diff --git a/cmake/CMakeLists.txt b/cmake/CMakeLists.txt index e961fe25d3..91fb930be2 100644 --- a/cmake/CMakeLists.txt +++ b/cmake/CMakeLists.txt @@ -589,6 +589,7 @@ if(BUILD_TOOLS) enable_language(Fortran) add_executable(chain.x ${LAMMPS_TOOLS_DIR}/chain.f) target_link_libraries(chain.x ${CMAKE_Fortran_IMPLICIT_LINK_LIBRARIES}) + install(TARGETS chain.x DESTINATION ${CMAKE_INSTALL_BINDIR}) endif() enable_language(C) diff --git a/cmake/Modules/FindKIM-API.cmake b/cmake/Modules/FindKIM-API.cmake index 5108b0f98c..17c195e62f 100644 --- a/cmake/Modules/FindKIM-API.cmake +++ b/cmake/Modules/FindKIM-API.cmake @@ -37,6 +37,26 @@ # KIM-API-CMAKE_Fortran_COMPILER # +function(_KIMAPI_GET_VERSION _OUT_ver _version_hdr) + if(NOT EXISTS ${_version_hdr}) + message(FATAL_ERROR "Header file ${_version_hdr} not found (check value of KIM-API_INCLUDE_DIR)") + endif() + foreach(_var KIM_VERSION_MAJOR KIM_VERSION_MINOR KIM_VERSION_PATCH) + file(STRINGS ${_version_hdr} _contents REGEX "#define ${_var}[ \t]+") + if(_contents) + string(REGEX REPLACE ".*#define ${_var}[ \t]+([0-9]+).*" "\\1" _${_var} "${_contents}") + if(${_${_var}} STREQUAL "") + message(FATAL_ERROR "Version parsing failed for ${_var} in ${_version_hdr}, got empty return!") + elseif(NOT ${_${_var}} MATCHES "^[0-9]+$") + message(FATAL_ERROR "Version parsing failed for ${_var} in ${_version_hdr}, excepted a number but got ${_${_var}}!") + endif() + else() + message(FATAL_ERROR "No ${_var} line found in include file ${_version_hdr}") + endif() + endforeach() + set(${_OUT_ver} ${_KIM_VERSION_MAJOR}.${_KIM_VERSION_MINOR}.${_KIM_VERSION_PATCH} PARENT_SCOPE) +endfunction() + if(KIM-API_FIND_QUIETLY) set(REQ_OR_QUI "QUIET") else() @@ -54,6 +74,12 @@ if(KIM-API_FOUND) pkg_get_variable(KIM-API_CMAKE_Fortran_COMPILER libkim-api CMAKE_Fortran_COMPILER) endif() +if(KIM-API_INCLUDEDIR) + _KIMAPI_GET_VERSION(KIM-API_VERSION ${KIM-API_INCLUDEDIR}/KIM_Version.h) +else() + set(KIM-API_VERSION 0) +endif() + # handle the QUIETLY and REQUIRED arguments and set KIM-API_FOUND to TRUE # if all listed variables are TRUE -find_package_handle_standard_args(KIM-API REQUIRED_VARS KIM-API_LIBRARIES) +find_package_handle_standard_args(KIM-API REQUIRED_VARS KIM-API_LIBRARIES VERSION_VAR KIM-API_VERSION) diff --git a/cmake/Modules/Packages/KIM.cmake b/cmake/Modules/Packages/KIM.cmake index 31586bfbe0..8d17225760 100644 --- a/cmake/Modules/Packages/KIM.cmake +++ b/cmake/Modules/Packages/KIM.cmake @@ -1,4 +1,5 @@ if(PKG_KIM) + set(KIM-API_MIN_VERSION 2.1) find_package(CURL) if(CURL_FOUND) include_directories(${CURL_INCLUDE_DIRS}) @@ -7,10 +8,17 @@ if(PKG_KIM) endif() find_package(KIM-API QUIET) if(KIM-API_FOUND) - set(DOWNLOAD_KIM_DEFAULT OFF) + if (KIM-API_VERSION VERSION_LESS ${KIM-API_MIN_VERSION}) + if ("${DOWNLOAD_KIM}" STREQUAL "") + message(WARNING "Unsuitable KIM-API version \"${KIM-API_VERSION}\" found, but required is at least \"${KIM-API_MIN_VERSION}\". Default behavior set to download and build our own.") + endif() + set(DOWNLOAD_KIM_DEFAULT ON) + else() + set(DOWNLOAD_KIM_DEFAULT OFF) + endif() else() - if (NOT DOWNLOAD_KIM) - message(WARNING "KIM-API package not found. We will download and build our own") + if ("${DOWNLOAD_KIM}" STREQUAL "") + message(WARNING "KIM-API package not found. Default behavior set to download and build our own") endif() set(DOWNLOAD_KIM_DEFAULT ON) endif() @@ -28,8 +36,8 @@ if(PKG_KIM) message(FATAL_ERROR "Compiling the KIM-API library requires a Fortran compiler") endif() ExternalProject_Add(kim_build - URL https://s3.openkim.org/kim-api/kim-api-2.1.2.txz - URL_MD5 6ac52e14ef52967fc7858220b208cba5 + URL https://s3.openkim.org/kim-api/kim-api-2.1.3.txz + URL_MD5 6ee829a1bbba5f8b9874c88c4c4ebff8 BINARY_DIR build CMAKE_ARGS -DCMAKE_C_COMPILER=${CMAKE_C_COMPILER} -DCMAKE_CXX_COMPILER=${CMAKE_CXX_COMPILER} @@ -42,7 +50,7 @@ if(PKG_KIM) set(KIM-API_LDFLAGS ${INSTALL_DIR}/${CMAKE_INSTALL_LIBDIR}/libkim-api${CMAKE_SHARED_LIBRARY_SUFFIX}) list(APPEND LAMMPS_DEPS kim_build) else() - find_package(KIM-API REQUIRED) + find_package(KIM-API ${KIM-API_MIN_VERSION} REQUIRED) endif() list(APPEND LAMMPS_LINK_LIBS "${KIM-API_LDFLAGS}") include_directories(${KIM-API_INCLUDE_DIRS}) diff --git a/cmake/Modules/Packages/KOKKOS.cmake b/cmake/Modules/Packages/KOKKOS.cmake index 2f7d401802..0e5bf70a41 100644 --- a/cmake/Modules/Packages/KOKKOS.cmake +++ b/cmake/Modules/Packages/KOKKOS.cmake @@ -23,6 +23,7 @@ if(PKG_KOKKOS) ${KOKKOS_PKG_SOURCES_DIR}/fix_nh_kokkos.cpp ${KOKKOS_PKG_SOURCES_DIR}/nbin_kokkos.cpp ${KOKKOS_PKG_SOURCES_DIR}/npair_kokkos.cpp + ${KOKKOS_PKG_SOURCES_DIR}/npair_halffull_kokkos.cpp ${KOKKOS_PKG_SOURCES_DIR}/domain_kokkos.cpp ${KOKKOS_PKG_SOURCES_DIR}/modify_kokkos.cpp) @@ -38,6 +39,7 @@ if(PKG_KOKKOS) # register kokkos-only styles RegisterNBinStyle(${KOKKOS_PKG_SOURCES_DIR}/nbin_kokkos.h) RegisterNPairStyle(${KOKKOS_PKG_SOURCES_DIR}/npair_kokkos.h) + RegisterNPairStyle(${KOKKOS_PKG_SOURCES_DIR}/npair_halffull_kokkos.h) if(PKG_USER-DPD) get_property(KOKKOS_PKG_SOURCES GLOBAL PROPERTY KOKKOS_PKG_SOURCES) diff --git a/doc/src/Commands_fix.txt b/doc/src/Commands_fix.txt index d2d781d4b2..cfd2bcf2ef 100644 --- a/doc/src/Commands_fix.txt +++ b/doc/src/Commands_fix.txt @@ -232,6 +232,7 @@ OPT. "wall/lj1043"_fix_wall.html, "wall/lj126"_fix_wall.html, "wall/lj93 (k)"_fix_wall.html, +"wall/morse"_fix_wall.html, "wall/piston"_fix_wall_piston.html, "wall/reflect (k)"_fix_wall_reflect.html, "wall/region"_fix_wall_region.html, diff --git a/doc/src/Commands_pair.txt b/doc/src/Commands_pair.txt index 6077fad8ec..47d4c40d8e 100644 --- a/doc/src/Commands_pair.txt +++ b/doc/src/Commands_pair.txt @@ -65,6 +65,7 @@ OPT. "colloid (go)"_pair_colloid.html, "comb (o)"_pair_comb.html, "comb3"_pair_comb.html, +"cosine/squared"_pair_cosine_squared.html, "coul/cut (gko)"_pair_coul.html, "coul/cut/soft (o)"_pair_fep_soft.html, "coul/debye (gko)"_pair_coul.html, diff --git a/doc/src/Eqs/pair_cosine_squared.jpg b/doc/src/Eqs/pair_cosine_squared.jpg new file mode 100644 index 0000000000..682800652d Binary files /dev/null and b/doc/src/Eqs/pair_cosine_squared.jpg differ diff --git a/doc/src/Eqs/pair_cosine_squared.tex b/doc/src/Eqs/pair_cosine_squared.tex new file mode 100644 index 0000000000..96ac6a305e --- /dev/null +++ b/doc/src/Eqs/pair_cosine_squared.tex @@ -0,0 +1,16 @@ +\documentclass[12pt]{article} + +\usepackage{amsmath} + +\begin{document} + +\begin{align*} +E = +\begin{cases} +-\epsilon& \quad r < \sigma \\ +-\epsilon\cos\left(\frac{\pi\left(r - \sigma\right)}{2\left(r_c - \sigma\right)}\right)&\quad \sigma \leq r < r_c \\ +0& \quad r \geq r_c +\end{cases} +\end{align*} + +\end{document} diff --git a/doc/src/Eqs/pair_cosine_squared_wca.jpg b/doc/src/Eqs/pair_cosine_squared_wca.jpg new file mode 100644 index 0000000000..086bc63673 Binary files /dev/null and b/doc/src/Eqs/pair_cosine_squared_wca.jpg differ diff --git a/doc/src/Eqs/pair_cosine_squared_wca.tex b/doc/src/Eqs/pair_cosine_squared_wca.tex new file mode 100644 index 0000000000..c086be9306 --- /dev/null +++ b/doc/src/Eqs/pair_cosine_squared_wca.tex @@ -0,0 +1,11 @@ +\documentstyle[12pt]{article} + +\begin{document} + +$$ + E = \epsilon \left[ \left(\frac{\sigma}{r}\right)^{12} - + 2\left(\frac{\sigma}{r}\right)^6 + 1\right] + , \quad r < \sigma +$$ + +\end{document} diff --git a/doc/src/Howto_chunk.txt b/doc/src/Howto_chunk.txt index e29cf13167..ef9b49f87c 100644 --- a/doc/src/Howto_chunk.txt +++ b/doc/src/Howto_chunk.txt @@ -136,7 +136,9 @@ The "compute chunk/spread/atom"_compute_chunk_spread_atom.html command spreads per-chunk values to each atom in the chunk, producing per-atom values as its output. This can be useful for outputting per-chunk values to a per-atom "dump file"_dump.html. Or for using an atom's -associated chunk value in an "atom-style variable"_variable.html. +associated chunk value in an "atom-style variable"_variable.html. Or +as input to the "fix ave/chunk"_fix_ave_chunk.html command to +spatially average per-chunk values calculated by a per-chunk compute. The "compute reduce/chunk"_compute_reduce_chunk.html command reduces a peratom value across the atoms in each chunk to produce a value per @@ -184,12 +186,20 @@ compute cc1 all chunk/atom c_cluster compress yes compute size all property/chunk cc1 count fix 1 all ave/histo 100 1 100 0 20 20 c_size mode vector ave running beyond ignore file tmp.histo :pre -(6) An example of using a per-chunk value to apply per-atom forces to +(6) An example for using a per-chunk value to apply per-atom forces to compress individual polymer chains (molecules) in a mixture, is explained on the "compute chunk/spread/atom"_compute_chunk_spread_atom.html command doc page. -(7) An example of using one set of per-chunk values for molecule +(7) An example for using one set of per-chunk values for molecule chunks, to create a 2nd set of micelle-scale chunks (clustered molecules, due to hydrophobicity), is explained on the "compute chunk/reduce"_compute_reduce_chunk.html command doc page. + +(8) An example for using one set of per-chunk values (dipole moment +vectors) for molecule chunks, spreading the values to each atom in +each chunk, then defining a second set of chunks as spatial bins, and +using the "fix ave/chunk"_fix_ave_chunk.html command to calculate an +average dipole moment vector for each bin. This example is explained +on the "compute chunk/spread/atom"_compute_chunk_spread_atom.html +command doc page. diff --git a/doc/src/Howto_walls.txt b/doc/src/Howto_walls.txt index 7522118582..4e4f0c5d6f 100644 --- a/doc/src/Howto_walls.txt +++ b/doc/src/Howto_walls.txt @@ -59,14 +59,15 @@ granular particles; all the other commands create smooth walls. "fix wall/lj126"_fix_wall.html - flat walls, with Lennard-Jones 12/6 potential "fix wall/colloid"_fix_wall.html - flat walls, with "pair_style colloid"_pair_colloid.html potential "fix wall/harmonic"_fix_wall.html - flat walls, with repulsive harmonic spring potential +"fix wall/morse"_fix_wall.html - flat walls, with Morse potential "fix wall/region"_fix_wall_region.html - use region surface as wall "fix wall/gran"_fix_wall_gran.html - flat or curved walls with "pair_style granular"_pair_gran.html potential :ul -The {lj93}, {lj126}, {colloid}, and {harmonic} styles all allow the -flat walls to move with a constant velocity, or oscillate in time. -The "fix wall/region"_fix_wall_region.html command offers the most -generality, since the region surface is treated as a wall, and the -geometry of the region can be a simple primitive volume (e.g. a +The {lj93}, {lj126}, {colloid}, {harmonic}, and {morse} styles all +allow the flat walls to move with a constant velocity, or oscillate in +time. The "fix wall/region"_fix_wall_region.html command offers the +most generality, since the region surface is treated as a wall, and +the geometry of the region can be a simple primitive volume (e.g. a sphere, or cube, or plane), or a complex volume made from the union and intersection of primitive volumes. "Regions"_region.html can also specify a volume "interior" or "exterior" to the specified primitive diff --git a/doc/src/JPG/pair_cosine_squared_graphs.jpg b/doc/src/JPG/pair_cosine_squared_graphs.jpg new file mode 100644 index 0000000000..43559d7ca0 Binary files /dev/null and b/doc/src/JPG/pair_cosine_squared_graphs.jpg differ diff --git a/doc/src/compute.txt b/doc/src/compute.txt index 2a9b2b82f7..214fbdefc4 100644 --- a/doc/src/compute.txt +++ b/doc/src/compute.txt @@ -217,6 +217,7 @@ compute"_Commands_compute.html doc page are followed by one or more of "heat/flux"_compute_heat_flux.html - heat flux through a group of atoms "heat/flux/tally"_compute_tally.html - "hexorder/atom"_compute_hexorder_atom.html - bond orientational order parameter q6 +"hma"_compute_hma.html - harmonically mapped averaging for atomic crystals "improper"_compute_improper.html - energy of each improper sub-style "improper/local"_compute_improper_local.html - angle of each improper "inertia/chunk"_compute_inertia_chunk.html - inertia tensor for each chunk diff --git a/doc/src/compute_chunk_spread_atom.txt b/doc/src/compute_chunk_spread_atom.txt index 4afb62683e..c84fe679ee 100644 --- a/doc/src/compute_chunk_spread_atom.txt +++ b/doc/src/compute_chunk_spread_atom.txt @@ -30,11 +30,18 @@ compute 1 all chunk/spread/atom mychunk c_com[*] c_gyration :pre [Description:] Define a calculation that "spreads" one or more per-chunk values to -each atom in the chunk. This can be useful for creating a "dump -file"_dump.html where each atom lists info about the chunk it is in, -e.g. for post-processing purposes. It can also be used in "atom-style -variables"_variable.html that need info about the chunk each atom is -in. Examples are given below. +each atom in the chunk. This can be useful in several scenarios: + +For creating a "dump file"_dump.html where each atom lists info about +the chunk it is in, e.g. for post-processing purposes. :ulb,l + +To access chunk value in "atom-style variables"_variable.html that +need info about the chunk each atom is in. :l + +To use the "fix ave/chunk"_fix_ave_chunk.html command to spatially +average per-chunk values calculated by a per-chunk compute. :l,ule + +Examples are given below. In LAMMPS, chunks are collections of atoms defined by a "compute chunk/atom"_compute_chunk_atom.html command, which assigns each atom @@ -148,6 +155,28 @@ thermo_style custom step etotal press v_ave :pre :line +Here is an example for using one set of chunks, defined for molecules, +to compute the dipole moment vector for each chunk. E.g. for water +molecules. Then spreading those values to each atom in each chunk. +Then defining a second set of chunks based on spatial bins. And +finally, using the "fix ave/chunk"_fix_ave_chunk.html command to +calculate an average dipole moment vector per spatial bin. + +compute cmol all chunk/atom molecule +compute dipole all dipole/chunk cmol +compute spread all chunk/spread/atom cmol c_dipole\[1\] c_dipole\[2\] c_dipole\[3\] +compute cspatial all chunk/atom bin/1d z lower 0.1 units reduced +fix ave all ave/chunk 100 10 1000 cspatial c_spread\[*\] :pre + +Note that the "fix ave/chunk"_fix_ave_chunk.html command requires +per-atom values as input. That is why the compute chunk/spread/atom +command is used to assign per-chunk values to each atom in the chunk. +If a molecule straddles bin boundaries, each of its atoms contributes +in a weighted manner to the average dipole moment of the spatial bin +it is in. + +:line + [Output info:] This compute calculates a per-atom vector or array, which can be diff --git a/doc/src/compute_hma.txt b/doc/src/compute_hma.txt new file mode 100644 index 0000000000..4ab355abd7 --- /dev/null +++ b/doc/src/compute_hma.txt @@ -0,0 +1,184 @@ +"LAMMPS WWW Site"_lws - "LAMMPS Documentation"_ld - "LAMMPS Commands"_lc :c + +:link(lws,http://lammps.sandia.gov) +:link(ld,Manual.html) +:link(lc,Section_commands.html#comm) + +:line + +compute hma command :h3 + +[Syntax:] + +compute ID group-ID hma temp-ID keyword ... :pre + +ID, group-ID are documented in "compute"_compute.html command :l +hma = style name of this compute command :l +temp-ID = ID of fix that specifies the set temperature during canonical simulation :l +keyword = {anharmonic} {u} {p Pharm} {cv} :l + {anharmonic} = compute will return anharmonic property values + {u} = compute will return potential energy + {p} = compute will return pressure. the following keyword must be the difference between the harmonic pressure and lattice pressure as described below + {cv} = compute will return the heat capacity :pre +:ule + +[Examples:] + +compute 2 all hma 1 u +compute 2 all hma 1 anharmonic u p 0.9 +compute 2 all hma 1 u cv :pre + + + +[Description:] + +Define a computation that calculates the properties of a solid (potential +energy, pressure or heat capacity), using the harmonically-mapped averaging +(HMA) method. +This command yields much higher precision than the equivalent compute commands +("compute pe"_compute_pe.html, "compute pressure"_compute_pressure.html, etc.) +commands during a canonical simulation of an atomic crystal. Specifically, +near melting HMA can yield averages of a given precision an order of magnitude +faster than conventional methods, and this only improves as the temperatures is +lowered. This is particularly important for evaluating the free energy by +thermodynamic integration, where the low-temperature contributions are the +greatest source of statistical uncertainty. Moreover, HMA has other +advantages, including smaller potential-truncation effects, finite-size +effects, smaller timestep inaccuracy, faster equilibration and shorter +decorrelation time. + +HMA should not be used if atoms are expected to diffuse. It is also +restricted to simulations in the NVT ensemble. While this compute may be +used with any potential in LAMMPS, it will provide inaccurate results +for potentials that do not go to 0 at the truncation distance; +"pair_lj_smooth_linear"_pair_lj_smooth_linear.html and Ewald summation should +work fine, while "pair_lj"_pair_lj.html will perform poorly unless +the potential is shifted (via "pair_modify"_pair_modify.html shift) or the cutoff is large. Furthermore, computation of the heat capacity with +this compute is restricted to those that implement the single_hessian method +in Pair. Implementing single_hessian in additional pair styles is simple. +Please contact Andrew Schultz (ajs42 at buffalo.edu) and David Kofke (kofke at +buffalo.edu) if your desired pair style does not have this method. This is +the list of pair styles that currently implement pair_hessian: + +"lj_smooth_linear"_pair_lj_smooth_linear.html :l +:ule + +In this method, the analytically known harmonic behavior of a crystal is removed from the traditional ensemble +averages, which leads to an accurate and precise measurement of the anharmonic contributions without contamination +by noise produced by the already-known harmonic behavior. +A detailed description of this method can be found in ("Moustafa"_#hma-Moustafa). The potential energy is computed by the formula: + +\begin\{equation\} +\left< U\right>_\{HMA\} = \frac\{d\}\{2\} (N-1) k_B T + \left< U + \frac\{1\}\{2\} F\bullet\Delta r \right> +\end\{equation\} + +where \(N\) is the number of atoms in the system, \(k_B\) is Boltzmann's +constant, \(T\) is the temperature, \(d\) is the +dimensionality of the system (2 or 3 for 2d/3d), \(F\bullet\Delta r\) is the sum of dot products of the +atomic force vectors and displacement (from lattice sites) vectors, and \(U\) is the sum of +pair, bond, angle, dihedral, improper, kspace (long-range), and fix energies. + +The pressure is computed by the formula: + +\begin\{equation\} +\left< P\right>_\{HMA\} = \Delta \hat P + \left< P_\{vir\} + \frac\{\beta \Delta \hat P - \rho\}\{d(N-1)\} F\bullet\Delta r \right> +\end\{equation\} + +where \(\rho\) is the number density of the system, \(\Delta \hat P\) is the +difference between the harmonic and lattice pressure, \(P_\{vir\}\) is +the virial pressure computed as the sum of pair, bond, angle, dihedral, +improper, kspace (long-range), and fix contributions to the force on each +atom, and \(k_B=1/k_B T\). Although the method will work for any value of \(\Delta \hat P\) +specified (use pressure "units"_units.html), the precision of the resultant +pressure is sensitive to \(\Delta \hat P\); the precision tends to be +best when \(\Delta \hat P\) is the actual the difference between the lattice +pressure and harmonic pressure. + +\begin\{equation\} +\left_\{HMA\} = \frac\{d\}\{2\} (N-1) k_B + \frac\{1\}\{k_B T^2\} \left( \left< +U_\{HMA\}^2 \right> - \left^2 \right) + \frac\{1\}\{4 T\} +\left< F\bullet\Delta r + \Delta r \bullet \Phi \bullet \Delta r \right> +\end\{equation\} + +where \(\Phi\) is the Hessian matrix. The compute hma command +computes the full expression for \(C_V\) except for the +\(\left^2\) in the variance term, which can be obtained by +passing the {u} keyword; you must add this extra contribution to the \(C_V\) +value reported by this compute. The variance term can cause significant +round-off error when computing \(C_V\). To address this, the {anharmonic} +keyword can be passed and/or the output format can be specified with more +digits. + +thermo_modify format float '%22.15e' :pre + +The {anharmonic} keyword will instruct the compute to return anharmonic +properties rather than the full properties, which include lattice, harmonic +and anharmonic contributions. +When using this keyword, the compute must be first active (it must be included +via a "thermo_style custom"_thermo_style.html command) while the atoms are +still at their lattice sites (before equilibration). + +The temp-ID specified with compute hma command should be same as the fix-ID of Nose-Hoover ("fix nvt"_fix_nh.html) or +Berendsen ("fix temp/berendsen"_fix_temp_berendsen.html) thermostat used for the simulation. While using this command, Langevin thermostat +("fix langevin"_fix_langevin.html) +should be avoided as its extra forces interfere with the HMA implementation. + + + +NOTE: Compute hma command should be used right after the energy minimization, when the atoms are at their lattice sites. +The simulation should not be started before this command has been used in the input script. + + +The following example illustrates the placement of this command in the input script: + + +min_style cg +minimize 1e-35 1e-15 50000 500000 +compute 1 all hma thermostatid u +fix thermostatid all nvt temp 600.0 600.0 100.0 :pre + + + +NOTE: Compute hma should be used when the atoms of the solid do not diffuse. Diffusion will reduce the precision in the potential energy computation. + + +NOTE: The "fix_modify energy yes"_fix_modify.html command must also be specified if a fix is to contribute potential energy to this command. + +An example input script that uses this compute is included in +examples/USER/hma/ along with corresponding LAMMPS output showing that the HMA +properties fluctuate less than the corresponding conventional properties. + +[Output info:] + +This compute calculates a global vector that includes the n properties +requested as arguments to the command (the potential energy, pressure and/or heat +capacity). The elements of the vector can be accessed by indices 1-n by any +command that uses global vector values as input. See the "Howto +output"_Howto_output.html doc page for an overview of LAMMPS output options. + +The vector values calculated by this compute are "extensive". The +scalar value will be in energy "units"_units.html. + +[Restrictions:] + +This compute is part of the USER-MISC package. It is enabled only +if LAMMPS was built with that package. See the "Build +package"_Build_package.html doc page for more info. + +Usage restricted to canonical (NVT) ensemble simulation only. + +[Related commands:] + +"compute pe"_compute_pe.html, "compute pressure"_compute_pressure.html + +"dynamical matrix"_dynamical_matrix.html provides a finite difference +formulation of the hessian provided by Pair's single_hessian, which is used by +this compute. + +[Default:] none + +:line + +:link(hma-Moustafa) +[(Moustafa)] Sabry G. Moustafa, Andrew J. Schultz, and David A. Kofke, {Very fast averaging of thermal properties of crystals by molecular simulation}, +"Phys. Rev. E \[92\], 043303 (2015)"_https://link.aps.org/doi/10.1103/PhysRevE.92.043303 diff --git a/doc/src/computes.txt b/doc/src/computes.txt index 84fcd13da1..b24387e856 100644 --- a/doc/src/computes.txt +++ b/doc/src/computes.txt @@ -47,6 +47,7 @@ Computes :h1 compute_gyration_shape compute_heat_flux compute_hexorder_atom + compute_hma compute_improper compute_improper_local compute_inertia_chunk diff --git a/doc/src/dynamical_matrix.txt b/doc/src/dynamical_matrix.txt index a7dc4e442e..6291bdec52 100644 --- a/doc/src/dynamical_matrix.txt +++ b/doc/src/dynamical_matrix.txt @@ -47,6 +47,9 @@ package"_Build_package.html doc page for more info. "fix phonon"_fix_phonon.html +"compute hma"_compute_hma.html uses an analytic formulation of the hessian +provided by Pair's single_hessian. + [Default:] The default settings are file = "dynmat.dyn", binary = no diff --git a/doc/src/fix.txt b/doc/src/fix.txt index 409fde3503..1dd9cc9f1b 100644 --- a/doc/src/fix.txt +++ b/doc/src/fix.txt @@ -244,7 +244,7 @@ accelerated styles exist. "mscg"_fix_mscg.html - apply MSCG method for force-matching to generate coarse grain models "msst"_fix_msst.html - multi-scale shock technique (MSST) integration "mvv/dpd"_fix_mvv_dpd.html - DPD using the modified velocity-Verlet integration algorithm -"mvv/edpd"_fix_mvv_dpd.html - constant energy DPD using the modified velocity-Verlet algrithm +"mvv/edpd"_fix_mvv_dpd.html - constant energy DPD using the modified velocity-Verlet algorithm "mvv/tdpd"_fix_mvv_dpd.html - constant temperature DPD using the modified velocity-Verlet algorithm "neb"_fix_neb.html - nudged elastic band (NEB) spring forces "nph"_fix_nh.html - constant NPH time integration via Nose/Hoover @@ -371,6 +371,7 @@ accelerated styles exist. "wall/lj1043"_fix_wall.html - Lennard-Jones 10-4-3 wall "wall/lj126"_fix_wall.html - Lennard-Jones 12-6 wall "wall/lj93"_fix_wall.html - Lennard-Jones 9-3 wall +"wall/morse"_fix_wall.html - Morse potential wall "wall/piston"_fix_wall_piston.html - moving reflective piston wall "wall/reflect"_fix_wall_reflect.html - reflecting wall(s) "wall/region"_fix_wall_region.html - use region surface as wall diff --git a/doc/src/fix_wall.txt b/doc/src/fix_wall.txt index 162e32c68c..7868bacf04 100644 --- a/doc/src/fix_wall.txt +++ b/doc/src/fix_wall.txt @@ -12,16 +12,18 @@ fix wall/lj126 command :h3 fix wall/lj1043 command :h3 fix wall/colloid command :h3 fix wall/harmonic command :h3 +fix wall/morse command :h3 [Syntax:] fix ID group-ID style face args ... keyword value ... :pre ID, group-ID are documented in "fix"_fix.html command :ulb,l -style = {wall/lj93} or {wall/lj126} or {wall/lj1043} or {wall/colloid} or {wall/harmonic} :l +style = {wall/lj93} or {wall/lj126} or {wall/lj1043} or {wall/colloid} or {wall/harmonic} or {wall/morse} :l one or more face/arg pairs may be appended :l face = {xlo} or {xhi} or {ylo} or {yhi} or {zlo} or {zhi} :l - args = coord epsilon sigma cutoff + args for styles {lj93} or {lj126} or {lj1043} or {colloid} or {harmonic} :l + args = coord epsilon sigma cutoff coord = position of wall = EDGE or constant or variable EDGE = current lo or hi edge of simulation box constant = number like 0.0 or -30.0 (distance units) @@ -31,6 +33,19 @@ face = {xlo} or {xhi} or {ylo} or {yhi} or {zlo} or {zhi} :l sigma = size factor for wall-particle interaction (distance units) sigma can be a variable (see below) cutoff = distance from wall at which wall-particle interaction is cut off (distance units) :pre + args for style {morse} :l + args = coord D_0 alpha r_0 cutoff + coord = position of wall = EDGE or constant or variable + EDGE = current lo or hi edge of simulation box + constant = number like 0.0 or -30.0 (distance units) + variable = "equal-style variable"_variable.html like v_x or v_wiggle + D_0 = depth of the potential (energy units) + D_0 can be a variable (see below) + alpha = width factor for wall-particle interaction (1/distance units) + alpha can be a variable (see below) + r_0 = distance of the potential minimum from the face of region (distance units) + r_0 can be a variable (see below) + cutoff = distance from wall at which wall-particle interaction is cut off (distance units) :pre zero or more keyword/value pairs may be appended :l keyword = {units} or {fld} :l {units} value = {lattice} or {box} @@ -48,6 +63,7 @@ keyword = {units} or {fld} :l fix wallhi all wall/lj93 xlo -1.0 1.0 1.0 2.5 units box fix wallhi all wall/lj93 xhi EDGE 1.0 1.0 2.5 +fix wallhi all wall/morse xhi EDGE 1.0 1.0 1.0 2.5 units box fix wallhi all wall/lj126 v_wiggle 23.2 1.0 1.0 2.5 fix zwalls all wall/colloid zlo 0.0 1.0 1.0 0.858 zhi 40.0 1.0 1.0 0.858 :pre @@ -80,6 +96,10 @@ potential: :c,image(Eqs/fix_wall_harmonic.jpg) +For style {wall/morse}, the energy E is given by a Morse potential: + +:c,image(Eqs/pair_morse.jpg) + In all cases, {r} is the distance from the particle to the wall at position {coord}, and Rc is the {cutoff} distance at which the particle and wall no longer interact. The energy of the wall @@ -147,7 +167,13 @@ constant K, and has units (energy/distance^2). The input parameter spring is at the {cutoff}. This is a repulsive-only spring since the interaction is truncated at the {cutoff} -For any wall, the {epsilon} and/or {sigma} parameter can be specified +For the {wall/morse} style, the three parameters are in this order: +{D_0} the depth of the potential, {alpha} the width parameter, and +{r_0} the location of the minimum. {D_0} has energy units, {alpha} +inverse distance units, and {r_0} distance units. + +For any wall, the {epsilon} and/or {sigma} and/or {alpha} parameter can +be specified as an "equal-style variable"_variable.html, in which case it should be specified as v_name, where name is the variable name. As with a variable wall position, the variable is evaluated each timestep and diff --git a/doc/src/fix_wall_region.txt b/doc/src/fix_wall_region.txt index 559a2f0d89..702ca8e694 100644 --- a/doc/src/fix_wall_region.txt +++ b/doc/src/fix_wall_region.txt @@ -10,19 +10,27 @@ fix wall/region command :h3 [Syntax:] -fix ID group-ID wall/region region-ID style epsilon sigma cutoff :pre +fix ID group-ID wall/region region-ID style args ... cutoff :pre -ID, group-ID are documented in "fix"_fix.html command -wall/region = style name of this fix command -region-ID = region whose boundary will act as wall -style = {lj93} or {lj126} or {lj1043} or {colloid} or {harmonic} -epsilon = strength factor for wall-particle interaction (energy or energy/distance^2 units) -sigma = size factor for wall-particle interaction (distance units) -cutoff = distance from wall at which wall-particle interaction is cut off (distance units) :ul +ID, group-ID are documented in "fix"_fix.html command :ulb,l +wall/region = style name of this fix command :l +region-ID = region whose boundary will act as wall :l +style = {lj93} or {lj126} or {lj1043} or {colloid} or {harmonic} or {morse} :l +args for styles {lj93} or {lj126} or {lj1043} or {colloid} or {harmonic} = :l + epsilon = strength factor for wall-particle interaction (energy or energy/distance^2 units) + sigma = size factor for wall-particle interaction (distance units) :pre +args for style {morse} = :l + D_0 = depth of the potential (energy units) + alpha = width parameter (1/distance units) + r_0 = distance of the potential minimum from wall position (distance units) :pre +cutoff = distance from wall at which wall-particle interaction is cut off (distance units) :l +:ule [Examples:] -fix wall all wall/region mySphere lj93 1.0 1.0 2.5 :pre +fix wall all wall/region mySphere lj93 1.0 1.0 2.5 +fix wall all wall/region mySphere harmonic 1.0 0.0 2.5 +fix wall all wall/region box_top morse 1.0 1.0 1.5 3.0 :pre [Description:] @@ -122,15 +130,22 @@ the "pair_style colloid"_pair_colloid.html potential: :c,image(Eqs/fix_wall_colloid.jpg) For style {wall/harmonic}, the energy E is given by a harmonic spring -potential: +potential (the distance parameter is ignored): :c,image(Eqs/fix_wall_harmonic.jpg) +For style {wall/morse}, the energy E is given by the Morse potential: + +:c,image(Eqs/pair_morse.jpg) + +Unlike other styles, this requires three parameters ({D_0}, {alpha}, {r_0} +in this order) instead of two like for the other wall styles. + In all cases, {r} is the distance from the particle to the region surface, and Rc is the {cutoff} distance at which the particle and -surface no longer interact. The energy of the wall potential is -shifted so that the wall-particle interaction energy is 0.0 at the -cutoff distance. +surface no longer interact. The cutoff is always the last argument. +The energy of the wall potential is shifted so that the wall-particle +interaction energy is 0.0 at the cutoff distance. For a full description of these wall styles, see fix_style "wall"_fix_wall.html @@ -179,7 +194,9 @@ option for this fix. "fix wall/lj93"_fix_wall.html, "fix wall/lj126"_fix_wall.html, +"fix wall/lj1043"_fix_wall.html, "fix wall/colloid"_fix_wall.html, +"fix wall/harmonic"_fix_wall.html, "fix wall/gran"_fix_wall_gran.html [Default:] none diff --git a/doc/src/lammps.book b/doc/src/lammps.book index ef5a4275df..3c856bde19 100644 --- a/doc/src/lammps.book +++ b/doc/src/lammps.book @@ -569,6 +569,7 @@ pair_charmm.html pair_class2.html pair_colloid.html pair_comb.html +pair_cosine_squared.html pair_coul.html pair_coul_diel.html pair_coul_shield.html diff --git a/doc/src/pair_cosine_squared.txt b/doc/src/pair_cosine_squared.txt new file mode 100644 index 0000000000..f60e33f70d --- /dev/null +++ b/doc/src/pair_cosine_squared.txt @@ -0,0 +1,108 @@ +"LAMMPS WWW Site"_lws - "LAMMPS Documentation"_ld - "LAMMPS Commands"_lc :c + +:link(lws,http://lammps.sandia.gov) +:link(ld,Manual.html) +:link(lc,Commands_all.html) + +:line + +pair_style cosine/squared command :h3 + +[Syntax:] + +pair_style cosine/squared cutoff :pre + +cutoff = global cutoff for cosine-squared interactions (distance units) :ul + +pair_coeff i j eps sigma +pair_coeff i j eps sigma cutoff +pair_coeff i j eps sigma wca +pair_coeff i j eps sigma cutoff wca :pre + +i,j = a particle type +eps = interaction strength, i.e. the depth of the potential minimum (energy units) +sigma = distance of the potential minimum from 0 +cutoff = the cutoff distance for this pair type, if different from global (distance units) +wca = if specified a Weeks-Chandler-Andersen potential (with eps strength and minimum at sigma) is added, otherwise not :ul + +[Examples:] + +pair_style cosine/squared 3.0 +pair_coeff * * 1.0 1.3 +pair_coeff 1 3 1.0 1.3 2.0 +pair_coeff 1 3 1.0 1.3 wca +pair_coeff 1 3 1.0 1.3 2.0 wca :pre + +[Description:] + +Style {cosine/squared} computes a potential of the form + +:c,image(Eqs/pair_cosine_squared.jpg) + +between two point particles, where (sigma, -epsilon) is the location of +the (rightmost) minimum of the potential, as explained in the syntax +section above. + +This potential was first used in (Cooke)_#CKD for a coarse-grained lipid +membrane model. It is generally very useful as a non-specific +interaction potential because it is fully adjustable in depth and width +while joining the minimum at (sigma, -epsilon) and zero at (cutoff, 0) +smoothly, requiring no shifting and causing no related artifacts, tail +energy calculations etc. This evidently requires {cutoff} to be larger +than {sigma}. + +If the {wca} option is used then a Weeks-Chandler-Andersen potential +(Weeks)_#WCA is added to the above specified cosine-squared potential, +specifically the following: + +:c,image(Eqs/pair_cosine_squared_wca.jpg) + +In this case, and this case only, the {sigma} parameter can be equal to +{cutoff} (sigma = cutoff) which will result in ONLY the WCA potential +being used (and print a warning), so the minimum will be attained at +(sigma, 0). This is a convenience feature that enables a purely +repulsive potential to be used without a need to define an additional +pair style and use the hybrid styles. + +The energy and force of this pair style for parameters epsilon = 1.0, +sigma = 1.0, cutoff = 2.5, with and without the WCA potential, are shown +in the graphs below: + +:c,image(JPG/pair_cosine_squared_graphs.jpg) + +:line + +[Mixing, shift, table, tail correction, restart, rRESPA info]: + +Mixing is not supported for this style. + +The {shift}, {table} and {tail} options are not relevant for this style. + +This pair style writes its information to "binary restart +files"_restart.html, so pair_style and pair_coeff commands do not need +to be specified in an input script that reads a restart file. + +These pair styles can only be used via the {pair} keyword of the +"run_style respa"_run_style.html command. They do not support the +{inner}, {middle}, {outer} keywords. + +:line + +[Restrictions:] + +The {cosine/squared} style is part of the "USER-MISC" package. It is only +enabled if LAMMPS is build with that package. See the "Build +package"_Build_package.html doc page for more info. + +[Related commands:] + +"pair_coeff"_pair_coeff.html, +"pair_style lj/cut"_pair_lj.html + +[Default:] none + +:link(CKD) +[(Cooke)] "Cooke, Kremer and Deserno, Phys. Rev. E, 72, 011506 (2005)" + +:link(WCA) +[(Weeks)] "Weeks, Chandler and Andersen, J. Chem. Phys., 54, 5237 (1971)" diff --git a/doc/src/pair_style.txt b/doc/src/pair_style.txt index 8a35e5a467..1b8e6d46ec 100644 --- a/doc/src/pair_style.txt +++ b/doc/src/pair_style.txt @@ -129,6 +129,7 @@ accelerated styles exist. "colloid"_pair_colloid.html - integrated colloidal potential "comb"_pair_comb.html - charge-optimized many-body (COMB) potential "comb3"_pair_comb.html - charge-optimized many-body (COMB3) potential +"cosine/squared"_pair_cosine_squared.html - Cooke-Kremer-Deserno membrane model potential "coul/cut"_pair_coul.html - cutoff Coulombic potential "coul/cut/soft"_pair_fep_soft.html - Coulombic potential with a soft core "coul/debye"_pair_coul.html - cutoff Coulombic potential with Debye screening diff --git a/doc/src/pairs.txt b/doc/src/pairs.txt index 2f63f18bad..f36a87dea3 100644 --- a/doc/src/pairs.txt +++ b/doc/src/pairs.txt @@ -24,6 +24,7 @@ Pair Styles :h1 pair_class2 pair_colloid pair_comb + pair_cosine_squared pair_coul pair_coul_diel pair_coul_shield diff --git a/doc/utils/sphinx-config/false_positives.txt b/doc/utils/sphinx-config/false_positives.txt index 67252659bb..6d5112b4c7 100644 --- a/doc/utils/sphinx-config/false_positives.txt +++ b/doc/utils/sphinx-config/false_positives.txt @@ -45,6 +45,7 @@ Aidan aij airebo Aj +ajs ajaramil akohlmey Aktulga @@ -99,6 +100,7 @@ antisymmetry anton Antonelli api +Apoorva Appl Apu arccos @@ -356,6 +358,7 @@ Cii Cij cis civ +CKD Clang clearstore Cleary @@ -421,6 +424,7 @@ coreshell cornflowerblue cornsilk corotate +corotation corotational correlator cosineshifted @@ -521,6 +525,7 @@ Dcut de dE De +decorrelation debye Debye Decius @@ -1073,6 +1078,7 @@ Hilger histo histogrammed histogramming +hma hmaktulga hoc Hochbruck @@ -1329,6 +1335,8 @@ kmax Kmax Knizhnik knl +Kofke +kofke Kohlmeyer Kohn kokkos @@ -1716,6 +1724,7 @@ Morteza Mosayebi Moseler Moskalev +Moustafa mov mpi MPI @@ -2215,6 +2224,7 @@ PTM ptr pu purdue +Purohit pushstore pvar pw @@ -2432,6 +2442,7 @@ Ryckaert Rycroft Rydbergs Rz +Sabry saddlebrown Sadigh saed @@ -2991,6 +3002,7 @@ Waltham wavepacket wB Wbody +wca webpage Weckner WeinanE diff --git a/examples/COUPLE/python/example.py b/examples/COUPLE/python/example.py new file mode 100644 index 0000000000..ea268fe1ca --- /dev/null +++ b/examples/COUPLE/python/example.py @@ -0,0 +1,36 @@ +# this example requires the LAMMPS Python package (lammps.py) to be installed +# and LAMMPS to be loadable as shared library in LD_LIBRARY_PATH + +import lammps + +def callback(caller, ntimestep, nlocal, tag, x, fext): + """ + This callback receives a caller object that was setup when registering the callback + + In addition to timestep and number of local atoms, the tag and x arrays are passed as + NumPy arrays. The fext array is a force array allocated for fix external, which + can be used to apply forces to all atoms. Simply update the value in the array, + it will be directly written into the LAMMPS C arrays + """ + print("Data passed by caller (optional)", caller) + print("Timestep:", ntimestep) + print("Number of Atoms:", nlocal) + print("Atom Tags:", tag) + print("Atom Positions:", x) + print("Force Additions:", fext) + fext.fill(1.0) + print("Force additions after update:", fext) + print("="*40) + +L = lammps.lammps() +L.file("in.fix_external") + +# you can pass an arbitrary Python object to the callback every time it is called +# this can be useful if you need more state information such as the LAMMPS ptr to +# make additional library calls +custom_object = ["Some data", L] + +L.set_fix_external_callback("2", callback, custom_object) +L.command("run 100") + + diff --git a/examples/COUPLE/python/in.fix_external b/examples/COUPLE/python/in.fix_external new file mode 100644 index 0000000000..f222717c1a --- /dev/null +++ b/examples/COUPLE/python/in.fix_external @@ -0,0 +1,23 @@ +# LAMMPS input for coupling LAMMPS with Python via fix external + +units metal +dimension 3 +atom_style atomic +atom_modify sort 0 0.0 + +lattice diamond 5.43 +region box block 0 1 0 1 0 1 +create_box 1 box +create_atoms 1 box +mass 1 28.08 + +velocity all create 300.0 87293 loop geom + +fix 1 all nve +fix 2 all external pf/callback 1 1 + +#dump 2 all image 25 image.*.jpg type type & +# axes yes 0.8 0.02 view 60 -30 +#dump_modify 2 pad 3 + +thermo 1 diff --git a/examples/USER/misc/hma/README b/examples/USER/misc/hma/README new file mode 100644 index 0000000000..5af6ec15fa --- /dev/null +++ b/examples/USER/misc/hma/README @@ -0,0 +1,22 @@ +The example input script sets up a simple FCC crystal using the Lennard-Jones +potential. The script sets up the HMA compute to calculate the energy, pressure +and heat capacity. The output columns are: + +1: timestep +2: measured temperature +3: potential energy +4: HMA potential energy +5: pressure +6: HMA pressure +7: HMA heat capacity contribution + +Averages of the potential energy (#3 and #4) agree although #4 (HMA) is more precise. + +Averages of the pressure (#5 and #6) agree once the ideal gas +contribution is included; #6 (HMA) is more precise. + +The heat capacity can be computed from colume #3 (convential) as +Cv = Var(#3)/(k T^2) + +With HMA, the heat capacity can be computed from column #4 and #7 as +Cv = #7 + Var(#4)/(k T^2) diff --git a/examples/USER/misc/hma/hma.in b/examples/USER/misc/hma/hma.in new file mode 100644 index 0000000000..96f2ca1f2a --- /dev/null +++ b/examples/USER/misc/hma/hma.in @@ -0,0 +1,36 @@ +# Harmonically mapped average example + +units lj +dimension 3 +boundary p p p +atom_style atomic +atom_modify map array +# ---------- Create Atoms ---------------------------- +lattice fcc 1.0 +region box block 0 4 0 4 0 4 units lattice +create_box 1 box +lattice fcc 1.0 orient x 1 0 0 orient y 0 1 0 orient z 0 0 1 +create_atoms 1 region box +# ---------- Define Interatomic Potential --------------------- +pair_style lj/smooth/linear 3 +pair_coeff * * 1.0 1.0 +mass 1 1.0 + +atom_modify sort 0 1 +velocity all create 0.1 45678 dist gaussian + +compute u all pe + +compute p all pressure NULL pair + +compute hma all hma settemp u p 9.579586686264458 cv + +timestep 0.005 + +fix settemp all nvt temp 1.0 1.0 0.5 +thermo_style custom elapsed temp c_u c_hma[1] c_p c_hma[2] c_hma[3] +thermo_modify format float '%22.15e' +thermo 500 +run 20000 +thermo 20 +run 200000 diff --git a/examples/USER/misc/hma/log.6Nov18.hma.g++.1 b/examples/USER/misc/hma/log.6Nov18.hma.g++.1 new file mode 100644 index 0000000000..fba304d783 --- /dev/null +++ b/examples/USER/misc/hma/log.6Nov18.hma.g++.1 @@ -0,0 +1,10159 @@ +LAMMPS (31 Aug 2018) +# Harmonically mapped average example + +units lj +dimension 3 +boundary p p p +atom_style atomic +atom_modify map array +# ---------- Create Atoms ---------------------------- +lattice fcc 1.0 +Lattice spacing in x,y,z = 1.5874 1.5874 1.5874 +region box block 0 4 0 4 0 4 units lattice +create_box 1 box +Created orthogonal box = (0 0 0) to (6.3496 6.3496 6.3496) + 1 by 1 by 1 MPI processor grid +lattice fcc 1.0 orient x 1 0 0 orient y 0 1 0 orient z 0 0 1 +Lattice spacing in x,y,z = 1.5874 1.5874 1.5874 +create_atoms 1 region box +Created 256 atoms + Time spent = 0.000558853 secs +# ---------- Define Interatomic Potential --------------------- +pair_style lj/smooth/linear 3 +pair_coeff * * 1.0 1.0 +mass 1 1.0 + +atom_modify sort 0 1 +velocity all create 0.1 45678 dist gaussian + +compute u all pe + +compute p all pressure NULL pair + +compute hma all HMA settemp u p 9.579586686264458 cv + +timestep 0.005 + +fix settemp all nvt temp 1.0 1.0 0.5 +thermo_style custom elapsed temp c_u c_hma[1] c_p c_hma[2] c_hma[3] +thermo_modify format float '%22.15e' +thermo 500 +run 20000 +Neighbor list info ... + update every 1 steps, delay 10 steps, check yes + max neighbors/atom: 2000, page size: 100000 + master list distance cutoff = 3.3 + ghost atom cutoff = 3.3 + binsize = 1.65, bins = 4 4 4 + 2 neighbor lists, perpetual/occasional/extra = 1 1 0 + (1) pair lj/smooth/linear, perpetual + attributes: half, newton on + pair build: half/bin/atomonly/newton + stencil: half/bin/3d/newton + bin: standard + (2) compute HMA, occasional, copy from (1) + attributes: half, newton on + pair build: copy + stencil: none + bin: none +Per MPI rank memory allocation (min/avg/max) = 3.425 | 3.425 | 3.425 Mbytes +Elapsed Temp c_u c_hma[1] c_p c_hma[2] c_hma[3] + 0 9.999999999999984e-02 -7.321210550029651e+00 -5.827069925029651e+00 -3.541123363606526e+00 6.038463322657933e+00 8.693908581888376e+03 + 500 2.386148283497847e-01 -7.031289207724356e+00 -5.841955950103862e+00 -1.905706169928171e+00 5.923629444055504e+00 8.738341241696249e+03 + 1000 1.033640532939756e+00 -5.899129588008281e+00 -5.989693420271868e+00 4.270084606318116e+00 4.750053066752854e+00 9.185409687897396e+03 + 1500 9.066678783388608e-01 -6.084949363864708e+00 -6.008077972326689e+00 3.223989663631114e+00 4.665397089651815e+00 9.241882696308397e+03 + 2000 8.653666754537616e-01 -6.040261189331211e+00 -6.030563879284796e+00 3.468617809376976e+00 4.524301264317375e+00 9.311127705836057e+03 + 2500 1.037531298248839e+00 -6.132639377068311e+00 -5.988640354751864e+00 2.977362159634933e+00 4.804226829552658e+00 9.182209655823657e+03 + 3000 1.021622746681649e+00 -5.898542445856487e+00 -6.009151612939077e+00 4.221727087636999e+00 4.586592133535478e+00 9.245164803297535e+03 + 3500 1.106519160715706e+00 -5.970546432235779e+00 -6.015249245376119e+00 3.866123627527625e+00 4.609433156737818e+00 9.263945750662717e+03 + 4000 9.930240066865930e-01 -5.912152557873307e+00 -6.025083715886064e+00 4.138611283233161e+00 4.490143097883684e+00 9.294225198089340e+03 + 4500 9.646555658575586e-01 -6.015677130022131e+00 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0.16503 | 0.16503 | 0.16503 | 0.0 | 0.49 +Modify | 0.237 | 0.237 | 0.237 | 0.0 | 0.71 +Other | | 0.06721 | | | 0.20 + +Nlocal: 256 ave 256 max 256 min +Histogram: 1 0 0 0 0 0 0 0 0 0 +Nghost: 2116 ave 2116 max 2116 min +Histogram: 1 0 0 0 0 0 0 0 0 0 +Neighs: 19135 ave 19135 max 19135 min +Histogram: 1 0 0 0 0 0 0 0 0 0 + +Total # of neighbors = 19135 +Ave neighs/atom = 74.7461 +Neighbor list builds = 1946 +Dangerous builds = 1902 +thermo 20 +run 200000 +Per MPI rank memory allocation (min/avg/max) = 3.806 | 3.806 | 3.806 Mbytes +Elapsed Temp c_u c_hma[1] c_p c_hma[2] c_hma[3] + 0 9.615364955745067e-01 -5.859940462234714e+00 -5.981549364677676e+00 4.480555066266412e+00 4.782257929522093e+00 9.160435351560425e+03 + 20 1.020600011999315e+00 -5.958432657247554e+00 -5.970407876039725e+00 3.888068459330918e+00 4.819304899867157e+00 9.126408714227488e+03 + 40 9.814651761832457e-01 -5.909251537070915e+00 -5.991660882363840e+00 4.211003703521785e+00 4.737796490044842e+00 9.191407419668969e+03 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9.516524276659803e-01 -6.127906301058084e+00 -6.000100462469979e+00 2.979286429490728e+00 4.713167332553232e+00 9.217372102518229e+03 + 199720 9.443608833647245e-01 -6.114016019953694e+00 -6.000580190700743e+00 3.091035310234930e+00 4.742401395943221e+00 9.218828712551509e+03 + 199740 8.681959517945045e-01 -5.990991490549361e+00 -5.977120027277696e+00 3.797772807366312e+00 4.877424896074221e+00 9.146908120580996e+03 + 199760 9.625155118642070e-01 -6.110458936060956e+00 -5.978494259332300e+00 3.124357089378134e+00 4.882118684621803e+00 9.151154400341169e+03 + 199780 9.848261985222230e-01 -6.112095588872020e+00 -5.980370944143631e+00 3.096964062230267e+00 4.853347356583562e+00 9.156887038258950e+03 + 199800 9.658504385268453e-01 -6.044741959287682e+00 -5.983150214559801e+00 3.514935168261291e+00 4.868604497780478e+00 9.165405595380049e+03 + 199820 9.830751481829464e-01 -6.030277382849008e+00 -6.003547531492968e+00 3.595906231692601e+00 4.749393174610113e+00 9.227958060577354e+03 + 199840 1.019195363692946e+00 -6.047159382563301e+00 -6.018232273751166e+00 3.484691277977978e+00 4.650795213232877e+00 9.273127872675630e+03 + 199860 1.009814556481902e+00 -6.004451936660288e+00 -6.029796701673096e+00 3.664786858860082e+00 4.519253296066829e+00 9.308739911114350e+03 + 199880 1.004112823631311e+00 -5.975808665464897e+00 -5.994508893678078e+00 3.866906624242725e+00 4.759527019991680e+00 9.200211087352904e+03 + 199900 1.017006687798344e+00 -5.979166475348716e+00 -6.024287631510320e+00 3.884200204963863e+00 4.625107543807584e+00 9.291749564292193e+03 + 199920 1.029645300704506e+00 -5.988407957108219e+00 -6.015604824463416e+00 3.792038397567344e+00 4.635869776512177e+00 9.265017077501841e+03 + 199940 1.016090771897235e+00 -5.963111834339648e+00 -5.964819076856839e+00 3.924983490607407e+00 4.915180239878768e+00 9.109359800541135e+03 + 199960 1.089150523107765e+00 -6.068080542656683e+00 -5.972503306663688e+00 3.396420435709163e+00 4.945239715310409e+00 9.132824214410233e+03 + 199980 9.700833243472550e-01 -5.891585904890412e+00 -6.005450837672986e+00 4.354796401538968e+00 4.700966336960025e+00 9.233789429481529e+03 + 200000 1.036656071639917e+00 -5.992403506639822e+00 -5.993257960485003e+00 3.764547892583718e+00 4.759641486378383e+00 9.196316925648398e+03 +Loop time of 380.886 on 1 procs for 200000 steps with 256 atoms + +Performance: 226839.823 tau/day, 525.092 timesteps/s +99.9% CPU use with 1 MPI tasks x no OpenMP threads + +MPI task timing breakdown: +Section | min time | avg time | max time |%varavg| %total +--------------------------------------------------------------- +Pair | 308.99 | 308.99 | 308.99 | 0.0 | 81.12 +Neigh | 22.559 | 22.559 | 22.559 | 0.0 | 5.92 +Comm | 5.1164 | 5.1164 | 5.1164 | 0.0 | 1.34 +Output | 41.166 | 41.166 | 41.166 | 0.0 | 10.81 +Modify | 2.379 | 2.379 | 2.379 | 0.0 | 0.62 +Other | | 0.6754 | | | 0.18 + +Nlocal: 256 ave 256 max 256 min +Histogram: 1 0 0 0 0 0 0 0 0 0 +Nghost: 2125 ave 2125 max 2125 min +Histogram: 1 0 0 0 0 0 0 0 0 0 +Neighs: 19131 ave 19131 max 19131 min +Histogram: 1 0 0 0 0 0 0 0 0 0 + +Total # of neighbors = 19131 +Ave neighs/atom = 74.7305 +Neighbor list builds = 19989 +Dangerous builds = 19886 +Total wall time: 0:06:54 diff --git a/examples/USER/misc/hma/log.6Nov18.hma.g++.4 b/examples/USER/misc/hma/log.6Nov18.hma.g++.4 new file mode 100644 index 0000000000..5b25fa5cf5 --- /dev/null +++ b/examples/USER/misc/hma/log.6Nov18.hma.g++.4 @@ -0,0 +1,10159 @@ +LAMMPS (31 Aug 2018) +# Harmonically mapped average example + +units lj +dimension 3 +boundary p p p +atom_style atomic +atom_modify map array +# ---------- Create Atoms ---------------------------- +lattice fcc 1.0 +Lattice spacing in x,y,z = 1.5874 1.5874 1.5874 +region box block 0 4 0 4 0 4 units lattice +create_box 1 box +Created orthogonal box = (0 0 0) to (6.3496 6.3496 6.3496) + 1 by 2 by 2 MPI processor grid +lattice fcc 1.0 orient x 1 0 0 orient y 0 1 0 orient z 0 0 1 +Lattice spacing in x,y,z = 1.5874 1.5874 1.5874 +create_atoms 1 region box +Created 256 atoms + Time spent = 0.000636816 secs +# ---------- Define Interatomic Potential --------------------- +pair_style lj/smooth/linear 3 +pair_coeff * * 1.0 1.0 +mass 1 1.0 + +atom_modify sort 0 1 +velocity all create 0.1 45678 dist gaussian + +compute u all pe + +compute p all pressure NULL pair + +compute hma all HMA settemp u p 9.579586686264458 cv + +timestep 0.005 + +fix settemp all nvt temp 1.0 1.0 0.5 +thermo_style custom elapsed temp c_u c_hma[1] c_p c_hma[2] c_hma[3] +thermo_modify format float '%22.15e' +thermo 500 +run 20000 +Neighbor list info ... + update every 1 steps, delay 10 steps, check yes + max neighbors/atom: 2000, page size: 100000 + master list distance cutoff = 3.3 + ghost atom cutoff = 3.3 + binsize = 1.65, bins = 4 4 4 + 2 neighbor lists, perpetual/occasional/extra = 1 1 0 + (1) pair lj/smooth/linear, perpetual + attributes: half, newton on + pair build: half/bin/atomonly/newton + stencil: half/bin/3d/newton + bin: standard + (2) compute HMA, occasional, copy from (1) + attributes: half, newton on + pair build: copy + stencil: none + bin: none +Per MPI rank memory allocation (min/avg/max) = 3.389 | 3.389 | 3.389 Mbytes +Elapsed Temp c_u c_hma[1] c_p c_hma[2] c_hma[3] + 0 9.999999999999999e-02 -7.321210550030622e+00 -5.827069925030622e+00 -3.541123363606526e+00 6.038463322657932e+00 8.693908581891272e+03 + 500 2.319904532047116e-01 -7.021814067268549e+00 -5.841520703728273e+00 -1.859554996730893e+00 5.917872146525079e+00 8.737041016754241e+03 + 1000 1.104889191155021e+00 -6.005326544560477e+00 -6.005300065747159e+00 3.645694884120414e+00 4.645846929564070e+00 9.233336265503700e+03 + 1500 9.475049376144361e-01 -6.133389836457317e+00 -5.983811791861923e+00 2.980778280706599e+00 4.839678559900945e+00 9.167450093661304e+03 + 2000 9.009354935012601e-01 -6.066361566415782e+00 -5.975649385751911e+00 3.331919983683387e+00 4.852803362719920e+00 9.142450653666589e+03 + 2500 1.002748731362028e+00 -6.037709705055500e+00 -5.998660236350431e+00 3.517524667487255e+00 4.741752759677512e+00 9.212938381713899e+03 + 3000 1.123087652951704e+00 -6.025819107168451e+00 -5.970493239986080e+00 3.598743028856235e+00 4.916432719867683e+00 9.126676463986189e+03 + 3500 1.115128009750835e+00 -6.000529470165528e+00 -5.980015761414576e+00 3.665878335379198e+00 4.783671225513338e+00 9.155782280210480e+03 + 4000 9.904879689205039e-01 -5.990830917252424e+00 -6.007049321999301e+00 3.700324729502504e+00 4.607196139655914e+00 9.238716127101230e+03 + 4500 9.696423790018132e-01 -6.095364960235830e+00 -5.949103254372231e+00 3.188999551316120e+00 5.028856900310743e+00 9.061471896280929e+03 + 5000 1.005681297563624e+00 -6.094938179693363e+00 -6.014945551672039e+00 3.140253069724724e+00 4.599583118642348e+00 9.263005212755274e+03 + 5500 1.067821663160412e+00 -6.055271652935048e+00 -6.039553220002009e+00 3.350955211546091e+00 4.441212885867230e+00 9.338870121131475e+03 + 6000 1.019349023817732e+00 -5.912735006243721e+00 -6.010199997355059e+00 4.160148455119939e+00 4.600489393500003e+00 9.248369562541713e+03 + 6500 1.033977564076081e+00 -5.962511500402099e+00 -5.953097811556573e+00 3.913955620678704e+00 4.968010478793357e+00 9.073605525336026e+03 + 7000 1.035036973336388e+00 -6.011513860495915e+00 -5.988661036457318e+00 3.570585392636366e+00 4.701809844729083e+00 9.182284012600518e+03 + 7500 9.759766417830451e-01 -6.011014245515786e+00 -5.997095489328838e+00 3.659421763886547e+00 4.739345415832561e+00 9.208142257833988e+03 + 8000 9.701274032979823e-01 -6.070706464001116e+00 -5.987899394187518e+00 3.293522632549048e+00 4.769013641771370e+00 9.179944973040452e+03 + 8500 1.002959574283594e+00 -6.000331246180245e+00 -6.022939013616290e+00 3.707537441996905e+00 4.577720142838428e+00 9.287619492673581e+03 + 9000 9.541471061067928e-01 -5.891837375294362e+00 -6.000893913894259e+00 4.214373867383508e+00 4.588154346298096e+00 9.219760426705488e+03 + 9500 1.005476043930556e+00 -6.054397260431607e+00 -5.963822185829731e+00 3.425817325831102e+00 4.945913420642570e+00 9.106317976320150e+03 + 10000 9.834510517532772e-01 -5.979858570968017e+00 -6.007829122692488e+00 3.832487507111145e+00 4.671876270680338e+00 9.241093007564954e+03 + 10500 1.053423257346257e+00 -5.984863687481322e+00 -5.990560458118040e+00 3.742155897948207e+00 4.709444159379769e+00 9.188099433599265e+03 + 11000 1.027766819783240e+00 -5.964303012082833e+00 -5.987340607292543e+00 3.942276092974025e+00 4.809990656223532e+00 9.178213465454402e+03 + 11500 1.030919611642090e+00 -5.996031790431708e+00 -6.010813071174461e+00 3.713452645350145e+00 4.628576243929453e+00 9.250277317464830e+03 + 12000 1.015499044847646e+00 -5.983611533298556e+00 -6.000577066405612e+00 3.747611330243804e+00 4.650192613735324e+00 9.218807640515772e+03 + 12500 9.260784226173562e-01 -5.995616138164384e+00 -6.024603077235440e+00 3.708688522431407e+00 4.542241032571079e+00 9.292727745364478e+03 + 13000 9.581084725650251e-01 -6.095817502268568e+00 -5.989303506622369e+00 3.230806633332333e+00 4.842426479320365e+00 9.184229513868806e+03 + 13500 9.246476920572243e-01 -5.986197290479123e+00 -5.980486024616446e+00 3.778398028002328e+00 4.811193000401358e+00 9.157208321147285e+03 + 14000 9.018834156590910e-01 -5.891981523518482e+00 -5.961281643266227e+00 4.310640039569481e+00 4.912708027819059e+00 9.098571305044385e+03 + 14500 9.458192412990540e-01 -5.924212527125402e+00 -5.974831040418032e+00 4.099524287456710e+00 4.808864950940809e+00 9.139925423823777e+03 + 15000 1.079258475602827e+00 -5.842389291052847e+00 -5.997594135488276e+00 4.542013464261510e+00 4.650803229641226e+00 9.209631946001080e+03 + 15500 1.003773905363782e+00 -5.990536501227417e+00 -5.978949148782005e+00 3.711448614654375e+00 4.777984985532921e+00 9.152543385133793e+03 + 16000 9.589971646383746e-01 -6.022404990638810e+00 -6.013121691584658e+00 3.591520611305744e+00 4.644826751060574e+00 9.257382394405931e+03 + 16500 1.027873542611377e+00 -6.062068879792612e+00 -5.995808570227100e+00 3.344041739290934e+00 4.724518690565871e+00 9.204185610519249e+03 + 17000 9.721883229756479e-01 -6.076377536863534e+00 -5.995495525201934e+00 3.317173564950596e+00 4.781610592362355e+00 9.203227919920830e+03 + 17500 9.870692120707141e-01 -5.965983792560558e+00 -6.036111701999152e+00 3.838886592024325e+00 4.436201283769008e+00 9.328234074356338e+03 + 18000 1.004272604822617e+00 -5.960763698221652e+00 -5.980795290630440e+00 3.950710186832507e+00 4.835685683342340e+00 9.158184493996429e+03 + 18500 9.381056200232580e-01 -5.953631223909241e+00 -6.011057530919335e+00 3.898044457090124e+00 4.568293715545873e+00 9.251034889270257e+03 + 19000 9.369931263537112e-01 -6.012014674095721e+00 -5.987682214265706e+00 3.582518713971043e+00 4.722239463750979e+00 9.179299635700279e+03 + 19500 9.837184187823201e-01 -5.957066902345472e+00 -6.012125787465584e+00 3.937810342708973e+00 4.621653704014352e+00 9.254320960371275e+03 + 20000 1.079101865720838e+00 -6.089503178102808e+00 -5.960131548856806e+00 3.215696838220799e+00 4.958568753546265e+00 9.095068306811330e+03 +Loop time of 4.841 on 4 procs for 20000 steps with 256 atoms + +Performance: 1784755.120 tau/day, 4131.378 timesteps/s +98.7% CPU use with 4 MPI tasks x no OpenMP threads + +MPI task timing breakdown: +Section | min time | avg time | max time |%varavg| %total +--------------------------------------------------------------- +Pair | 2.3889 | 2.6923 | 3.0228 | 14.4 | 55.62 +Neigh | 0.52899 | 0.5489 | 0.57081 | 2.3 | 11.34 +Comm | 1.0419 | 1.3856 | 1.697 | 20.8 | 28.62 +Output | 0.022234 | 0.022308 | 0.022518 | 0.1 | 0.46 +Modify | 0.13626 | 0.14418 | 0.15704 | 2.2 | 2.98 +Other | | 0.04763 | | | 0.98 + +Nlocal: 64 ave 68 max 60 min +Histogram: 1 1 0 0 0 0 0 0 1 1 +Nghost: 1344.25 ave 1352 max 1339 min +Histogram: 1 0 0 2 0 0 0 0 0 1 +Neighs: 4758 ave 5243 max 3935 min +Histogram: 1 0 0 0 0 0 1 0 1 1 + +Total # of neighbors = 19032 +Ave neighs/atom = 74.3438 +Neighbor list builds = 1938 +Dangerous builds = 1898 +thermo 20 +run 200000 +Per MPI rank memory allocation (min/avg/max) = 3.771 | 3.771 | 3.771 Mbytes +Elapsed Temp c_u c_hma[1] c_p c_hma[2] c_hma[3] + 0 1.079101865720838e+00 -6.089503178102806e+00 -5.960131548856804e+00 3.215696838220800e+00 4.958568753546269e+00 9.095068306811325e+03 + 20 1.045882952900159e+00 -6.018338283555533e+00 -5.972366139305224e+00 3.616958874311578e+00 4.880938040763178e+00 9.132383004784513e+03 + 40 1.023416907678504e+00 -5.967053445329114e+00 -5.982864893458127e+00 3.888481015323551e+00 4.797689233353067e+00 9.164513217016609e+03 + 60 9.899033883056040e-01 -5.902992198654239e+00 -5.995283741619580e+00 4.218205169077458e+00 4.688252847300357e+00 9.202566117085955e+03 + 80 1.077050480328796e+00 -6.019809533578615e+00 -6.001598077962455e+00 3.565599069062933e+00 4.670172065424577e+00 9.221945457239293e+03 + 100 1.080384560249323e+00 -6.016438905244236e+00 -6.024415917706303e+00 3.607676959151043e+00 4.561871719155161e+00 9.292169644904860e+03 + 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9.012855081825699e-01 -6.115355873351151e+00 -5.968200087682216e+00 3.132786366069281e+00 4.977777659664543e+00 9.119696429693091e+03 + 199920 8.478880513404523e-01 -6.043267344699284e+00 -5.977625330208900e+00 3.500506679661614e+00 4.877433284934312e+00 9.148497479033846e+03 + 199940 8.660608083304254e-01 -6.064289496109857e+00 -6.010313559354831e+00 3.416172307521693e+00 4.726110489118270e+00 9.248739882428541e+03 + 199960 9.304301216794905e-01 -6.139891398497096e+00 -5.977879919520982e+00 3.023079698606037e+00 4.953374682082232e+00 9.149294637624478e+03 + 199980 9.633635787878904e-01 -6.153324116670857e+00 -5.981484082093043e+00 2.878934939218798e+00 4.865667009924017e+00 9.160317920496162e+03 + 200000 9.635163730977483e-01 -6.102203225911095e+00 -5.997212004084306e+00 3.191924486932165e+00 4.794800330000662e+00 9.208486378845661e+03 +Loop time of 56.3641 on 4 procs for 200000 steps with 256 atoms + +Performance: 1532891.800 tau/day, 3548.361 timesteps/s +98.3% CPU use with 4 MPI tasks x no OpenMP threads + +MPI task timing breakdown: +Section | min time | avg time | max time |%varavg| %total +--------------------------------------------------------------- +Pair | 25.291 | 28.255 | 31.464 | 44.1 | 50.13 +Neigh | 5.5169 | 5.6888 | 5.8734 | 6.9 | 10.09 +Comm | 11.506 | 14.839 | 17.828 | 63.0 | 26.33 +Output | 5.5139 | 5.5345 | 5.5859 | 1.3 | 9.82 +Modify | 1.4354 | 1.497 | 1.6066 | 5.6 | 2.66 +Other | | 0.5505 | | | 0.98 + +Nlocal: 64 ave 65 max 63 min +Histogram: 2 0 0 0 0 0 0 0 0 2 +Nghost: 1334.5 ave 1343 max 1328 min +Histogram: 1 0 0 1 1 0 0 0 0 1 +Neighs: 4748.25 ave 5438 max 4111 min +Histogram: 1 0 0 0 1 1 0 0 0 1 + +Total # of neighbors = 18993 +Ave neighs/atom = 74.1914 +Neighbor list builds = 19989 +Dangerous builds = 19885 +Total wall time: 0:01:01 diff --git a/examples/kim/log.7Aug19.in.kim-ex.melt.clang.1 b/examples/kim/log.7Aug19.in.kim-ex.melt.clang.1 new file mode 100644 index 0000000000..17fa1bc534 --- /dev/null +++ b/examples/kim/log.7Aug19.in.kim-ex.melt.clang.1 @@ -0,0 +1,107 @@ +LAMMPS (7 Aug 2019) +# 3d Lennard-Jones melt +# +# This example requires that the example models provided with +# the kim-api package are installed. see the ./lib/kim/README or +# ./lib/kim/Install.py files for details on how to install these +# example models. +# + +variable x index 1 +variable y index 1 +variable z index 1 + +variable xx equal 20*$x +variable xx equal 20*1 +variable yy equal 20*$y +variable yy equal 20*1 +variable zz equal 20*$z +variable zz equal 20*1 + +kim_init LennardJones_Ar real +#=== BEGIN kim-init ========================================== +units real +#=== END kim-init ============================================ + + +lattice fcc 4.4300 +Lattice spacing in x,y,z = 4.43 4.43 4.43 +region box block 0 ${xx} 0 ${yy} 0 ${zz} +region box block 0 20 0 ${yy} 0 ${zz} +region box block 0 20 0 20 0 ${zz} +region box block 0 20 0 20 0 20 +create_box 1 box +Created orthogonal box = (0 0 0) to (88.6 88.6 88.6) + 1 by 1 by 1 MPI processor grid +create_atoms 1 box +Created 32000 atoms + create_atoms CPU = 0.004321 secs + +kim_interactions Ar +#=== BEGIN kim_interactions ================================== +pair_style kim LennardJones_Ar +WARNING: KIM Model does not provide `partialParticleEnergy'; energy per atom will be zero (../pair_kim.cpp:974) +WARNING: KIM Model does not provide `partialParticleVirial'; virial per atom will be zero (../pair_kim.cpp:979) +pair_coeff * * Ar +#=== END kim_interactions ==================================== + + +mass 1 39.95 +velocity all create 200.0 232345 loop geom + +neighbor 0.3 bin +neigh_modify delay 0 every 1 check yes + +fix 1 all nve +#fix 1 all npt temp 1.0 1.0 1.0 iso 1.0 1.0 3.0 + +run 100 +Neighbor list info ... + update every 1 steps, delay 0 steps, check yes + max neighbors/atom: 2000, page size: 100000 + master list distance cutoff = 8.45 + ghost atom cutoff = 8.45 + binsize = 4.225, bins = 21 21 21 + 1 neighbor lists, perpetual/occasional/extra = 1 0 0 + (1) pair kim, perpetual + attributes: full, newton off, cut 8.45 + pair build: full/bin/atomonly + stencil: full/bin/3d + bin: standard +Setting up Verlet run ... + Unit style : real + Current step : 0 + Time step : 1 +Per MPI rank memory allocation (min/avg/max) = 28.12 | 28.12 | 28.12 Mbytes +Step Temp E_pair E_mol TotEng Press + 0 200 145069.63 0 164146.22 128015.94 + 100 95.179703 154939.42 0 164017.94 131602.75 +Loop time of 3.48256 on 1 procs for 100 steps with 32000 atoms + +Performance: 2.481 ns/day, 9.674 hours/ns, 28.715 timesteps/s +98.3% CPU use with 1 MPI tasks x no OpenMP threads + +MPI task timing breakdown: +Section | min time | avg time | max time |%varavg| %total +--------------------------------------------------------------- +Pair | 3.0502 | 3.0502 | 3.0502 | 0.0 | 87.59 +Neigh | 0.3646 | 0.3646 | 0.3646 | 0.0 | 10.47 +Comm | 0.01783 | 0.01783 | 0.01783 | 0.0 | 0.51 +Output | 6.8e-05 | 6.8e-05 | 6.8e-05 | 0.0 | 0.00 +Modify | 0.034349 | 0.034349 | 0.034349 | 0.0 | 0.99 +Other | | 0.01547 | | | 0.44 + +Nlocal: 32000 ave 32000 max 32000 min +Histogram: 1 0 0 0 0 0 0 0 0 0 +Nghost: 19911 ave 19911 max 19911 min +Histogram: 1 0 0 0 0 0 0 0 0 0 +Neighs: 0 ave 0 max 0 min +Histogram: 1 0 0 0 0 0 0 0 0 0 +FullNghs: 4.25375e+06 ave 4.25375e+06 max 4.25375e+06 min +Histogram: 1 0 0 0 0 0 0 0 0 0 + +Total # of neighbors = 4253750 +Ave neighs/atom = 132.93 +Neighbor list builds = 3 +Dangerous builds = 0 +Total wall time: 0:00:03 diff --git a/examples/kim/log.7Aug19.in.kim-ex.melt.clang.4 b/examples/kim/log.7Aug19.in.kim-ex.melt.clang.4 new file mode 100644 index 0000000000..8e076815fc --- /dev/null +++ b/examples/kim/log.7Aug19.in.kim-ex.melt.clang.4 @@ -0,0 +1,113 @@ +LAMMPS (7 Aug 2019) +# 3d Lennard-Jones melt +# +# This example requires that the example models provided with +# the kim-api package are installed. see the ./lib/kim/README or +# ./lib/kim/Install.py files for details on how to install these +# example models. +# + +variable x index 1 +variable y index 1 +variable z index 1 + +variable xx equal 20*$x +variable xx equal 20*1 +variable yy equal 20*$y +variable yy equal 20*1 +variable zz equal 20*$z +variable zz equal 20*1 + +kim_init LennardJones_Ar real +#=== BEGIN kim-init ========================================== +units real +#=== END kim-init ============================================ + + +lattice fcc 4.4300 +Lattice spacing in x,y,z = 4.43 4.43 4.43 +region box block 0 ${xx} 0 ${yy} 0 ${zz} +region box block 0 20 0 ${yy} 0 ${zz} +region box block 0 20 0 20 0 ${zz} +region box block 0 20 0 20 0 20 +create_box 1 box +Created orthogonal box = (0 0 0) to (88.6 88.6 88.6) + 1 by 2 by 2 MPI processor grid +create_atoms 1 box +Created 32000 atoms + create_atoms CPU = 0.000989 secs + +kim_interactions Ar +#=== BEGIN kim_interactions ================================== +pair_style kim LennardJones_Ar +WARNING: KIM Model does not provide `partialParticleEnergy'; energy per atom will be zero (../pair_kim.cpp:974) +WARNING: KIM Model does not provide `partialParticleVirial'; virial per atom will be zero (../pair_kim.cpp:979) +pair_coeff * * Ar +WARNING: KIM Model does not provide `partialParticleEnergy'; energy per atom will be zero (../pair_kim.cpp:974) +WARNING: KIM Model does not provide `partialParticleVirial'; virial per atom will be zero (../pair_kim.cpp:979) +#=== END kim_interactions ==================================== + + +mass 1 39.95 +velocity all create 200.0 232345 loop geom +WARNING: KIM Model does not provide `partialParticleEnergy'; energy per atom will be zero (../pair_kim.cpp:974) +WARNING: KIM Model does not provide `partialParticleVirial'; virial per atom will be zero (../pair_kim.cpp:979) +WARNING: KIM Model does not provide `partialParticleEnergy'; energy per atom will be zero (../pair_kim.cpp:974) +WARNING: KIM Model does not provide `partialParticleVirial'; virial per atom will be zero (../pair_kim.cpp:979) + +neighbor 0.3 bin +neigh_modify delay 0 every 1 check yes + +fix 1 all nve +#fix 1 all npt temp 1.0 1.0 1.0 iso 1.0 1.0 3.0 + +run 100 +Neighbor list info ... + update every 1 steps, delay 0 steps, check yes + max neighbors/atom: 2000, page size: 100000 + master list distance cutoff = 8.45 + ghost atom cutoff = 8.45 + binsize = 4.225, bins = 21 21 21 + 1 neighbor lists, perpetual/occasional/extra = 1 0 0 + (1) pair kim, perpetual + attributes: full, newton off, cut 8.45 + pair build: full/bin/atomonly + stencil: full/bin/3d + bin: standard +Setting up Verlet run ... + Unit style : real + Current step : 0 + Time step : 1 +Per MPI rank memory allocation (min/avg/max) = 9.791 | 9.791 | 9.791 Mbytes +Step Temp E_pair E_mol TotEng Press + 0 200 145069.63 0 164146.22 128015.94 + 100 95.179703 154939.42 0 164017.94 131602.75 +Loop time of 0.924494 on 4 procs for 100 steps with 32000 atoms + +Performance: 9.346 ns/day, 2.568 hours/ns, 108.167 timesteps/s +99.6% CPU use with 4 MPI tasks x no OpenMP threads + +MPI task timing breakdown: +Section | min time | avg time | max time |%varavg| %total +--------------------------------------------------------------- +Pair | 0.76434 | 0.76847 | 0.77207 | 0.3 | 83.12 +Neigh | 0.09089 | 0.094446 | 0.099911 | 1.1 | 10.22 +Comm | 0.038599 | 0.044759 | 0.051381 | 2.1 | 4.84 +Output | 3.5e-05 | 4e-05 | 4.9e-05 | 0.0 | 0.00 +Modify | 0.009396 | 0.009685 | 0.009941 | 0.2 | 1.05 +Other | | 0.00709 | | | 0.77 + +Nlocal: 8000 ave 8018 max 7967 min +Histogram: 1 0 0 0 0 0 1 0 0 2 +Nghost: 9131 ave 9164 max 9113 min +Histogram: 2 0 0 1 0 0 0 0 0 1 +Neighs: 0 ave 0 max 0 min +Histogram: 4 0 0 0 0 0 0 0 0 0 +FullNghs: 1.06344e+06 ave 1.06594e+06 max 1.05881e+06 min +Histogram: 1 0 0 0 0 0 1 0 0 2 + +Total # of neighbors = 4253750 +Ave neighs/atom = 132.93 +Neighbor list builds = 3 +Dangerous builds = 0 +Total wall time: 0:00:00 diff --git a/examples/kim/log.7Aug19.in.kim-pm-query.melt.clang.1 b/examples/kim/log.7Aug19.in.kim-pm-query.melt.clang.1 new file mode 100644 index 0000000000..1ca44c98ef --- /dev/null +++ b/examples/kim/log.7Aug19.in.kim-pm-query.melt.clang.1 @@ -0,0 +1,124 @@ +LAMMPS (7 Aug 2019) +# 3d Lennard-Jones melt +# +# This example requires that the KIM Portable Model (PM) +# SW_StillingerWeber_1985_Si__MO_405512056662_005 +# is installed. This can be done with the command +# kim-api-collections-management install user SW_StillingerWeber_1985_Si__MO_405512056662_005 +# If this command does not work, you may need to setup your PATH to find the utility. +# If you installed the kim-api using the LAMMPS CMake build, you can do the following +# (where the current working directory is assumed to be the LAMMPS build directory) +# source ./kim_build-prefix/bin/kim-api-activate +# If you installed the kim-api using the LAMMPS Make build, you can do the following +# (where the current working directory is assumed to be the LAMMPS src directory) +# source ../lib/kim/installed-kim-api-X.Y.Z/bin/kim-api-activate +# (where you should relplace X.Y.Z with the appropriate kim-api version number). +# +# Or, see https://openkim.org/doc/obtaining-models for alternative options. +# + +variable x index 1 +variable y index 1 +variable z index 1 + +variable xx equal 20*$x +variable xx equal 20*1 +variable yy equal 20*$y +variable yy equal 20*1 +variable zz equal 20*$z +variable zz equal 20*1 + +kim_init SW_StillingerWeber_1985_Si__MO_405512056662_005 real +#=== BEGIN kim-init ========================================== +units real +#=== END kim-init ============================================ + +kim_query a0 get_lattice_constant_cubic crystal=["fcc"] species=["Si"] units=["angstrom"] +#=== BEGIN kim-query ========================================= +variable a0 string 4.146581932902336 +#=== END kim-query =========================================== + + +lattice fcc ${a0} +lattice fcc 4.146581932902336 +Lattice spacing in x,y,z = 4.14658 4.14658 4.14658 +region box block 0 ${xx} 0 ${yy} 0 ${zz} +region box block 0 20 0 ${yy} 0 ${zz} +region box block 0 20 0 20 0 ${zz} +region box block 0 20 0 20 0 20 +create_box 1 box +Created orthogonal box = (0 0 0) to (82.9316 82.9316 82.9316) + 1 by 1 by 1 MPI processor grid +create_atoms 1 box +Created 32000 atoms + create_atoms CPU = 0.005415 secs + +kim_interactions Si +#=== BEGIN kim_interactions ================================== +pair_style kim SW_StillingerWeber_1985_Si__MO_405512056662_005 +pair_coeff * * Si +#=== END kim_interactions ==================================== + + +mass 1 39.95 +velocity all create 200.0 232345 loop geom + +neighbor 0.3 bin +neigh_modify delay 0 every 1 check yes + +fix 1 all nve +#fix 1 all npt temp 1.0 1.0 1.0 iso 1.0 1.0 3.0 + +run 100 +Neighbor list info ... + update every 1 steps, delay 0 steps, check yes + max neighbors/atom: 2000, page size: 100000 + master list distance cutoff = 4.07118 + ghost atom cutoff = 4.07118 + binsize = 2.03559, bins = 41 41 41 + 1 neighbor lists, perpetual/occasional/extra = 1 0 0 + (1) pair kim, perpetual + attributes: full, newton off, cut 4.07118 + pair build: full/bin/atomonly + stencil: full/bin/3d + bin: standard +Setting up Verlet run ... + Unit style : real + Current step : 0 + Time step : 1 +Per MPI rank memory allocation (min/avg/max) = 10.36 | 10.36 | 10.36 Mbytes +Step Temp E_pair E_mol TotEng Press + 0 200 -126084.25 0 -107007.66 1528.8768 + 100 94.450495 -116016.03 0 -107007.07 2282.2685 +Loop time of 74.6055 on 1 procs for 100 steps with 32000 atoms + +Performance: 0.116 ns/day, 207.238 hours/ns, 1.340 timesteps/s +98.6% CPU use with 1 MPI tasks x no OpenMP threads + +MPI task timing breakdown: +Section | min time | avg time | max time |%varavg| %total +--------------------------------------------------------------- +Pair | 74.446 | 74.446 | 74.446 | 0.0 | 99.79 +Neigh | 0.096611 | 0.096611 | 0.096611 | 0.0 | 0.13 +Comm | 0.014594 | 0.014594 | 0.014594 | 0.0 | 0.02 +Output | 7.9e-05 | 7.9e-05 | 7.9e-05 | 0.0 | 0.00 +Modify | 0.03454 | 0.03454 | 0.03454 | 0.0 | 0.05 +Other | | 0.01396 | | | 0.02 + +Nlocal: 32000 ave 32000 max 32000 min +Histogram: 1 0 0 0 0 0 0 0 0 0 +Nghost: 9667 ave 9667 max 9667 min +Histogram: 1 0 0 0 0 0 0 0 0 0 +Neighs: 0 ave 0 max 0 min +Histogram: 1 0 0 0 0 0 0 0 0 0 +FullNghs: 450192 ave 450192 max 450192 min +Histogram: 1 0 0 0 0 0 0 0 0 0 + +Total # of neighbors = 450192 +Ave neighs/atom = 14.0685 +Neighbor list builds = 3 +Dangerous builds = 0 + +Please see the log.cite file for references relevant to this simulation + +Total wall time: 0:01:16 diff --git a/examples/kim/log.7Aug19.in.kim-pm-query.melt.clang.4 b/examples/kim/log.7Aug19.in.kim-pm-query.melt.clang.4 new file mode 100644 index 0000000000..8c4148ce15 --- /dev/null +++ b/examples/kim/log.7Aug19.in.kim-pm-query.melt.clang.4 @@ -0,0 +1,124 @@ +LAMMPS (7 Aug 2019) +# 3d Lennard-Jones melt +# +# This example requires that the KIM Portable Model (PM) +# SW_StillingerWeber_1985_Si__MO_405512056662_005 +# is installed. This can be done with the command +# kim-api-collections-management install user SW_StillingerWeber_1985_Si__MO_405512056662_005 +# If this command does not work, you may need to setup your PATH to find the utility. +# If you installed the kim-api using the LAMMPS CMake build, you can do the following +# (where the current working directory is assumed to be the LAMMPS build directory) +# source ./kim_build-prefix/bin/kim-api-activate +# If you installed the kim-api using the LAMMPS Make build, you can do the following +# (where the current working directory is assumed to be the LAMMPS src directory) +# source ../lib/kim/installed-kim-api-X.Y.Z/bin/kim-api-activate +# (where you should relplace X.Y.Z with the appropriate kim-api version number). +# +# Or, see https://openkim.org/doc/obtaining-models for alternative options. +# + +variable x index 1 +variable y index 1 +variable z index 1 + +variable xx equal 20*$x +variable xx equal 20*1 +variable yy equal 20*$y +variable yy equal 20*1 +variable zz equal 20*$z +variable zz equal 20*1 + +kim_init SW_StillingerWeber_1985_Si__MO_405512056662_005 real +#=== BEGIN kim-init ========================================== +units real +#=== END kim-init ============================================ + +kim_query a0 get_lattice_constant_cubic crystal=["fcc"] species=["Si"] units=["angstrom"] +#=== BEGIN kim-query ========================================= +variable a0 string 4.146581932902336 +#=== END kim-query =========================================== + + +lattice fcc ${a0} +lattice fcc 4.146581932902336 +Lattice spacing in x,y,z = 4.14658 4.14658 4.14658 +region box block 0 ${xx} 0 ${yy} 0 ${zz} +region box block 0 20 0 ${yy} 0 ${zz} +region box block 0 20 0 20 0 ${zz} +region box block 0 20 0 20 0 20 +create_box 1 box +Created orthogonal box = (0 0 0) to (82.9316 82.9316 82.9316) + 1 by 2 by 2 MPI processor grid +create_atoms 1 box +Created 32000 atoms + create_atoms CPU = 0.000946 secs + +kim_interactions Si +#=== BEGIN kim_interactions ================================== +pair_style kim SW_StillingerWeber_1985_Si__MO_405512056662_005 +pair_coeff * * Si +#=== END kim_interactions ==================================== + + +mass 1 39.95 +velocity all create 200.0 232345 loop geom + +neighbor 0.3 bin +neigh_modify delay 0 every 1 check yes + +fix 1 all nve +#fix 1 all npt temp 1.0 1.0 1.0 iso 1.0 1.0 3.0 + +run 100 +Neighbor list info ... + update every 1 steps, delay 0 steps, check yes + max neighbors/atom: 2000, page size: 100000 + master list distance cutoff = 4.07118 + ghost atom cutoff = 4.07118 + binsize = 2.03559, bins = 41 41 41 + 1 neighbor lists, perpetual/occasional/extra = 1 0 0 + (1) pair kim, perpetual + attributes: full, newton off, cut 4.07118 + pair build: full/bin/atomonly + stencil: full/bin/3d + bin: standard +Setting up Verlet run ... + Unit style : real + Current step : 0 + Time step : 1 +Per MPI rank memory allocation (min/avg/max) = 3.489 | 3.489 | 3.489 Mbytes +Step Temp E_pair E_mol TotEng Press + 0 200 -126084.25 0 -107007.66 1528.8768 + 100 94.450495 -116016.03 0 -107007.07 2282.2685 +Loop time of 19.0792 on 4 procs for 100 steps with 32000 atoms + +Performance: 0.453 ns/day, 52.998 hours/ns, 5.241 timesteps/s +99.4% CPU use with 4 MPI tasks x no OpenMP threads + +MPI task timing breakdown: +Section | min time | avg time | max time |%varavg| %total +--------------------------------------------------------------- +Pair | 18.78 | 18.855 | 18.937 | 1.5 | 98.83 +Neigh | 0.026047 | 0.026274 | 0.0266 | 0.1 | 0.14 +Comm | 0.09039 | 0.17196 | 0.24675 | 15.9 | 0.90 +Output | 3.9e-05 | 4.975e-05 | 6.1e-05 | 0.0 | 0.00 +Modify | 0.015667 | 0.015819 | 0.016008 | 0.1 | 0.08 +Other | | 0.01008 | | | 0.05 + +Nlocal: 8000 ave 8029 max 7968 min +Histogram: 1 1 0 0 0 0 0 0 0 2 +Nghost: 4259 ave 4303 max 4202 min +Histogram: 1 0 0 0 0 0 2 0 0 1 +Neighs: 0 ave 0 max 0 min +Histogram: 4 0 0 0 0 0 0 0 0 0 +FullNghs: 112548 ave 113091 max 111995 min +Histogram: 1 0 0 1 0 0 0 1 0 1 + +Total # of neighbors = 450192 +Ave neighs/atom = 14.0685 +Neighbor list builds = 3 +Dangerous builds = 0 + +Please see the log.cite file for references relevant to this simulation + +Total wall time: 0:00:20 diff --git a/examples/kim/log.7Aug19.in.kim-pm.melt.clang.1 b/examples/kim/log.7Aug19.in.kim-pm.melt.clang.1 new file mode 100644 index 0000000000..f5845d7fc4 --- /dev/null +++ b/examples/kim/log.7Aug19.in.kim-pm.melt.clang.1 @@ -0,0 +1,118 @@ +LAMMPS (7 Aug 2019) +# 3d Lennard-Jones melt +# +# This example requires that the KIM Portable Model (PM) +# SW_StillingerWeber_1985_Si__MO_405512056662_005 +# is installed. This can be done with the command +# kim-api-collections-management install user SW_StillingerWeber_1985_Si__MO_405512056662_005 +# If this command does not work, you may need to setup your PATH to find the utility. +# If you installed the kim-api using the LAMMPS CMake build, you can do the following +# (where the current working directory is assumed to be the LAMMPS build directory) +# source ./kim_build-prefix/bin/kim-api-activate +# If you installed the kim-api using the LAMMPS Make build, you can do the following +# (where the current working directory is assumed to be the LAMMPS src directory) +# source ../lib/kim/installed-kim-api-X.Y.Z/bin/kim-api-activate +# (where you should relplace X.Y.Z with the appropriate kim-api version number). +# +# Or, see https://openkim.org/doc/obtaining-models for alternative options. +# + +variable x index 1 +variable y index 1 +variable z index 1 + +variable xx equal 20*$x +variable xx equal 20*1 +variable yy equal 20*$y +variable yy equal 20*1 +variable zz equal 20*$z +variable zz equal 20*1 + +kim_init SW_StillingerWeber_1985_Si__MO_405512056662_005 real +#=== BEGIN kim-init ========================================== +units real +#=== END kim-init ============================================ + + +lattice fcc 4.4300 +Lattice spacing in x,y,z = 4.43 4.43 4.43 +region box block 0 ${xx} 0 ${yy} 0 ${zz} +region box block 0 20 0 ${yy} 0 ${zz} +region box block 0 20 0 20 0 ${zz} +region box block 0 20 0 20 0 20 +create_box 1 box +Created orthogonal box = (0 0 0) to (88.6 88.6 88.6) + 1 by 1 by 1 MPI processor grid +create_atoms 1 box +Created 32000 atoms + create_atoms CPU = 0.003591 secs + +kim_interactions Si +#=== BEGIN kim_interactions ================================== +pair_style kim SW_StillingerWeber_1985_Si__MO_405512056662_005 +pair_coeff * * Si +#=== END kim_interactions ==================================== + + +mass 1 39.95 +velocity all create 200.0 232345 loop geom + +neighbor 0.3 bin +neigh_modify delay 0 every 1 check yes + +fix 1 all nve +#fix 1 all npt temp 1.0 1.0 1.0 iso 1.0 1.0 3.0 + +run 100 +Neighbor list info ... + update every 1 steps, delay 0 steps, check yes + max neighbors/atom: 2000, page size: 100000 + master list distance cutoff = 4.07118 + ghost atom cutoff = 4.07118 + binsize = 2.03559, bins = 44 44 44 + 1 neighbor lists, perpetual/occasional/extra = 1 0 0 + (1) pair kim, perpetual + attributes: full, newton off, cut 4.07118 + pair build: full/bin/atomonly + stencil: full/bin/3d + bin: standard +Setting up Verlet run ... + Unit style : real + Current step : 0 + Time step : 1 +Per MPI rank memory allocation (min/avg/max) = 10.44 | 10.44 | 10.44 Mbytes +Step Temp E_pair E_mol TotEng Press + 0 200 -85249.847 0 -66173.259 -33302.387 + 100 253.43357 -90346.68 0 -66173.441 -14888.698 +Loop time of 74.248 on 1 procs for 100 steps with 32000 atoms + +Performance: 0.116 ns/day, 206.244 hours/ns, 1.347 timesteps/s +98.8% CPU use with 1 MPI tasks x no OpenMP threads + +MPI task timing breakdown: +Section | min time | avg time | max time |%varavg| %total +--------------------------------------------------------------- +Pair | 74.118 | 74.118 | 74.118 | 0.0 | 99.83 +Neigh | 0.069623 | 0.069623 | 0.069623 | 0.0 | 0.09 +Comm | 0.0137 | 0.0137 | 0.0137 | 0.0 | 0.02 +Output | 7.6e-05 | 7.6e-05 | 7.6e-05 | 0.0 | 0.00 +Modify | 0.031883 | 0.031883 | 0.031883 | 0.0 | 0.04 +Other | | 0.01433 | | | 0.02 + +Nlocal: 32000 ave 32000 max 32000 min +Histogram: 1 0 0 0 0 0 0 0 0 0 +Nghost: 7760 ave 7760 max 7760 min +Histogram: 1 0 0 0 0 0 0 0 0 0 +Neighs: 0 ave 0 max 0 min +Histogram: 1 0 0 0 0 0 0 0 0 0 +FullNghs: 402352 ave 402352 max 402352 min +Histogram: 1 0 0 0 0 0 0 0 0 0 + +Total # of neighbors = 402352 +Ave neighs/atom = 12.5735 +Neighbor list builds = 4 +Dangerous builds = 0 + +Please see the log.cite file for references relevant to this simulation + +Total wall time: 0:01:14 diff --git a/examples/kim/log.7Aug19.in.kim-pm.melt.clang.4 b/examples/kim/log.7Aug19.in.kim-pm.melt.clang.4 new file mode 100644 index 0000000000..0b4632b999 --- /dev/null +++ b/examples/kim/log.7Aug19.in.kim-pm.melt.clang.4 @@ -0,0 +1,118 @@ +LAMMPS (7 Aug 2019) +# 3d Lennard-Jones melt +# +# This example requires that the KIM Portable Model (PM) +# SW_StillingerWeber_1985_Si__MO_405512056662_005 +# is installed. This can be done with the command +# kim-api-collections-management install user SW_StillingerWeber_1985_Si__MO_405512056662_005 +# If this command does not work, you may need to setup your PATH to find the utility. +# If you installed the kim-api using the LAMMPS CMake build, you can do the following +# (where the current working directory is assumed to be the LAMMPS build directory) +# source ./kim_build-prefix/bin/kim-api-activate +# If you installed the kim-api using the LAMMPS Make build, you can do the following +# (where the current working directory is assumed to be the LAMMPS src directory) +# source ../lib/kim/installed-kim-api-X.Y.Z/bin/kim-api-activate +# (where you should relplace X.Y.Z with the appropriate kim-api version number). +# +# Or, see https://openkim.org/doc/obtaining-models for alternative options. +# + +variable x index 1 +variable y index 1 +variable z index 1 + +variable xx equal 20*$x +variable xx equal 20*1 +variable yy equal 20*$y +variable yy equal 20*1 +variable zz equal 20*$z +variable zz equal 20*1 + +kim_init SW_StillingerWeber_1985_Si__MO_405512056662_005 real +#=== BEGIN kim-init ========================================== +units real +#=== END kim-init ============================================ + + +lattice fcc 4.4300 +Lattice spacing in x,y,z = 4.43 4.43 4.43 +region box block 0 ${xx} 0 ${yy} 0 ${zz} +region box block 0 20 0 ${yy} 0 ${zz} +region box block 0 20 0 20 0 ${zz} +region box block 0 20 0 20 0 20 +create_box 1 box +Created orthogonal box = (0 0 0) to (88.6 88.6 88.6) + 1 by 2 by 2 MPI processor grid +create_atoms 1 box +Created 32000 atoms + create_atoms CPU = 0.000997 secs + +kim_interactions Si +#=== BEGIN kim_interactions ================================== +pair_style kim SW_StillingerWeber_1985_Si__MO_405512056662_005 +pair_coeff * * Si +#=== END kim_interactions ==================================== + + +mass 1 39.95 +velocity all create 200.0 232345 loop geom + +neighbor 0.3 bin +neigh_modify delay 0 every 1 check yes + +fix 1 all nve +#fix 1 all npt temp 1.0 1.0 1.0 iso 1.0 1.0 3.0 + +run 100 +Neighbor list info ... + update every 1 steps, delay 0 steps, check yes + max neighbors/atom: 2000, page size: 100000 + master list distance cutoff = 4.07118 + ghost atom cutoff = 4.07118 + binsize = 2.03559, bins = 44 44 44 + 1 neighbor lists, perpetual/occasional/extra = 1 0 0 + (1) pair kim, perpetual + attributes: full, newton off, cut 4.07118 + pair build: full/bin/atomonly + stencil: full/bin/3d + bin: standard +Setting up Verlet run ... + Unit style : real + Current step : 0 + Time step : 1 +Per MPI rank memory allocation (min/avg/max) = 3.517 | 3.517 | 3.517 Mbytes +Step Temp E_pair E_mol TotEng Press + 0 200 -85249.847 0 -66173.259 -33302.387 + 100 253.43357 -90346.68 0 -66173.441 -14888.698 +Loop time of 19.0287 on 4 procs for 100 steps with 32000 atoms + +Performance: 0.454 ns/day, 52.857 hours/ns, 5.255 timesteps/s +99.1% CPU use with 4 MPI tasks x no OpenMP threads + +MPI task timing breakdown: +Section | min time | avg time | max time |%varavg| %total +--------------------------------------------------------------- +Pair | 18.81 | 18.838 | 18.883 | 0.6 | 99.00 +Neigh | 0.018598 | 0.01914 | 0.020732 | 0.7 | 0.10 +Comm | 0.10341 | 0.1475 | 0.17393 | 7.1 | 0.78 +Output | 6e-05 | 6.225e-05 | 6.7e-05 | 0.0 | 0.00 +Modify | 0.014839 | 0.014925 | 0.015047 | 0.1 | 0.08 +Other | | 0.008997 | | | 0.05 + +Nlocal: 8000 ave 8014 max 7988 min +Histogram: 1 1 0 0 0 0 1 0 0 1 +Nghost: 3374.75 ave 3389 max 3361 min +Histogram: 1 0 1 0 0 0 0 1 0 1 +Neighs: 0 ave 0 max 0 min +Histogram: 4 0 0 0 0 0 0 0 0 0 +FullNghs: 100588 ave 100856 max 100392 min +Histogram: 1 0 1 0 1 0 0 0 0 1 + +Total # of neighbors = 402352 +Ave neighs/atom = 12.5735 +Neighbor list builds = 4 +Dangerous builds = 0 + +Please see the log.cite file for references relevant to this simulation + +Total wall time: 0:00:19 diff --git a/examples/kim/log.7Aug19.in.kim-sm.melt.clang.1 b/examples/kim/log.7Aug19.in.kim-sm.melt.clang.1 new file mode 100644 index 0000000000..1b77e58a3a --- /dev/null +++ b/examples/kim/log.7Aug19.in.kim-sm.melt.clang.1 @@ -0,0 +1,71 @@ +LAMMPS (7 Aug 2019) +# 3d Lennard-Jones melt +# +# This example requires that the KIM Simulator Model (PM) +# Sim_LAMMPS_ReaxFF_StrachanVanDuinChakraborty_2003_CHNO__SM_107643900657_000 +# is installed. This can be done with the command +# kim-api-collections-management install user Sim_LAMMPS_ReaxFF_StrachanVanDuinChakraborty_2003_CHNO__SM_107643900657_000 +# If this command does not work, you may need to setup your PATH to find the utility. +# If you installed the kim-api using the LAMMPS CMake build, you can do the following +# (where the current working directory is assumed to be the LAMMPS build directory) +# source ./kim_build-prefix/bin/kim-api-activate +# If you installed the kim-api using the LAMMPS Make build, you can do the following +# (where the current working directory is assumed to be the LAMMPS src directory) +# source ../lib/kim/installed-kim-api-X.Y.Z/bin/kim-api-activate +# (where you should relplace X.Y.Z with the appropriate kim-api version number). +# +# See https://openkim.org/doc/obtaining-models for alternative options. +# + +variable x index 1 +variable y index 1 +variable z index 1 + +variable xx equal 20*$x +variable xx equal 20*1 +variable yy equal 20*$y +variable yy equal 20*1 +variable zz equal 20*$z +variable zz equal 20*1 + +kim_init Sim_LAMMPS_ReaxFF_StrachanVanDuinChakraborty_2003_CHNO__SM_107643900657_000 real +#=== BEGIN kim-init ========================================== +# Using KIM Simulator Model : Sim_LAMMPS_ReaxFF_StrachanVanDuinChakraborty_2003_CHNO__SM_107643900657_000 +# For Simulator : LAMMPS 28 Feb 2019 +# Running on : LAMMPS 7 Aug 2019 +# +units real +atom_style charge +neigh_modify one 4000 +#=== END kim-init ============================================ + + +lattice fcc 4.4300 +Lattice spacing in x,y,z = 4.43 4.43 4.43 +region box block 0 ${xx} 0 ${yy} 0 ${zz} +region box block 0 20 0 ${yy} 0 ${zz} +region box block 0 20 0 20 0 ${zz} +region box block 0 20 0 20 0 20 +create_box 1 box +Created orthogonal box = (0 0 0) to (88.6 88.6 88.6) + 1 by 1 by 1 MPI processor grid +create_atoms 1 box +Created 32000 atoms + create_atoms CPU = 0.003447 secs + +kim_interactions O +#=== BEGIN kim_interactions ================================== +pair_style reax/c /var/tmp/kim-simulator-model-parameter-file-directory-6Acs1QDbXgBx/lmp_control safezone 2.0 mincap 100 +ERROR: Unrecognized pair style 'reax/c' is part of the USER-REAXC package which is not enabled in this LAMMPS binary. (../force.cpp:262) +Last command: pair_style reax/c /var/tmp/kim-simulator-model-parameter-file-directory-6Acs1QDbXgBx/lmp_control safezone 2.0 mincap 100 +-------------------------------------------------------------------------- +Primary job terminated normally, but 1 process returned +a non-zero exit code. Per user-direction, the job has been aborted. +-------------------------------------------------------------------------- +-------------------------------------------------------------------------- +mpirun detected that one or more processes exited with non-zero status, thus causing +the job to be terminated. The first process to do so was: + + Process name: [[33054,1],0] + Exit code: 1 +-------------------------------------------------------------------------- diff --git a/examples/kim/log.7Aug19.in.kim-sm.melt.clang.4 b/examples/kim/log.7Aug19.in.kim-sm.melt.clang.4 new file mode 100644 index 0000000000..72b62beffb --- /dev/null +++ b/examples/kim/log.7Aug19.in.kim-sm.melt.clang.4 @@ -0,0 +1,60 @@ +LAMMPS (7 Aug 2019) +# 3d Lennard-Jones melt +# +# This example requires that the KIM Simulator Model (PM) +# Sim_LAMMPS_ReaxFF_StrachanVanDuinChakraborty_2003_CHNO__SM_107643900657_000 +# is installed. This can be done with the command +# kim-api-collections-management install user Sim_LAMMPS_ReaxFF_StrachanVanDuinChakraborty_2003_CHNO__SM_107643900657_000 +# If this command does not work, you may need to setup your PATH to find the utility. +# If you installed the kim-api using the LAMMPS CMake build, you can do the following +# (where the current working directory is assumed to be the LAMMPS build directory) +# source ./kim_build-prefix/bin/kim-api-activate +# If you installed the kim-api using the LAMMPS Make build, you can do the following +# (where the current working directory is assumed to be the LAMMPS src directory) +# source ../lib/kim/installed-kim-api-X.Y.Z/bin/kim-api-activate +# (where you should relplace X.Y.Z with the appropriate kim-api version number). +# +# See https://openkim.org/doc/obtaining-models for alternative options. +# + +variable x index 1 +variable y index 1 +variable z index 1 + +variable xx equal 20*$x +variable xx equal 20*1 +variable yy equal 20*$y +variable yy equal 20*1 +variable zz equal 20*$z +variable zz equal 20*1 + +kim_init Sim_LAMMPS_ReaxFF_StrachanVanDuinChakraborty_2003_CHNO__SM_107643900657_000 real +#=== BEGIN kim-init ========================================== +# Using KIM Simulator Model : Sim_LAMMPS_ReaxFF_StrachanVanDuinChakraborty_2003_CHNO__SM_107643900657_000 +# For Simulator : LAMMPS 28 Feb 2019 +# Running on : LAMMPS 7 Aug 2019 +# +units real +atom_style charge +neigh_modify one 4000 +#=== END kim-init ============================================ + + +lattice fcc 4.4300 +Lattice spacing in x,y,z = 4.43 4.43 4.43 +region box block 0 ${xx} 0 ${yy} 0 ${zz} +region box block 0 20 0 ${yy} 0 ${zz} +region box block 0 20 0 20 0 ${zz} +region box block 0 20 0 20 0 20 +create_box 1 box +Created orthogonal box = (0 0 0) to (88.6 88.6 88.6) + 1 by 2 by 2 MPI processor grid +create_atoms 1 box +Created 32000 atoms + create_atoms CPU = 0.001307 secs + +kim_interactions O +#=== BEGIN kim_interactions ================================== +pair_style reax/c /var/tmp/kim-simulator-model-parameter-file-directory-6tmKtZEXzhgv/lmp_control safezone 2.0 mincap 100 +ERROR: Unrecognized pair style 'reax/c' is part of the USER-REAXC package which is not enabled in this LAMMPS binary. (../force.cpp:262) +Last command: pair_style reax/c /var/tmp/kim-simulator-model-parameter-file-directory-6tmKtZEXzhgv/lmp_control safezone 2.0 mincap 100 diff --git a/examples/kim/log.7Aug19.in.lammps.melt.clang.1 b/examples/kim/log.7Aug19.in.lammps.melt.clang.1 new file mode 100644 index 0000000000..f697504777 --- /dev/null +++ b/examples/kim/log.7Aug19.in.lammps.melt.clang.1 @@ -0,0 +1,92 @@ +LAMMPS (7 Aug 2019) +# 3d Lennard-Jones melt + +variable x index 1 +variable y index 1 +variable z index 1 + +variable xx equal 20*$x +variable xx equal 20*1 +variable yy equal 20*$y +variable yy equal 20*1 +variable zz equal 20*$z +variable zz equal 20*1 + +units real + +lattice fcc 4.4300 +Lattice spacing in x,y,z = 4.43 4.43 4.43 +region box block 0 ${xx} 0 ${yy} 0 ${zz} +region box block 0 20 0 ${yy} 0 ${zz} +region box block 0 20 0 20 0 ${zz} +region box block 0 20 0 20 0 20 +create_box 1 box +Created orthogonal box = (0 0 0) to (88.6 88.6 88.6) + 1 by 1 by 1 MPI processor grid +create_atoms 1 box +Created 32000 atoms + create_atoms CPU = 0.003037 secs + +pair_style lj/cut 8.1500 +pair_coeff 1 1 0.0104 3.4000 + +#pair_style kim LennardJones_Ar +#pair_coeff * * Ar + +mass 1 39.95 +velocity all create 200.0 232345 loop geom + +neighbor 0.3 bin +neigh_modify delay 0 every 1 check yes + +fix 1 all nve +#fix 1 all npt temp 1.0 1.0 1.0 iso 1.0 1.0 3.0 + +run 100 +Neighbor list info ... + update every 1 steps, delay 0 steps, check yes + max neighbors/atom: 2000, page size: 100000 + master list distance cutoff = 8.45 + ghost atom cutoff = 8.45 + binsize = 4.225, bins = 21 21 21 + 1 neighbor lists, perpetual/occasional/extra = 1 0 0 + (1) pair lj/cut, perpetual + attributes: half, newton on + pair build: half/bin/atomonly/newton + stencil: half/bin/3d/newton + bin: standard +Setting up Verlet run ... + Unit style : real + Current step : 0 + Time step : 1 +Per MPI rank memory allocation (min/avg/max) = 19.23 | 19.23 | 19.23 Mbytes +Step Temp E_pair E_mol TotEng Press + 0 200 6290.8194 0 25367.408 6750.7421 + 100 98.747096 15900.676 0 25319.465 10184.453 +Loop time of 2.43768 on 1 procs for 100 steps with 32000 atoms + +Performance: 3.544 ns/day, 6.771 hours/ns, 41.023 timesteps/s +97.8% CPU use with 1 MPI tasks x no OpenMP threads + +MPI task timing breakdown: +Section | min time | avg time | max time |%varavg| %total +--------------------------------------------------------------- +Pair | 2.1895 | 2.1895 | 2.1895 | 0.0 | 89.82 +Neigh | 0.17546 | 0.17546 | 0.17546 | 0.0 | 7.20 +Comm | 0.021001 | 0.021001 | 0.021001 | 0.0 | 0.86 +Output | 7.9e-05 | 7.9e-05 | 7.9e-05 | 0.0 | 0.00 +Modify | 0.034253 | 0.034253 | 0.034253 | 0.0 | 1.41 +Other | | 0.01735 | | | 0.71 + +Nlocal: 32000 ave 32000 max 32000 min +Histogram: 1 0 0 0 0 0 0 0 0 0 +Nghost: 19911 ave 19911 max 19911 min +Histogram: 1 0 0 0 0 0 0 0 0 0 +Neighs: 1.96027e+06 ave 1.96027e+06 max 1.96027e+06 min +Histogram: 1 0 0 0 0 0 0 0 0 0 + +Total # of neighbors = 1960266 +Ave neighs/atom = 61.2583 +Neighbor list builds = 3 +Dangerous builds = 0 +Total wall time: 0:00:02 diff --git a/examples/kim/log.7Aug19.in.lammps.melt.clang.4 b/examples/kim/log.7Aug19.in.lammps.melt.clang.4 new file mode 100644 index 0000000000..2d25348b06 --- /dev/null +++ b/examples/kim/log.7Aug19.in.lammps.melt.clang.4 @@ -0,0 +1,92 @@ +LAMMPS (7 Aug 2019) +# 3d Lennard-Jones melt + +variable x index 1 +variable y index 1 +variable z index 1 + +variable xx equal 20*$x +variable xx equal 20*1 +variable yy equal 20*$y +variable yy equal 20*1 +variable zz equal 20*$z +variable zz equal 20*1 + +units real + +lattice fcc 4.4300 +Lattice spacing in x,y,z = 4.43 4.43 4.43 +region box block 0 ${xx} 0 ${yy} 0 ${zz} +region box block 0 20 0 ${yy} 0 ${zz} +region box block 0 20 0 20 0 ${zz} +region box block 0 20 0 20 0 20 +create_box 1 box +Created orthogonal box = (0 0 0) to (88.6 88.6 88.6) + 1 by 2 by 2 MPI processor grid +create_atoms 1 box +Created 32000 atoms + create_atoms CPU = 0.001194 secs + +pair_style lj/cut 8.1500 +pair_coeff 1 1 0.0104 3.4000 + +#pair_style kim LennardJones_Ar +#pair_coeff * * Ar + +mass 1 39.95 +velocity all create 200.0 232345 loop geom + +neighbor 0.3 bin +neigh_modify delay 0 every 1 check yes + +fix 1 all nve +#fix 1 all npt temp 1.0 1.0 1.0 iso 1.0 1.0 3.0 + +run 100 +Neighbor list info ... + update every 1 steps, delay 0 steps, check yes + max neighbors/atom: 2000, page size: 100000 + master list distance cutoff = 8.45 + ghost atom cutoff = 8.45 + binsize = 4.225, bins = 21 21 21 + 1 neighbor lists, perpetual/occasional/extra = 1 0 0 + (1) pair lj/cut, perpetual + attributes: half, newton on + pair build: half/bin/atomonly/newton + stencil: half/bin/3d/newton + bin: standard +Setting up Verlet run ... + Unit style : real + Current step : 0 + Time step : 1 +Per MPI rank memory allocation (min/avg/max) = 7.633 | 7.633 | 7.633 Mbytes +Step Temp E_pair E_mol TotEng Press + 0 200 6290.8194 0 25367.408 6750.7421 + 100 98.747096 15900.676 0 25319.465 10184.453 +Loop time of 0.726239 on 4 procs for 100 steps with 32000 atoms + +Performance: 11.897 ns/day, 2.017 hours/ns, 137.696 timesteps/s +98.7% CPU use with 4 MPI tasks x no OpenMP threads + +MPI task timing breakdown: +Section | min time | avg time | max time |%varavg| %total +--------------------------------------------------------------- +Pair | 0.57617 | 0.5835 | 0.59084 | 0.9 | 80.34 +Neigh | 0.046682 | 0.047783 | 0.048641 | 0.3 | 6.58 +Comm | 0.065469 | 0.071509 | 0.07899 | 2.3 | 9.85 +Output | 3.9e-05 | 4.6e-05 | 6.1e-05 | 0.0 | 0.01 +Modify | 0.013205 | 0.01363 | 0.014044 | 0.3 | 1.88 +Other | | 0.009775 | | | 1.35 + +Nlocal: 8000 ave 8012 max 7989 min +Histogram: 1 0 0 0 2 0 0 0 0 1 +Nghost: 9131 ave 9142 max 9119 min +Histogram: 1 0 0 0 0 2 0 0 0 1 +Neighs: 490066 ave 491443 max 489273 min +Histogram: 2 0 0 0 1 0 0 0 0 1 + +Total # of neighbors = 1960266 +Ave neighs/atom = 61.2583 +Neighbor list builds = 3 +Dangerous builds = 0 +Total wall time: 0:00:00 diff --git a/lib/kim/Install.py b/lib/kim/Install.py index 836b5ba205..33d0071dde 100644 --- a/lib/kim/Install.py +++ b/lib/kim/Install.py @@ -10,7 +10,7 @@ import sys, os, subprocess, shutil from argparse import ArgumentParser sys.path.append('..') -from install_helpers import fullpath, geturl +from install_helpers import fullpath, geturl, checkmd5sum parser = ArgumentParser(prog='Install.py', description="LAMMPS library build wrapper script") @@ -18,7 +18,15 @@ parser = ArgumentParser(prog='Install.py', # settings thisdir = fullpath('.') -version = "kim-api-2.1.2" +version = "2.1.3" + +# known checksums for different KIM-API versions. used to validate the download. +checksums = { \ + '2.1.2' : '6ac52e14ef52967fc7858220b208cba5', \ + '2.1.3' : '6ee829a1bbba5f8b9874c88c4c4ebff8', \ + } + + # help message @@ -50,7 +58,7 @@ pgroup.add_argument("-n", "--nobuild", action="store_true", help="use the previously downloaded and compiled base KIM API.") pgroup.add_argument("-p", "--path", help="specify location of existing KIM API installation.") -parser.add_argument("-v", "--version", default=version, +parser.add_argument("-v", "--version", default=version, choices=checksums.keys(), help="set version of KIM API library to download and build (default: %s)" % version) parser.add_argument("-a", "--add", help="add single KIM model or model driver. If adding 'everything', then all available OpenKIM models are added (may take a long time)") @@ -73,6 +81,7 @@ if addflag and addmodelname == "everything": everythingflag = True buildflag = True verboseflag = args.verbose +version = args.version if pathflag: buildflag = False @@ -81,7 +90,7 @@ if pathflag: sys.exit("KIM API path %s does not exist" % kimdir) kimdir = fullpath(kimdir) -url = "https://s3.openkim.org/kim-api/%s.txz" % version +url = "https://s3.openkim.org/kim-api/kim-api-%s.txz" % version # set KIM API directory @@ -115,21 +124,28 @@ if buildflag: # download entire kim-api tarball print("Downloading kim-api tarball ...") - geturl(url, "%s/%s.txz" % (thisdir, version)) + filename = "kim-api-%s.txz" % version + geturl(url, "%s/%s" % (thisdir, filename)) + + # verify downloaded archive integrity via md5 checksum, if known. + if version in checksums: + if not checkmd5sum(checksums[version], filename): + sys.exit("Checksum for KIM-API library does not match") + print("Unpacking kim-api tarball ...") - cmd = 'cd "%s"; rm -rf "%s"; tar -xJvf %s.txz' % (thisdir, version, version) + cmd = 'cd "%s"; rm -rf "kim-api-%s"; tar -xJvf %s' % (thisdir, version, filename) subprocess.check_output(cmd, stderr=subprocess.STDOUT, shell=True) # configure kim-api print("Configuring kim-api ...") - cmd = 'cd "%s/%s" && mkdir build && cd build && cmake .. -DCMAKE_INSTALL_PREFIX="%s" -DCMAKE_BUILD_TYPE=Release' % (thisdir,version,kimdir) + cmd = 'cd "%s/kim-api-%s" && mkdir build && cd build && cmake .. -DCMAKE_INSTALL_PREFIX="%s" -DCMAKE_BUILD_TYPE=Release' % (thisdir,version,kimdir) txt = subprocess.check_output(cmd,stderr=subprocess.STDOUT,shell=True) if verboseflag: print(txt.decode("UTF-8")) # build kim-api print("Building kim-api ...") - cmd = 'cd "%s/%s/build" && make -j2' % (thisdir, version) + cmd = 'cd "%s/kim-api-%s/build" && make -j2' % (thisdir, version) txt = subprocess.check_output(cmd, stderr=subprocess.STDOUT, shell=True) if verboseflag: print(txt.decode("UTF-8")) @@ -137,7 +153,7 @@ if buildflag: # install kim-api print("Installing kim-api ...") - cmd = 'cd "%s/%s/build" && make -j2 install' % (thisdir, version) + cmd = 'cd "%s/kim-api-%s/build" && make -j2 install' % (thisdir, version) txt = subprocess.check_output(cmd, stderr=subprocess.STDOUT, shell=True) if verboseflag: print(txt.decode("UTF-8")) @@ -145,7 +161,7 @@ if buildflag: # remove source files print("Removing kim-api source and build files ...") - cmd = 'cd "%s"; rm -rf %s; rm -rf %s.txz' % (thisdir, version, version) + cmd = 'cd "%s"; rm -rf kim-api-%s; rm -rf kim-api-%s.txz' % (thisdir, version, version) subprocess.check_output(cmd, stderr=subprocess.STDOUT, shell=True) # add all OpenKIM models, if desired diff --git a/python/lammps.py b/python/lammps.py index 9b3790f2db..36cf2d2fdd 100644 --- a/python/lammps.py +++ b/python/lammps.py @@ -219,6 +219,12 @@ class lammps(object): self.c_imageint = get_ctypes_int(self.extract_setting("imageint")) self._installed_packages = None + # add way to insert Python callback for fix external + self.callback = {} + self.FIX_EXTERNAL_CALLBACK_FUNC = CFUNCTYPE(None, c_void_p, self.c_bigint, c_int, POINTER(self.c_tagint), POINTER(POINTER(c_double)), POINTER(POINTER(c_double))) + self.lib.lammps_set_fix_external_callback.argtypes = [c_void_p, c_char_p, self.FIX_EXTERNAL_CALLBACK_FUNC, c_void_p] + self.lib.lammps_set_fix_external_callback.restype = None + # shut-down LAMMPS instance def __del__(self): @@ -602,6 +608,42 @@ class lammps(object): self._installed_packages.append(sb.value.decode()) return self._installed_packages + def set_fix_external_callback(self, fix_name, callback, caller=None): + import numpy as np + def _ctype_to_numpy_int(ctype_int): + if ctype_int == c_int32: + return np.int32 + elif ctype_int == c_int64: + return np.int64 + return np.intc + + def callback_wrapper(caller_ptr, ntimestep, nlocal, tag_ptr, x_ptr, fext_ptr): + if cast(caller_ptr,POINTER(py_object)).contents: + pyCallerObj = cast(caller_ptr,POINTER(py_object)).contents.value + else: + pyCallerObj = None + + tptr = cast(tag_ptr, POINTER(self.c_tagint * nlocal)) + tag = np.frombuffer(tptr.contents, dtype=_ctype_to_numpy_int(self.c_tagint)) + tag.shape = (nlocal) + + xptr = cast(x_ptr[0], POINTER(c_double * nlocal * 3)) + x = np.frombuffer(xptr.contents) + x.shape = (nlocal, 3) + + fptr = cast(fext_ptr[0], POINTER(c_double * nlocal * 3)) + f = np.frombuffer(fptr.contents) + f.shape = (nlocal, 3) + + callback(pyCallerObj, ntimestep, nlocal, tag, x, f) + + cFunc = self.FIX_EXTERNAL_CALLBACK_FUNC(callback_wrapper) + cCaller = cast(pointer(py_object(caller)), c_void_p) + + self.callback[fix_name] = { 'function': cFunc, 'caller': caller } + + self.lib.lammps_set_fix_external_callback(self.lmp, fix_name.encode(), cFunc, cCaller) + # ------------------------------------------------------------------------- # ------------------------------------------------------------------------- # ------------------------------------------------------------------------- @@ -872,8 +914,8 @@ class PyLammps(object): output = self.__getattr__('run')(*args, **kwargs) if(lammps.has_mpi4py): - output = self.lmp.comm.bcast(output, root=0) - + output = self.lmp.comm.bcast(output, root=0) + self.runs += get_thermo_data(output) return output diff --git a/src/.gitignore b/src/.gitignore index c79c958e6d..2d79018b28 100644 --- a/src/.gitignore +++ b/src/.gitignore @@ -801,6 +801,8 @@ /pair_comb3.h /pair_colloid.cpp /pair_colloid.h +/pair_cosine_squared.cpp +/pair_cosine_squared.h /pair_coul_diel.cpp /pair_coul_diel.h /pair_coul_long.cpp diff --git a/src/GRANULAR/fix_wall_gran.cpp b/src/GRANULAR/fix_wall_gran.cpp index e7464a78a9..a6e67e06ff 100644 --- a/src/GRANULAR/fix_wall_gran.cpp +++ b/src/GRANULAR/fix_wall_gran.cpp @@ -1147,11 +1147,11 @@ void FixWallGran::granular(double rsq, double dx, double dy, double dz, else{ knfac = E; //Hooke a = sqrt(dR); + Fne = knfac*delta; if (normal_model != HOOKE) { Fne *= a; knfac *= a; } - Fne = knfac*delta; if (normal_model == DMT) Fne -= 4*MY_PI*normal_coeffs[3]*Reff; } @@ -1292,10 +1292,12 @@ void FixWallGran::granular(double rsq, double dx, double dy, double dz, // rolling resistance //**************************************** - if (roll_model != ROLL_NONE) { + if (roll_model != ROLL_NONE || twist_model != NONE) { relrot1 = omega[0]; relrot2 = omega[1]; relrot3 = omega[2]; + } + if (roll_model != ROLL_NONE){ // rolling velocity, see eq. 31 of Wang et al, Particuology v 23, p 49 (2015) // This is different from the Marshall papers, diff --git a/src/KIM/kim_query.cpp b/src/KIM/kim_query.cpp index cddc81c333..8ceefeceaf 100644 --- a/src/KIM/kim_query.cpp +++ b/src/KIM/kim_query.cpp @@ -64,6 +64,8 @@ #include "input.h" #include "modify.h" #include "variable.h" +#include "version.h" +#include "info.h" #include "fix_store_kim.h" #if defined(LMP_KIM_CURL) @@ -242,6 +244,10 @@ char *do_query(char *qfunction, char * model_name, int narg, char **arg, curl_easy_setopt(handle, CURLOPT_SSL_VERIFYPEER, 0L); curl_easy_setopt(handle, CURLOPT_SSL_VERIFYHOST, 0L); #endif + std::string user_agent = std::string("kim_query--LAMMPS/") + + LAMMPS_VERSION + + " (" + Info::get_os_info() + ")"; + curl_easy_setopt(handle, CURLOPT_USERAGENT, user_agent.c_str()); curl_easy_setopt(handle, CURLOPT_URL, url.c_str()); curl_easy_setopt(handle, CURLOPT_FOLLOWLOCATION, 1L); diff --git a/src/MAKE/MACHINES/Makefile.astra_arm b/src/MAKE/MACHINES/Makefile.astra_arm new file mode 100644 index 0000000000..3734208936 --- /dev/null +++ b/src/MAKE/MACHINES/Makefile.astra_arm @@ -0,0 +1,119 @@ +# astra_arm - ThunderX2 ARM/OpenMPI Based, use Arm-PL for FFTW + +# need to load the following modules: +# 1) arm-based developer pack + +SHELL = /bin/sh + +# --------------------------------------------------------------------- +# compiler/linker settings +# specify flags and libraries needed for your compiler + +CC = mpicxx +CCFLAGS = -O3 -funroll-loops -fopenmp -mcpu=thunderx2t99 -mtune=thunderx2t99 +DEPFLAGS = -M +LINK = mpicxx +LINKFLAGS = -O3 -fopenmp -mcpu=thunderx2t99 -mtune=thunderx2t99 +LIB = -lstdc++ +ARCHIVE = ar +ARFLAGS = -rcsv +SIZE = size + +# --------------------------------------------------------------------- +# LAMMPS-specific settings, all OPTIONAL +# specify settings for LAMMPS features you will use +# if you change any -D setting, do full re-compile after "make clean" + +# LAMMPS ifdef settings +# see possible settings in Section 2.2 (step 4) of manual + +LMP_INC = -DLAMMPS_GZIP + +# MPI library +# see discussion in Section 2.2 (step 5) of manual +# MPI wrapper compiler/linker can provide this info +# can point to dummy MPI library in src/STUBS as in Makefile.serial +# use -D MPICH and OMPI settings in INC to avoid C++ lib conflicts +# INC = path for mpi.h, MPI compiler settings +# PATH = path for MPI library +# LIB = name of MPI library + +MPI_INC = +MPI_PATH = +MPI_LIB = + +# FFT library +# see discussion in Section 2.2 (step 6) of manaul +# can be left blank to use provided KISS FFT library +# INC = -DFFT setting, e.g. -DFFT_FFTW, FFT compiler settings +# PATH = path for FFT library +# LIB = name of FFT library + +FFT_INC = -DFFT_FFTW2 -armpl +FFT_PATH = +FFT_LIB = + +# JPEG and/or PNG library +# see discussion in Section 2.2 (step 7) of manual +# only needed if -DLAMMPS_JPEG or -DLAMMPS_PNG listed with LMP_INC +# INC = path(s) for jpeglib.h and/or png.h +# PATH = path(s) for JPEG library and/or PNG library +# LIB = name(s) of JPEG library and/or PNG library + +JPG_INC = +JPG_PATH = +JPG_LIB = + +# --------------------------------------------------------------------- +# build rules and dependencies +# do not edit this section + +include Makefile.package.settings +include Makefile.package + +EXTRA_INC = $(LMP_INC) $(PKG_INC) $(MPI_INC) $(FFT_INC) $(JPG_INC) $(PKG_SYSINC) +EXTRA_PATH = $(PKG_PATH) $(MPI_PATH) $(FFT_PATH) $(JPG_PATH) $(PKG_SYSPATH) +EXTRA_LIB = $(PKG_LIB) $(MPI_LIB) $(FFT_LIB) $(JPG_LIB) $(PKG_SYSLIB) +EXTRA_CPP_DEPENDS = $(PKG_CPP_DEPENDS) +EXTRA_LINK_DEPENDS = $(PKG_LINK_DEPENDS) + +# Path to src files + +vpath %.cpp .. +vpath %.h .. + +# Link target + +$(EXE): $(OBJ) $(EXTRA_LINK_DEPENDS) + $(LINK) $(LINKFLAGS) $(EXTRA_PATH) $(OBJ) $(EXTRA_LIB) $(LIB) -o $(EXE) + $(SIZE) $(EXE) + +# Library targets + +lib: $(OBJ) $(EXTRA_LINK_DEPENDS) + $(ARCHIVE) $(ARFLAGS) $(EXE) $(OBJ) + +shlib: $(OBJ) $(EXTRA_LINK_DEPENDS) + $(CC) $(CCFLAGS) $(SHFLAGS) $(SHLIBFLAGS) $(EXTRA_PATH) -o $(EXE) \ + $(OBJ) $(EXTRA_LIB) $(LIB) + +# Compilation rules + +%.o:%.cpp $(EXTRA_CPP_DEPENDS) + $(CC) $(CCFLAGS) $(SHFLAGS) $(EXTRA_INC) -c $< + +%.d:%.cpp $(EXTRA_CPP_DEPENDS) + $(CC) $(CCFLAGS) $(EXTRA_INC) $(DEPFLAGS) $< > $@ + +%.o:%.cu $(EXTRA_CPP_DEPENDS) + $(CC) $(CCFLAGS) $(SHFLAGS) $(EXTRA_INC) -c $< + +# Individual dependencies + +depend : fastdep.exe $(SRC) + @./fastdep.exe $(EXTRA_INC) -- $^ > .depend || exit 1 + +fastdep.exe: ../DEPEND/fastdep.c + cc -O -o $@ $< + +sinclude .depend diff --git a/src/MAKE/MACHINES/Makefile.astra_gcc b/src/MAKE/MACHINES/Makefile.astra_gcc new file mode 100644 index 0000000000..3ee43800fc --- /dev/null +++ b/src/MAKE/MACHINES/Makefile.astra_gcc @@ -0,0 +1,119 @@ +# astra-gcc - ThunderX2 GCC/OpenMPI Based, FFTW + +# need to load the following modules: +# 1) arm-based developer pack + +SHELL = /bin/sh + +# --------------------------------------------------------------------- +# compiler/linker settings +# specify flags and libraries needed for your compiler + +CC = mpicxx +CCFLAGS = -O3 -funroll-loops -fopenmp -mcpu=thunderx2t99 -mtune=thunderx2t99 +DEPFLAGS = -M +LINK = mpicxx +LINKFLAGS = -O3 -fopenmp -mcpu=thunderx2t99 -mtune=thunderx2t99 +LIB = -lstdc++ +ARCHIVE = ar +ARFLAGS = -rcsv +SIZE = size + +# --------------------------------------------------------------------- +# LAMMPS-specific settings, all OPTIONAL +# specify settings for LAMMPS features you will use +# if you change any -D setting, do full re-compile after "make clean" + +# LAMMPS ifdef settings +# see possible settings in Section 2.2 (step 4) of manual + +LMP_INC = -DLAMMPS_GZIP + +# MPI library +# see discussion in Section 2.2 (step 5) of manual +# MPI wrapper compiler/linker can provide this info +# can point to dummy MPI library in src/STUBS as in Makefile.serial +# use -D MPICH and OMPI settings in INC to avoid C++ lib conflicts +# INC = path for mpi.h, MPI compiler settings +# PATH = path for MPI library +# LIB = name of MPI library + +MPI_INC = +MPI_PATH = +MPI_LIB = + +# FFT library +# see discussion in Section 2.2 (step 6) of manaul +# can be left blank to use provided KISS FFT library +# INC = -DFFT setting, e.g. -DFFT_FFTW, FFT compiler settings +# PATH = path for FFT library +# LIB = name of FFT library + +FFT_INC = -DFFT_FFTW2 -I${FFTW_INC} +FFT_PATH = -I${FFTW_INC} +FFT_LIB = -L${FFTW_LIB} -lfftw3 + +# JPEG and/or PNG library +# see discussion in Section 2.2 (step 7) of manual +# only needed if -DLAMMPS_JPEG or -DLAMMPS_PNG listed with LMP_INC +# INC = path(s) for jpeglib.h and/or png.h +# PATH = path(s) for JPEG library and/or PNG library +# LIB = name(s) of JPEG library and/or PNG library + +JPG_INC = +JPG_PATH = +JPG_LIB = + +# --------------------------------------------------------------------- +# build rules and dependencies +# do not edit this section + +include Makefile.package.settings +include Makefile.package + +EXTRA_INC = $(LMP_INC) $(PKG_INC) $(MPI_INC) $(FFT_INC) $(JPG_INC) $(PKG_SYSINC) +EXTRA_PATH = $(PKG_PATH) $(MPI_PATH) $(FFT_PATH) $(JPG_PATH) $(PKG_SYSPATH) +EXTRA_LIB = $(PKG_LIB) $(MPI_LIB) $(FFT_LIB) $(JPG_LIB) $(PKG_SYSLIB) +EXTRA_CPP_DEPENDS = $(PKG_CPP_DEPENDS) +EXTRA_LINK_DEPENDS = $(PKG_LINK_DEPENDS) + +# Path to src files + +vpath %.cpp .. +vpath %.h .. + +# Link target + +$(EXE): $(OBJ) $(EXTRA_LINK_DEPENDS) + $(LINK) $(LINKFLAGS) $(EXTRA_PATH) $(OBJ) $(EXTRA_LIB) $(LIB) -o $(EXE) + $(SIZE) $(EXE) + +# Library targets + +lib: $(OBJ) $(EXTRA_LINK_DEPENDS) + $(ARCHIVE) $(ARFLAGS) $(EXE) $(OBJ) + +shlib: $(OBJ) $(EXTRA_LINK_DEPENDS) + $(CC) $(CCFLAGS) $(SHFLAGS) $(SHLIBFLAGS) $(EXTRA_PATH) -o $(EXE) \ + $(OBJ) $(EXTRA_LIB) $(LIB) + +# Compilation rules + +%.o:%.cpp $(EXTRA_CPP_DEPENDS) + $(CC) $(CCFLAGS) $(SHFLAGS) $(EXTRA_INC) -c $< + +%.d:%.cpp $(EXTRA_CPP_DEPENDS) + $(CC) $(CCFLAGS) $(EXTRA_INC) $(DEPFLAGS) $< > $@ + +%.o:%.cu $(EXTRA_CPP_DEPENDS) + $(CC) $(CCFLAGS) $(SHFLAGS) $(EXTRA_INC) -c $< + +# Individual dependencies + +depend : fastdep.exe $(SRC) + @./fastdep.exe $(EXTRA_INC) -- $^ > .depend || exit 1 + +fastdep.exe: ../DEPEND/fastdep.c + cc -O -o $@ $< + +sinclude .depend diff --git a/src/MAKE/MACHINES/Makefile.theta b/src/MAKE/MACHINES/Makefile.theta index cad5a03b42..663f212020 100644 --- a/src/MAKE/MACHINES/Makefile.theta +++ b/src/MAKE/MACHINES/Makefile.theta @@ -1,7 +1,5 @@ -# knl = Flags for Knights Landing Xeon Phi Processor,Intel Compiler/MPI,MKL FFT -# module load perftools-base perftools +# theta = Flags for Knights Landing Xeon Phi Processor, Intel Compiler, Cray MPI, MKL FFT # make theta -j 8 -# pat_build -g mpi -u ./lmp_theta SHELL = /bin/sh @@ -10,24 +8,16 @@ SHELL = /bin/sh # specify flags and libraries needed for your compiler CC = CC -mkl -#OPTFLAGS = -O0 -OPTFLAGS = -xMIC-AVX512 -O3 -fp-model fast=2 -no-prec-div -qoverride-limits +OPTFLAGS = -xMIC-AVX512 -O3 -fp-model fast=2 -no-prec-div -qoverride-limits CCFLAGS = -g -qopenmp -DLAMMPS_MEMALIGN=64 -qno-offload \ -fno-alias -ansi-alias -restrict $(OPTFLAGS) -#CCFLAGS += -DLMP_INTEL_NO_TBB -#CCFLAGS += -DLAMMPS_BIGBIG -#CCFLAGS += -D_USE_PAPI -#CCFLAGS += -D_USE_CRAYPAT_API +CCFLAGS += -std=c++11 SHFLAGS = -fPIC DEPFLAGS = -M LINK = $(CC) -LINKFLAGS = -g -qopenmp $(OPTFLAGS) -LINKFLAGS += -dynamic -LIB = -#LIB += -L${TBBROOT}/lib/intel64/gcc4.7 -ltbbmalloc -LIB += -ltbbmalloc -#LIB += /soft/debuggers/forge-7.0-2017-02-16/lib/64/libdmallocthcxx.a -zmuldefs +LINKFLAGS = -g -qopenmp $(OPTFLAGS) -dynamic +LIB = -ltbbmalloc SIZE = size ARCHIVE = ar @@ -99,35 +89,35 @@ vpath %.h .. # Link target $(EXE): $(OBJ) - $(LINK) $(LINKFLAGS) $(EXTRA_PATH) $(OBJ) $(EXTRA_LIB) $(LIB) -o $(EXE) - $(SIZE) $(EXE) + $(LINK) $(LINKFLAGS) $(EXTRA_PATH) $(OBJ) $(EXTRA_LIB) $(LIB) -o $(EXE) + $(SIZE) $(EXE) # Library targets lib: $(OBJ) - $(ARCHIVE) $(ARFLAGS) $(EXE) $(OBJ) + $(ARCHIVE) $(ARFLAGS) $(EXE) $(OBJ) shlib: $(OBJ) - $(CC) $(CCFLAGS) $(SHFLAGS) $(SHLIBFLAGS) $(EXTRA_PATH) -o $(EXE) \ - $(OBJ) $(EXTRA_LIB) $(LIB) + $(CC) $(CCFLAGS) $(SHFLAGS) $(SHLIBFLAGS) $(EXTRA_PATH) -o $(EXE) \ + $(OBJ) $(EXTRA_LIB) $(LIB) # Compilation rules %.o:%.cpp - $(CC) $(CCFLAGS) $(SHFLAGS) $(EXTRA_INC) -c $< + $(CC) $(CCFLAGS) $(SHFLAGS) $(EXTRA_INC) -c $< %.d:%.cpp - $(CC) $(CCFLAGS) $(EXTRA_INC) $(DEPFLAGS) $< > $@ + $(CC) $(CCFLAGS) $(EXTRA_INC) $(DEPFLAGS) $< > $@ %.o:%.cu - $(CC) $(CCFLAGS) $(SHFLAGS) $(EXTRA_INC) -c $< + $(CC) $(CCFLAGS) $(SHFLAGS) $(EXTRA_INC) -c $< # Individual dependencies depend : fastdep.exe $(SRC) - @./fastdep.exe $(EXTRA_INC) -- $^ > .depend || exit 1 + @./fastdep.exe $(EXTRA_INC) -- $^ > .depend || exit 1 fastdep.exe: ../DEPEND/fastdep.c - icc -O -o $@ $< + icc -O -o $@ $< sinclude .depend diff --git a/src/MAKE/OPTIONS/Makefile.intel_cpu b/src/MAKE/OPTIONS/Makefile.intel_cpu index 831b16d854..f8e5eb3797 100644 --- a/src/MAKE/OPTIONS/Makefile.intel_cpu +++ b/src/MAKE/OPTIONS/Makefile.intel_cpu @@ -10,7 +10,8 @@ CC = mpiicpc OPTFLAGS = -xHost -O2 -fp-model fast=2 -no-prec-div -qoverride-limits \ -qopt-zmm-usage=high CCFLAGS = -qopenmp -qno-offload -fno-alias -ansi-alias -restrict \ - -DLMP_INTEL_USELRT -DLMP_USE_MKL_RNG $(OPTFLAGS) + -DLMP_INTEL_USELRT -DLMP_USE_MKL_RNG $(OPTFLAGS) \ + -I$(MKLROOT)/include SHFLAGS = -fPIC DEPFLAGS = -M diff --git a/src/MAKE/OPTIONS/Makefile.intel_cpu_intelmpi b/src/MAKE/OPTIONS/Makefile.intel_cpu_intelmpi index 926518f354..2c363cb2bf 100644 --- a/src/MAKE/OPTIONS/Makefile.intel_cpu_intelmpi +++ b/src/MAKE/OPTIONS/Makefile.intel_cpu_intelmpi @@ -10,7 +10,8 @@ CC = mpiicpc OPTFLAGS = -xHost -O2 -fp-model fast=2 -no-prec-div -qoverride-limits \ -qopt-zmm-usage=high CCFLAGS = -qopenmp -qno-offload -fno-alias -ansi-alias -restrict \ - -DLMP_INTEL_USELRT -DLMP_USE_MKL_RNG $(OPTFLAGS) + -DLMP_INTEL_USELRT -DLMP_USE_MKL_RNG $(OPTFLAGS) \ + -I$(MKLROOT)/include SHFLAGS = -fPIC DEPFLAGS = -M diff --git a/src/MAKE/OPTIONS/Makefile.intel_cpu_mpich b/src/MAKE/OPTIONS/Makefile.intel_cpu_mpich index 61934b69b4..a0730f3402 100644 --- a/src/MAKE/OPTIONS/Makefile.intel_cpu_mpich +++ b/src/MAKE/OPTIONS/Makefile.intel_cpu_mpich @@ -10,7 +10,8 @@ CC = mpicxx -cxx=icc OPTFLAGS = -xHost -O2 -fp-model fast=2 -no-prec-div -qoverride-limits \ -qopt-zmm-usage=high CCFLAGS = -qopenmp -qno-offload -fno-alias -ansi-alias -restrict \ - -DLMP_INTEL_USELRT -DLMP_USE_MKL_RNG $(OPTFLAGS) + -DLMP_INTEL_USELRT -DLMP_USE_MKL_RNG $(OPTFLAGS) \ + -I$(MKLROOT)/include SHFLAGS = -fPIC DEPFLAGS = -M diff --git a/src/MAKE/OPTIONS/Makefile.intel_cpu_openmpi b/src/MAKE/OPTIONS/Makefile.intel_cpu_openmpi index ee26443f7d..2e73bb2890 100644 --- a/src/MAKE/OPTIONS/Makefile.intel_cpu_openmpi +++ b/src/MAKE/OPTIONS/Makefile.intel_cpu_openmpi @@ -11,7 +11,8 @@ CC = mpicxx OPTFLAGS = -xHost -O2 -fp-model fast=2 -no-prec-div -qoverride-limits \ -qopt-zmm-usage=high CCFLAGS = -qopenmp -qno-offload -fno-alias -ansi-alias -restrict \ - -DLMP_INTEL_USELRT -DLMP_USE_MKL_RNG $(OPTFLAGS) + -DLMP_INTEL_USELRT -DLMP_USE_MKL_RNG $(OPTFLAGS) \ + -I$(MKLROOT)/include SHFLAGS = -fPIC DEPFLAGS = -M diff --git a/src/MAKE/OPTIONS/Makefile.knl b/src/MAKE/OPTIONS/Makefile.knl index 8e266a4fce..cf7a3f8103 100644 --- a/src/MAKE/OPTIONS/Makefile.knl +++ b/src/MAKE/OPTIONS/Makefile.knl @@ -9,7 +9,8 @@ SHELL = /bin/sh CC = mpiicpc OPTFLAGS = -xMIC-AVX512 -O2 -fp-model fast=2 -no-prec-div -qoverride-limits CCFLAGS = -qopenmp -qno-offload -fno-alias -ansi-alias -restrict \ - -DLMP_INTEL_USELRT -DLMP_USE_MKL_RNG $(OPTFLAGS) + -DLMP_INTEL_USELRT -DLMP_USE_MKL_RNG $(OPTFLAGS) \ + -I$(MKLROOT)/include SHFLAGS = -fPIC DEPFLAGS = -M diff --git a/src/MANYBODY/pair_tersoff.cpp b/src/MANYBODY/pair_tersoff.cpp index 62c74576e0..5f53760e71 100644 --- a/src/MANYBODY/pair_tersoff.cpp +++ b/src/MANYBODY/pair_tersoff.cpp @@ -30,9 +30,11 @@ #include "error.h" #include "math_const.h" +#include "math_special.h" using namespace LAMMPS_NS; using namespace MathConst; +using namespace MathSpecial; #define MAXLINE 1024 #define DELTA 4 @@ -604,7 +606,7 @@ double PairTersoff::zeta(Param *param, double rsqij, double rsqik, costheta = (delrij[0]*delrik[0] + delrij[1]*delrik[1] + delrij[2]*delrik[2]) / (rij*rik); - if (param->powermint == 3) arg = pow(param->lam3 * (rij-rik),3.0); + if (param->powermint == 3) arg = cube(param->lam3 * (rij-rik)); else arg = param->lam3 * (rij-rik); if (arg > 69.0776) ex_delr = 1.e30; @@ -744,7 +746,7 @@ void PairTersoff::ters_zetaterm_d(double prefactor, fc = ters_fc(rik,param); dfc = ters_fc_d(rik,param); - if (param->powermint == 3) tmp = pow(param->lam3 * (rij-rik),3.0); + if (param->powermint == 3) tmp = cube(param->lam3 * (rij-rik)); else tmp = param->lam3 * (rij-rik); if (tmp > 69.0776) ex_delr = 1.e30; @@ -752,7 +754,7 @@ void PairTersoff::ters_zetaterm_d(double prefactor, else ex_delr = exp(tmp); if (param->powermint == 3) - ex_delr_d = 3.0*pow(param->lam3,3.0) * pow(rij-rik,2.0)*ex_delr; + ex_delr_d = 3.0*cube(param->lam3) * square(rij-rik)*ex_delr; else ex_delr_d = param->lam3 * ex_delr; cos_theta = vec3_dot(rij_hat,rik_hat); diff --git a/src/MANYBODY/pair_tersoff_mod.cpp b/src/MANYBODY/pair_tersoff_mod.cpp index 698dd8fa03..9d4bdb7fd0 100644 --- a/src/MANYBODY/pair_tersoff_mod.cpp +++ b/src/MANYBODY/pair_tersoff_mod.cpp @@ -25,11 +25,13 @@ #include "force.h" #include "comm.h" #include "math_const.h" +#include "math_special.h" #include "memory.h" #include "error.h" using namespace LAMMPS_NS; using namespace MathConst; +using namespace MathSpecial; #define MAXLINE 1024 #define DELTA 4 @@ -241,7 +243,7 @@ double PairTersoffMOD::zeta(Param *param, double rsqij, double rsqik, costheta = (delrij[0]*delrik[0] + delrij[1]*delrik[1] + delrij[2]*delrik[2]) / (rij*rik); - if (param->powermint == 3) arg = pow(param->lam3 * (rij-rik),3.0); + if (param->powermint == 3) arg = cube(param->lam3 * (rij-rik)); else arg = param->lam3 * (rij-rik); if (arg > 69.0776) ex_delr = 1.e30; @@ -314,7 +316,7 @@ void PairTersoffMOD::ters_zetaterm_d(double prefactor, fc = ters_fc(rik,param); dfc = ters_fc_d(rik,param); - if (param->powermint == 3) tmp = pow(param->lam3 * (rij-rik),3.0); + if (param->powermint == 3) tmp = cube(param->lam3 * (rij-rik)); else tmp = param->lam3 * (rij-rik); if (tmp > 69.0776) ex_delr = 1.e30; @@ -322,7 +324,7 @@ void PairTersoffMOD::ters_zetaterm_d(double prefactor, else ex_delr = exp(tmp); if (param->powermint == 3) - ex_delr_d = 3.0*pow(param->lam3,3.0) * pow(rij-rik,2.0)*ex_delr; + ex_delr_d = 3.0*cube(param->lam3) * square(rij-rik)*ex_delr; else ex_delr_d = param->lam3 * ex_delr; cos_theta = vec3_dot(rij_hat,rik_hat); diff --git a/src/MANYBODY/pair_tersoff_zbl.cpp b/src/MANYBODY/pair_tersoff_zbl.cpp index ab06e6ec31..d5e3fb1b0f 100644 --- a/src/MANYBODY/pair_tersoff_zbl.cpp +++ b/src/MANYBODY/pair_tersoff_zbl.cpp @@ -28,9 +28,11 @@ #include "memory.h" #include "error.h" #include "math_const.h" +#include "math_special.h" using namespace LAMMPS_NS; using namespace MathConst; +using namespace MathSpecial; #define MAXLINE 1024 #define DELTA 4 @@ -226,7 +228,7 @@ void PairTersoffZBL::repulsive(Param *param, double rsq, double &fforce, // ZBL repulsive portion - double esq = pow(global_e,2.0); + double esq = square(global_e); double a_ij = (0.8854*global_a_0) / (pow(param->Z_i,0.23) + pow(param->Z_j,0.23)); double premult = (param->Z_i * param->Z_j * esq)/(4.0*MY_PI*global_epsilon_0); @@ -286,5 +288,5 @@ double PairTersoffZBL::F_fermi(double r, Param *param) double PairTersoffZBL::F_fermi_d(double r, Param *param) { return param->ZBLexpscale*exp(-param->ZBLexpscale*(r-param->ZBLcut)) / - pow(1.0 + exp(-param->ZBLexpscale*(r-param->ZBLcut)),2.0); + square(1.0 + exp(-param->ZBLexpscale*(r-param->ZBLcut))); } diff --git a/src/USER-INTEL/TEST/run_benchmarks.sh b/src/USER-INTEL/TEST/run_benchmarks.sh index 10bd79e0d1..e26c633b68 100755 --- a/src/USER-INTEL/TEST/run_benchmarks.sh +++ b/src/USER-INTEL/TEST/run_benchmarks.sh @@ -40,7 +40,7 @@ export LMP_THREAD_LIST="2" # -- For 2 threads per core w/ HT enabled # End settings for your system ######################################################################### -export WORKLOADS="lj rhodo rhodo_lrt lc sw water eam" +export WORKLOADS="lj rhodo lc sw water eam airebo dpd tersoff" export LMP_ARGS="-pk intel 0 -sf intel -screen none -v d 1" export RLMP_ARGS="-pk intel 0 lrt yes -sf intel -screen none -v d 1" @@ -51,7 +51,7 @@ export LOG_DIR=$LOG_DIR_HOST"_"$LOG_DIR_HEADER"_"$DATE_STRING mkdir $LOG_DIR export I_MPI_PIN_DOMAIN=core -export I_MPI_FABRICS=shm +#export I_MPI_FABRICS=shm export KMP_BLOCKTIME=0 echo -n "Creating restart file...." @@ -59,13 +59,12 @@ $MPI -np $LMP_CORES $LMP_BIN -in in.lc_generate_restart -log none $LMP_ARGS echo "Done." for threads in $LMP_THREAD_LIST do - export OMP_NUM_THREADS=$threads for workload in $WORKLOADS do export LOGFILE=$LOG_DIR/$workload.$LMP_CORES"c"$threads"t".log echo "Running $LOGFILE" cmd="$MPI -np $LMP_CORES $LMP_BIN -in in.intel.$workload -log $LOGFILE $LMP_ARGS"; - rthreads=$threads + export OMP_NUM_THREADS=$threads unset KMP_AFFINITY $cmd diff --git a/src/USER-MISC/README b/src/USER-MISC/README index 59ea453058..442feedf87 100644 --- a/src/USER-MISC/README +++ b/src/USER-MISC/README @@ -31,6 +31,7 @@ compute basal/atom, Christopher Barrett, cdb333 at cavs.msstate.edu, 3 Mar 2013 compute cnp/atom, Paulo Branicio (USC), branicio at usc.edu, 31 May 2017 compute entropy/atom, Pablo Piaggi (EPFL), pablo.piaggi at epfl.ch, 15 June 2018 compute gyration/shape, Evangelos Voyiatzis, evoyiatzis at gmail.com, 25 July 2019 +compute hma, Andrew Schultz & David Kofke (UB), ajs42 at buffalo.edu & kofke at buffalo.edu, 1 Jul 2019 compute pressure/cylinder, Cody K. Addington (NCSU), , 2 Oct 2018 compute momentum, Rupert Nash (University of Edinburgh), r.nash at epcc.ed.ac.uk, 28 June 2019 compute stress/mop, Romain Vermorel (U Pau) & Laurent Joly (U Lyon), romain.vermorel at univ-pau.fr & ljoly.ulyon at gmail.com, 5 Sep 18 @@ -69,6 +70,7 @@ improper_style ring, Georgios Vogiatzis, gvog at chemeng.ntua.gr, 25 May 12 improper_style distance, Paolo Raiteri, p.raiteri at curtin.edu.au, 2 Dec 15 pair_style agni, Axel Kohlmeyer, akohlmey at gmail.com, 9 Nov 16 pair_style buck/mdf, Paolo Raiteri, p.raiteri at curtin.edu.au, 2 Dec 15 +pair_style cosine/squared, Eugen Rozic, eugen.rozic.17 at ucl.ac.uk, 9 Aug 19 pair_style coul/diel, Axel Kohlmeyer, akohlmey at gmail.com, 1 Dec 11 pair_style coul/shield, Wengen Ouyang (Tel Aviv University), w.g.ouyang at gmail dot com, 30 Mar 18 pair_style dipole/sf, Mario Orsi, orsimario at gmail.com, 8 Aug 11 diff --git a/src/USER-MISC/compute_hma.cpp b/src/USER-MISC/compute_hma.cpp new file mode 100644 index 0000000000..a14084b9ca --- /dev/null +++ b/src/USER-MISC/compute_hma.cpp @@ -0,0 +1,516 @@ +/* ---------------------------------------------------------------------- + LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator + http://lammps.sandia.gov, Sandia National Laboratories + Steve Plimpton, sjplimp@sandia.gov + + 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 compute implements harmonically-mapped averaging for crystalline solids. +The current implementation handles atomic crystals. + +Computing the heat capacity relies on being able to compute the second +derivative of the energy with respect to atom positions. This capability is +provided by the single2 method in Pair, but is currently only implemented for +the shifted-force LJ potential (lj/smooth/linear). Pair::single2 takes a single +pair and (like Pair::single) returns the energy and sets the force as an out +parameter, but also sets the elements of 6-element double array out parameter, +which are the unique components of the atomic Hessian tensor for the pair. A +helper method exists (Pair::pairTensor), which will compute the tensor from +linear derivatives and the vector between the positions. HMA Heat capacity can +be computed for other models by implementing single2 in those Pair classes. + +More information about HMA is available in these publications: + +A. J. Schultz, D. A. Kofke, “Comprehensive high-precision high-accuracy +equation of state and coexistence properties for classical Lennard-Jones +crystals and low-temperature fluid phases”, J. Chem. Phys. 149, 204508 (2018) +https://dx.doi.org/10.1063/1.5053714 + +S. G. Moustafa, A. J. Schultz, D. A. Kofke, “Harmonically Assisted Methods for +Computing the Free Energy of Classical Crystals by Molecular Simulation: A +Comparative Study”, J. Chem. Theory Comput. 13, 825-834 (2017) +https://dx.doi.org/10.1021/acs.jctc.6b01082 + +S. G. Moustafa, A. J. Schultz, D. A. Kofke, “Very fast averaging of thermal +properties of crystals by molecular simulation”, Phys. Rev. E 92, 043303 (2015) +https://dx.doi.org/10.1103/PhysRevE.92.043303 +------------------------------------------------------------------------- */ + +#include +#include +#include +#include "compute_hma.h" +#include "atom.h" +#include "update.h" +#include "force.h" +#include "pair.h" +#include "bond.h" +#include "angle.h" +#include "dihedral.h" +#include "improper.h" +#include "kspace.h" +#include "group.h" +#include "domain.h" +#include "modify.h" +#include "fix.h" +#include "fix_store.h" +#include "memory.h" +#include "error.h" +#include "comm.h" +#include "neighbor.h" +#include "neigh_request.h" +#include "neigh_list.h" + +#include + + +using namespace LAMMPS_NS; + +/* ---------------------------------------------------------------------- */ + +ComputeHMA::ComputeHMA(LAMMPS *lmp, int narg, char **arg) : + Compute(lmp, narg, arg), id_temp(NULL), deltaR(NULL) +{ + if (narg < 4) error->all(FLERR,"Illegal compute hma command"); + if (igroup) error->all(FLERR,"Compute hma must use group all"); + if (strcmp(arg[3],"NULL") == 0) {error->all(FLERR,"fix ID specifying the set temperature of canonical simulation is required");} + else { + int n = strlen(arg[3]) + 1; + id_temp = new char[n]; + strcpy(id_temp,arg[3]); + } + + create_attribute = 1; + extscalar = 1; + timeflag = 1; + + // (from compute displace/atom) create a new fix STORE style + // our new fix's id (id_fix)= compute-ID + COMPUTE_STORE + // our new fix's group = same as compute group + + int n = strlen(id) + strlen("_COMPUTE_STORE") + 1; + id_fix = new char[n]; + strcpy(id_fix,id); + strcat(id_fix,"_COMPUTE_STORE"); + + char **newarg = new char*[6]; + newarg[0] = id_fix; + newarg[1] = group->names[igroup]; + newarg[2] = (char *) "STORE"; + newarg[3] = (char *) "peratom"; + newarg[4] = (char *) "1"; + newarg[5] = (char *) "3"; + modify->add_fix(6,newarg); + fix = (FixStore *) modify->fix[modify->nfix-1]; + + delete [] newarg; + + // calculate xu,yu,zu for fix store array + // skip if reset from restart file + + if (fix->restart_reset) fix->restart_reset = 0; + else { + double **xoriginal = fix->astore; + double **x = atom->x; + imageint *image = atom->image; + int nlocal = atom->nlocal; + + for (int i = 0; i < nlocal; i++) + domain->unmap(x[i],image[i],xoriginal[i]); + } + + vector_flag = 1; + extvector = -1; + comm_forward = 0; // 3 if 2nd derivative needed + + computeU = computeP = computeCv = -1; + returnAnharmonic = 0; + size_vector = 0; + memory->create(extlist, 3, "hma:extlist"); + for (int iarg=4; iarg-1) continue; + computeU = size_vector; + extlist[size_vector] = 1; + size_vector++; + } + else if (!strcmp(arg[iarg], "p")) { + if (iarg+2 > narg) error->all(FLERR,"Illegal compute hma command"); + if (computeP>-1) continue; + computeP = size_vector; + deltaPcap = force->numeric(FLERR, arg[iarg+1]); + extlist[size_vector] = 0; + size_vector++; + iarg++; + } + else if (!strcmp(arg[iarg], "cv")) { + if (computeCv>-1) continue; + computeCv = size_vector; + comm_forward = 3; + extlist[size_vector] = 1; + size_vector++; + } + else if (!strcmp(arg[iarg], "anharmonic")) { + // the first time we're called, we'll grab lattice pressure and energy + returnAnharmonic = -1; + } + else { + error->all(FLERR,"Illegal compute hma command"); + } + } + + if (size_vector == 0) { + error->all(FLERR,"Illegal compute hma command"); + } + if (size_vector<3) { + memory->grow(extlist, size_vector, "hma:extlist"); + } + memory->create(vector, size_vector, "hma:vector"); + + if (computeU>-1 || computeCv>-1) { + peflag = 1; + } + if (computeP>-1) { + pressflag = 1; + } + + nmax = 0; +} + +/* ---------------------------------------------------------------------- */ + +ComputeHMA::~ComputeHMA() +{ + // check nfix in case all fixes have already been deleted + if (modify->nfix) modify->delete_fix(id_fix); + + delete [] id_fix; + delete [] id_temp; + memory->destroy(extlist); + memory->destroy(vector); + memory->destroy(deltaR); +} + +/* ---------------------------------------------------------------------- */ + +void ComputeHMA::init() { + if (computeCv>-1) { + if (force->pair == NULL) + error->all(FLERR,"No pair style is defined for compute hma cv"); + if (force->pair->single_enable == 0) + error->all(FLERR,"Pair style does not support compute hma cv"); + } + + int irequest = neighbor->request(this,instance_me); + neighbor->requests[irequest]->pair = 0; + neighbor->requests[irequest]->compute = 1; + neighbor->requests[irequest]->occasional = 1; +} + +void ComputeHMA::init_list(int id, NeighList *ptr) +{ + list = ptr; +} + +void ComputeHMA::setup() +{ + int dummy=0; + int ifix = modify->find_fix(id_temp); + if (ifix < 0) error->all(FLERR,"Could not find compute hma temperature ID"); + double * temperat = (double *) modify->fix[ifix]->extract("t_target",dummy); + if (temperat==NULL) error->all(FLERR,"Could not find compute hma temperature ID"); + finaltemp = * temperat; + + // set fix which stores original atom coords + + int ifix2 = modify->find_fix(id_fix); + if (ifix2 < 0) error->all(FLERR,"Could not find hma store fix ID"); + fix = (FixStore *) modify->fix[ifix2]; +} + +/* ---------------------------------------------------------------------- */ + +void ComputeHMA::compute_vector() +{ + invoked_vector = update->ntimestep; + + // grow deltaR array if necessary + if (comm_forward>0 && atom->nmax > nmax) { + memory->destroy(deltaR); + nmax = atom->nmax; + memory->create(deltaR,nmax,3,"hma:deltaR"); + } + + double **xoriginal = fix->astore; + double fdr = 0.0; + double **x = atom->x; + double **f = atom->f; + + imageint *image = atom->image; + int nlocal = atom->nlocal; + + double *h = domain->h; + double xprd = domain->xprd; + double yprd = domain->yprd; + double zprd = domain->zprd; + + double u = 0.0; + if (computeU>-1 || computeCv>-1) { + if (force->pair) u += force->pair->eng_vdwl + force->pair->eng_coul; + if (force->bond) u += force->bond->energy; + if (force->angle) u += force->angle->energy; + if (force->dihedral) u += force->dihedral->energy; + if (force->improper) u += force->improper->energy; + } + + int dimension = domain->dimension; + double p = 0, vol = 0; + if (computeP>-1) { + p = virial_compute(dimension); + vol = xprd * yprd; + if (dimension == 3) vol *= zprd; + p *= force->nktv2p / (dimension*vol); + if (returnAnharmonic == -1) { + pLat = p; + } + } + + if (domain->triclinic == 0) { + for (int i = 0; i < nlocal; i++) { + int xbox = (image[i] & IMGMASK) - IMGMAX; + int ybox = (image[i] >> IMGBITS & IMGMASK) - IMGMAX; + int zbox = (image[i] >> IMG2BITS) - IMGMAX; + double dx = x[i][0] + xbox*xprd - xoriginal[i][0]; + double dy = x[i][1] + ybox*yprd - xoriginal[i][1]; + double dz = x[i][2] + zbox*zprd - xoriginal[i][2]; + if (comm_forward>0) { + deltaR[i][0] = dx; + deltaR[i][1] = dy; + deltaR[i][2] = dz; + } + fdr += dx*f[i][0] + dy*f[i][1] + dz*f[i][2]; + } + } + else { + for (int i = 0; i < nlocal; i++) { + int xbox = (image[i] & IMGMASK) - IMGMAX; + int ybox = (image[i] >> IMGBITS & IMGMASK) - IMGMAX; + int zbox = (image[i] >> IMG2BITS) - IMGMAX; + double dx = x[i][0] + h[0]*xbox + h[5]*ybox + h[4]*zbox - xoriginal[i][0]; + double dy = x[i][1] + h[1]*ybox + h[3]*zbox - xoriginal[i][1]; + double dz = x[i][2] + h[2]*zbox - xoriginal[i][2]; + if (comm_forward>0) { + deltaR[i][0] = dx; + deltaR[i][1] = dy; + deltaR[i][2] = dz; + } + fdr += ((dx*f[i][0])+(dy*f[i][1])+(dz*f[i][2])); + } + } + + double phiSum = 0.0; + if (computeCv>-1) { + comm->forward_comm_compute(this); + int *type = atom->type; + double** cutsq = force->pair->cutsq; + if (force->pair) { + double **x = atom->x; + double **f = atom->f; + int *type = atom->type; + int nlocal = atom->nlocal; + double *special_lj = force->special_lj; + double *special_coul = force->special_coul; + int newton_pair = force->newton_pair; + + if (update->firststep == update->ntimestep) neighbor->build_one(list,1); + else neighbor->build_one(list); + int inum = list->inum; + int *ilist = list->ilist; + int *numneigh = list->numneigh; + int **firstneigh = list->firstneigh; + + for (int ii = 0; ii < inum; ii++) { + int i = ilist[ii]; + double fac = (newton_pair || i < nlocal) ? 1.0 : 0.5; + double* ix = x[i]; + int itype = type[i]; + int *jlist = firstneigh[i]; + int jnum = numneigh[i]; + double *idr = deltaR[i]; + for (int jj = 0; jj < jnum; jj++) { + int j = jlist[jj]; + if (!newton_pair && j>=nlocal) fac -= 0.5; + double factor_lj = special_lj[sbmask(j)]; + double factor_coul = special_coul[sbmask(j)]; + j &= NEIGHMASK; + double* jx = x[j]; + double delr[3]; + delr[0] = ix[0] - jx[0]; + delr[1] = ix[1] - jx[1]; + delr[2] = ix[2] - jx[2]; + double rsq = delr[0]*delr[0] + delr[1]*delr[1] + delr[2]*delr[2]; + int jtype = type[j]; + if (rsq < cutsq[itype][jtype]) { + double* jdr = deltaR[j]; + double fforce, d2u[6]; + force->pair->single_hessian(i, j, itype, jtype, rsq, delr, factor_coul, factor_lj, fforce, d2u); + int m = 0; + for (int k=0; k<3; k++) { + double a = fac; + for (int l=k; l<3; l++) { + phiSum += a*(idr[k]*jdr[l]+jdr[k]*idr[l])*d2u[m]; + phiSum -= a*(idr[k]*idr[l]*d2u[m] + jdr[k]*jdr[l]*d2u[m]); + m++; + if (k==l) a *= 2; + } + } + } + } + } + } + } + + // compute and sum up properties across processors + + double fdrTotal; + MPI_Allreduce(&fdr,&fdrTotal,1,MPI_DOUBLE,MPI_SUM,world); + double uTotal; + if (computeU>-1 || computeCv>-1) { + MPI_Allreduce(&u,&uTotal,1,MPI_DOUBLE,MPI_SUM,world); + if (returnAnharmonic == -1) { + uLat = uTotal; + } + if (computeU>-1) { + if (returnAnharmonic) { + vector[computeU] = uTotal - uLat + 0.5*fdrTotal; + } + else { + vector[computeU] = uTotal + 0.5*fdrTotal + 0.5*dimension*(atom->natoms - 1)*force->boltz*finaltemp; + } + } + } + + if (computeP>-1) { + double fv = ((deltaPcap)-(force->boltz*finaltemp*force->nktv2p*atom->natoms/vol))/(force->boltz*finaltemp*dimension*(atom->natoms - 1)); + if (returnAnharmonic) { + vector[computeP] = p - pLat + (fv*fdrTotal); + } + else { + vector[computeP] = p + (fv*fdrTotal) + deltaPcap; + } + } + + if (computeCv>-1) { + if (computeU==-1) MPI_Allreduce(&u,&uTotal,1,MPI_DOUBLE,MPI_SUM,world); + double buTot; + if (returnAnharmonic) { + buTot = (uTotal - uLat + 0.5*fdrTotal)/finaltemp; + } + else { + buTot = (uTotal + 0.5*fdrTotal)/finaltemp + 0.5*dimension*(atom->natoms - 1)*force->boltz; + } + double one = -0.25*(fdr + phiSum)/finaltemp; + double Cv; + MPI_Allreduce(&one,&Cv,1,MPI_DOUBLE,MPI_SUM,world); + vector[computeCv] = Cv + buTot*buTot; + if (!returnAnharmonic) { + vector[computeCv] += 0.5*dimension*(atom->natoms-1); + } + } + if (returnAnharmonic == -1) { + // we have our lattice properties + returnAnharmonic = 1; + } +} + +double ComputeHMA::virial_compute(int n) +{ + double v = 0; + + // sum contributions to virial from forces and fixes + + if (force->pair) v += sumVirial(n, force->pair->virial); + if (force->bond) v += sumVirial(n, force->bond->virial); + if (force->angle) v += sumVirial(n, force->angle->virial); + if (force->dihedral) v += sumVirial(n, force->dihedral->virial); + if (force->improper) v += sumVirial(n, force->improper->virial); + for (int i = 0; i < modify->nfix; i++) + if (modify->fix[i]->thermo_virial) v += sumVirial(n, modify->fix[i]->virial); + + // sum virial across procs + + double virial; + MPI_Allreduce(&v,&virial,1,MPI_DOUBLE,MPI_SUM,world); + + // KSpace virial contribution is already summed across procs + + if (force->kspace) + for (int i = 0; i < n; i++) virial += force->kspace->virial[i]; + return virial; +} + +/* ---------------------------------------------------------------------- */ + +int ComputeHMA::pack_forward_comm(int n, int *list, double *buf, + int pbc_flag, int *pbc) +{ + double **xoriginal = fix->astore; + imageint *image = atom->image; + double **x = atom->x; + double *h = domain->h; + double xprd = domain->xprd; + double yprd = domain->yprd; + double zprd = domain->zprd; + + int m = 0; + for (int ii = 0; ii < n; ii++) { + int i = list[ii]; + buf[m++] = deltaR[i][0]; + buf[m++] = deltaR[i][1]; + buf[m++] = deltaR[i][2]; + } + return m; +} + +/* ---------------------------------------------------------------------- */ + +void ComputeHMA::unpack_forward_comm(int n, int first, double *buf) +{ + double **xoriginal = fix->astore; + int i,m,last; + + m = 0; + last = first + n; + for (i = first; i < last; i++) { + deltaR[i][0] = buf[m++]; + deltaR[i][1] = buf[m++]; + deltaR[i][2] = buf[m++]; + } +} + + +/* ---------------------------------------------------------------------- + initialize one atom's storage values, called when atom is created +------------------------------------------------------------------------- */ + +void ComputeHMA::set_arrays(int i) +{ + double **xoriginal = fix->astore; + double **x = atom->x; + xoriginal[i][0] = x[i][0]; + xoriginal[i][1] = x[i][1]; + xoriginal[i][2] = x[i][2]; +} + +double ComputeHMA::memory_usage() +{ + double bytes = nmax * 3 * sizeof(double); + return bytes; +} diff --git a/src/USER-MISC/compute_hma.h b/src/USER-MISC/compute_hma.h new file mode 100644 index 0000000000..233e8bbe57 --- /dev/null +++ b/src/USER-MISC/compute_hma.h @@ -0,0 +1,67 @@ +/* -*- c++ -*- ---------------------------------------------------------- + LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator + http://lammps.sandia.gov, Sandia National Laboratories + Steve Plimpton, sjplimp@sandia.gov + + 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 COMPUTE_CLASS + +ComputeStyle(hma,ComputeHMA) + +#else + +#ifndef LMP_COMPUTE_HMA_H +#define LMP_COMPUTE_HMA_H + +#include "compute.h" + +namespace LAMMPS_NS { + +class ComputeHMA : public Compute { + public: + ComputeHMA(class LAMMPS *, int, char **); + ~ComputeHMA(); + void setup(); + void init(); + void init_list(int, class NeighList *); + void compute_vector(); + void set_arrays(int); + int pack_forward_comm(int, int *, double *, int, int *); + void unpack_forward_comm(int, int, double *); + double memory_usage(); + + private: + int nmax; + int atomsingroup; + char *id_fix; + char *id_temp; + double finaltemp; + class FixStore *fix; + double boltz, nktv2p, inv_volume; + double deltaPcap; + double virial_compute(int); + static double sumVirial(int n, double* v) { + double x = 0; + for (int i=0; i +#include +#include +#include "atom.h" +#include "comm.h" +#include "force.h" +#include "neighbor.h" +#include "neigh_list.h" +#include "neigh_request.h" +#include "update.h" +#include "integrate.h" +#include "respa.h" +#include "math_const.h" +#include "memory.h" +#include "error.h" + +using namespace LAMMPS_NS; +using namespace MathConst; + +/* ---------------------------------------------------------------------- */ + +PairCosineSquared::PairCosineSquared(LAMMPS *lmp) : Pair(lmp) +{ + writedata = 1; +} + +/* ---------------------------------------------------------------------- */ + +PairCosineSquared::~PairCosineSquared() +{ + if (allocated) { + memory->destroy(setflag); + memory->destroy(cutsq); + + memory->destroy(epsilon); + memory->destroy(sigma); + memory->destroy(w); + memory->destroy(cut); + memory->destroy(wcaflag); + + memory->destroy(lj12_e); + memory->destroy(lj6_e); + memory->destroy(lj12_f); + memory->destroy(lj6_f); + } +} + +/* ---------------------------------------------------------------------- + allocate all arrays +------------------------------------------------------------------------- */ + +void PairCosineSquared::allocate() +{ + allocated = 1; + int n = atom->ntypes; + memory->create(setflag, n+1, n+1, "pair:setflag"); + memory->create(cutsq, n+1, n+1, "pair:cutsq"); + + memory->create(cut, n+1, n+1, "pair:cut"); + memory->create(epsilon, n+1, n+1, "pair:epsilon"); + memory->create(sigma, n+1, n+1, "pair:sigma"); + memory->create(w, n+1, n+1, "pair:w"); + memory->create(wcaflag, n+1, n+1, "pair:wcaflag"); + + memory->create(lj12_e, n+1, n+1, "pair:lj12_e"); + memory->create(lj6_e, n+1, n+1, "pair:lj6_e"); + memory->create(lj12_f, n+1, n+1, "pair:lj12_f"); + memory->create(lj6_f, n+1, n+1, "pair:lj6_f"); + + for (int i = 1; i <= n; i++) { + for (int j = i; j <= n; j++) { + setflag[i][j] = 0; + wcaflag[i][j] = 0; + } + } +} + +/* ---------------------------------------------------------------------- + global settings +------------------------------------------------------------------------- */ + +void PairCosineSquared::settings(int narg, char **arg) +{ + if (narg != 1) { + error->all(FLERR, "Illegal pair_style command (wrong number of params)"); + } + + cut_global = force->numeric(FLERR, arg[0]); + + // reset cutoffs that have been explicitly set + + if (allocated) { + int i, j; + for (i = 1; i <= atom->ntypes; i++) + for (j = i+1; j <= atom->ntypes; j++) + if (setflag[i][j]) + cut[i][j] = cut_global; + } +} + + +/* ---------------------------------------------------------------------- + set coeffs for one or more type pairs +------------------------------------------------------------------------- */ + +void PairCosineSquared::coeff(int narg, char **arg) +{ + if (narg < 4 || narg > 6) + error->all(FLERR, "Incorrect args for pair coefficients (too few or too many)"); + + if (!allocated) + allocate(); + + int ilo, ihi, jlo, jhi; + force->bounds(FLERR, arg[0], atom->ntypes, ilo, ihi); + force->bounds(FLERR, arg[1], atom->ntypes, jlo, jhi); + + double epsilon_one = force->numeric(FLERR, arg[2]); + double sigma_one = force->numeric(FLERR, arg[3]); + + double cut_one = cut_global; + double wca_one = 0; + if (narg == 6) { + cut_one = force->numeric(FLERR, arg[4]); + if (strcmp(arg[5], "wca") == 0) { + wca_one = 1; + } else { + error->all(FLERR, "Incorrect args for pair coefficients (unknown option)"); + } + } else if (narg == 5) { + if (strcmp(arg[4], "wca") == 0) { + wca_one = 1; + } else { + cut_one = force->numeric(FLERR, arg[4]); + } + } + + if (cut_one < sigma_one) { + error->all(FLERR, "Incorrect args for pair coefficients (cutoff < sigma)"); + } else if (cut_one == sigma_one) { + if (wca_one == 0) { + error->all(FLERR, "Incorrect args for pair coefficients (cutoff = sigma w/o wca)"); + } else { + error->warning(FLERR, "Cosine/squared set to WCA only (cutoff = sigma)"); + } + } + + int count = 0; + for (int i = ilo; i <= ihi; i++) { + for (int j = MAX(jlo,i); j <= jhi; j++) { + epsilon[i][j] = epsilon_one; + sigma[i][j] = sigma_one; + cut[i][j] = cut_one; + wcaflag[i][j] = wca_one; + setflag[i][j] = 1; + count++; + } + } + + if (count == 0) + error->all(FLERR, "Incorrect args for pair coefficients (none set)"); +} + +/* ---------------------------------------------------------------------- + init specific to this pair style (unneccesary) +------------------------------------------------------------------------- */ + +/* +void PairCosineSquared::init_style() +{ + neighbor->request(this,instance_me); +} +*/ + +/* ---------------------------------------------------------------------- + init for one type pair i,j and corresponding j,i +------------------------------------------------------------------------- */ + +double PairCosineSquared::init_one(int i, int j) +{ + if (setflag[i][j] == 0) + error->all(FLERR, "Mixing not supported in pair_style cosine/squared"); + + epsilon[j][i] = epsilon[i][j]; + sigma[j][i] = sigma[i][j]; + cut[j][i] = cut[i][j]; + wcaflag[j][i] = wcaflag[i][j]; + + w[j][i] = w[i][j] = cut[i][j] - sigma[i][j]; + + if (wcaflag[i][j]) { + lj12_e[j][i] = lj12_e[i][j] = epsilon[i][j] * pow(sigma[i][j], 12.0); + lj6_e[j][i] = lj6_e[i][j] = 2.0 * epsilon[i][j] * pow(sigma[i][j], 6.0); + lj12_f[j][i] = lj12_f[i][j] = 12.0 * epsilon[i][j] * pow(sigma[i][j], 12.0); + lj6_f[j][i] = lj6_f[i][j] = 12.0 * epsilon[i][j] * pow(sigma[i][j], 6.0); + } + + // Note: cutsq is set in pair.cpp + + return cut[i][j]; +} + +/* ---------------------------------------------------------------------- + this is here to throw errors & warnings for given options +------------------------------------------------------------------------- */ + +void PairCosineSquared::modify_params(int narg, char **arg) +{ + Pair::modify_params(narg, arg); + + int iarg = 0; + while (iarg < narg) { + if (strcmp(arg[iarg], "mix") == 0) { + error->all(FLERR, "pair_modify mix not supported for pair_style cosine/squared"); + } else if (strcmp(arg[iarg], "shift") == 0) { + error->warning(FLERR, "pair_modify shift has no effect on pair_style cosine/squared"); + offset_flag = 0; + } else if (strcmp(arg[iarg], "tail") == 0) { + error->warning(FLERR, "pair_modify tail has no effect on pair_style cosine/squared"); + tail_flag = 0; + } + iarg++; + } +} + +/* ---------------------------------------------------------------------- + proc 0 writes to restart file +------------------------------------------------------------------------- */ + +void PairCosineSquared::write_restart(FILE *fp) +{ + write_restart_settings(fp); + + int i, j; + for (i = 1; i <= atom->ntypes; i++) + for (j = i; j <= atom->ntypes; j++) { + fwrite(&setflag[i][j], sizeof(int), 1, fp); + if (setflag[i][j]) { + fwrite(&epsilon[i][j], sizeof(double), 1, fp); + fwrite(&sigma[i][j], sizeof(double), 1, fp); + fwrite(&cut[i][j], sizeof(double), 1, fp); + fwrite(&wcaflag[i][j], sizeof(int), 1, fp); + } + } +} + +/* ---------------------------------------------------------------------- + proc 0 reads from restart file, bcasts +------------------------------------------------------------------------- */ + +void PairCosineSquared::read_restart(FILE *fp) +{ + read_restart_settings(fp); + allocate(); + + int i,j; + int me = comm->me; + for (i = 1; i <= atom->ntypes; i++) { + for (j = i; j <= atom->ntypes; j++) { + if (me == 0) + fread(&setflag[i][j], sizeof(int), 1, fp); + MPI_Bcast(&setflag[i][j], 1, MPI_INT, 0, world); + if (setflag[i][j]) { + if (me == 0) { + fread(&epsilon[i][j], sizeof(double), 1, fp); + fread(&sigma[i][j], sizeof(double), 1, fp); + fread(&cut[i][j], sizeof(double), 1, fp); + fread(&wcaflag[i][j], sizeof(int), 1, fp); + } + MPI_Bcast(&epsilon[i][j], 1, MPI_DOUBLE, 0, world); + MPI_Bcast(&sigma[i][j], 1, MPI_DOUBLE, 0, world); + MPI_Bcast(&cut[i][j], 1, MPI_DOUBLE, 0, world); + MPI_Bcast(&wcaflag[i][j], 1, MPI_INT, 0, world); + } + } + } +} + +/* ---------------------------------------------------------------------- + proc 0 writes to restart file +------------------------------------------------------------------------- */ + +void PairCosineSquared::write_restart_settings(FILE *fp) +{ + fwrite(&cut_global, sizeof(double), 1, fp); +} + +/* ---------------------------------------------------------------------- + proc 0 reads from restart file, bcasts +------------------------------------------------------------------------- */ + +void PairCosineSquared::read_restart_settings(FILE *fp) +{ + int me = comm->me; + if (me == 0) { + fread(&cut_global, sizeof(double), 1, fp); + } + MPI_Bcast(&cut_global, 1, MPI_DOUBLE, 0, world); +} + +/* ---------------------------------------------------------------------- + proc 0 writes to data file +------------------------------------------------------------------------- */ + +void PairCosineSquared::write_data(FILE *fp) +{ + for (int i = 1; i <= atom->ntypes; i++) + fprintf(fp, "%d %g %g %g %d\n", i, epsilon[i][i], sigma[i][i], + cut[i][i], wcaflag[i][i]); +} + +/* ---------------------------------------------------------------------- + proc 0 writes all pairs to data file +------------------------------------------------------------------------- */ + +void PairCosineSquared::write_data_all(FILE *fp) +{ + for (int i = 1; i <= atom->ntypes; i++) + for (int j = i; j <= atom->ntypes; j++) + fprintf(fp, "%d %d %g %g %g %d\n", i, j, epsilon[i][j], sigma[i][j], + cut[i][j], wcaflag[i][j]); +} + +/* ---------------------------------------------------------------------- */ + +void PairCosineSquared::compute(int eflag, int vflag) +{ + int i, j, ii, jj, inum, jnum, itype, jtype; + int *ilist, *jlist, *numneigh, **firstneigh; + double xtmp, ytmp, ztmp, delx, dely, delz, evdwl, fpair; + double r, rsq, r2inv, r6inv; + double factor_lj, force_lj, force_cos, cosone; + + evdwl = 0.0; + if (eflag || vflag) + ev_setup(eflag, vflag); + else + evflag = vflag_fdotr = 0; + + double **x = atom->x; + double **f = atom->f; + int *type = atom->type; + int nlocal = atom->nlocal; + double *special_lj = force->special_lj; + int newton_pair = force->newton_pair; + + inum = list->inum; + ilist = list->ilist; + numneigh = list->numneigh; + firstneigh = list->firstneigh; + + // loop over neighbors of my atoms + + for (ii = 0; ii < inum; ii++) { + i = ilist[ii]; + 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]; + factor_lj = special_lj[sbmask(j)]; + j &= NEIGHMASK; + + delx = xtmp - x[j][0]; + dely = ytmp - x[j][1]; + delz = ztmp - x[j][2]; + rsq = delx*delx + dely*dely + delz*delz; + jtype = type[j]; + + if (rsq < cutsq[itype][jtype]) { + + /* + This is exactly what the "single" method does, in fact it could be called + here instead of repeating the code but here energy calculation is optional + so a little bit of calculation is possibly saved + */ + + r = sqrt(rsq); + + if (r <= sigma[itype][jtype]) { + if (wcaflag[itype][jtype]) { + r2inv = 1.0/rsq; + r6inv = r2inv*r2inv*r2inv; + force_lj = r6inv*(lj12_f[itype][jtype]*r6inv - lj6_f[itype][jtype]); + fpair = factor_lj*force_lj*r2inv; + if (eflag) { + evdwl = factor_lj*r6inv* + (lj12_e[itype][jtype]*r6inv - lj6_e[itype][jtype]); + if (sigma[itype][jtype] == cut[itype][jtype]) { + // this is the WCA-only case (it requires this shift by definition) + evdwl += factor_lj*epsilon[itype][jtype]; + } + } + } else { + fpair = 0.0; + if (eflag) { + evdwl = -factor_lj*epsilon[itype][jtype]; + } + } + } else { + force_cos = -(MY_PI*epsilon[itype][jtype] / (2.0*w[itype][jtype])) * + sin(MY_PI*(r-sigma[itype][jtype]) / w[itype][jtype]); + fpair = factor_lj*force_cos / r; + if (eflag) { + cosone = cos(MY_PI*(r-sigma[itype][jtype]) / (2.0*w[itype][jtype])); + evdwl = -factor_lj*epsilon[itype][jtype]*cosone*cosone; + } + } + + f[i][0] += delx*fpair; + f[i][1] += dely*fpair; + f[i][2] += delz*fpair; + + if (newton_pair || j < nlocal) { + f[j][0] -= delx*fpair; + f[j][1] -= dely*fpair; + f[j][2] -= delz*fpair; + } + + if (evflag) + ev_tally(i, j, nlocal, newton_pair, evdwl, 0.0, fpair, delx, dely, delz); + } + } + } + + if (vflag_fdotr) + virial_fdotr_compute(); +} + +/* ---------------------------------------------------------------------- + This is used be pair_write; + it is called only if rsq < cutsq[itype][jtype], no need to check that +------------------------------------------------------------------------- */ + +double PairCosineSquared::single(int /* i */, int /* j */, int itype, int jtype, double rsq, + double /* factor_coul */, double factor_lj, + double &fforce) +{ + double r, r2inv, r6inv, cosone, force, energy; + + r = sqrt(rsq); + + if (r <= sigma[itype][jtype]) { + if (wcaflag[itype][jtype]) { + r2inv = 1.0/rsq; + r6inv = r2inv*r2inv*r2inv; + force = r6inv*(lj12_f[itype][jtype]*r6inv - lj6_f[itype][jtype])*r2inv; + energy = r6inv*(lj12_e[itype][jtype]*r6inv - lj6_e[itype][jtype]); + if (sigma[itype][jtype] == cut[itype][jtype]) { + // this is the WCA-only case (it requires this shift by definition) + energy += epsilon[itype][jtype]; + } + } else { + force = 0.0; + energy = -epsilon[itype][jtype]; + } + } else { + cosone = cos(MY_PI*(r-sigma[itype][jtype]) / (2.0*w[itype][jtype])); + force = -(MY_PI*epsilon[itype][jtype] / (2.0*w[itype][jtype])) * + sin(MY_PI*(r-sigma[itype][jtype]) / w[itype][jtype]) / r; + energy = -epsilon[itype][jtype]*cosone*cosone; + } + fforce = factor_lj*force; + return factor_lj*energy; +} + diff --git a/src/USER-MISC/pair_cosine_squared.h b/src/USER-MISC/pair_cosine_squared.h new file mode 100644 index 0000000000..a638270e68 --- /dev/null +++ b/src/USER-MISC/pair_cosine_squared.h @@ -0,0 +1,100 @@ +/* -*- c++ -*- ---------------------------------------------------------- + LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator + http://lammps.sandia.gov, Sandia National Laboratories + Steve Plimpton, sjplimp@sandia.gov + + 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: Eugen Rozic (University College London) +------------------------------------------------------------------------- */ + +#ifdef PAIR_CLASS + +PairStyle(cosine/squared, PairCosineSquared) + +#else + +#ifndef LMP_PAIR_LJ_COS_SQ_H +#define LMP_PAIR_LJ_COS_SQ_H + +#include "pair.h" + +namespace LAMMPS_NS { + +class PairCosineSquared : public Pair { + public: + PairCosineSquared(class LAMMPS *); + virtual ~PairCosineSquared(); + void settings(int, char **); + void coeff(int, char **); + // void init_style(); + double init_one(int, int); + void modify_params(int, char **); + void write_restart(FILE *); + void read_restart(FILE *); + void write_restart_settings(FILE *); + void read_restart_settings(FILE *); + void write_data(FILE *); + void write_data_all(FILE *); + virtual void compute(int, int); + double single(int, int, int, int, double, double, double, double &); + // void *extract(const char *, int &); + +/* RESPA stuff not implemented... + void compute_inner(); + void compute_middle(); + void compute_outer(int, int); +*/ + + protected: + double cut_global; + double **epsilon, **sigma, **w, **cut; + int **wcaflag; + double **lj12_e, **lj6_e, **lj12_f, **lj6_f; + + virtual void allocate(); +}; + +} // namespace LAMMPS_NS + +#endif +#endif + +/* ERROR/WARNING messages: + +E: Illegal ... command + +Self-explanatory. Check the input script syntax and compare to the +documentation for the command. You can use -echo screen as a +command-line option when running LAMMPS to see the offending line. + +E: Incorrect args for pair coefficients + +Self-explanatory. Check the input script or data file. + +E: Mixing not supported in pair_style cosine/squared + +Self-explanatory. All coefficients need to be specified explicitly. + +E: pair_modify mix not supported for pair_style cosine/squared + +Same as above, only when calling "pair_modify" command + +W: pair_modify shift/tail is meaningless for pair_style cosine/squared + +This style by definition gets to zero at cutoff distance, so there is nothing +to shift and there is no tail contribution + +W: Cosine/squared set to WCA only (cutoff = sigma) + +If cutoff is equal to sigma (minimum) then this pair style basically +degenerates/reverts to only WCA. This is for convenience. + +*/ + diff --git a/src/comm_tiled.h b/src/comm_tiled.h index 4ceba44d4c..679be195aa 100644 --- a/src/comm_tiled.h +++ b/src/comm_tiled.h @@ -14,7 +14,6 @@ #ifndef LMP_COMM_TILED_H #define LMP_COMM_TILED_H -#include #include "comm.h" namespace LAMMPS_NS { diff --git a/src/fix_wall.cpp b/src/fix_wall.cpp index 8ceafb4bfc..a30b14c231 100644 --- a/src/fix_wall.cpp +++ b/src/fix_wall.cpp @@ -23,6 +23,7 @@ #include "respa.h" #include "error.h" #include "force.h" +#include "utils.h" using namespace LAMMPS_NS; using namespace FixConst; @@ -99,6 +100,19 @@ FixWall::FixWall(LAMMPS *lmp, int narg, char **arg) : estyle[nwall] = CONSTANT; } + if (utils::strmatch(style,"^wall/morse")) { + if (strstr(arg[iarg+3],"v_") == arg[iarg+3]) { + int n = strlen(&arg[iarg+3][2]) + 1; + astr[nwall] = new char[n]; + strcpy(astr[nwall],&arg[iarg+3][2]); + astyle[nwall] = VARIABLE; + } else { + alpha[nwall] = force->numeric(FLERR,arg[iarg+3]); + astyle[nwall] = CONSTANT; + } + ++iarg; + } + if (strstr(arg[iarg+3],"v_") == arg[iarg+3]) { int n = strlen(&arg[iarg+3][2]) + 1; sstr[nwall] = new char[n]; diff --git a/src/fix_wall.h b/src/fix_wall.h index 82634c349f..b2bdc2e27c 100644 --- a/src/fix_wall.h +++ b/src/fix_wall.h @@ -45,12 +45,12 @@ class FixWall : public Fix { virtual void wall_particle(int, int, double) = 0; protected: - double epsilon[6],sigma[6],cutoff[6]; + double epsilon[6],sigma[6],alpha[6],cutoff[6]; double ewall[7],ewall_all[7]; double xscale,yscale,zscale; - int estyle[6],sstyle[6],wstyle[6]; + int estyle[6],sstyle[6],astyle[6],wstyle[6]; int eindex[6],sindex[6]; - char *estr[6],*sstr[6]; + char *estr[6],*sstr[6],*astr[6]; int varflag; // 1 if any wall position,epsilon,sigma is a var int eflag; // per-wall flag for energy summation int ilevel_respa; diff --git a/src/fix_wall_morse.cpp b/src/fix_wall_morse.cpp new file mode 100644 index 0000000000..f854341e11 --- /dev/null +++ b/src/fix_wall_morse.cpp @@ -0,0 +1,87 @@ +/* ---------------------------------------------------------------------- + LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator + http://lammps.sandia.gov, Sandia National Laboratories + Steve Plimpton, sjplimp@sandia.gov + + 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 "fix_wall_morse.h" +#include +#include "atom.h" +#include "error.h" + +using namespace LAMMPS_NS; +using namespace FixConst; + +/* ---------------------------------------------------------------------- */ + +FixWallMorse::FixWallMorse(LAMMPS *lmp, int narg, char **arg) : + FixWall(lmp, narg, arg) +{ + dynamic_group_allow = 1; +} + +/* ---------------------------------------------------------------------- */ + +void FixWallMorse::precompute(int m) +{ + coeff1[m] = 2.0 * epsilon[m] * alpha[m]; + const double alpha_dr = -alpha[m] * (cutoff[m] - sigma[m]); + offset[m] = epsilon[m] * (exp(2.0*alpha_dr) - 2.0*exp(alpha_dr)); +} + +/* ---------------------------------------------------------------------- + interaction of all particles in group with a wall + m = index of wall coeffs + which = xlo,xhi,ylo,yhi,zlo,zhi + error if any particle is on or behind wall +------------------------------------------------------------------------- */ + +void FixWallMorse::wall_particle(int m, int which, double coord) +{ + double delta,fwall; + double vn; + + double **x = atom->x; + double **f = atom->f; + int *mask = atom->mask; + int nlocal = atom->nlocal; + + int dim = which / 2; + int side = which % 2; + if (side == 0) side = -1; + + int onflag = 0; + + for (int i = 0; i < nlocal; i++) { + if (mask[i] & groupbit) { + if (side < 0) delta = x[i][dim] - coord; + else delta = coord - x[i][dim]; + if (delta >= cutoff[m]) continue; + if (delta <= 0.0) { + onflag = 1; + continue; + } + double dr = delta - sigma[m]; + double dexp = exp(-alpha[m] * dr); + fwall = side * coeff1[m] * (dexp*dexp - dexp) / delta; + ewall[0] += epsilon[m] * (dexp*dexp - 2.0*dexp) - offset[m]; + f[i][dim] -= fwall; + ewall[m+1] += fwall; + + if (evflag) { + if (side < 0) vn = -fwall*delta; + else vn = fwall*delta; + v_tally(dim, i, vn); + } + } + } + + if (onflag) error->one(FLERR,"Particle on or inside fix wall surface"); +} diff --git a/src/fix_wall_morse.h b/src/fix_wall_morse.h new file mode 100644 index 0000000000..a7359e9cde --- /dev/null +++ b/src/fix_wall_morse.h @@ -0,0 +1,49 @@ +/* -*- c++ -*- ---------------------------------------------------------- + LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator + http://lammps.sandia.gov, Sandia National Laboratories + Steve Plimpton, sjplimp@sandia.gov + + Copyright (2003) Sandia Corporation. Under the terms of Contract + DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains + certain rights in this software. This software is distributed under + the GNU General Public License. + + See the README file in the top-level LAMMPS directory. +------------------------------------------------------------------------- */ + +#ifdef FIX_CLASS + +FixStyle(wall/morse,FixWallMorse) + +#else + +#ifndef LMP_FIX_WALL_MORSE_H +#define LMP_FIX_WALL_MORSE_H + +#include "fix_wall.h" + +namespace LAMMPS_NS { + +class FixWallMorse : public FixWall { + public: + FixWallMorse(class LAMMPS *, int, char **); + void precompute(int); + void wall_particle(int, int, double); + + private: + double coeff1[6],offset[6]; +}; + +} + +#endif +#endif + +/* ERROR/WARNING messages: + +E: Particle on or inside fix wall surface + +Particles must be "exterior" to the wall in order for energy/force to +be calculated. + +*/ diff --git a/src/fix_wall_region.cpp b/src/fix_wall_region.cpp index c1a689d90a..70bde90d2b 100644 --- a/src/fix_wall_region.cpp +++ b/src/fix_wall_region.cpp @@ -28,7 +28,7 @@ using namespace LAMMPS_NS; using namespace FixConst; using namespace MathConst; -enum{LJ93,LJ126,LJ1043,COLLOID,HARMONIC}; +enum{LJ93,LJ126,LJ1043,COLLOID,HARMONIC,MORSE}; /* ---------------------------------------------------------------------- */ @@ -36,7 +36,7 @@ FixWallRegion::FixWallRegion(LAMMPS *lmp, int narg, char **arg) : Fix(lmp, narg, arg), idregion(NULL) { - if (narg != 8) error->all(FLERR,"Illegal fix wall/region command"); + if (narg < 8) error->all(FLERR,"Illegal fix wall/region command"); scalar_flag = 1; vector_flag = 1; @@ -62,13 +62,28 @@ FixWallRegion::FixWallRegion(LAMMPS *lmp, int narg, char **arg) : else if (strcmp(arg[4],"lj1043") == 0) style = LJ1043; else if (strcmp(arg[4],"colloid") == 0) style = COLLOID; else if (strcmp(arg[4],"harmonic") == 0) style = HARMONIC; + else if (strcmp(arg[4],"morse") == 0) style = MORSE; else error->all(FLERR,"Illegal fix wall/region command"); if (style != COLLOID) dynamic_group_allow = 1; - epsilon = force->numeric(FLERR,arg[5]); - sigma = force->numeric(FLERR,arg[6]); - cutoff = force->numeric(FLERR,arg[7]); + if (style == MORSE) { + if (narg != 9) + error->all(FLERR,"Illegal fix wall/region command"); + + epsilon = force->numeric(FLERR,arg[5]); + alpha = force->numeric(FLERR,arg[6]); + sigma = force->numeric(FLERR,arg[7]); + cutoff = force->numeric(FLERR,arg[8]); + + } else { + if (narg != 8) + error->all(FLERR,"Illegal fix wall/region command"); + + epsilon = force->numeric(FLERR,arg[5]); + sigma = force->numeric(FLERR,arg[6]); + cutoff = force->numeric(FLERR,arg[7]); + } if (cutoff <= 0.0) error->all(FLERR,"Fix wall/region cutoff <= 0.0"); @@ -154,12 +169,15 @@ void FixWallRegion::init() coeff5 = coeff1 * 10.0; coeff6 = coeff2 * 4.0; coeff7 = coeff3 * 3.0; - double rinv = 1.0/cutoff; double r2inv = rinv*rinv; double r4inv = r2inv*r2inv; offset = coeff1*r4inv*r4inv*r2inv - coeff2*r4inv - coeff3*pow(cutoff+coeff4,-3.0); + } else if (style == MORSE) { + coeff1 = 2 * epsilon * alpha; + double alpha_dr = -alpha * (cutoff - sigma); + offset = epsilon * (exp(2.0*alpha_dr) - 2.0*exp(alpha_dr)); } else if (style == COLLOID) { coeff1 = -4.0/315.0 * epsilon * pow(sigma,6.0); coeff2 = -2.0/3.0 * epsilon; @@ -250,6 +268,7 @@ void FixWallRegion::post_force(int vflag) if (style == LJ93) lj93(region->contact[m].r); else if (style == LJ126) lj126(region->contact[m].r); else if (style == LJ1043) lj1043(region->contact[m].r); + else if (style == MORSE) morse(region->contact[m].r); else if (style == COLLOID) colloid(region->contact[m].r,radius[i]); else harmonic(region->contact[m].r); @@ -284,7 +303,7 @@ void FixWallRegion::post_force(int vflag) /* ---------------------------------------------------------------------- */ -void FixWallRegion::post_force_respa(int vflag, int ilevel, int /*iloop*/) +void FixWallRegion::post_force_respa(int vflag, int ilevel, int /* iloop */) { if (ilevel == ilevel_respa) post_force(vflag); } @@ -372,6 +391,19 @@ void FixWallRegion::lj1043(double r) coeff3*pow(r+coeff4,-3.0) - offset; } +/* ---------------------------------------------------------------------- + Morse interaction for particle with wall + compute eng and fwall = magnitude of wall force +------------------------------------------------------------------------- */ + +void FixWallRegion::morse(double r) +{ + double dr = r - sigma; + double dexp = exp(-alpha * dr); + fwall = coeff1 * (dexp*dexp - dexp) / r; + eng = epsilon * (dexp*dexp - 2.0*dexp) - offset; +} + /* ---------------------------------------------------------------------- colloid interaction for finite-size particle of rad with wall compute eng and fwall = magnitude of wall force diff --git a/src/fix_wall_region.h b/src/fix_wall_region.h index e3688c99ee..663a12b257 100644 --- a/src/fix_wall_region.h +++ b/src/fix_wall_region.h @@ -41,6 +41,7 @@ class FixWallRegion : public Fix { private: int style,iregion; double epsilon,sigma,cutoff; + double alpha; int eflag; double ewall[4],ewall_all[4]; int ilevel_respa; @@ -53,6 +54,7 @@ class FixWallRegion : public Fix { void lj93(double); void lj126(double); void lj1043(double); + void morse(double); void colloid(double, double); void harmonic(double); }; diff --git a/src/irregular.h b/src/irregular.h index 7a3613b4e1..01fe40c46b 100644 --- a/src/irregular.h +++ b/src/irregular.h @@ -14,7 +14,6 @@ #ifndef LMP_IRREGULAR_H #define LMP_IRREGULAR_H -#include #include "pointers.h" namespace LAMMPS_NS { diff --git a/src/library.cpp b/src/library.cpp index 30b7c7c7ce..6f283ea4da 100644 --- a/src/library.cpp +++ b/src/library.cpp @@ -37,6 +37,7 @@ #include "error.h" #include "force.h" #include "info.h" +#include "fix_external.h" #if defined(LAMMPS_EXCEPTIONS) #include "exceptions.h" @@ -1595,7 +1596,7 @@ void lammps_create_atoms(void *ptr, int n, tagint *id, int *type, if (lmp->atom->natoms != natoms_prev + n) { char str[128]; - sprintf(str,"Library warning in lammps_create_atoms, " + snprintf(str, 128, "Library warning in lammps_create_atoms, " "invalid total atoms " BIGINT_FORMAT " " BIGINT_FORMAT, lmp->atom->natoms,natoms_prev+n); if (lmp->comm->me == 0) @@ -1605,6 +1606,40 @@ void lammps_create_atoms(void *ptr, int n, tagint *id, int *type, END_CAPTURE } +/* ---------------------------------------------------------------------- + find fix external with given ID and set the callback function + and caller pointer +------------------------------------------------------------------------- */ + +void lammps_set_fix_external_callback(void *ptr, char *id, FixExternalFnPtr callback_ptr, void * caller) +{ + LAMMPS *lmp = (LAMMPS *) ptr; + FixExternal::FnPtr callback = (FixExternal::FnPtr) callback_ptr; + + BEGIN_CAPTURE + { + int ifix = lmp->modify->find_fix(id); + if (ifix < 0) { + char str[128]; + snprintf(str, 128, "Can not find fix with ID '%s'!", id); + lmp->error->all(FLERR,str); + } + + Fix *fix = lmp->modify->fix[ifix]; + + if (strcmp("external",fix->style) != 0){ + char str[128]; + snprintf(str, 128, "Fix '%s' is not of style external!", id); + lmp->error->all(FLERR,str); + } + + FixExternal * fext = (FixExternal*) fix; + fext->set_callback(callback, caller); + } + END_CAPTURE +} + + // ---------------------------------------------------------------------- // library API functions for accessing LAMMPS configuration // ---------------------------------------------------------------------- diff --git a/src/library.h b/src/library.h index 8b03bb3621..59b68b9502 100644 --- a/src/library.h +++ b/src/library.h @@ -58,6 +58,14 @@ void lammps_gather_atoms_subset(void *, char *, int, int, int, int *, void *); void lammps_scatter_atoms(void *, char *, int, int, void *); void lammps_scatter_atoms_subset(void *, char *, int, int, int, int *, void *); +#ifdef LAMMPS_BIGBIG +typedef void (*FixExternalFnPtr)(void *, int64_t, int, int64_t *, double **, double **); +void lammps_set_fix_external_callback(void *, char *, FixExternalFnPtr, void*); +#else +typedef void (*FixExternalFnPtr)(void *, int, int, int *, double **, double **); +void lammps_set_fix_external_callback(void *, char *, FixExternalFnPtr, void*); +#endif + int lammps_config_has_package(char * package_name); int lammps_config_package_count(); int lammps_config_package_name(int index, char * buffer, int max_size); diff --git a/src/pair.cpp b/src/pair.cpp index 36194aec9b..7c8424ce18 100644 --- a/src/pair.cpp +++ b/src/pair.cpp @@ -54,6 +54,7 @@ Pair::Pair(LAMMPS *lmp) : Pointers(lmp) comm_forward = comm_reverse = comm_reverse_off = 0; single_enable = 1; + single_hessian_enable = 0; restartinfo = 1; respa_enable = 0; one_coeff = 0; @@ -1743,6 +1744,18 @@ void Pair::init_bitmap(double inner, double outer, int ntablebits, /* ---------------------------------------------------------------------- */ +void Pair::hessian_twobody(double fforce, double dfac, double delr[3], double phiTensor[6]) { + int m = 0; + for (int k=0; k<3; k++) { + phiTensor[m] = fforce; + for (int l=k; l<3; l++) { + if (l>k) phiTensor[m] = 0; + phiTensor[m++] += delr[k]*delr[l] * dfac; + } + } +} +/* ---------------------------------------------------------------------- */ + double Pair::memory_usage() { double bytes = comm->nthreads*maxeatom * sizeof(double); diff --git a/src/pair.h b/src/pair.h index 9ced2fa1c7..a0269bd5b2 100644 --- a/src/pair.h +++ b/src/pair.h @@ -46,6 +46,7 @@ class Pair : protected Pointers { int comm_reverse_off; // size of reverse comm even if newton off int single_enable; // 1 if single() routine exists + int single_hessian_enable; // 1 if single_hessian() routine exists int restartinfo; // 1 if pair style writes restart info int respa_enable; // 1 if inner/middle/outer rRESPA routines int one_coeff; // 1 if allows only one coeff * * call @@ -148,6 +149,16 @@ class Pair : protected Pointers { return 0.0; } + void hessian_twobody(double fforce, double dfac, double delr[3], double phiTensor[6]); + + virtual double single_hessian(int, int, int, int, + double, double[3], double, double, + double& fforce, double d2u[6]) { + fforce = 0.0; + for (int i=0; i<6; i++) d2u[i] = 0; + return 0.0; + } + virtual void settings(int, char **) = 0; virtual void coeff(int, char **) = 0; diff --git a/src/pair_lj_smooth_linear.cpp b/src/pair_lj_smooth_linear.cpp index a3e4aed2fe..bc2904c262 100644 --- a/src/pair_lj_smooth_linear.cpp +++ b/src/pair_lj_smooth_linear.cpp @@ -29,7 +29,9 @@ using namespace LAMMPS_NS; /* ---------------------------------------------------------------------- */ -PairLJSmoothLinear::PairLJSmoothLinear(LAMMPS *lmp) : Pair(lmp) {} +PairLJSmoothLinear::PairLJSmoothLinear(LAMMPS *lmp) : Pair(lmp) { + single_hessian_enable = 1; +} /* ---------------------------------------------------------------------- */ @@ -345,3 +347,26 @@ double PairLJSmoothLinear::single(int /*i*/, int /*j*/, int itype, int jtype, return factor_lj*philj; } + +double PairLJSmoothLinear::single_hessian(int /*i*/, int /*j*/, int itype, int jtype, double rsq, + double delr[3], double /*factor_coul*/, double factor_lj, + double &fforce, double d2u[6]) +{ + double r2inv,r6inv,forcelj,philj,r,rinv; + + r2inv = 1.0/rsq; + r6inv = r2inv*r2inv*r2inv; + rinv = sqrt(r2inv); + r = sqrt(rsq); + forcelj = r6inv*(lj1[itype][jtype]*r6inv-lj2[itype][jtype]); + forcelj = rinv*forcelj - dljcut[itype][jtype]; + fforce = factor_lj*forcelj*rinv; + + philj = r6inv*(lj3[itype][jtype]*r6inv-lj4[itype][jtype]); + philj = philj - ljcut[itype][jtype] + + (r-cut[itype][jtype])*dljcut[itype][jtype]; + + double d2r = factor_lj * r6inv * (13.0*lj1[itype][jtype]*r6inv - 7.0*lj2[itype][jtype])/rsq; + hessian_twobody(fforce, -(fforce + d2r) / rsq, delr, d2u); + return factor_lj*philj; +} diff --git a/src/pair_lj_smooth_linear.h b/src/pair_lj_smooth_linear.h index c18c442a18..7e26a7011e 100644 --- a/src/pair_lj_smooth_linear.h +++ b/src/pair_lj_smooth_linear.h @@ -38,6 +38,7 @@ class PairLJSmoothLinear : public Pair { void write_restart_settings(FILE *); void read_restart_settings(FILE *); double single(int, int, int, int, double, double, double, double &); + double single_hessian(int, int, int, int, double, double[3], double, double, double&, double[6]); protected: double cut_global; diff --git a/src/rcb.h b/src/rcb.h index f65ee2388a..555c4142b5 100644 --- a/src/rcb.h +++ b/src/rcb.h @@ -14,7 +14,6 @@ #ifndef LAMMPS_RCB_H #define LAMMPS_RCB_H -#include #include "pointers.h" namespace LAMMPS_NS { diff --git a/src/read_dump.h b/src/read_dump.h index 6fb4f11ed1..66c05cc445 100644 --- a/src/read_dump.h +++ b/src/read_dump.h @@ -22,7 +22,6 @@ CommandStyle(read_dump,ReadDump) #ifndef LMP_READ_DUMP_H #define LMP_READ_DUMP_H -#include #include "pointers.h" namespace LAMMPS_NS { diff --git a/src/variable.cpp b/src/variable.cpp index 3fffa11d5e..1093ce9066 100644 --- a/src/variable.cpp +++ b/src/variable.cpp @@ -18,6 +18,7 @@ #include #include #include +#include #include "universe.h" #include "atom.h" #include "update.h" @@ -1302,8 +1303,12 @@ double Variable::evaluate(char *str, Tree **tree, int ivar) if (word[0] == 'C') lowercase = 0; int icompute = modify->find_compute(word+2); - if (icompute < 0) - print_var_error(FLERR,"Invalid compute ID in variable formula",ivar); + if (icompute < 0) { + std::string mesg = "Invalid compute ID '"; + mesg += (word+2); + mesg += "' in variable formula"; + print_var_error(FLERR,mesg.c_str(),ivar); + } Compute *compute = modify->compute[icompute]; // parse zero or one or two trailing brackets @@ -1604,9 +1609,10 @@ double Variable::evaluate(char *str, Tree **tree, int ivar) int ifix = modify->find_fix(word+2); if (ifix < 0) { - char msg[128]; - snprintf(msg,128,"Invalid fix ID '%s' in variable formula",word+2); - print_var_error(FLERR,msg,ivar); + std::string mesg = "Invalid fix ID '"; + mesg += (word+2); + mesg += "' in variable formula"; + print_var_error(FLERR,mesg.c_str(),ivar); } Fix *fix = modify->fix[ifix]; @@ -3792,8 +3798,12 @@ int Variable::group_function(char *word, char *contents, Tree **tree, // group to operate on int igroup = group->find(args[0]); - if (igroup == -1) - print_var_error(FLERR,"Group ID in variable formula does not exist",ivar); + if (igroup == -1) { + std::string mesg = "Group ID '"; + mesg += args[0]; + mesg += "' in variable formula does not exist"; + print_var_error(FLERR,mesg.c_str(),ivar); + } // match word to group function @@ -4001,8 +4011,12 @@ int Variable::group_function(char *word, char *contents, Tree **tree, int Variable::region_function(char *id, int ivar) { int iregion = domain->find_region(id); - if (iregion == -1) - print_var_error(FLERR,"Region ID in variable formula does not exist",ivar); + if (iregion == -1) { + std::string mesg = "Region ID '"; + mesg += id; + mesg += "' in variable formula does not exist"; + print_var_error(FLERR,mesg.c_str(),ivar); + } // init region in case sub-regions have been deleted @@ -4080,9 +4094,10 @@ int Variable::special_function(char *word, char *contents, Tree **tree, int icompute = modify->find_compute(&args[0][2]); if (icompute < 0) { - char msg[128]; - snprintf(msg,128,"Invalid compute ID '%s' in variable formula",word+2); - print_var_error(FLERR,msg,ivar); + std::string mesg = "Invalid compute ID '"; + mesg += (args[0]+2); + mesg += "' in variable formula"; + print_var_error(FLERR,mesg.c_str(),ivar); } compute = modify->compute[icompute]; if (index == 0 && compute->vector_flag) { @@ -4123,13 +4138,20 @@ int Variable::special_function(char *word, char *contents, Tree **tree, } else index = 0; int ifix = modify->find_fix(&args[0][2]); - if (ifix < 0) - print_var_error(FLERR,"Invalid fix ID in variable formula",ivar); + if (ifix < 0) { + std::string mesg = "Invalid fix ID '"; + mesg += (args[0]+2); + mesg += "' in variable formula"; + print_var_error(FLERR,mesg.c_str(),ivar); + } fix = modify->fix[ifix]; if (index == 0 && fix->vector_flag) { - if (update->whichflag > 0 && update->ntimestep % fix->global_freq) - print_var_error(FLERR,"Fix in variable not computed at " - "compatible time",ivar); + if (update->whichflag > 0 && update->ntimestep % fix->global_freq) { + std::string mesg = "Fix with ID '"; + mesg += (args[0]+2); + mesg += "' in variable formula not computed at compatible time"; + print_var_error(FLERR,mesg.c_str(),ivar); + } nvec = fix->size_vector; nstride = 1; } else if (index && fix->array_flag) { @@ -4336,9 +4358,12 @@ int Variable::special_function(char *word, char *contents, Tree **tree, print_var_error(FLERR,"Invalid special function in variable formula",ivar); int ivar = find(args[0]); - if (ivar < 0) - print_var_error(FLERR,"Variable ID in " - "variable formula does not exist",ivar); + if (ivar < 0) { + std::string mesg = "Variable ID '"; + mesg += args[0]; + mesg += "' in variable formula does not exist"; + print_var_error(FLERR,mesg.c_str(),ivar); + } // SCALARFILE has single current value, read next one // save value in tree or on argstack