diff --git a/cmake/Modules/Packages/ML-PACE.cmake b/cmake/Modules/Packages/ML-PACE.cmake index ce8f02f5f4..248b8eea76 100644 --- a/cmake/Modules/Packages/ML-PACE.cmake +++ b/cmake/Modules/Packages/ML-PACE.cmake @@ -1,33 +1,40 @@ -set(PACELIB_URL "https://github.com/ICAMS/lammps-user-pace/archive/refs/tags/v.2023.10.04.tar.gz" CACHE STRING "URL for PACE evaluator library sources") +set(PACELIB_URL "https://github.com/ICAMS/lammps-user-pace/archive/refs/tags/v.2023.11.25.fix.tar.gz" CACHE STRING "URL for PACE evaluator library sources") -set(PACELIB_MD5 "70ff79f4e59af175e55d24f3243ad1ff" CACHE STRING "MD5 checksum of PACE evaluator library tarball") +set(PACELIB_MD5 "b45de9a633f42ed65422567e3ce56f9f" CACHE STRING "MD5 checksum of PACE evaluator library tarball") mark_as_advanced(PACELIB_URL) mark_as_advanced(PACELIB_MD5) GetFallbackURL(PACELIB_URL PACELIB_FALLBACK) -# download library sources to build folder -if(EXISTS ${CMAKE_BINARY_DIR}/libpace.tar.gz) - file(MD5 ${CMAKE_BINARY_DIR}/libpace.tar.gz DL_MD5) -endif() -if(NOT "${DL_MD5}" STREQUAL "${PACELIB_MD5}") - message(STATUS "Downloading ${PACELIB_URL}") - file(DOWNLOAD ${PACELIB_URL} ${CMAKE_BINARY_DIR}/libpace.tar.gz STATUS DL_STATUS SHOW_PROGRESS) - file(MD5 ${CMAKE_BINARY_DIR}/libpace.tar.gz DL_MD5) - if((NOT DL_STATUS EQUAL 0) OR (NOT "${DL_MD5}" STREQUAL "${PACELIB_MD5}")) - message(WARNING "Download from primary URL ${PACELIB_URL} failed\nTrying fallback URL ${PACELIB_FALLBACK}") - file(DOWNLOAD ${PACELIB_FALLBACK} ${CMAKE_BINARY_DIR}/libpace.tar.gz EXPECTED_HASH MD5=${PACELIB_MD5} SHOW_PROGRESS) - endif() +# LOCAL_ML-PACE points to top-level dir with local lammps-user-pace repo, +# to make it easier to check local build without going through the public github releases +if(LOCAL_ML-PACE) + set(lib-pace "${LOCAL_ML-PACE}") else() - message(STATUS "Using already downloaded archive ${CMAKE_BINARY_DIR}/libpace.tar.gz") -endif() + # download library sources to build folder + if(EXISTS ${CMAKE_BINARY_DIR}/libpace.tar.gz) + file(MD5 ${CMAKE_BINARY_DIR}/libpace.tar.gz DL_MD5) + endif() + if(NOT "${DL_MD5}" STREQUAL "${PACELIB_MD5}") + message(STATUS "Downloading ${PACELIB_URL}") + file(DOWNLOAD ${PACELIB_URL} ${CMAKE_BINARY_DIR}/libpace.tar.gz STATUS DL_STATUS SHOW_PROGRESS) + file(MD5 ${CMAKE_BINARY_DIR}/libpace.tar.gz DL_MD5) + if((NOT DL_STATUS EQUAL 0) OR (NOT "${DL_MD5}" STREQUAL "${PACELIB_MD5}")) + message(WARNING "Download from primary URL ${PACELIB_URL} failed\nTrying fallback URL ${PACELIB_FALLBACK}") + file(DOWNLOAD ${PACELIB_FALLBACK} ${CMAKE_BINARY_DIR}/libpace.tar.gz EXPECTED_HASH MD5=${PACELIB_MD5} SHOW_PROGRESS) + endif() + else() + message(STATUS "Using already downloaded archive ${CMAKE_BINARY_DIR}/libpace.tar.gz") + endif() -# uncompress downloaded sources -execute_process( - COMMAND ${CMAKE_COMMAND} -E remove_directory lammps-user-pace* - COMMAND ${CMAKE_COMMAND} -E tar xzf libpace.tar.gz - WORKING_DIRECTORY ${CMAKE_BINARY_DIR} -) -get_newest_file(${CMAKE_BINARY_DIR}/lammps-user-pace-* lib-pace) + + # uncompress downloaded sources + execute_process( + COMMAND ${CMAKE_COMMAND} -E remove_directory lammps-user-pace* + COMMAND ${CMAKE_COMMAND} -E tar xzf libpace.tar.gz + WORKING_DIRECTORY ${CMAKE_BINARY_DIR} + ) + get_newest_file(${CMAKE_BINARY_DIR}/lammps-user-pace-* lib-pace) +endif() add_subdirectory(${lib-pace} build-pace) set_target_properties(pace PROPERTIES CXX_EXTENSIONS ON OUTPUT_NAME lammps_pace${LAMMPS_MACHINE}) diff --git a/doc/src/Commands_compute.rst b/doc/src/Commands_compute.rst index dbd6b58ce7..07f5100ea4 100644 --- a/doc/src/Commands_compute.rst +++ b/doc/src/Commands_compute.rst @@ -115,6 +115,7 @@ KOKKOS, o = OPENMP, t = OPT. * :doc:`property/grid ` * :doc:`property/local ` * :doc:`ptm/atom ` + * :doc:`rattlers/atom ` * :doc:`rdf ` * :doc:`reduce ` * :doc:`reduce/chunk ` diff --git a/doc/src/Commands_fix.rst b/doc/src/Commands_fix.rst index 7301d1345e..3283561c41 100644 --- a/doc/src/Commands_fix.rst +++ b/doc/src/Commands_fix.rst @@ -122,6 +122,7 @@ OPT. * :doc:`mvv/tdpd ` * :doc:`neb ` * :doc:`neb/spin ` + * :doc:`nonaffine/displacement ` * :doc:`nph (ko) ` * :doc:`nph/asphere (o) ` * :doc:`nph/body ` diff --git a/doc/src/Howto_body.rst b/doc/src/Howto_body.rst index 19ae10b9a0..0588e079d0 100644 --- a/doc/src/Howto_body.rst +++ b/doc/src/Howto_body.rst @@ -355,7 +355,7 @@ faces are listed, so that M = 6 + 3\*N + 1. The integer line has three values: number of vertices (N), number of edges (E) and number of faces (F). The floating point line(s) list 6 moments of inertia followed by the coordinates of the N vertices (x1 -to zN) as 3N values, followed by 2N vertex indices corresponding to +to zN) as 3N values, followed by 2E vertex indices corresponding to the end points of the E edges, then 4\*F vertex indices defining F faces. The last value is the diameter value = the rounded diameter of the sphere that surrounds each vertex. The diameter value can be diff --git a/doc/src/compute.rst b/doc/src/compute.rst index 6737203618..a99d7d7c9c 100644 --- a/doc/src/compute.rst +++ b/doc/src/compute.rst @@ -279,6 +279,7 @@ The individual style names on the :doc:`Commands compute ` pag * :doc:`property/grid ` - convert per-grid attributes to per-grid vectors/arrays * :doc:`property/local ` - convert local attributes to local vectors/arrays * :doc:`ptm/atom ` - determines the local lattice structure based on the Polyhedral Template Matching method +* :doc:`rattlers/atom ` - identify under-coordinated rattler atoms * :doc:`rdf ` - radial distribution function :math:`g(r)` histogram of group of atoms * :doc:`reduce ` - combine per-atom quantities into a single global value * :doc:`reduce/chunk ` - reduce per-atom quantities within each chunk diff --git a/doc/src/compute_contact_atom.rst b/doc/src/compute_contact_atom.rst index 31aa24aa60..b7ed062ff6 100644 --- a/doc/src/compute_contact_atom.rst +++ b/doc/src/compute_contact_atom.rst @@ -36,6 +36,9 @@ sum of the radii of the two particles. The value of the contact number will be 0.0 for atoms not in the specified compute group. +The optional *group2-ID* argument allows to specify from which group atoms +contribute to the coordination number. Default setting is group 'all'. + Output info """"""""""" @@ -47,9 +50,6 @@ overview of LAMMPS output options. The per-atom vector values will be a number :math:`\ge 0.0`, as explained above. -The optional *group2-ID* argument allows to specify from which group atoms -contribute to the coordination number. Default setting is group 'all.' - Restrictions """""""""""" @@ -69,6 +69,3 @@ Default """"""" *group2-ID* = all - - -none diff --git a/doc/src/compute_rattlers_atom.rst b/doc/src/compute_rattlers_atom.rst new file mode 100644 index 0000000000..a69d091466 --- /dev/null +++ b/doc/src/compute_rattlers_atom.rst @@ -0,0 +1,92 @@ +.. index:: compute rattlers/atom + +compute rattlers/atom command +======================== + +Syntax +"""""" + +.. parsed-literal:: + + compute ID group-ID rattlers/atom cutoff zmin ntries + +* ID, group-ID are documented in :doc:`compute ` command +* rattlers/atom = style name of this compute command +* cutoff = *type* or *radius* + + .. parsed-literal:: + + *type* = cutoffs determined based on atom types + *radius* = cutoffs determined based on atom diameters (atom style sphere) + +* zmin = minimum coordination for a non-rattler atom +* ntries = maximum number of iterations to remove rattlers + +Examples +"""""""" + +.. code-block:: LAMMPS + + compute 1 all rattlers/atom type 4 10 + +Description +""""""""""" + +.. versionadded:: TBD + +Define a compute that identifies rattlers in a system. Rattlers are often +identified in granular or glassy packings as undercoordinated atoms that +do not have the required number of contacts to constrain their translational +degrees of freedom. Such atoms are not considered rigid and can often freely +rattle around in the system. This compute identifies rattlers which can be +helpful for excluding them from analysis or providing extra damping forces +to accelerate relaxation processes. + +Rattlers are identified using an interactive approach. The coordination +number of all atoms is first calculated. The *type* and *radius* settings +are used to select whether interaction cutoffs are determined by atom +types or by the sum of atomic radii (atom style sphere), respectively. +Rattlers are then identified as atoms with a coordination number less +than *zmin* and are removed from consideration. Atomic coordination +numbers are then recalculated, excluding previously identified rattlers, +to identify a new set of rattlers. This process is iterated up to a maximum +of *ntries* or until no new rattlers are identified and the remaining +atoms form a stable network of contacts. + +In dense homogeneous systems where the average atom coordination number +is expected to be larger than *zmin*, this process usually only takes a few +iterations and a value of *ntries* around ten may be sufficient. In systems +with significant heterogeneity or average coordination numbers less than +*zmin*, an appropriate value of *ntries* depends heavily on the specific +system. For instance, a linear chain of N rattler atoms with a *zmin* of 2 +would take N/2 iterations to identify that all the atoms are rattlers. + +Output info +""""""""""" + +This compute calculates a per-atom vector and a global scalar. The vector +designates which atoms are rattlers, indicated by a value 1. Non-rattlers +have a value of 0. The global scalar returns the total number of rattlers +in the system. See the :doc:`Howto output ` page for an +overview of LAMMPS output options. + +Restrictions +"""""""""""" + +This compute is part of the EXTRA-COMPUTE package. It is only enabled if +LAMMPS was built with that package. See the +:doc:`Build package ` page for more info. + +The *radius* cutoff option requires that atoms store a radius as defined by the +:doc:`atom_style sphere ` or similar commands. + +Related commands +"""""""""""""""" + +:doc:`compute coord/atom ` +:doc:`compute contact/atom ` + +Default +""""""" + +none diff --git a/doc/src/fix.rst b/doc/src/fix.rst index 0889fe281f..69a7212487 100644 --- a/doc/src/fix.rst +++ b/doc/src/fix.rst @@ -287,6 +287,7 @@ accelerated styles exist. * :doc:`mvv/tdpd ` - constant temperature DPD using the modified velocity-Verlet algorithm * :doc:`neb ` - nudged elastic band (NEB) spring forces * :doc:`neb/spin ` - nudged elastic band (NEB) spring forces for spins +* :doc:`nonaffine/displacement ` - calculate nonaffine displacement of atoms * :doc:`nph ` - constant NPH time integration via Nose/Hoover * :doc:`nph/asphere ` - NPH for aspherical particles * :doc:`nph/body ` - NPH for body particles diff --git a/doc/src/fix_nonaffine_displacement.rst b/doc/src/fix_nonaffine_displacement.rst new file mode 100644 index 0000000000..363b0a747a --- /dev/null +++ b/doc/src/fix_nonaffine_displacement.rst @@ -0,0 +1,133 @@ +.. index:: fix nonaffine/displacement + +fix nonaffine/displacement command +================================== + +Syntax +"""""" + +.. parsed-literal:: + + fix ID group nonaffine/displacement style args reference/style nstep + +* ID, group are documented in :doc:`fix ` command +* nonaffine/displacement = style name of this fix command +* nevery = calculate nonaffine displacement every this many timesteps +* style = *d2min* or *integrated* + + .. parsed-literal:: + + *d2min* args = cutoff args + cutoff = *type* or *radius* or *custom* + *type* args = none, cutoffs determined by atom types + *radius* args = none, cutoffs determined based on atom diameters (atom style sphere) + *custom* args = *rmax*, cutoff set by a constant numeric value *rmax* (distance units) + *integrated* args = none + +* reference/style = *fixed* or *update* or *offset* + + .. parsed-literal:: + + *fixed* = use a fixed reference frame at *nstep* + *update* = update the reference frame every *nstep* timesteps + *offset* = update the reference frame *nstep* timesteps before calculating the nonaffine displacement + +Examples +"""""""" + +.. code-block:: LAMMPS + + fix 1 all nonaffine/displacement 100 integrated update 100 + fix 1 all nonaffine/displacement 1000 d2min type fixed 0 + fix 1 all nonaffine/displacement 1000 d2min custom 2.0 offset 100 + +Description +""""""""""" + +.. versionadded:: TBD + +This fix computes different metrics of the nonaffine displacement of +particles. The first metric, *d2min* calculates the :math:`D^2_\mathrm{min}` +nonaffine displacement by Falk and Langer in :ref:`(Falk) `. +For each atom, the fix computes the two tensors + +.. math:: + + X = \sum_{\mathrm{neighbors}} \vec{r} \left(\vec{r}_{0} \right)^T + +and + +.. math:: + + Y = \sum_{\mathrm{neighbors}} \vec{r}_0 \left(\vec{r}_{0} \right)^T + +where the neighbors include all other atoms within the distance criterion +set by the cutoff option, discussed below, :math:`\vec{r}` is the current +displacement between particles, and :math:`\vec{r}_0` is the reference +displacement. A deformation gradient tensor is then calculated as +:math:`F = X Y^{-1}` from which + +.. math:: + + D^2_\mathrm{min} = \sum_{\mathrm{neighbors}} \left| \vec{r} - F \vec{r}_0 \right|^2 + +and a strain tensor is calculated :math:`E = F F^{T} - I` where :math:`I` +is the identity tensor. This calculation is only performed on timesteps that +are a multiple of *nevery* (including timestep zero). Data accessed before +this occurs will simply be zeroed. + +The *integrated* style simply integrates the velocity of particles +every timestep to calculate a displacement. This style only works if +used in conjunction with another fix that deforms the box and displaces +atom positions such as :doc:`fix deform ` with remap x, +:doc:`fix press/berendsen `, or :doc:`fix nh `. + +Both of these methods require defining a reference state. With the *fixed* reference +style, the user picks a specific timestep *nstep* at which particle positions are saved. +If peratom data is accessed from this compute prior to this timestep, it will simply be +zeroed. The *update* reference style implies the reference state will be updated every +*nstep* timesteps. The *offset* reference only applies to the *d2min* metric and will +update the reference state *nstep* timesteps before a multiple of *nevery* timesteps. + + +---------- + +Restart, fix_modify, output, run start/stop, minimize info +""""""""""""""""""""""""""""""""""""""""""""""""""""""""""" + +The reference state is saved to :doc:`binary restart files `. + +None of the :doc:`fix_modify ` options are relevant to this +fix. + +This fix computes a peratom array with 3 columns, which can be accessed +by indices 1-3 using any command that uses per-atom values from a fix +as input. + +For the *integrated* style, the three columns are the nonaffine +displacements in the x, y, and z directions. For the *d2min* style, +the three columns are the calculated :math:`\sqrt{D^2_\mathrm{min}}`, the +volumetric strain, and the deviatoric strain. + +Restrictions +"""""""""""" + +This compute is part of the EXTRA-FIX package. It is only enabled if +LAMMPS was built with that package. See the +:doc:`Build package ` page for more info. + +Related commands +"""""""""""""""" + +none + +Default +""""""" + +none + +---------- + +.. _d2min-Falk: + +**(Falk)** Falk and Langer PRE, 57, 7192 (1998). diff --git a/doc/src/fix_rigid.rst b/doc/src/fix_rigid.rst index 2192f9ed1f..0277793d0f 100644 --- a/doc/src/fix_rigid.rst +++ b/doc/src/fix_rigid.rst @@ -80,7 +80,7 @@ Syntax groupID1, groupID2, ... = list of N group IDs * zero or more keyword/value pairs may be appended -* keyword = *langevin* or *reinit* or *temp* or *iso* or *aniso* or *x* or *y* or *z* or *couple* or *tparam* or *pchain* or *dilate* or *force* or *torque* or *infile* or *gravity* +* keyword = *langevin* or *reinit* or *temp* or *mol* or *iso* or *aniso* or *x* or *y* or *z* or *couple* or *tparam* or *pchain* or *dilate* or *force* or *torque* or *infile* or *gravity* .. parsed-literal:: @@ -92,6 +92,8 @@ Syntax *temp* values = Tstart Tstop Tdamp Tstart,Tstop = desired temperature at start/stop of run (temperature units) Tdamp = temperature damping parameter (time units) + *mol* value = template-ID + template-ID = ID of molecule template specified in a separate :doc:`molecule ` command *iso* or *aniso* values = Pstart Pstop Pdamp Pstart,Pstop = scalar external pressure at start/end of run (pressure units) Pdamp = pressure damping parameter (time units) diff --git a/doc/src/molecule.rst b/doc/src/molecule.rst index 480e175e7b..1de905886c 100644 --- a/doc/src/molecule.rst +++ b/doc/src/molecule.rst @@ -154,21 +154,25 @@ These are the recognized header keywords. Header lines can come in any order. The numeric value(s) are read from the beginning of the line. The keyword should appear at the end of the line. All these settings have default values, as explained below. A line need only -appear if the value(s) are different than the default. +appear if the value(s) are different than the default, except when +defining a *body* particle, which requires setting the number of +*atoms* to 1, and setting the *inertia* in a specific section (see below). * N *atoms* = # of atoms N in molecule, default = 0 * Nb *bonds* = # of bonds Nb in molecule, default = 0 * Na *angles* = # of angles Na in molecule, default = 0 * Nd *dihedrals* = # of dihedrals Nd in molecule, default = 0 * Ni *impropers* = # of impropers Ni in molecule, default = 0 -* Nf *fragments* = # of fragments in molecule, default = 0 +* Nf *fragments* = # of fragments Nf in molecule, default = 0 +* Ninteger Ndouble *body* = # of integer and floating-point values in body +particle, default = 0 * Mtotal *mass* = total mass of molecule * Xc Yc Zc *com* = coordinates of center-of-mass of molecule * Ixx Iyy Izz Ixy Ixz Iyz *inertia* = 6 components of inertia tensor of molecule For *mass*, *com*, and *inertia*, the default is for LAMMPS to calculate this quantity itself if needed, assuming the molecules -consists of a set of point particles or finite-size particles (with a +consist of a set of point particles or finite-size particles (with a non-zero diameter) that do not overlap. If finite-size particles in the molecule do overlap, LAMMPS will not account for the overlap effects when calculating any of these 3 quantities, so you should @@ -188,6 +192,7 @@ These are the allowed section keywords for the body of the file. * *Bonds, Angles, Dihedrals, Impropers* = molecular topology sections * *Special Bond Counts, Special Bonds* = special neighbor info * *Shake Flags, Shake Atoms, Shake Bond Types* = SHAKE info +* *Body Integers, Body Doubles* = body-property sections For the Types, Bonds, Angles, Dihedrals, and Impropers sections, each atom/bond/angle/etc type can be specified either as a number (numeric @@ -515,6 +520,67 @@ of SHAKE clusters. ---------- +*Body Integers* section: + +* one line +* line syntax: N E F +* N = number of sub-particles or number or vertices +* E,F = number of edges and faces + +This section is only needed when the molecule is a body particle. the other +Body section must also appear in the file. + +The total number of values that must appear is determined by the body style, and +must be equal to the Ninteger value given in the *body* header. + +For *nparticle* and *rounded/polygon*, only the number of sub-particles or +vertices N is required, and Ninteger should have a value of 1. + +For *rounded/polyhedron*, the number of edges E and faces F is required, and +Ninteger should have a value of 3. + +See the :doc:`Howto body ` page for a further description of +the file format. + +---------- + +*Body Doubles* section: + +* first line +* line syntax: Ixx Iyy Izz Ixy Ixz Iyz +* Ixx Iyy Izz Ixy Ixz Iyz = 6 components of inertia tensor of body particle +* one line per sub-particle or vertex +* line syntax: x y z +* x, y, z = coordinates of sub-particle or vertex +* one line per edge +* line syntax: N1 N2 +* N1, N2 = vertex indices +* one line per face +* line syntax: N1 N2 N3 N4 +* N1, N2, N3, N4 = vertex indices +* last line +* line syntax: diam +* diam = rounded diameter that surrounds each vertex + +This section is only needed when the molecule is a body particle. the other +Body section must also appear in the file. + +The total number of values that must appear is determined by the body style, and +must be equal to the Ndouble value given in the *body* header. The 6 moments of +inertia and the 3N coordinates of the sub-particles or vertices are required +for all body styles. + +For *rounded/polygon*, the E = 6 + 3*N + 1 edges are automatically determined +from the vertices. + +For *rounded/polyhedron*, the 2E vertex indices for the end points of the edges +and 4F vertex indices defining the faces are required. + +See the :doc:`Howto body ` page for a further description of +the file format. + +---------- + Restrictions """""""""""" diff --git a/doc/src/pair_pace.rst b/doc/src/pair_pace.rst index d815f663fe..001214370c 100644 --- a/doc/src/pair_pace.rst +++ b/doc/src/pair_pace.rst @@ -40,6 +40,9 @@ Examples pair_style pace product chunksize 2048 pair_coeff * * Cu-PBE-core-rep.ace Cu + pair_style pace + pair_coeff * * Cu.yaml Cu + pair_style pace/extrapolation pair_coeff * * Cu.yaml Cu.asi Cu @@ -64,7 +67,7 @@ specifies an ACE coefficient file followed by N additional arguments specifying the mapping of ACE elements to LAMMPS atom types, where N is the number of LAMMPS atom types: -* ACE coefficient file +* ACE coefficient file (.yaml or .yace/.ace format) * N element names = mapping of ACE elements to atom types Only a single pair_coeff command is used with the *pace* style which @@ -136,6 +139,22 @@ product B-basis evaluator is always used and only *linear* ASI is supported. See the :doc:`pair_coeff ` page for alternate ways to specify the path for the ACE coefficient file. +Core repulsion +""""""""""""""""""" +The ACE potential can be configured to initiate core-repulsion from an inner cutoff, +seamlessly transitioning from ACE to ZBL. The core repulsion factor can be accessed +as a per-atom quantity, as demonstrated in the example below: + +.. code-block:: LAMMPS + + pair_style pace + pair_coeff * * CuNi.yaml Cu Ni + + fix pace_corerep all pair 1 pace corerep 1 + +In this case, per-atom `f_pace_corerep` quantities represent the fraction of ZBL +core-repulsion for each atom. + Mixing, shift, table, tail correction, restart, rRESPA info """"""""""""""""""""""""""""""""""""""""""""""""""""""""""" diff --git a/doc/utils/sphinx-config/false_positives.txt b/doc/utils/sphinx-config/false_positives.txt index 072282df4d..63564fe2e3 100644 --- a/doc/utils/sphinx-config/false_positives.txt +++ b/doc/utils/sphinx-config/false_positives.txt @@ -1087,6 +1087,7 @@ facesets factorizable factorizations Fahrenberger +Falk Faken Farago Fasolino @@ -1835,6 +1836,7 @@ Lanczos Lande Landron Landsgesell +Langer langevin Langevin Langston @@ -2512,6 +2514,7 @@ noforce noguess Noid nolib +nonaffine nonequilibrium nongauss nonGaussian @@ -2584,6 +2587,7 @@ nthreads ntimestep Ntptask Ntriples +ntries ntris Ntype ntypes diff --git a/examples/PACKAGES/flow_gauss/in.GD b/examples/PACKAGES/flow_gauss/in.GD index bcff4d4c57..a22b440eb6 100644 --- a/examples/PACKAGES/flow_gauss/in.GD +++ b/examples/PACKAGES/flow_gauss/in.GD @@ -68,7 +68,7 @@ variable Lx1 equal round(${Lx}/${aWall})*${aWall} #create simulation box variable lx2 equal ${Lx1}/2 variable ly2 equal ${Ly1}/2 -region simbox block -${lx2} ${lx2} -${ly2} ${ly2} 0 0.1 units box +region simbox block -${lx2} ${lx2} -${ly2} ${ly2} -0.1 0.1 units box create_box 2 simbox ##################################################################### diff --git a/examples/PACKAGES/flow_gauss/log.6Dec23.GD.g++.1 b/examples/PACKAGES/flow_gauss/log.6Dec23.GD.g++.1 new file mode 100644 index 0000000000..566ef572bc --- /dev/null +++ b/examples/PACKAGES/flow_gauss/log.6Dec23.GD.g++.1 @@ -0,0 +1,941 @@ +LAMMPS (21 Nov 2023 - Development - patch_21Nov2023-132-g9edf553332) +OMP_NUM_THREADS environment is not set. Defaulting to 1 thread. (src/comm.cpp:98) + using 1 OpenMP thread(s) per MPI task +#LAMMPS input script +#in.GD +#see README for details + +############################################################################### +#initialize variables +clear +OMP_NUM_THREADS environment is not set. Defaulting to 1 thread. (src/comm.cpp:98) + using 1 OpenMP thread(s) per MPI task + +#frequency for outputting info (timesteps) +variable dump_rate equal 50 +variable thermo_rate equal 10 + +#equilibration time (timesteps) +variable equil equal 1000 + +#stabilization time (timesteps to reach steady-state) +variable stabil equal 1000 + +#data collection time (timesteps) +variable run equal 2000 + +#length of pipe +variable L equal 30 + +#width of pipe +variable d equal 20 + +#flux (mass/sigma*tau) +variable J equal 0.1 + +#simulation box dimensions +variable Lx equal 100 +variable Ly equal 40 + +#bulk fluid density +variable dens equal 0.8 + +#lattice spacing for wall atoms +variable aWall equal 1.0 #1.7472 + +#timestep +variable ts equal 0.001 + +#temperature +variable T equal 2.0 + +#thermostat damping constant +variable tdamp equal ${ts}*100 +variable tdamp equal 0.001*100 + +units lj +dimension 2 +atom_style atomic + + +############################################################################### +#create box + +#create lattice with the spacing aWall +variable rhoWall equal ${aWall}^(-2) +variable rhoWall equal 1^(-2) +lattice sq ${rhoWall} +lattice sq 1 +Lattice spacing in x,y,z = 1 1 1 + +#modify input dimensions to be multiples of aWall +variable L1 equal round($L/${aWall})*${aWall} +variable L1 equal round(30/${aWall})*${aWall} +variable L1 equal round(30/1)*${aWall} +variable L1 equal round(30/1)*1 +variable d1 equal round($d/${aWall})*${aWall} +variable d1 equal round(20/${aWall})*${aWall} +variable d1 equal round(20/1)*${aWall} +variable d1 equal round(20/1)*1 +variable Ly1 equal round(${Ly}/${aWall})*${aWall} +variable Ly1 equal round(40/${aWall})*${aWall} +variable Ly1 equal round(40/1)*${aWall} +variable Ly1 equal round(40/1)*1 +variable Lx1 equal round(${Lx}/${aWall})*${aWall} +variable Lx1 equal round(100/${aWall})*${aWall} +variable Lx1 equal round(100/1)*${aWall} +variable Lx1 equal round(100/1)*1 + +#create simulation box +variable lx2 equal ${Lx1}/2 +variable lx2 equal 100/2 +variable ly2 equal ${Ly1}/2 +variable ly2 equal 40/2 +region simbox block -${lx2} ${lx2} -${ly2} ${ly2} -0.1 0.1 units box +region simbox block -50 ${lx2} -${ly2} ${ly2} -0.1 0.1 units box +region simbox block -50 50 -${ly2} ${ly2} -0.1 0.1 units box +region simbox block -50 50 -20 ${ly2} -0.1 0.1 units box +region simbox block -50 50 -20 20 -0.1 0.1 units box +create_box 2 simbox +Created orthogonal box = (-50 -20 -0.1) to (50 20 0.1) + 1 by 1 by 1 MPI processor grid + +##################################################################### +#set up potential + +mass 1 1.0 #fluid atoms +mass 2 1.0 #wall atoms + +pair_style lj/cut 2.5 +pair_modify shift yes +pair_coeff 1 1 1.0 1.0 2.5 +pair_coeff 1 2 1.0 1.0 1.12246 +pair_coeff 2 2 0.0 0.0 + +neigh_modify exclude type 2 2 + +timestep ${ts} +timestep 0.001 + +##################################################################### +#create atoms + +#create wall atoms everywhere +create_atoms 2 box +Created 4000 atoms + using lattice units in orthogonal box = (-50 -20 -0.1) to (50 20 0.1) + create_atoms CPU = 0.002 seconds + +#define region which is "walled off" +variable dhalf equal ${d1}/2 +variable dhalf equal 20/2 +variable Lhalf equal ${L1}/2 +variable Lhalf equal 30/2 +region walltop block -${Lhalf} ${Lhalf} ${dhalf} EDGE -0.1 0.1 units box +region walltop block -15 ${Lhalf} ${dhalf} EDGE -0.1 0.1 units box +region walltop block -15 15 ${dhalf} EDGE -0.1 0.1 units box +region walltop block -15 15 10 EDGE -0.1 0.1 units box +region wallbot block -${Lhalf} ${Lhalf} EDGE -${dhalf} -0.1 0.1 units box +region wallbot block -15 ${Lhalf} EDGE -${dhalf} -0.1 0.1 units box +region wallbot block -15 15 EDGE -${dhalf} -0.1 0.1 units box +region wallbot block -15 15 EDGE -10 -0.1 0.1 units box +region outsidewall union 2 walltop wallbot side out + +#remove wall atoms outside wall region +group outside region outsidewall +3349 atoms in group outside +delete_atoms group outside +Deleted 3349 atoms, new total = 651 + +#remove wall atoms that aren't on edge of wall region +variable x1 equal ${Lhalf}-${aWall} +variable x1 equal 15-${aWall} +variable x1 equal 15-1 +variable y1 equal ${dhalf}+${aWall} +variable y1 equal 10+${aWall} +variable y1 equal 10+1 +region insideTop block -${x1} ${x1} ${y1} EDGE -0.1 0.1 units box +region insideTop block -14 ${x1} ${y1} EDGE -0.1 0.1 units box +region insideTop block -14 14 ${y1} EDGE -0.1 0.1 units box +region insideTop block -14 14 11 EDGE -0.1 0.1 units box +region insideBot block -${x1} ${x1} EDGE -${y1} -0.1 0.1 units box +region insideBot block -14 ${x1} EDGE -${y1} -0.1 0.1 units box +region insideBot block -14 14 EDGE -${y1} -0.1 0.1 units box +region insideBot block -14 14 EDGE -11 -0.1 0.1 units box +region insideWall union 2 insideTop insideBot +group insideWall region insideWall +551 atoms in group insideWall +delete_atoms group insideWall +Deleted 551 atoms, new total = 100 + +#define new lattice, to give correct fluid density +#y lattice const must be a multiple of aWall +variable atrue equal ${dens}^(-1/2) +variable atrue equal 0.8^(-1/2) +variable ay equal round(${atrue}/${aWall})*${aWall} +variable ay equal round(1.11803398874989/${aWall})*${aWall} +variable ay equal round(1.11803398874989/1)*${aWall} +variable ay equal round(1.11803398874989/1)*1 + +#choose x lattice const to give correct density +variable ax equal (${ay}*${dens})^(-1) +variable ax equal (1*${dens})^(-1) +variable ax equal (1*0.8)^(-1) + +#change Lx to be multiple of ax +variable Lx1 equal round(${Lx}/${ax})*${ax} +variable Lx1 equal round(100/${ax})*${ax} +variable Lx1 equal round(100/1.25)*${ax} +variable Lx1 equal round(100/1.25)*1.25 +variable lx2 equal ${Lx1}/2 +variable lx2 equal 100/2 +change_box all x final -${lx2} ${lx2} units box +change_box all x final -50 ${lx2} units box +change_box all x final -50 50 units box +Changing box ... + orthogonal box = (-50 -20 -0.1) to (50 20 0.1) + +#define new lattice +lattice custom ${dens} a1 ${ax} 0.0 0.0 a2 0.0 ${ay} 0.0 a3 0.0 0.0 1.0 basis 0.0 0.0 0.0 +lattice custom 0.8 a1 ${ax} 0.0 0.0 a2 0.0 ${ay} 0.0 a3 0.0 0.0 1.0 basis 0.0 0.0 0.0 +lattice custom 0.8 a1 1.25 0.0 0.0 a2 0.0 ${ay} 0.0 a3 0.0 0.0 1.0 basis 0.0 0.0 0.0 +lattice custom 0.8 a1 1.25 0.0 0.0 a2 0.0 1 0.0 a3 0.0 0.0 1.0 basis 0.0 0.0 0.0 +Lattice spacing in x,y,z = 1.25 1 1 + +#fill in rest of box with bulk particles +variable delta equal 0.001 +variable Ldelt equal ${Lhalf}+${delta} +variable Ldelt equal 15+${delta} +variable Ldelt equal 15+0.001 +variable dDelt equal ${dhalf}-${delta} +variable dDelt equal 10-${delta} +variable dDelt equal 10-0.001 +region left block EDGE -${Ldelt} EDGE EDGE -0.1 0.1 units box +region left block EDGE -15.001 EDGE EDGE -0.1 0.1 units box +region right block ${Ldelt} EDGE EDGE EDGE -0.1 0.1 units box +region right block 15.001 EDGE EDGE EDGE -0.1 0.1 units box +region pipe block -${Ldelt} ${Ldelt} -${dDelt} ${dDelt} -0.1 0.1 units box +region pipe block -15.001 ${Ldelt} -${dDelt} ${dDelt} -0.1 0.1 units box +region pipe block -15.001 15.001 -${dDelt} ${dDelt} -0.1 0.1 units box +region pipe block -15.001 15.001 -9.999 ${dDelt} -0.1 0.1 units box +region pipe block -15.001 15.001 -9.999 9.999 -0.1 0.1 units box + +region bulk union 3 left pipe right +create_atoms 1 region bulk +Created 2675 atoms + using lattice units in orthogonal box = (-50 -20 -0.1) to (50 20 0.1) + create_atoms CPU = 0.002 seconds + +group bulk type 1 +2675 atoms in group bulk +group wall type 2 +100 atoms in group wall + +#remove atoms that are too close to wall +delete_atoms overlap 0.9 bulk wall +System init for delete_atoms ... +Generated 0 of 1 mixed pair_coeff terms from geometric mixing rule +Neighbor list info ... + update: every = 1 steps, delay = 0 steps, check = yes + max neighbors/atom: 2000, page size: 100000 + master list distance cutoff = 2.8 + ghost atom cutoff = 2.8 + binsize = 1.4, bins = 72 29 1 + 2 neighbor lists, perpetual/occasional/extra = 1 1 0 + (1) command delete_atoms, occasional + attributes: full, newton on + pair build: full/bin/atomonly + stencil: full/bin/2d + bin: standard + (2) pair lj/cut, perpetual + attributes: half, newton on + pair build: half/bin/atomonly/newton + stencil: half/bin/2d + bin: standard +Deleted 0 atoms, new total = 2775 + +neighbor 0.3 bin +neigh_modify delay 0 every 1 check yes +neigh_modify exclude group wall wall + +velocity bulk create $T 78915 dist gaussian rot yes mom yes loop geom +velocity bulk create 2 78915 dist gaussian rot yes mom yes loop geom + +##################################################################### +#set up PUT +#see Evans and Morriss, Phys. Rev. Lett. 56(20) 1986, p. 2172 + +#average number of particles per box, Evans and Morriss used 2.0 +variable NperBox equal 8.0 + +#calculate box sizes +variable boxSide equal sqrt(${NperBox}/${dens}) +variable boxSide equal sqrt(8/${dens}) +variable boxSide equal sqrt(8/0.8) +variable nX equal round(lx/${boxSide}) +variable nX equal round(lx/3.16227766016838) +variable nY equal round(ly/${boxSide}) +variable nY equal round(ly/3.16227766016838) +variable dX equal lx/${nX} +variable dX equal lx/32 +variable dY equal ly/${nY} +variable dY equal ly/13 + +#temperature of fluid (excluding wall) +compute myT bulk temp + +#profile-unbiased temperature of fluid +compute myTp bulk temp/profile 1 1 0 xy ${nX} ${nY} +compute myTp bulk temp/profile 1 1 0 xy 32 ${nY} +compute myTp bulk temp/profile 1 1 0 xy 32 13 + +#thermo setup +thermo ${thermo_rate} +thermo 10 +thermo_style custom step c_myT c_myTp etotal press + +#dump initial configuration +# dump 55 all custom 1 all.init.lammpstrj id type x y z vx vy vz +# dump 56 wall custom 1 wall.init.lammpstrj id type x y z +# dump_modify 55 sort id +# dump_modify 56 sort id +run 0 +WARNING: No fixes with time integration, atoms won't move (src/verlet.cpp:60) +Generated 0 of 1 mixed pair_coeff terms from geometric mixing rule +Neighbor list info ... + update: every = 1 steps, delay = 0 steps, check = yes + max neighbors/atom: 2000, page size: 100000 + master list distance cutoff = 2.8 + ghost atom cutoff = 2.8 + binsize = 1.4, bins = 72 29 1 + 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/2d + bin: standard +Per MPI rank memory allocation (min/avg/max) = 3.104 | 3.104 | 3.104 Mbytes + Step c_myT c_myTp TotEng Press + 0 2 2.054601 0.77892922 7.3417096 +Loop time of 6.85e-07 on 1 procs for 0 steps with 2775 atoms + +146.0% CPU use with 1 MPI tasks x 1 OpenMP threads + +MPI task timing breakdown: +Section | min time | avg time | max time |%varavg| %total +--------------------------------------------------------------- +Pair | 0 | 0 | 0 | 0.0 | 0.00 +Neigh | 0 | 0 | 0 | 0.0 | 0.00 +Comm | 0 | 0 | 0 | 0.0 | 0.00 +Output | 0 | 0 | 0 | 0.0 | 0.00 +Modify | 0 | 0 | 0 | 0.0 | 0.00 +Other | | 6.85e-07 | | |100.00 + +Nlocal: 2775 ave 2775 max 2775 min +Histogram: 1 0 0 0 0 0 0 0 0 0 +Nghost: 510 ave 510 max 510 min +Histogram: 1 0 0 0 0 0 0 0 0 0 +Neighs: 26406 ave 26406 max 26406 min +Histogram: 1 0 0 0 0 0 0 0 0 0 + +Total # of neighbors = 26406 +Ave neighs/atom = 9.5156757 +Neighbor list builds = 0 +Dangerous builds = 0 +# undump 55 +# undump 56 + +##################################################################### +#equilibrate without GD + +fix nvt bulk nvt temp $T $T ${tdamp} +fix nvt bulk nvt temp 2 $T ${tdamp} +fix nvt bulk nvt temp 2 2 ${tdamp} +fix nvt bulk nvt temp 2 2 0.1 +fix_modify nvt temp myTp +WARNING: Temperature for fix modify is not for group all (src/fix_nh.cpp:1391) +fix 2 bulk enforce2d + +run ${equil} +run 1000 +Generated 0 of 1 mixed pair_coeff terms from geometric mixing rule +Per MPI rank memory allocation (min/avg/max) = 3.166 | 3.166 | 3.166 Mbytes + Step c_myT c_myTp TotEng Press + 0 2 2.054601 0.77892922 7.3417096 + 10 1.9173668 1.9381538 0.77877698 7.6702283 + 20 1.7033651 1.6967466 0.7798044 8.5615039 + 30 1.5026644 1.4718046 0.78461914 9.4308883 + 40 1.4881235 1.4586031 0.79494919 9.6135307 + 50 1.6193439 1.6144665 0.81119835 9.2594114 + 60 1.7405127 1.7576881 0.82966956 8.9525458 + 70 1.7758506 1.7999706 0.84538866 8.9719793 + 80 1.7574736 1.7806782 0.85780732 9.1938511 + 90 1.7492232 1.7720284 0.86895259 9.3714617 + 100 1.7800292 1.807315 0.88044504 9.3874107 + 110 1.8442295 1.878681 0.89278276 9.2585436 + 120 1.9193695 1.9667163 0.90556381 9.0683654 + 130 1.9885753 2.0478097 0.91782871 8.8815507 + 140 2.04662 2.1105827 0.92850319 8.718882 + 150 2.0957046 2.1672706 0.93677238 8.5718869 + 160 2.144595 2.2210801 0.94188484 8.4089161 + 170 2.1802133 2.2626399 0.9429713 8.2775682 + 180 2.1868284 2.2696504 0.93931537 8.2321283 + 190 2.1838369 2.2706873 0.93069783 8.1970105 + 200 2.1943436 2.2865542 0.91717737 8.0854148 + 210 2.2029439 2.2912731 0.89906796 7.9589187 + 220 2.1891494 2.2768232 0.87764254 7.9016509 + 230 2.1677848 2.2493747 0.85497463 7.8690125 + 240 2.156695 2.2377486 0.83255207 7.8020978 + 250 2.142758 2.2237662 0.81090722 7.7510242 + 260 2.1177881 2.1967699 0.79016944 7.7477503 + 270 2.0862408 2.1669583 0.77040874 7.7740216 + 280 2.0676515 2.1446262 0.75157955 7.7544068 + 290 2.0645498 2.1425534 0.73343008 7.6746729 + 300 2.0563664 2.1358776 0.71562279 7.6114783 + 310 2.0390115 2.1198472 0.69809211 7.581719 + 320 2.0209035 2.1063385 0.68093855 7.5540946 + 330 2.012488 2.1037583 0.66418283 7.4896097 + 340 2.0166095 2.1094212 0.64762479 7.3779677 + 350 2.0172861 2.1072653 0.63109595 7.2807114 + 360 2.0065768 2.0803788 0.6147802 7.2283814 + 370 1.9970858 2.0639903 0.59905362 7.1747592 + 380 1.9925189 2.056563 0.58395055 7.103506 + 390 1.9935388 2.0546596 0.56945318 7.010305 + 400 2.0020199 2.0632095 0.55532013 6.8883647 + 410 2.009157 2.0732883 0.54128082 6.771521 + 420 2.0081687 2.0785184 0.52711525 6.6868076 + 430 1.9990498 2.0705469 0.51283203 6.6343482 + 440 1.9891528 2.0586814 0.4986104 6.5888679 + 450 1.9829175 2.0465778 0.4846738 6.5332233 + 460 1.9745599 2.031067 0.4711878 6.4903915 + 470 1.9581101 2.006674 0.45837961 6.4836654 + 480 1.9367964 1.9732882 0.44656667 6.501731 + 490 1.9258333 1.9561395 0.43605676 6.4879447 + 500 1.9287 1.9571319 0.42678362 6.4296036 + 510 1.9274696 1.9569118 0.41856553 6.3949919 + 520 1.9100149 1.9392424 0.41134511 6.4307452 + 530 1.8827127 1.9059412 0.40536565 6.5126603 + 540 1.8660696 1.8912024 0.40096324 6.5610607 + 550 1.8701883 1.9043254 0.3982457 6.536251 + 560 1.8842923 1.9289528 0.39698123 6.4785367 + 570 1.8906147 1.9462124 0.39684504 6.4547374 + 580 1.8895472 1.9472747 0.39763233 6.4630103 + 590 1.895375 1.9551336 0.39926725 6.449517 + 600 1.9115711 1.9737109 0.40163655 6.3995241 + 610 1.92823 1.9851787 0.404506 6.3499339 + 620 1.9360678 1.9889572 0.40767569 6.3367514 + 630 1.9346853 1.9836719 0.41105958 6.3637995 + 640 1.9266095 1.9757908 0.41472954 6.4212842 + 650 1.9213863 1.9719496 0.41879537 6.4707692 + 660 1.922962 1.9702923 0.42332926 6.4949933 + 670 1.9238956 1.9707534 0.42836303 6.5212631 + 680 1.9212675 1.9740379 0.43388709 6.5608915 + 690 1.9210314 1.976311 0.43982007 6.5904702 + 700 1.928081 1.9868449 0.44610463 6.5915021 + 710 1.9428895 2.0044235 0.45257857 6.5616141 + 720 1.9554783 2.0176139 0.45898384 6.5367529 + 730 1.969838 2.0327907 0.46505662 6.5017635 + 740 1.9840204 2.0467126 0.47058703 6.4649226 + 750 1.9946633 2.0526929 0.47535832 6.4399342 + 760 2.0018048 2.0535606 0.47924291 6.4280737 + 770 1.9991703 2.0483426 0.48222842 6.4537535 + 780 1.9850797 2.0312444 0.48443072 6.5234271 + 790 1.9691589 2.0154006 0.4861158 6.5995894 + 800 1.9612641 2.0031407 0.48754831 6.6430968 + 810 1.9637155 2.0074142 0.48891261 6.6444644 + 820 1.9691691 2.0110229 0.49018604 6.6304512 + 830 1.9763962 2.0190998 0.49130448 6.6060594 + 840 1.9908278 2.0352615 0.49213189 6.5510683 + 850 2.0105715 2.0558403 0.49238435 6.4743276 + 860 2.0227982 2.0645732 0.49173076 6.4260863 + 870 2.015555 2.064081 0.48998228 6.4528588 + 880 1.9889672 2.0320831 0.48722022 6.5532269 + 890 1.9632172 2.0025881 0.48392295 6.6494723 + 900 1.9527429 1.9887196 0.48054642 6.6846937 + 910 1.9567815 1.9953408 0.47726539 6.6606541 + 920 1.9666996 2.0084955 0.47397593 6.6100666 + 930 1.9702885 2.014774 0.47048741 6.5805871 + 940 1.9661802 2.0116846 0.46671831 6.579539 + 950 1.9576953 1.9960728 0.46273983 6.5967841 + 960 1.9428073 1.9802284 0.45879028 6.6395002 + 970 1.9256011 1.9584581 0.45515059 6.6916425 + 980 1.913512 1.9478848 0.45214528 6.7233279 + 990 1.9174938 1.9449699 0.44994026 6.6943867 + 1000 1.9365527 1.9663901 0.44852349 6.6101761 +Loop time of 0.324261 on 1 procs for 1000 steps with 2775 atoms + +Performance: 266452.077 tau/day, 3083.936 timesteps/s, 8.558 Matom-step/s +99.2% CPU use with 1 MPI tasks x 1 OpenMP threads + +MPI task timing breakdown: +Section | min time | avg time | max time |%varavg| %total +--------------------------------------------------------------- +Pair | 0.19361 | 0.19361 | 0.19361 | 0.0 | 59.71 +Neigh | 0.025544 | 0.025544 | 0.025544 | 0.0 | 7.88 +Comm | 0.0023292 | 0.0023292 | 0.0023292 | 0.0 | 0.72 +Output | 0.0046269 | 0.0046269 | 0.0046269 | 0.0 | 1.43 +Modify | 0.092779 | 0.092779 | 0.092779 | 0.0 | 28.61 +Other | | 0.005374 | | | 1.66 + +Nlocal: 2775 ave 2775 max 2775 min +Histogram: 1 0 0 0 0 0 0 0 0 0 +Nghost: 527 ave 527 max 527 min +Histogram: 1 0 0 0 0 0 0 0 0 0 +Neighs: 24332 ave 24332 max 24332 min +Histogram: 1 0 0 0 0 0 0 0 0 0 + +Total # of neighbors = 24332 +Ave neighs/atom = 8.7682883 +Neighbor list builds = 38 +Dangerous builds = 0 + +##################################################################### +#initialize the COM velocity and run to achieve steady-state + +#calculate velocity to add: V=J/rho_total +variable Vadd equal $J*lx*ly/count(bulk) +variable Vadd equal 0.1*lx*ly/count(bulk) + +#first remove any COM velocity, then add back the streaming velocity +velocity bulk zero linear +velocity bulk set ${Vadd} 0.0 0.0 units box sum yes mom no +velocity bulk set 0.149532710280374 0.0 0.0 units box sum yes mom no + +fix GD bulk flow/gauss 1 0 0 #energy yes +#fix_modify GD energy yes + +run ${stabil} +run 1000 + +CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE + +Your simulation uses code contributions which should be cited: + +- Gaussian dynamics package: doi:10.1021/acs.jpcb.6b09387 + +@Article{strong_water_2017, +title = {The Dynamics of Water in Porous Two-Dimensional Crystals}, +volume = {121}, +number = {1}, +url = {https://doi.org/10.1021/acs.jpcb.6b09387}, +doi = {10.1021/acs.jpcb.6b09387}, +urldate = {2016-12-07}, +journal = {J.~Phys.\ Chem.~B}, +author = {Strong, Steven E. and Eaves, Joel D.}, +year = {2017}, +pages = {189--207} +} + +CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE + +Generated 0 of 1 mixed pair_coeff terms from geometric mixing rule +Per MPI rank memory allocation (min/avg/max) = 3.166 | 3.166 | 3.166 Mbytes + Step c_myT c_myTp TotEng Press + 1000 1.9477212 1.9663901 0.45928547 6.6176422 + 1010 1.9617328 1.9828061 0.45840963 6.555968 + 1020 1.9570976 1.9825696 0.45782895 6.5690613 + 1030 1.9356292 1.9690101 0.45753984 6.6493822 + 1040 1.9174914 1.9448868 0.4577768 6.7171474 + 1050 1.9202482 1.9432766 0.4588733 6.7039634 + 1060 1.9419998 1.9718217 0.46086407 6.617366 + 1070 1.9666048 1.996346 0.46339522 6.5207175 + 1080 1.9775489 2.0078489 0.46608862 6.4794239 + 1090 1.9725172 2.0005028 0.46876174 6.5044299 + 1100 1.9659582 1.9931537 0.47147394 6.5409107 + 1110 1.9670607 1.9965504 0.47432892 6.5527414 + 1120 1.9716302 1.9984924 0.47732198 6.5530022 + 1130 1.9752703 2.0057031 0.48043914 6.5579379 + 1140 1.976368 2.0061152 0.48358744 6.5719123 + 1150 1.9748014 2.0056689 0.48673155 6.5957896 + 1160 1.9729115 2.0036854 0.48986563 6.6200102 + 1170 1.9702742 2.0016461 0.49302426 6.6455948 + 1180 1.9680418 1.9978705 0.49625385 6.6697165 + 1190 1.9640159 1.9937501 0.49962311 6.7004634 + 1200 1.9616719 1.9932085 0.50320747 6.7253219 + 1210 1.9658831 1.9985624 0.50702861 6.7242078 + 1220 1.9790884 2.0132679 0.51100573 6.688483 + 1230 1.9946749 2.0324782 0.51491484 6.6422423 + 1240 2.0039182 2.0484588 0.5184382 6.6190292 + 1250 2.0033685 2.0545791 0.52130299 6.6322608 + 1260 1.9991533 2.0533011 0.52339221 6.6590872 + 1270 1.9969511 2.0571182 0.5246505 6.6789676 + 1280 1.9911353 2.0488281 0.52501304 6.7125634 + 1290 1.9712819 2.0209437 0.52460315 6.7967237 + 1300 1.9486195 1.9967749 0.5238106 6.886265 + 1310 1.951612 2.0051749 0.52294383 6.8723332 + 1320 1.9800953 2.0397207 0.52186525 6.7537937 + 1330 2.0084961 2.0723584 0.52001894 6.6279995 + 1340 2.021654 2.085105 0.51675149 6.554461 + 1350 2.0193685 2.0672662 0.5117514 6.5349176 + 1360 2.0084017 2.0471065 0.50518646 6.5453141 + 1370 1.994978 2.030683 0.49737164 6.5627932 + 1380 1.9781978 2.0044236 0.48871071 6.5903683 + 1390 1.9572368 1.9833426 0.47978207 6.6326472 + 1400 1.9400481 1.956474 0.47117436 6.6600696 + 1410 1.9380218 1.9552501 0.46336325 6.6314231 + 1420 1.9494747 1.9681145 0.45642218 6.5527615 + 1430 1.9610978 1.9824506 0.4501938 6.4763851 + 1440 1.9639503 1.9890985 0.44452289 6.4375535 + 1450 1.9560428 1.9821594 0.43936988 6.4453654 + 1460 1.9399344 1.9627639 0.43486138 6.488055 + 1470 1.9247229 1.9440629 0.43123378 6.5292381 + 1480 1.9213375 1.9369273 0.42866841 6.5271097 + 1490 1.9265729 1.9383637 0.42719968 6.4940959 + 1500 1.930987 1.9416689 0.4267225 6.4673585 + 1510 1.9303444 1.9418498 0.42714462 6.4648027 + 1520 1.9258423 1.940384 0.42844066 6.4834098 + 1530 1.9131202 1.9296653 0.4306338 6.5390881 + 1540 1.8990016 1.9101025 0.43386405 6.6052091 + 1550 1.9012878 1.9120047 0.43834036 6.6147792 + 1560 1.9153287 1.9388751 0.44404054 6.5851781 + 1570 1.9266928 1.9596147 0.45057056 6.5705776 + 1580 1.9358289 1.9745564 0.45744022 6.5674622 + 1590 1.9415248 1.9818707 0.46425451 6.5778534 + 1600 1.9466876 1.98498 0.47075833 6.5878483 + 1610 1.9557175 1.9930268 0.47674103 6.5777205 + 1620 1.9712902 2.0112337 0.48200984 6.5367922 + 1630 1.9900646 2.0303946 0.48631888 6.4790095 + 1640 1.9960901 2.039173 0.48947508 6.4661574 + 1650 1.9879046 2.0329046 0.49151173 6.504063 + 1660 1.9832967 2.0325843 0.49266284 6.5255647 + 1670 1.9875656 2.034783 0.49313513 6.5093662 + 1680 1.9967654 2.0492931 0.49299896 6.4699787 + 1690 2.0025957 2.0532539 0.49216931 6.4389613 + 1700 2.0022202 2.0424508 0.49070612 6.4276702 + 1710 2.0083188 2.0437945 0.48879489 6.3909243 + 1720 2.0178792 2.0439212 0.48646135 6.3411063 + 1730 2.0210944 2.0444299 0.48367905 6.3141106 + 1740 2.0170566 2.0337564 0.48044951 6.3158785 + 1750 2.0099049 2.0231598 0.47693196 6.3313851 + 1760 1.9990395 2.0132651 0.47329842 6.3631889 + 1770 1.9823237 1.9969291 0.46970233 6.4208124 + 1780 1.9640169 1.9798655 0.4663519 6.4879798 + 1790 1.9457657 1.9626633 0.46348315 6.557165 + 1800 1.9253222 1.9443136 0.46134123 6.6365286 + 1810 1.9123385 1.9339816 0.46011796 6.6879846 + 1820 1.9098744 1.9287702 0.45993599 6.7001355 + 1830 1.9096278 1.9220243 0.460898 6.7020982 + 1840 1.9223081 1.9378963 0.46303724 6.6558132 + 1850 1.9481113 1.9718786 0.46616351 6.5618175 + 1860 1.9704143 1.9931969 0.46987208 6.484088 + 1870 1.9864974 2.017655 0.47377416 6.4360445 + 1880 1.993165 2.0276398 0.47750238 6.4296162 + 1890 1.9852177 2.0249022 0.48088382 6.4843765 + 1900 1.9692398 2.0101062 0.4839255 6.5735477 + 1910 1.9516968 1.9893586 0.48689095 6.6692995 + 1920 1.9380452 1.9750949 0.49014596 6.7488323 + 1930 1.9323223 1.9719977 0.49399992 6.7947629 + 1940 1.9402144 1.9786701 0.49859677 6.7846787 + 1950 1.9589972 1.9956447 0.50392573 6.7291499 + 1960 1.979631 2.0201087 0.50984934 6.6648708 + 1970 2.0002749 2.0392081 0.51605302 6.6026647 + 1980 2.0143746 2.0524405 0.52221277 6.5687042 + 1990 2.0166553 2.0466885 0.5281276 6.5835144 + 2000 2.0130617 2.0424179 0.53381506 6.6234083 +Loop time of 0.33442 on 1 procs for 1000 steps with 2775 atoms + +Performance: 258357.633 tau/day, 2990.250 timesteps/s, 8.298 Matom-step/s +99.5% CPU use with 1 MPI tasks x 1 OpenMP threads + +MPI task timing breakdown: +Section | min time | avg time | max time |%varavg| %total +--------------------------------------------------------------- +Pair | 0.19616 | 0.19616 | 0.19616 | 0.0 | 58.66 +Neigh | 0.023799 | 0.023799 | 0.023799 | 0.0 | 7.12 +Comm | 0.0022819 | 0.0022819 | 0.0022819 | 0.0 | 0.68 +Output | 0.0046967 | 0.0046967 | 0.0046967 | 0.0 | 1.40 +Modify | 0.10212 | 0.10212 | 0.10212 | 0.0 | 30.54 +Other | | 0.005366 | | | 1.60 + +Nlocal: 2775 ave 2775 max 2775 min +Histogram: 1 0 0 0 0 0 0 0 0 0 +Nghost: 530 ave 530 max 530 min +Histogram: 1 0 0 0 0 0 0 0 0 0 +Neighs: 24370 ave 24370 max 24370 min +Histogram: 1 0 0 0 0 0 0 0 0 0 + +Total # of neighbors = 24370 +Ave neighs/atom = 8.781982 +Neighbor list builds = 35 +Dangerous builds = 0 + +##################################################################### +#collect data + +#print the applied force and total flux to ensure conservation of Jx +variable Fapp equal f_GD[1] +compute vxBulk bulk reduce sum vx +compute vyBulk bulk reduce sum vy +variable invVol equal 1.0/(lx*ly) +variable jx equal c_vxBulk*${invVol} +variable jx equal c_vxBulk*0.00025 +variable jy equal c_vyBulk*${invVol} +variable jy equal c_vyBulk*0.00025 +variable curr_step equal step +variable p_Fapp format Fapp %.3f +variable p_jx format jx %.5g +variable p_jy format jy %.5g +fix print_vCOM all print ${dump_rate} "${curr_step} ${p_Fapp} ${p_jx} ${p_jy}" file GD.out screen no title "timestep Fapp Jx Jy" +fix print_vCOM all print 50 "${curr_step} ${p_Fapp} ${p_jx} ${p_jy}" file GD.out screen no title "timestep Fapp Jx Jy" + +#compute IK1 pressure profile +#see Todd, Evans, and Davis, Phys. Rev. E 52(2) 1995, p. 1627 +#use profile-unbiased temperature to remove the streaming velocity +#from the kinetic part of the pressure +compute spa bulk stress/atom myTp + +#for the pressure profile, use the same grid as the PUT +compute chunkX bulk chunk/atom bin/1d x lower ${dX} units box +compute chunkX bulk chunk/atom bin/1d x lower 3.125 units box + +#output pressure profile and other profiles +#the pressure profile is (-1/2V)*(c_spa[1] + c_spa[2]), where +#V is the volume of a slice +fix profiles bulk ave/chunk 1 1 ${dump_rate} chunkX vx density/mass c_spa[1] c_spa[2] file x_profiles ave running overwrite +fix profiles bulk ave/chunk 1 1 50 chunkX vx density/mass c_spa[1] c_spa[2] file x_profiles ave running overwrite + +#compute velocity profile across the pipe with a finer grid +variable dYnew equal ${dY}/10 +variable dYnew equal 3.07692307692308/10 +compute chunkY bulk chunk/atom bin/1d y center ${dYnew} units box region pipe +compute chunkY bulk chunk/atom bin/1d y center 0.307692307692308 units box region pipe +fix velYprof bulk ave/chunk 1 1 ${dump_rate} chunkY vx file Vy_profile ave running overwrite +fix velYprof bulk ave/chunk 1 1 50 chunkY vx file Vy_profile ave running overwrite + +#full trajectory +# dump 7 bulk custom ${dump_rate} bulk.lammpstrj id type x y z +# dump_modify 7 sort id + +run ${run} +run 2000 +Generated 0 of 1 mixed pair_coeff terms from geometric mixing rule +Per MPI rank memory allocation (min/avg/max) = 5.175 | 5.175 | 5.175 Mbytes + Step c_myT c_myTp TotEng Press + 2000 2.0130617 2.0424179 0.53381506 6.6234083 + 2010 2.011712 2.0399428 0.53937165 6.6546944 + 2020 2.0177252 2.0516588 0.54483848 6.6575988 + 2030 2.0192267 2.054258 0.55012466 6.6761208 + 2040 2.0155308 2.0513866 0.55518707 6.7132509 + 2050 2.016831 2.0539288 0.56007247 6.7306192 + 2060 2.0213378 2.0690043 0.56479732 6.7330132 + 2070 2.0292987 2.0799825 0.56913353 6.7186216 + 2080 2.0342188 2.0900923 0.57283821 6.7098434 + 2090 2.0376411 2.096351 0.57566175 6.6998818 + 2100 2.053128 2.1238481 0.57727694 6.637431 + 2110 2.0783941 2.1609599 0.5768993 6.5304031 + 2120 2.0887269 2.1760645 0.57341638 6.4706853 + 2130 2.06944 2.1522354 0.5659988 6.5099284 + 2140 2.0380605 2.115767 0.55466476 6.5802578 + 2150 2.0195872 2.0868424 0.54025148 6.5885111 + 2160 2.0061251 2.069266 0.52417244 6.5682875 + 2170 1.992682 2.0526743 0.50812177 6.5470052 + 2180 1.9816004 2.0352692 0.49354583 6.5244099 + 2190 1.9688265 2.0226679 0.4811848 6.5185172 + 2200 1.9574266 2.000155 0.47107703 6.5176047 + 2210 1.9502736 1.9925522 0.46298224 6.5078398 + 2220 1.9475332 1.9936032 0.45641728 6.4850252 + 2230 1.9545128 2.0045053 0.45087489 6.4291405 + 2240 1.9627871 2.0112148 0.44588526 6.3715676 + 2250 1.9617694 2.0073769 0.44121477 6.3541518 + 2260 1.9579423 2.0079137 0.43675541 6.3542735 + 2270 1.9475845 1.998983 0.43243494 6.3854071 + 2280 1.9253275 1.9715083 0.42839782 6.464845 + 2290 1.8996763 1.9456257 0.42496367 6.5591177 + 2300 1.8823546 1.9240543 0.42247729 6.6211062 + 2310 1.8844318 1.9216768 0.42116372 6.6085376 + 2320 1.8965287 1.933936 0.42103218 6.5584198 + 2330 1.902103 1.9433708 0.421956 6.5350698 + 2340 1.9061826 1.950462 0.42378825 6.5228738 + 2350 1.9180306 1.961141 0.42644522 6.489172 + 2360 1.9296124 1.9748542 0.42981448 6.4628168 + 2370 1.9328566 1.9718181 0.43373762 6.4721746 + 2380 1.9360042 1.9769998 0.43819906 6.4840942 + 2390 1.9387073 1.9778749 0.44317927 6.49778 + 2400 1.9445619 1.9882647 0.4486142 6.4971899 + 2410 1.9553344 1.9997412 0.45435544 6.4749774 + 2420 1.9710783 2.0211926 0.46019236 6.4320181 + 2430 1.9903873 2.046553 0.46575694 6.3751343 + 2440 2.0041158 2.0721071 0.47060398 6.3415121 + 2450 2.0020392 2.0728953 0.47431806 6.3708096 + 2460 1.9839851 2.0568906 0.47681718 6.465129 + 2470 1.9566365 2.0258852 0.47838596 6.5966256 + 2480 1.929674 2.0032606 0.47952215 6.7260074 + 2490 1.9153613 1.990031 0.48061628 6.8035919 + 2500 1.9188373 1.9920514 0.4819225 6.8075788 + 2510 1.9371656 2.0138698 0.48343533 6.7492701 + 2520 1.9566481 2.0340995 0.48485699 6.6821181 + 2530 1.9636141 2.0389496 0.48583392 6.6581326 + 2540 1.9585172 2.0207113 0.48622314 6.6762792 + 2550 1.9516934 2.0024186 0.48621721 6.6980104 + 2560 1.9509543 1.9960852 0.48612286 6.6946311 + 2570 1.9601672 2.0072552 0.48602872 6.6528934 + 2580 1.973804 2.0230879 0.48576601 6.5942862 + 2590 1.9788378 2.034436 0.48505027 6.5689819 + 2600 1.9716493 2.0208578 0.48368043 6.5897554 + 2610 1.9618006 2.007098 0.48174365 6.6188626 + 2620 1.9631458 2.0075461 0.4793429 6.6026194 + 2630 1.9706918 2.0174955 0.47638698 6.5591053 + 2640 1.9759585 2.0213828 0.47264742 6.5198595 + 2650 1.9761708 2.0225139 0.46794373 6.4977306 + 2660 1.9611574 2.0083871 0.46221598 6.5299021 + 2670 1.9342882 1.9720247 0.45576624 6.6034695 + 2680 1.9142009 1.9520382 0.44913109 6.6474082 + 2690 1.9052096 1.9428107 0.4426988 6.645123 + 2700 1.902446 1.9459937 0.43672046 6.6152926 + 2710 1.9099036 1.9594727 0.43120889 6.5473804 + 2720 1.9180788 1.9767479 0.42599739 6.4792536 + 2730 1.9142892 1.9798275 0.42092791 6.4604982 + 2740 1.9019844 1.9674244 0.41601841 6.4795855 + 2750 1.8895632 1.958412 0.41144638 6.5037424 + 2760 1.8824401 1.9494985 0.40739848 6.5113925 + 2770 1.8852759 1.9525073 0.40398809 6.484535 + 2780 1.8998168 1.9664907 0.40114076 6.4159782 + 2790 1.9153937 1.9810349 0.39863439 6.346934 + 2800 1.9162707 1.9824285 0.39627973 6.3364828 + 2810 1.9087999 1.9666258 0.39408314 6.360755 + 2820 1.9073152 1.956153 0.39226387 6.3655719 + 2830 1.9091743 1.9493705 0.39098546 6.3595054 + 2840 1.9042021 1.9424118 0.39036698 6.381752 + 2850 1.8901401 1.9353495 0.39057524 6.4417859 + 2860 1.872943 1.915215 0.39190057 6.5158585 + 2870 1.8732626 1.9181551 0.39474702 6.5269257 + 2880 1.8931021 1.9396049 0.39938934 6.467715 + 2890 1.9217069 1.9733171 0.40581935 6.3811936 + 2900 1.9452213 1.9949806 0.41374968 6.3217226 + 2910 1.9591065 2.0105363 0.42280483 6.3087055 + 2920 1.9649158 2.0234068 0.43256139 6.3353204 + 2930 1.9647653 2.0265233 0.4425691 6.3902862 + 2940 1.9623876 2.0281154 0.45237409 6.4560778 + 2950 1.9591057 2.0276078 0.46164197 6.5239614 + 2960 1.9556907 2.0254377 0.47016674 6.5883236 + 2970 1.9524475 2.0203546 0.47782337 6.6457078 + 2980 1.9556442 2.0212175 0.48459527 6.6731473 + 2990 1.9663638 2.0285202 0.49047217 6.667322 + 3000 1.976263 2.0326354 0.49540098 6.6601492 + 3010 1.9734917 2.0251301 0.49938916 6.6970878 + 3020 1.955368 1.9974693 0.50265656 6.7865104 + 3030 1.9476644 1.9780945 0.50564273 6.8327176 + 3040 1.9584769 1.9887952 0.50867872 6.8046262 + 3050 1.9705616 2.0030557 0.51168699 6.7669575 + 3060 1.9766986 2.0112576 0.51444822 6.74919 + 3070 1.9766671 2.0076853 0.51685838 6.7523339 + 3080 1.9763383 2.0045916 0.51896849 6.7532253 + 3090 1.9855877 2.0260371 0.52081442 6.7160131 + 3100 2.0011042 2.042205 0.52215192 6.653598 + 3110 2.0039819 2.0511266 0.52275172 6.6355885 + 3120 1.9958773 2.0457899 0.52253307 6.6565817 + 3130 1.9933925 2.04521 0.52158082 6.6543706 + 3140 1.9936643 2.0477262 0.51996279 6.639564 + 3150 1.9921223 2.0455965 0.51768794 6.6291901 + 3160 1.9914788 2.0365842 0.51483187 6.6154874 + 3170 1.9922866 2.0422451 0.51144092 6.5976334 + 3180 1.9872806 2.0376593 0.50747923 6.6043774 + 3190 1.9708577 2.0198422 0.50308657 6.6551127 + 3200 1.9534272 1.9982319 0.49857904 6.7093718 + 3210 1.9423425 1.9876311 0.49429833 6.7370529 + 3220 1.941974 1.984738 0.49043179 6.7218879 + 3230 1.9456357 1.9916666 0.48697785 6.6917144 + 3240 1.9392412 1.9874858 0.48388805 6.7004046 + 3250 1.9312152 1.9814714 0.4812083 6.7175714 + 3260 1.9364393 1.9840125 0.47897357 6.6870787 + 3270 1.9490184 1.9871802 0.47715672 6.6308261 + 3280 1.9578901 1.9917218 0.47568803 6.589659 + 3290 1.9598612 1.9918098 0.47449561 6.5756965 + 3300 1.9538424 1.9845316 0.47357576 6.5931068 + 3310 1.944957 1.9676243 0.47302774 6.6211221 + 3320 1.9479975 1.9720828 0.47296613 6.6058089 + 3330 1.9569283 1.98719 0.47330356 6.5698601 + 3340 1.9558114 1.9861834 0.47383928 6.5729191 + 3350 1.9461606 1.9777192 0.47452365 6.6090135 + 3360 1.942095 1.9776297 0.47540879 6.6255417 + 3370 1.9482423 1.981145 0.47643851 6.6032207 + 3380 1.9564098 1.992645 0.47752314 6.5736007 + 3390 1.9607986 2.0006048 0.47852085 6.5587348 + 3400 1.9595637 2.0047228 0.47933656 6.5656692 + 3410 1.9628181 2.013785 0.47991082 6.5570579 + 3420 1.9698466 2.0200788 0.48018617 6.536373 + 3430 1.969877 2.0210764 0.48013786 6.543084 + 3440 1.96327 2.0103631 0.47979187 6.5761448 + 3450 1.9566516 1.9996494 0.47933398 6.6098616 + 3460 1.9511915 1.9976175 0.47891646 6.6401481 + 3470 1.9410601 1.9950284 0.47859124 6.6862584 + 3480 1.9307395 1.98193 0.47840998 6.7307929 + 3490 1.9206678 1.9678856 0.47853003 6.7702613 + 3500 1.9139405 1.955324 0.47914241 6.7934071 + 3510 1.9206383 1.957176 0.48041531 6.763312 + 3520 1.9449301 1.9816996 0.4823109 6.6651453 + 3530 1.9752924 2.0115126 0.48452681 6.5438659 + 3540 1.9951599 2.037759 0.48660439 6.463461 + 3550 2.00071 2.0413872 0.48813252 6.4405933 + 3560 1.9939017 2.0277566 0.48901382 6.4684771 + 3570 1.9766844 2.0031366 0.48946452 6.5392906 + 3580 1.9600495 1.9790718 0.48988281 6.6106541 + 3590 1.9522334 1.9727673 0.49062615 6.6517495 + 3600 1.9522007 1.9829458 0.49183552 6.6635632 + 3610 1.9614098 1.9992781 0.49340617 6.6407777 + 3620 1.9739926 2.0159629 0.49511752 6.6062456 + 3630 1.9726539 2.0152219 0.49675445 6.6254361 + 3640 1.9613098 2.0017247 0.49829011 6.6828523 + 3650 1.9577727 2.0000723 0.49991877 6.7111788 + 3660 1.9626403 2.0037309 0.50175296 6.7072182 + 3670 1.9603974 1.9937256 0.50383808 6.7277464 + 3680 1.9532611 1.9846903 0.50638428 6.766139 + 3690 1.9541656 1.9798331 0.50962883 6.7752527 + 3700 1.9656726 1.9951191 0.51377056 6.7462001 + 3710 1.9834474 2.0193011 0.5187681 6.6957856 + 3720 2.0017372 2.0396413 0.52433682 6.6470375 + 3730 2.0109702 2.0469463 0.53011728 6.6363717 + 3740 2.0096859 2.0458572 0.53588234 6.6682277 + 3750 2.0066189 2.0519843 0.54153099 6.7085484 + 3760 2.0096126 2.0561094 0.54689937 6.7250788 + 3770 2.0117777 2.0668795 0.55183559 6.7400961 + 3780 2.0154601 2.0763941 0.55607392 6.7423369 + 3790 2.0313954 2.0972106 0.55930714 6.6920109 + 3800 2.0496133 2.1176374 0.56110467 6.6271089 + 3810 2.0553084 2.1205041 0.56098738 6.6034667 + 3820 2.0478771 2.1131255 0.5587031 6.6239895 + 3830 2.0342107 2.0991257 0.55418078 6.6632309 + 3840 2.0142205 2.0767164 0.5475632 6.7196407 + 3850 1.9879527 2.0516847 0.53919956 6.7932756 + 3860 1.9593315 2.0232738 0.52966135 6.8686984 + 3870 1.9362884 1.9952027 0.51970091 6.9156688 + 3880 1.9292997 1.988308 0.50996281 6.8957697 + 3890 1.9372437 1.9978667 0.50073928 6.8160964 + 3900 1.949918 2.0107188 0.49208883 6.7186535 + 3910 1.9547594 2.0160936 0.48397839 6.6537347 + 3920 1.9543568 2.0191268 0.47640162 6.6136066 + 3930 1.9582199 2.020036 0.46933873 6.5629723 + 3940 1.9644632 2.0304626 0.4627222 6.5077173 + 3950 1.9645883 2.030183 0.45644411 6.4795254 + 3960 1.9546999 2.0197243 0.45050582 6.4943661 + 3970 1.9424307 2.0063453 0.44500624 6.5237706 + 3980 1.9281472 1.9910524 0.44010499 6.5640156 + 3990 1.9168821 1.976369 0.43594016 6.592621 + 4000 1.9150056 1.9752502 0.43256473 6.5855641 +Loop time of 0.696491 on 1 procs for 2000 steps with 2775 atoms + +Performance: 248100.709 tau/day, 2871.536 timesteps/s, 7.969 Matom-step/s +99.0% CPU use with 1 MPI tasks x 1 OpenMP threads + +MPI task timing breakdown: +Section | min time | avg time | max time |%varavg| %total +--------------------------------------------------------------- +Pair | 0.39664 | 0.39664 | 0.39664 | 0.0 | 56.95 +Neigh | 0.051502 | 0.051502 | 0.051502 | 0.0 | 7.39 +Comm | 0.0047546 | 0.0047546 | 0.0047546 | 0.0 | 0.68 +Output | 0.0095092 | 0.0095092 | 0.0095092 | 0.0 | 1.37 +Modify | 0.22322 | 0.22322 | 0.22322 | 0.0 | 32.05 +Other | | 0.01087 | | | 1.56 + +Nlocal: 2775 ave 2775 max 2775 min +Histogram: 1 0 0 0 0 0 0 0 0 0 +Nghost: 512 ave 512 max 512 min +Histogram: 1 0 0 0 0 0 0 0 0 0 +Neighs: 24313 ave 24313 max 24313 min +Histogram: 1 0 0 0 0 0 0 0 0 0 + +Total # of neighbors = 24313 +Ave neighs/atom = 8.7614414 +Neighbor list builds = 75 +Dangerous builds = 0 +Total wall time: 0:00:01 diff --git a/examples/PACKAGES/flow_gauss/log.6Dec23.GD.g++.4 b/examples/PACKAGES/flow_gauss/log.6Dec23.GD.g++.4 new file mode 100644 index 0000000000..089e8d003d --- /dev/null +++ b/examples/PACKAGES/flow_gauss/log.6Dec23.GD.g++.4 @@ -0,0 +1,941 @@ +LAMMPS (21 Nov 2023 - Development - patch_21Nov2023-132-g9edf553332) +OMP_NUM_THREADS environment is not set. Defaulting to 1 thread. (src/comm.cpp:98) + using 1 OpenMP thread(s) per MPI task +#LAMMPS input script +#in.GD +#see README for details + +############################################################################### +#initialize variables +clear +OMP_NUM_THREADS environment is not set. Defaulting to 1 thread. (src/comm.cpp:98) + using 1 OpenMP thread(s) per MPI task + +#frequency for outputting info (timesteps) +variable dump_rate equal 50 +variable thermo_rate equal 10 + +#equilibration time (timesteps) +variable equil equal 1000 + +#stabilization time (timesteps to reach steady-state) +variable stabil equal 1000 + +#data collection time (timesteps) +variable run equal 2000 + +#length of pipe +variable L equal 30 + +#width of pipe +variable d equal 20 + +#flux (mass/sigma*tau) +variable J equal 0.1 + +#simulation box dimensions +variable Lx equal 100 +variable Ly equal 40 + +#bulk fluid density +variable dens equal 0.8 + +#lattice spacing for wall atoms +variable aWall equal 1.0 #1.7472 + +#timestep +variable ts equal 0.001 + +#temperature +variable T equal 2.0 + +#thermostat damping constant +variable tdamp equal ${ts}*100 +variable tdamp equal 0.001*100 + +units lj +dimension 2 +atom_style atomic + + +############################################################################### +#create box + +#create lattice with the spacing aWall +variable rhoWall equal ${aWall}^(-2) +variable rhoWall equal 1^(-2) +lattice sq ${rhoWall} +lattice sq 1 +Lattice spacing in x,y,z = 1 1 1 + +#modify input dimensions to be multiples of aWall +variable L1 equal round($L/${aWall})*${aWall} +variable L1 equal round(30/${aWall})*${aWall} +variable L1 equal round(30/1)*${aWall} +variable L1 equal round(30/1)*1 +variable d1 equal round($d/${aWall})*${aWall} +variable d1 equal round(20/${aWall})*${aWall} +variable d1 equal round(20/1)*${aWall} +variable d1 equal round(20/1)*1 +variable Ly1 equal round(${Ly}/${aWall})*${aWall} +variable Ly1 equal round(40/${aWall})*${aWall} +variable Ly1 equal round(40/1)*${aWall} +variable Ly1 equal round(40/1)*1 +variable Lx1 equal round(${Lx}/${aWall})*${aWall} +variable Lx1 equal round(100/${aWall})*${aWall} +variable Lx1 equal round(100/1)*${aWall} +variable Lx1 equal round(100/1)*1 + +#create simulation box +variable lx2 equal ${Lx1}/2 +variable lx2 equal 100/2 +variable ly2 equal ${Ly1}/2 +variable ly2 equal 40/2 +region simbox block -${lx2} ${lx2} -${ly2} ${ly2} -0.1 0.1 units box +region simbox block -50 ${lx2} -${ly2} ${ly2} -0.1 0.1 units box +region simbox block -50 50 -${ly2} ${ly2} -0.1 0.1 units box +region simbox block -50 50 -20 ${ly2} -0.1 0.1 units box +region simbox block -50 50 -20 20 -0.1 0.1 units box +create_box 2 simbox +Created orthogonal box = (-50 -20 -0.1) to (50 20 0.1) + 4 by 1 by 1 MPI processor grid + +##################################################################### +#set up potential + +mass 1 1.0 #fluid atoms +mass 2 1.0 #wall atoms + +pair_style lj/cut 2.5 +pair_modify shift yes +pair_coeff 1 1 1.0 1.0 2.5 +pair_coeff 1 2 1.0 1.0 1.12246 +pair_coeff 2 2 0.0 0.0 + +neigh_modify exclude type 2 2 + +timestep ${ts} +timestep 0.001 + +##################################################################### +#create atoms + +#create wall atoms everywhere +create_atoms 2 box +Created 4000 atoms + using lattice units in orthogonal box = (-50 -20 -0.1) to (50 20 0.1) + create_atoms CPU = 0.000 seconds + +#define region which is "walled off" +variable dhalf equal ${d1}/2 +variable dhalf equal 20/2 +variable Lhalf equal ${L1}/2 +variable Lhalf equal 30/2 +region walltop block -${Lhalf} ${Lhalf} ${dhalf} EDGE -0.1 0.1 units box +region walltop block -15 ${Lhalf} ${dhalf} EDGE -0.1 0.1 units box +region walltop block -15 15 ${dhalf} EDGE -0.1 0.1 units box +region walltop block -15 15 10 EDGE -0.1 0.1 units box +region wallbot block -${Lhalf} ${Lhalf} EDGE -${dhalf} -0.1 0.1 units box +region wallbot block -15 ${Lhalf} EDGE -${dhalf} -0.1 0.1 units box +region wallbot block -15 15 EDGE -${dhalf} -0.1 0.1 units box +region wallbot block -15 15 EDGE -10 -0.1 0.1 units box +region outsidewall union 2 walltop wallbot side out + +#remove wall atoms outside wall region +group outside region outsidewall +3349 atoms in group outside +delete_atoms group outside +Deleted 3349 atoms, new total = 651 + +#remove wall atoms that aren't on edge of wall region +variable x1 equal ${Lhalf}-${aWall} +variable x1 equal 15-${aWall} +variable x1 equal 15-1 +variable y1 equal ${dhalf}+${aWall} +variable y1 equal 10+${aWall} +variable y1 equal 10+1 +region insideTop block -${x1} ${x1} ${y1} EDGE -0.1 0.1 units box +region insideTop block -14 ${x1} ${y1} EDGE -0.1 0.1 units box +region insideTop block -14 14 ${y1} EDGE -0.1 0.1 units box +region insideTop block -14 14 11 EDGE -0.1 0.1 units box +region insideBot block -${x1} ${x1} EDGE -${y1} -0.1 0.1 units box +region insideBot block -14 ${x1} EDGE -${y1} -0.1 0.1 units box +region insideBot block -14 14 EDGE -${y1} -0.1 0.1 units box +region insideBot block -14 14 EDGE -11 -0.1 0.1 units box +region insideWall union 2 insideTop insideBot +group insideWall region insideWall +551 atoms in group insideWall +delete_atoms group insideWall +Deleted 551 atoms, new total = 100 + +#define new lattice, to give correct fluid density +#y lattice const must be a multiple of aWall +variable atrue equal ${dens}^(-1/2) +variable atrue equal 0.8^(-1/2) +variable ay equal round(${atrue}/${aWall})*${aWall} +variable ay equal round(1.11803398874989/${aWall})*${aWall} +variable ay equal round(1.11803398874989/1)*${aWall} +variable ay equal round(1.11803398874989/1)*1 + +#choose x lattice const to give correct density +variable ax equal (${ay}*${dens})^(-1) +variable ax equal (1*${dens})^(-1) +variable ax equal (1*0.8)^(-1) + +#change Lx to be multiple of ax +variable Lx1 equal round(${Lx}/${ax})*${ax} +variable Lx1 equal round(100/${ax})*${ax} +variable Lx1 equal round(100/1.25)*${ax} +variable Lx1 equal round(100/1.25)*1.25 +variable lx2 equal ${Lx1}/2 +variable lx2 equal 100/2 +change_box all x final -${lx2} ${lx2} units box +change_box all x final -50 ${lx2} units box +change_box all x final -50 50 units box +Changing box ... + orthogonal box = (-50 -20 -0.1) to (50 20 0.1) + +#define new lattice +lattice custom ${dens} a1 ${ax} 0.0 0.0 a2 0.0 ${ay} 0.0 a3 0.0 0.0 1.0 basis 0.0 0.0 0.0 +lattice custom 0.8 a1 ${ax} 0.0 0.0 a2 0.0 ${ay} 0.0 a3 0.0 0.0 1.0 basis 0.0 0.0 0.0 +lattice custom 0.8 a1 1.25 0.0 0.0 a2 0.0 ${ay} 0.0 a3 0.0 0.0 1.0 basis 0.0 0.0 0.0 +lattice custom 0.8 a1 1.25 0.0 0.0 a2 0.0 1 0.0 a3 0.0 0.0 1.0 basis 0.0 0.0 0.0 +Lattice spacing in x,y,z = 1.25 1 1 + +#fill in rest of box with bulk particles +variable delta equal 0.001 +variable Ldelt equal ${Lhalf}+${delta} +variable Ldelt equal 15+${delta} +variable Ldelt equal 15+0.001 +variable dDelt equal ${dhalf}-${delta} +variable dDelt equal 10-${delta} +variable dDelt equal 10-0.001 +region left block EDGE -${Ldelt} EDGE EDGE -0.1 0.1 units box +region left block EDGE -15.001 EDGE EDGE -0.1 0.1 units box +region right block ${Ldelt} EDGE EDGE EDGE -0.1 0.1 units box +region right block 15.001 EDGE EDGE EDGE -0.1 0.1 units box +region pipe block -${Ldelt} ${Ldelt} -${dDelt} ${dDelt} -0.1 0.1 units box +region pipe block -15.001 ${Ldelt} -${dDelt} ${dDelt} -0.1 0.1 units box +region pipe block -15.001 15.001 -${dDelt} ${dDelt} -0.1 0.1 units box +region pipe block -15.001 15.001 -9.999 ${dDelt} -0.1 0.1 units box +region pipe block -15.001 15.001 -9.999 9.999 -0.1 0.1 units box + +region bulk union 3 left pipe right +create_atoms 1 region bulk +Created 2675 atoms + using lattice units in orthogonal box = (-50 -20 -0.1) to (50 20 0.1) + create_atoms CPU = 0.000 seconds + +group bulk type 1 +2675 atoms in group bulk +group wall type 2 +100 atoms in group wall + +#remove atoms that are too close to wall +delete_atoms overlap 0.9 bulk wall +System init for delete_atoms ... +Generated 0 of 1 mixed pair_coeff terms from geometric mixing rule +Neighbor list info ... + update: every = 1 steps, delay = 0 steps, check = yes + max neighbors/atom: 2000, page size: 100000 + master list distance cutoff = 2.8 + ghost atom cutoff = 2.8 + binsize = 1.4, bins = 72 29 1 + 2 neighbor lists, perpetual/occasional/extra = 1 1 0 + (1) command delete_atoms, occasional + attributes: full, newton on + pair build: full/bin/atomonly + stencil: full/bin/2d + bin: standard + (2) pair lj/cut, perpetual + attributes: half, newton on + pair build: half/bin/atomonly/newton + stencil: half/bin/2d + bin: standard +Deleted 0 atoms, new total = 2775 + +neighbor 0.3 bin +neigh_modify delay 0 every 1 check yes +neigh_modify exclude group wall wall + +velocity bulk create $T 78915 dist gaussian rot yes mom yes loop geom +velocity bulk create 2 78915 dist gaussian rot yes mom yes loop geom + +##################################################################### +#set up PUT +#see Evans and Morriss, Phys. Rev. Lett. 56(20) 1986, p. 2172 + +#average number of particles per box, Evans and Morriss used 2.0 +variable NperBox equal 8.0 + +#calculate box sizes +variable boxSide equal sqrt(${NperBox}/${dens}) +variable boxSide equal sqrt(8/${dens}) +variable boxSide equal sqrt(8/0.8) +variable nX equal round(lx/${boxSide}) +variable nX equal round(lx/3.16227766016838) +variable nY equal round(ly/${boxSide}) +variable nY equal round(ly/3.16227766016838) +variable dX equal lx/${nX} +variable dX equal lx/32 +variable dY equal ly/${nY} +variable dY equal ly/13 + +#temperature of fluid (excluding wall) +compute myT bulk temp + +#profile-unbiased temperature of fluid +compute myTp bulk temp/profile 1 1 0 xy ${nX} ${nY} +compute myTp bulk temp/profile 1 1 0 xy 32 ${nY} +compute myTp bulk temp/profile 1 1 0 xy 32 13 + +#thermo setup +thermo ${thermo_rate} +thermo 10 +thermo_style custom step c_myT c_myTp etotal press + +#dump initial configuration +# dump 55 all custom 1 all.init.lammpstrj id type x y z vx vy vz +# dump 56 wall custom 1 wall.init.lammpstrj id type x y z +# dump_modify 55 sort id +# dump_modify 56 sort id +run 0 +WARNING: No fixes with time integration, atoms won't move (src/verlet.cpp:60) +Generated 0 of 1 mixed pair_coeff terms from geometric mixing rule +Neighbor list info ... + update: every = 1 steps, delay = 0 steps, check = yes + max neighbors/atom: 2000, page size: 100000 + master list distance cutoff = 2.8 + ghost atom cutoff = 2.8 + binsize = 1.4, bins = 72 29 1 + 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/2d + bin: standard +Per MPI rank memory allocation (min/avg/max) = 3.068 | 3.069 | 3.071 Mbytes + Step c_myT c_myTp TotEng Press + 0 2 2.054601 0.77892922 7.3417096 +Loop time of 1.90125e-06 on 4 procs for 0 steps with 2775 atoms + +26.3% CPU use with 4 MPI tasks x 1 OpenMP threads + +MPI task timing breakdown: +Section | min time | avg time | max time |%varavg| %total +--------------------------------------------------------------- +Pair | 0 | 0 | 0 | 0.0 | 0.00 +Neigh | 0 | 0 | 0 | 0.0 | 0.00 +Comm | 0 | 0 | 0 | 0.0 | 0.00 +Output | 0 | 0 | 0 | 0.0 | 0.00 +Modify | 0 | 0 | 0 | 0.0 | 0.00 +Other | | 1.901e-06 | | |100.00 + +Nlocal: 693.75 ave 800 max 578 min +Histogram: 2 0 0 0 0 0 0 0 0 2 +Nghost: 266.25 ave 325 max 198 min +Histogram: 1 1 0 0 0 0 0 0 0 2 +Neighs: 6601.5 ave 8000 max 5147 min +Histogram: 2 0 0 0 0 0 0 0 0 2 + +Total # of neighbors = 26406 +Ave neighs/atom = 9.5156757 +Neighbor list builds = 0 +Dangerous builds = 0 +# undump 55 +# undump 56 + +##################################################################### +#equilibrate without GD + +fix nvt bulk nvt temp $T $T ${tdamp} +fix nvt bulk nvt temp 2 $T ${tdamp} +fix nvt bulk nvt temp 2 2 ${tdamp} +fix nvt bulk nvt temp 2 2 0.1 +fix_modify nvt temp myTp +WARNING: Temperature for fix modify is not for group all (src/fix_nh.cpp:1391) +fix 2 bulk enforce2d + +run ${equil} +run 1000 +Generated 0 of 1 mixed pair_coeff terms from geometric mixing rule +Per MPI rank memory allocation (min/avg/max) = 3.131 | 3.132 | 3.133 Mbytes + Step c_myT c_myTp TotEng Press + 0 2 2.054601 0.77892922 7.3417096 + 10 1.9173668 1.9381538 0.77877698 7.6702283 + 20 1.7033651 1.6967466 0.7798044 8.5615039 + 30 1.5026644 1.4718046 0.78461914 9.4308883 + 40 1.4881235 1.4586031 0.79494919 9.6135307 + 50 1.6193439 1.6144665 0.81119835 9.2594114 + 60 1.7405127 1.7576881 0.82966956 8.9525458 + 70 1.7758506 1.7999706 0.84538866 8.9719793 + 80 1.7574736 1.7806782 0.85780732 9.1938511 + 90 1.7492232 1.7720284 0.86895259 9.3714617 + 100 1.7800292 1.807315 0.88044504 9.3874107 + 110 1.8442295 1.878681 0.89278276 9.2585436 + 120 1.9193695 1.9667163 0.90556381 9.0683654 + 130 1.9885753 2.0478097 0.91782871 8.8815507 + 140 2.04662 2.1105827 0.92850319 8.718882 + 150 2.0957046 2.1672706 0.93677238 8.5718869 + 160 2.144595 2.2210801 0.94188484 8.4089161 + 170 2.1802133 2.2626399 0.9429713 8.2775682 + 180 2.1868284 2.2696504 0.93931537 8.2321283 + 190 2.1838369 2.2706873 0.93069783 8.1970105 + 200 2.1943436 2.2865542 0.91717737 8.0854148 + 210 2.2029439 2.2912731 0.89906796 7.9589187 + 220 2.1891494 2.2768232 0.87764254 7.9016509 + 230 2.1677848 2.2493747 0.85497463 7.8690125 + 240 2.156695 2.2377486 0.83255207 7.8020978 + 250 2.142758 2.2237662 0.81090722 7.7510242 + 260 2.1177881 2.1967699 0.79016944 7.7477503 + 270 2.0862408 2.1669583 0.77040874 7.7740216 + 280 2.0676515 2.1446262 0.75157955 7.7544068 + 290 2.0645498 2.1425534 0.73343008 7.6746729 + 300 2.0563664 2.1358776 0.71562279 7.6114783 + 310 2.0390115 2.1198472 0.69809211 7.581719 + 320 2.0209035 2.1063385 0.68093855 7.5540946 + 330 2.012488 2.1037583 0.66418283 7.4896097 + 340 2.0166095 2.1094212 0.64762479 7.3779677 + 350 2.0172861 2.1072653 0.63109595 7.2807114 + 360 2.0065768 2.0803788 0.6147802 7.2283814 + 370 1.9970858 2.0639903 0.59905362 7.1747592 + 380 1.9925189 2.056563 0.58395055 7.103506 + 390 1.9935388 2.0546596 0.56945318 7.010305 + 400 2.0020199 2.0632095 0.55532013 6.8883647 + 410 2.009157 2.0732883 0.54128082 6.771521 + 420 2.0081687 2.0785184 0.52711525 6.6868076 + 430 1.9990498 2.0705469 0.51283203 6.6343482 + 440 1.9891528 2.0586814 0.4986104 6.5888679 + 450 1.9829175 2.0465778 0.4846738 6.5332233 + 460 1.9745599 2.031067 0.4711878 6.4903915 + 470 1.9581101 2.006674 0.45837961 6.4836654 + 480 1.9367964 1.9732882 0.44656667 6.501731 + 490 1.9258333 1.9561395 0.43605676 6.4879447 + 500 1.9287 1.9571319 0.42678362 6.4296036 + 510 1.9274696 1.9569118 0.41856553 6.3949919 + 520 1.9100149 1.9392424 0.41134511 6.4307452 + 530 1.8827127 1.9059412 0.40536565 6.5126603 + 540 1.8660696 1.8912024 0.40096324 6.5610607 + 550 1.8701883 1.9043254 0.3982457 6.536251 + 560 1.8842923 1.9289528 0.39698123 6.4785367 + 570 1.8906147 1.9462124 0.39684504 6.4547374 + 580 1.8895472 1.9472747 0.39763233 6.4630103 + 590 1.895375 1.9551336 0.39926725 6.449517 + 600 1.9115711 1.9737109 0.40163655 6.3995241 + 610 1.92823 1.9851787 0.404506 6.3499339 + 620 1.9360678 1.9889572 0.40767569 6.3367514 + 630 1.9346853 1.9836719 0.41105958 6.3637995 + 640 1.9266095 1.9757908 0.41472954 6.4212842 + 650 1.9213863 1.9719496 0.41879537 6.4707692 + 660 1.922962 1.9702923 0.42332926 6.4949933 + 670 1.9238956 1.9707534 0.42836303 6.5212631 + 680 1.9212675 1.9740379 0.43388709 6.5608915 + 690 1.9210314 1.976311 0.43982007 6.5904702 + 700 1.928081 1.9868449 0.44610463 6.5915021 + 710 1.9428895 2.0044235 0.45257857 6.5616141 + 720 1.9554783 2.0176139 0.45898384 6.5367529 + 730 1.969838 2.0327907 0.46505662 6.5017635 + 740 1.9840204 2.0467126 0.47058703 6.4649226 + 750 1.9946633 2.0526929 0.47535832 6.4399342 + 760 2.0018048 2.0535606 0.47924291 6.4280737 + 770 1.9991703 2.0483426 0.48222842 6.4537535 + 780 1.9850797 2.0312444 0.48443072 6.5234271 + 790 1.9691589 2.0154006 0.4861158 6.5995894 + 800 1.9612641 2.0031407 0.48754831 6.6430968 + 810 1.9637155 2.0074142 0.48891261 6.6444644 + 820 1.9691691 2.0110229 0.49018604 6.6304512 + 830 1.9763962 2.0190998 0.49130448 6.6060594 + 840 1.9908278 2.0352615 0.49213189 6.5510683 + 850 2.0105715 2.0558403 0.49238435 6.4743276 + 860 2.0227982 2.0645732 0.49173076 6.4260863 + 870 2.015555 2.064081 0.48998228 6.4528588 + 880 1.9889672 2.0320831 0.48722022 6.5532269 + 890 1.9632172 2.0025881 0.48392295 6.6494723 + 900 1.9527429 1.9887196 0.48054642 6.6846937 + 910 1.9567815 1.9953408 0.47726539 6.6606541 + 920 1.9666996 2.0084955 0.47397593 6.6100666 + 930 1.9702885 2.014774 0.47048741 6.5805871 + 940 1.9661802 2.0116846 0.46671831 6.579539 + 950 1.9576953 1.9960728 0.46273983 6.5967841 + 960 1.9428073 1.9802284 0.45879028 6.6395002 + 970 1.9256011 1.9584581 0.45515059 6.6916425 + 980 1.913512 1.9478848 0.45214528 6.7233279 + 990 1.9174938 1.9449699 0.44994026 6.6943867 + 1000 1.9365527 1.9663901 0.44852349 6.6101761 +Loop time of 0.136245 on 4 procs for 1000 steps with 2775 atoms + +Performance: 634150.810 tau/day, 7339.708 timesteps/s, 20.368 Matom-step/s +98.8% CPU use with 4 MPI tasks x 1 OpenMP threads + +MPI task timing breakdown: +Section | min time | avg time | max time |%varavg| %total +--------------------------------------------------------------- +Pair | 0.05652 | 0.058835 | 0.061144 | 0.7 | 43.18 +Neigh | 0.0077706 | 0.0082387 | 0.0086435 | 0.4 | 6.05 +Comm | 0.0079304 | 0.010631 | 0.013709 | 2.5 | 7.80 +Output | 0.003516 | 0.0036313 | 0.0038326 | 0.2 | 2.67 +Modify | 0.045283 | 0.048616 | 0.052008 | 1.3 | 35.68 +Other | | 0.006293 | | | 4.62 + +Nlocal: 693.75 ave 800 max 584 min +Histogram: 2 0 0 0 0 0 0 0 0 2 +Nghost: 255.25 ave 323 max 192 min +Histogram: 2 0 0 0 0 0 0 0 1 1 +Neighs: 6083 ave 7383 max 4741 min +Histogram: 2 0 0 0 0 0 0 0 0 2 + +Total # of neighbors = 24332 +Ave neighs/atom = 8.7682883 +Neighbor list builds = 38 +Dangerous builds = 0 + +##################################################################### +#initialize the COM velocity and run to achieve steady-state + +#calculate velocity to add: V=J/rho_total +variable Vadd equal $J*lx*ly/count(bulk) +variable Vadd equal 0.1*lx*ly/count(bulk) + +#first remove any COM velocity, then add back the streaming velocity +velocity bulk zero linear +velocity bulk set ${Vadd} 0.0 0.0 units box sum yes mom no +velocity bulk set 0.149532710280374 0.0 0.0 units box sum yes mom no + +fix GD bulk flow/gauss 1 0 0 #energy yes +#fix_modify GD energy yes + +run ${stabil} +run 1000 + +CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE + +Your simulation uses code contributions which should be cited: + +- Gaussian dynamics package: doi:10.1021/acs.jpcb.6b09387 + +@Article{strong_water_2017, +title = {The Dynamics of Water in Porous Two-Dimensional Crystals}, +volume = {121}, +number = {1}, +url = {https://doi.org/10.1021/acs.jpcb.6b09387}, +doi = {10.1021/acs.jpcb.6b09387}, +urldate = {2016-12-07}, +journal = {J.~Phys.\ Chem.~B}, +author = {Strong, Steven E. and Eaves, Joel D.}, +year = {2017}, +pages = {189--207} +} + +CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE + +Generated 0 of 1 mixed pair_coeff terms from geometric mixing rule +Per MPI rank memory allocation (min/avg/max) = 3.131 | 3.132 | 3.133 Mbytes + Step c_myT c_myTp TotEng Press + 1000 1.9477212 1.9663901 0.45928547 6.6176422 + 1010 1.9617328 1.9828061 0.45840963 6.555968 + 1020 1.9570976 1.9825696 0.45782895 6.5690613 + 1030 1.9356292 1.9690101 0.45753984 6.6493822 + 1040 1.9174914 1.9448868 0.4577768 6.7171474 + 1050 1.9202482 1.9432766 0.4588733 6.7039634 + 1060 1.9419998 1.9718217 0.46086407 6.617366 + 1070 1.9666048 1.996346 0.46339522 6.5207175 + 1080 1.9775489 2.0078489 0.46608862 6.4794239 + 1090 1.9725172 2.0005028 0.46876174 6.5044299 + 1100 1.9659582 1.9931537 0.47147394 6.5409107 + 1110 1.9670607 1.9965504 0.47432892 6.5527414 + 1120 1.9716302 1.9984924 0.47732198 6.5530022 + 1130 1.9752703 2.0057031 0.48043914 6.5579379 + 1140 1.976368 2.0061152 0.48358744 6.5719123 + 1150 1.9748014 2.0056689 0.48673155 6.5957896 + 1160 1.9729115 2.0036854 0.48986563 6.6200102 + 1170 1.9702742 2.0016461 0.49302426 6.6455948 + 1180 1.9680418 1.9978705 0.49625385 6.6697165 + 1190 1.9640159 1.9937501 0.49962311 6.7004634 + 1200 1.9616719 1.9932085 0.50320747 6.7253219 + 1210 1.9658831 1.9985624 0.50702861 6.7242078 + 1220 1.9790884 2.0132679 0.51100573 6.688483 + 1230 1.9946749 2.0324782 0.51491484 6.6422423 + 1240 2.0039182 2.0484588 0.5184382 6.6190292 + 1250 2.0033685 2.0545791 0.52130299 6.6322608 + 1260 1.9991533 2.0533011 0.52339221 6.6590872 + 1270 1.9969511 2.0571182 0.5246505 6.6789676 + 1280 1.9911353 2.0488281 0.52501304 6.7125634 + 1290 1.9712819 2.0209437 0.52460315 6.7967237 + 1300 1.9486195 1.9967749 0.5238106 6.886265 + 1310 1.951612 2.0051749 0.52294383 6.8723332 + 1320 1.9800953 2.0397207 0.52186525 6.7537937 + 1330 2.0084961 2.0723584 0.52001894 6.6279995 + 1340 2.021654 2.085105 0.51675149 6.554461 + 1350 2.0193685 2.0672662 0.5117514 6.5349176 + 1360 2.0084017 2.0471065 0.50518646 6.5453141 + 1370 1.994978 2.030683 0.49737164 6.5627932 + 1380 1.9781978 2.0044236 0.48871071 6.5903683 + 1390 1.9572368 1.9833426 0.47978207 6.6326472 + 1400 1.9400481 1.956474 0.47117436 6.6600696 + 1410 1.9380218 1.9552501 0.46336325 6.6314231 + 1420 1.9494747 1.9681145 0.45642218 6.5527615 + 1430 1.9610978 1.9824506 0.4501938 6.4763851 + 1440 1.9639503 1.9890985 0.44452289 6.4375535 + 1450 1.9560428 1.9821594 0.43936988 6.4453654 + 1460 1.9399344 1.9627639 0.43486138 6.488055 + 1470 1.9247229 1.9440629 0.43123378 6.5292381 + 1480 1.9213375 1.9369273 0.42866841 6.5271097 + 1490 1.9265729 1.9383637 0.42719968 6.4940959 + 1500 1.930987 1.9416689 0.4267225 6.4673585 + 1510 1.9303444 1.9418498 0.42714462 6.4648027 + 1520 1.9258423 1.940384 0.42844066 6.4834098 + 1530 1.9131202 1.9296653 0.4306338 6.5390881 + 1540 1.8990016 1.9101025 0.43386405 6.6052091 + 1550 1.9012878 1.9120047 0.43834036 6.6147792 + 1560 1.9153287 1.9388751 0.44404054 6.5851781 + 1570 1.9266928 1.9596147 0.45057056 6.5705776 + 1580 1.9358289 1.9745564 0.45744022 6.5674622 + 1590 1.9415248 1.9818707 0.46425451 6.5778534 + 1600 1.9466876 1.98498 0.47075833 6.5878483 + 1610 1.9557175 1.9930268 0.47674103 6.5777205 + 1620 1.9712902 2.0112337 0.48200984 6.5367922 + 1630 1.9900646 2.0303946 0.48631888 6.4790095 + 1640 1.9960901 2.039173 0.48947508 6.4661574 + 1650 1.9879046 2.0329046 0.49151173 6.504063 + 1660 1.9832967 2.0325843 0.49266284 6.5255647 + 1670 1.9875656 2.034783 0.49313513 6.5093662 + 1680 1.9967654 2.0492931 0.49299896 6.4699787 + 1690 2.0025957 2.0532539 0.49216931 6.4389613 + 1700 2.0022202 2.0424508 0.49070612 6.4276702 + 1710 2.0083188 2.0437945 0.48879489 6.3909243 + 1720 2.0178792 2.0439212 0.48646135 6.3411063 + 1730 2.0210944 2.0444299 0.48367905 6.3141106 + 1740 2.0170566 2.0337564 0.48044951 6.3158785 + 1750 2.0099049 2.0231598 0.47693196 6.3313851 + 1760 1.9990395 2.0132651 0.47329842 6.3631889 + 1770 1.9823237 1.9969291 0.46970233 6.4208124 + 1780 1.9640169 1.9798655 0.4663519 6.4879798 + 1790 1.9457657 1.9626633 0.46348315 6.557165 + 1800 1.9253222 1.9443136 0.46134123 6.6365286 + 1810 1.9123385 1.9339816 0.46011796 6.6879846 + 1820 1.9098744 1.9287702 0.45993599 6.7001355 + 1830 1.9096278 1.9220243 0.460898 6.7020982 + 1840 1.9223081 1.9378963 0.46303724 6.6558132 + 1850 1.9481113 1.9718786 0.46616351 6.5618175 + 1860 1.9704143 1.9931969 0.46987208 6.484088 + 1870 1.9864974 2.017655 0.47377416 6.4360445 + 1880 1.993165 2.0276398 0.47750238 6.4296162 + 1890 1.9852177 2.0249022 0.48088382 6.4843765 + 1900 1.9692398 2.0101062 0.4839255 6.5735477 + 1910 1.9516968 1.9893586 0.48689095 6.6692995 + 1920 1.9380452 1.9750949 0.49014596 6.7488323 + 1930 1.9323223 1.9719977 0.49399992 6.7947629 + 1940 1.9402144 1.9786701 0.49859677 6.7846787 + 1950 1.9589972 1.9956447 0.50392573 6.7291499 + 1960 1.979631 2.0201087 0.50984934 6.6648708 + 1970 2.0002749 2.0392081 0.51605302 6.6026647 + 1980 2.0143746 2.0524405 0.52221277 6.5687042 + 1990 2.0166553 2.0466885 0.5281276 6.5835144 + 2000 2.0130617 2.0424179 0.53381506 6.6234083 +Loop time of 0.141455 on 4 procs for 1000 steps with 2775 atoms + +Performance: 610793.635 tau/day, 7069.371 timesteps/s, 19.618 Matom-step/s +99.7% CPU use with 4 MPI tasks x 1 OpenMP threads + +MPI task timing breakdown: +Section | min time | avg time | max time |%varavg| %total +--------------------------------------------------------------- +Pair | 0.05683 | 0.060353 | 0.062989 | 1.0 | 42.67 +Neigh | 0.0072596 | 0.0077408 | 0.0081397 | 0.4 | 5.47 +Comm | 0.0075975 | 0.010647 | 0.014725 | 3.0 | 7.53 +Output | 0.0035631 | 0.0036749 | 0.0038919 | 0.2 | 2.60 +Modify | 0.050043 | 0.052936 | 0.05613 | 1.2 | 37.42 +Other | | 0.006104 | | | 4.32 + +Nlocal: 693.75 ave 799 max 589 min +Histogram: 2 0 0 0 0 0 0 0 0 2 +Nghost: 259 ave 320 max 196 min +Histogram: 2 0 0 0 0 0 0 0 0 2 +Neighs: 6092.5 ave 7344 max 4845 min +Histogram: 2 0 0 0 0 0 0 0 0 2 + +Total # of neighbors = 24370 +Ave neighs/atom = 8.781982 +Neighbor list builds = 35 +Dangerous builds = 0 + +##################################################################### +#collect data + +#print the applied force and total flux to ensure conservation of Jx +variable Fapp equal f_GD[1] +compute vxBulk bulk reduce sum vx +compute vyBulk bulk reduce sum vy +variable invVol equal 1.0/(lx*ly) +variable jx equal c_vxBulk*${invVol} +variable jx equal c_vxBulk*0.00025 +variable jy equal c_vyBulk*${invVol} +variable jy equal c_vyBulk*0.00025 +variable curr_step equal step +variable p_Fapp format Fapp %.3f +variable p_jx format jx %.5g +variable p_jy format jy %.5g +fix print_vCOM all print ${dump_rate} "${curr_step} ${p_Fapp} ${p_jx} ${p_jy}" file GD.out screen no title "timestep Fapp Jx Jy" +fix print_vCOM all print 50 "${curr_step} ${p_Fapp} ${p_jx} ${p_jy}" file GD.out screen no title "timestep Fapp Jx Jy" + +#compute IK1 pressure profile +#see Todd, Evans, and Davis, Phys. Rev. E 52(2) 1995, p. 1627 +#use profile-unbiased temperature to remove the streaming velocity +#from the kinetic part of the pressure +compute spa bulk stress/atom myTp + +#for the pressure profile, use the same grid as the PUT +compute chunkX bulk chunk/atom bin/1d x lower ${dX} units box +compute chunkX bulk chunk/atom bin/1d x lower 3.125 units box + +#output pressure profile and other profiles +#the pressure profile is (-1/2V)*(c_spa[1] + c_spa[2]), where +#V is the volume of a slice +fix profiles bulk ave/chunk 1 1 ${dump_rate} chunkX vx density/mass c_spa[1] c_spa[2] file x_profiles ave running overwrite +fix profiles bulk ave/chunk 1 1 50 chunkX vx density/mass c_spa[1] c_spa[2] file x_profiles ave running overwrite + +#compute velocity profile across the pipe with a finer grid +variable dYnew equal ${dY}/10 +variable dYnew equal 3.07692307692308/10 +compute chunkY bulk chunk/atom bin/1d y center ${dYnew} units box region pipe +compute chunkY bulk chunk/atom bin/1d y center 0.307692307692308 units box region pipe +fix velYprof bulk ave/chunk 1 1 ${dump_rate} chunkY vx file Vy_profile ave running overwrite +fix velYprof bulk ave/chunk 1 1 50 chunkY vx file Vy_profile ave running overwrite + +#full trajectory +# dump 7 bulk custom ${dump_rate} bulk.lammpstrj id type x y z +# dump_modify 7 sort id + +run ${run} +run 2000 +Generated 0 of 1 mixed pair_coeff terms from geometric mixing rule +Per MPI rank memory allocation (min/avg/max) = 5.139 | 5.14 | 5.141 Mbytes + Step c_myT c_myTp TotEng Press + 2000 2.0130617 2.0424179 0.53381506 6.6234083 + 2010 2.011712 2.0399428 0.53937165 6.6546944 + 2020 2.0177252 2.0516588 0.54483848 6.6575988 + 2030 2.0192267 2.054258 0.55012466 6.6761208 + 2040 2.0155308 2.0513866 0.55518707 6.7132509 + 2050 2.016831 2.0539288 0.56007247 6.7306192 + 2060 2.0213378 2.0690043 0.56479732 6.7330132 + 2070 2.0292987 2.0799825 0.56913353 6.7186216 + 2080 2.0342188 2.0900923 0.57283821 6.7098434 + 2090 2.0376411 2.096351 0.57566175 6.6998818 + 2100 2.053128 2.1238481 0.57727694 6.637431 + 2110 2.0783941 2.1609599 0.5768993 6.5304031 + 2120 2.0887269 2.1760645 0.57341638 6.4706853 + 2130 2.06944 2.1522354 0.5659988 6.5099284 + 2140 2.0380605 2.115767 0.55466476 6.5802578 + 2150 2.0195872 2.0868424 0.54025148 6.5885111 + 2160 2.0061251 2.069266 0.52417244 6.5682875 + 2170 1.992682 2.0526743 0.50812177 6.5470052 + 2180 1.9816004 2.0352692 0.49354583 6.5244099 + 2190 1.9688265 2.0226679 0.4811848 6.5185172 + 2200 1.9574266 2.000155 0.47107703 6.5176047 + 2210 1.9502736 1.9925522 0.46298224 6.5078398 + 2220 1.9475332 1.9936032 0.45641728 6.4850252 + 2230 1.9545128 2.0045053 0.45087489 6.4291405 + 2240 1.9627871 2.0112148 0.44588526 6.3715676 + 2250 1.9617694 2.0073769 0.44121477 6.3541518 + 2260 1.9579423 2.0079137 0.43675541 6.3542735 + 2270 1.9475845 1.998983 0.43243494 6.3854071 + 2280 1.9253275 1.9715083 0.42839782 6.464845 + 2290 1.8996763 1.9456257 0.42496367 6.5591177 + 2300 1.8823546 1.9240543 0.42247729 6.6211062 + 2310 1.8844318 1.9216768 0.42116372 6.6085376 + 2320 1.8965287 1.933936 0.42103218 6.5584198 + 2330 1.902103 1.9433708 0.421956 6.5350698 + 2340 1.9061826 1.950462 0.42378825 6.5228738 + 2350 1.9180306 1.961141 0.42644522 6.489172 + 2360 1.9296124 1.9748542 0.42981448 6.4628168 + 2370 1.9328566 1.9718181 0.43373762 6.4721746 + 2380 1.9360042 1.9769998 0.43819906 6.4840942 + 2390 1.9387073 1.9778749 0.44317927 6.49778 + 2400 1.9445619 1.9882647 0.4486142 6.4971899 + 2410 1.9553344 1.9997412 0.45435544 6.4749774 + 2420 1.9710783 2.0211926 0.46019236 6.4320181 + 2430 1.9903873 2.046553 0.46575694 6.3751343 + 2440 2.0041158 2.0721071 0.47060398 6.3415121 + 2450 2.0020392 2.0728953 0.47431806 6.3708096 + 2460 1.9839851 2.0568906 0.47681718 6.465129 + 2470 1.9566365 2.0258852 0.47838596 6.5966256 + 2480 1.929674 2.0032606 0.47952215 6.7260074 + 2490 1.9153613 1.990031 0.48061628 6.8035919 + 2500 1.9188373 1.9920514 0.4819225 6.8075788 + 2510 1.9371656 2.0138698 0.48343533 6.7492701 + 2520 1.9566481 2.0340995 0.48485699 6.6821181 + 2530 1.9636141 2.0389496 0.48583392 6.6581326 + 2540 1.9585172 2.0207113 0.48622314 6.6762792 + 2550 1.9516934 2.0024186 0.48621721 6.6980104 + 2560 1.9509543 1.9960852 0.48612286 6.6946311 + 2570 1.9601672 2.0072552 0.48602872 6.6528934 + 2580 1.973804 2.0230879 0.48576601 6.5942862 + 2590 1.9788378 2.034436 0.48505027 6.5689819 + 2600 1.9716493 2.0208578 0.48368043 6.5897554 + 2610 1.9618006 2.007098 0.48174365 6.6188626 + 2620 1.9631458 2.0075461 0.4793429 6.6026194 + 2630 1.9706918 2.0174955 0.47638698 6.5591053 + 2640 1.9759585 2.0213828 0.47264742 6.5198595 + 2650 1.9761708 2.0225139 0.46794373 6.4977306 + 2660 1.9611574 2.0083871 0.46221598 6.5299021 + 2670 1.9342882 1.9720247 0.45576624 6.6034695 + 2680 1.9142009 1.9520382 0.44913109 6.6474082 + 2690 1.9052096 1.9428107 0.4426988 6.645123 + 2700 1.902446 1.9459937 0.43672046 6.6152926 + 2710 1.9099036 1.9594727 0.43120889 6.5473804 + 2720 1.9180788 1.9767479 0.42599739 6.4792536 + 2730 1.9142892 1.9798275 0.42092791 6.4604982 + 2740 1.9019844 1.9674244 0.41601841 6.4795855 + 2750 1.8895632 1.958412 0.41144638 6.5037424 + 2760 1.8824401 1.9494985 0.40739848 6.5113925 + 2770 1.8852759 1.9525073 0.40398809 6.484535 + 2780 1.8998168 1.9664907 0.40114076 6.4159782 + 2790 1.9153937 1.9810349 0.39863439 6.346934 + 2800 1.9162707 1.9824285 0.39627973 6.3364828 + 2810 1.9087999 1.9666258 0.39408314 6.360755 + 2820 1.9073152 1.956153 0.39226387 6.3655719 + 2830 1.9091743 1.9493705 0.39098546 6.3595054 + 2840 1.9042021 1.9424118 0.39036698 6.381752 + 2850 1.8901401 1.9353495 0.39057524 6.4417859 + 2860 1.872943 1.915215 0.39190057 6.5158585 + 2870 1.8732626 1.9181551 0.39474702 6.5269257 + 2880 1.8931021 1.9396049 0.39938934 6.467715 + 2890 1.9217069 1.9733171 0.40581935 6.3811936 + 2900 1.9452213 1.9949806 0.41374968 6.3217226 + 2910 1.9591065 2.0105363 0.42280483 6.3087055 + 2920 1.9649158 2.0234068 0.43256139 6.3353204 + 2930 1.9647653 2.0265233 0.4425691 6.3902862 + 2940 1.9623876 2.0281154 0.45237409 6.4560778 + 2950 1.9591057 2.0276078 0.46164197 6.5239614 + 2960 1.9556907 2.0254377 0.47016674 6.5883236 + 2970 1.9524475 2.0203546 0.47782337 6.6457078 + 2980 1.9556442 2.0212175 0.48459527 6.6731473 + 2990 1.9663638 2.0285202 0.49047217 6.667322 + 3000 1.976263 2.0326354 0.49540098 6.6601492 + 3010 1.9734917 2.0251301 0.49938916 6.6970878 + 3020 1.955368 1.9974693 0.50265656 6.7865104 + 3030 1.9476644 1.9780945 0.50564273 6.8327176 + 3040 1.9584769 1.9887952 0.50867872 6.8046262 + 3050 1.9705616 2.0030557 0.51168699 6.7669575 + 3060 1.9766986 2.0112576 0.51444822 6.74919 + 3070 1.9766671 2.0076853 0.51685838 6.7523339 + 3080 1.9763383 2.0045916 0.51896849 6.7532253 + 3090 1.9855877 2.0260371 0.52081441 6.7160131 + 3100 2.0011042 2.042205 0.52215192 6.653598 + 3110 2.0039819 2.0511266 0.52275172 6.6355885 + 3120 1.9958773 2.0457899 0.52253307 6.6565817 + 3130 1.9933925 2.04521 0.52158082 6.6543706 + 3140 1.9936643 2.0477262 0.51996279 6.639564 + 3150 1.9921223 2.0455965 0.51768794 6.6291901 + 3160 1.9914788 2.0365842 0.51483187 6.6154874 + 3170 1.9922866 2.0422451 0.51144091 6.5976334 + 3180 1.9872806 2.0376593 0.50747923 6.6043774 + 3190 1.9708577 2.0198422 0.50308657 6.6551127 + 3200 1.9534272 1.9982319 0.49857904 6.7093718 + 3210 1.9423425 1.9876311 0.49429833 6.7370529 + 3220 1.941974 1.984738 0.49043179 6.7218879 + 3230 1.9456357 1.9916666 0.48697785 6.6917144 + 3240 1.9392412 1.9874858 0.48388805 6.7004046 + 3250 1.9312152 1.9814714 0.4812083 6.7175714 + 3260 1.9364393 1.9840125 0.47897357 6.6870787 + 3270 1.9490184 1.9871802 0.47715672 6.6308261 + 3280 1.9578901 1.9917218 0.47568803 6.5896589 + 3290 1.9598612 1.9918098 0.47449561 6.5756965 + 3300 1.9538424 1.9845316 0.47357576 6.5931068 + 3310 1.944957 1.9676243 0.47302774 6.6211221 + 3320 1.9479975 1.9720828 0.47296613 6.6058089 + 3330 1.9569283 1.98719 0.47330356 6.5698601 + 3340 1.9558114 1.9861834 0.47383928 6.5729191 + 3350 1.9461606 1.9777192 0.47452365 6.6090135 + 3360 1.942095 1.9776297 0.47540879 6.6255417 + 3370 1.9482423 1.981145 0.47643851 6.6032207 + 3380 1.9564098 1.992645 0.47752314 6.5736007 + 3390 1.9607986 2.0006048 0.47852085 6.5587349 + 3400 1.9595637 2.0047228 0.47933656 6.5656692 + 3410 1.9628181 2.013785 0.47991082 6.5570579 + 3420 1.9698466 2.0200788 0.48018617 6.536373 + 3430 1.969877 2.0210764 0.48013786 6.543084 + 3440 1.96327 2.0103631 0.47979187 6.5761448 + 3450 1.9566516 1.9996494 0.47933398 6.6098616 + 3460 1.9511915 1.9976175 0.47891646 6.6401481 + 3470 1.9410601 1.9950284 0.47859124 6.6862584 + 3480 1.9307395 1.98193 0.47840998 6.7307929 + 3490 1.9206678 1.9678856 0.47853003 6.7702613 + 3500 1.9139405 1.955324 0.47914241 6.7934071 + 3510 1.9206383 1.9571761 0.48041531 6.763312 + 3520 1.9449301 1.9816996 0.4823109 6.6651452 + 3530 1.9752924 2.0115126 0.48452681 6.5438659 + 3540 1.9951599 2.037759 0.48660438 6.463461 + 3550 2.00071 2.0413872 0.48813252 6.4405933 + 3560 1.9939017 2.0277566 0.48901382 6.4684771 + 3570 1.9766844 2.0031366 0.48946452 6.5392906 + 3580 1.9600494 1.9790718 0.48988281 6.6106542 + 3590 1.9522334 1.9727673 0.49062615 6.6517495 + 3600 1.9522007 1.9829458 0.49183552 6.6635632 + 3610 1.9614098 1.9992781 0.49340617 6.6407777 + 3620 1.9739926 2.0159629 0.49511752 6.6062456 + 3630 1.9726539 2.0152219 0.49675445 6.6254361 + 3640 1.9613098 2.0017247 0.49829012 6.6828523 + 3650 1.9577727 2.0000723 0.49991877 6.7111789 + 3660 1.9626403 2.0037309 0.50175296 6.7072182 + 3670 1.9603974 1.9937256 0.50383808 6.7277464 + 3680 1.9532611 1.9846903 0.50638429 6.766139 + 3690 1.9541656 1.9798331 0.50962883 6.7752527 + 3700 1.9656726 1.9951191 0.51377056 6.7462001 + 3710 1.9834474 2.0193011 0.5187681 6.6957856 + 3720 2.0017373 2.0396413 0.52433682 6.6470375 + 3730 2.0109702 2.0469463 0.53011728 6.6363717 + 3740 2.0096858 2.0458572 0.53588234 6.6682278 + 3750 2.0066189 2.0519842 0.54153099 6.7085484 + 3760 2.0096126 2.0561094 0.54689937 6.7250789 + 3770 2.0117777 2.0668795 0.55183559 6.7400962 + 3780 2.0154601 2.0763941 0.55607392 6.7423369 + 3790 2.0313954 2.0972106 0.55930714 6.6920109 + 3800 2.0496133 2.1176374 0.56110467 6.6271089 + 3810 2.0553084 2.1205041 0.56098738 6.6034668 + 3820 2.0478771 2.1131255 0.5587031 6.6239896 + 3830 2.0342107 2.0991257 0.55418078 6.6632309 + 3840 2.0142205 2.0767165 0.54756321 6.7196407 + 3850 1.9879527 2.0516847 0.53919957 6.7932756 + 3860 1.9593315 2.0232738 0.52966136 6.8686983 + 3870 1.9362884 1.9952027 0.51970092 6.9156687 + 3880 1.9292997 1.9883081 0.50996282 6.8957696 + 3890 1.9372438 1.9978667 0.50073929 6.8160963 + 3900 1.949918 2.0107188 0.49208883 6.7186535 + 3910 1.9547594 2.0160936 0.48397839 6.6537348 + 3920 1.9543567 2.0191268 0.47640162 6.6136067 + 3930 1.9582199 2.0200359 0.46933873 6.5629726 + 3940 1.9644631 2.0304625 0.4627222 6.5077177 + 3950 1.9645882 2.0301829 0.45644411 6.4795258 + 3960 1.9546999 2.0197242 0.45050583 6.4943664 + 3970 1.9424307 2.0063453 0.44500625 6.5237707 + 3980 1.9281472 1.9910524 0.440105 6.5640156 + 3990 1.9168821 1.9763691 0.43594018 6.592621 + 4000 1.9150056 1.9752502 0.43256475 6.585564 +Loop time of 0.29535 on 4 procs for 2000 steps with 2775 atoms + +Performance: 585068.702 tau/day, 6771.628 timesteps/s, 18.791 Matom-step/s +98.4% CPU use with 4 MPI tasks x 1 OpenMP threads + +MPI task timing breakdown: +Section | min time | avg time | max time |%varavg| %total +--------------------------------------------------------------- +Pair | 0.11499 | 0.12105 | 0.12753 | 1.6 | 40.99 +Neigh | 0.015593 | 0.01655 | 0.017426 | 0.6 | 5.60 +Comm | 0.011343 | 0.020696 | 0.029105 | 5.0 | 7.01 +Output | 0.0076551 | 0.010557 | 0.01165 | 1.6 | 3.57 +Modify | 0.10677 | 0.11421 | 0.1196 | 1.4 | 38.67 +Other | | 0.01228 | | | 4.16 + +Nlocal: 693.75 ave 801 max 584 min +Histogram: 2 0 0 0 0 0 0 0 0 2 +Nghost: 256.25 ave 313 max 200 min +Histogram: 2 0 0 0 0 0 0 0 0 2 +Neighs: 6078.25 ave 7398 max 4746 min +Histogram: 2 0 0 0 0 0 0 0 0 2 + +Total # of neighbors = 24313 +Ave neighs/atom = 8.7614414 +Neighbor list builds = 75 +Dangerous builds = 0 +Total wall time: 0:00:00 diff --git a/examples/PACKAGES/flow_gauss/log.6Jul17.GD.g++.1 b/examples/PACKAGES/flow_gauss/log.6Jul17.GD.g++.1 deleted file mode 100644 index bb9167f490..0000000000 --- a/examples/PACKAGES/flow_gauss/log.6Jul17.GD.g++.1 +++ /dev/null @@ -1,909 +0,0 @@ -LAMMPS (6 Jul 2017) - using 1 OpenMP thread(s) per MPI task -#LAMMPS input script -#in.GD -#see README for details - -############################################################################### -#initialize variables -clear - using 1 OpenMP thread(s) per MPI task - -#frequency for outputting info (timesteps) -variable dump_rate equal 50 -variable thermo_rate equal 10 - -#equilibration time (timesteps) -variable equil equal 1000 - -#stabilization time (timesteps to reach steady-state) -variable stabil equal 1000 - -#data collection time (timesteps) -variable run equal 2000 - -#length of pipe -variable L equal 30 - -#width of pipe -variable d equal 20 - -#flux (mass/sigma*tau) -variable J equal 0.1 - -#simulation box dimensions -variable Lx equal 100 -variable Ly equal 40 - -#bulk fluid density -variable dens equal 0.8 - -#lattice spacing for wall atoms -variable aWall equal 1.0 #1.7472 - -#timestep -variable ts equal 0.001 - -#temperature -variable T equal 2.0 - -#thermostat damping constant -variable tdamp equal ${ts}*100 -variable tdamp equal 0.001*100 - -units lj -dimension 2 -atom_style atomic - - -############################################################################### -#create box - -#create lattice with the spacing aWall -variable rhoWall equal ${aWall}^(-2) -variable rhoWall equal 1^(-2) -lattice sq ${rhoWall} -lattice sq 1 -Lattice spacing in x,y,z = 1 1 1 - -#modify input dimensions to be multiples of aWall -variable L1 equal round($L/${aWall})*${aWall} -variable L1 equal round(30/${aWall})*${aWall} -variable L1 equal round(30/1)*${aWall} -variable L1 equal round(30/1)*1 -variable d1 equal round($d/${aWall})*${aWall} -variable d1 equal round(20/${aWall})*${aWall} -variable d1 equal round(20/1)*${aWall} -variable d1 equal round(20/1)*1 -variable Ly1 equal round(${Ly}/${aWall})*${aWall} -variable Ly1 equal round(40/${aWall})*${aWall} -variable Ly1 equal round(40/1)*${aWall} -variable Ly1 equal round(40/1)*1 -variable Lx1 equal round(${Lx}/${aWall})*${aWall} -variable Lx1 equal round(100/${aWall})*${aWall} -variable Lx1 equal round(100/1)*${aWall} -variable Lx1 equal round(100/1)*1 - -#create simulation box -variable lx2 equal ${Lx1}/2 -variable lx2 equal 100/2 -variable ly2 equal ${Ly1}/2 -variable ly2 equal 40/2 -region simbox block -${lx2} ${lx2} -${ly2} ${ly2} 0 0.1 units box -region simbox block -50 ${lx2} -${ly2} ${ly2} 0 0.1 units box -region simbox block -50 50 -${ly2} ${ly2} 0 0.1 units box -region simbox block -50 50 -20 ${ly2} 0 0.1 units box -region simbox block -50 50 -20 20 0 0.1 units box -create_box 2 simbox -Created orthogonal box = (-50 -20 0) to (50 20 0.1) - 1 by 1 by 1 MPI processor grid - -##################################################################### -#set up potential - -mass 1 1.0 #fluid atoms -mass 2 1.0 #wall atoms - -pair_style lj/cut 2.5 -pair_modify shift yes -pair_coeff 1 1 1.0 1.0 2.5 -pair_coeff 1 2 1.0 1.0 1.12246 -pair_coeff 2 2 0.0 0.0 - -neigh_modify exclude type 2 2 - -timestep ${ts} -timestep 0.001 - -##################################################################### -#create atoms - -#create wall atoms everywhere -create_atoms 2 box -Created 4000 atoms - -#define region which is "walled off" -variable dhalf equal ${d1}/2 -variable dhalf equal 20/2 -variable Lhalf equal ${L1}/2 -variable Lhalf equal 30/2 -region walltop block -${Lhalf} ${Lhalf} ${dhalf} EDGE -0.1 0.1 units box -region walltop block -15 ${Lhalf} ${dhalf} EDGE -0.1 0.1 units box -region walltop block -15 15 ${dhalf} EDGE -0.1 0.1 units box -region walltop block -15 15 10 EDGE -0.1 0.1 units box -region wallbot block -${Lhalf} ${Lhalf} EDGE -${dhalf} -0.1 0.1 units box -region wallbot block -15 ${Lhalf} EDGE -${dhalf} -0.1 0.1 units box -region wallbot block -15 15 EDGE -${dhalf} -0.1 0.1 units box -region wallbot block -15 15 EDGE -10 -0.1 0.1 units box -region outsidewall union 2 walltop wallbot side out - -#remove wall atoms outside wall region -group outside region outsidewall -3349 atoms in group outside -delete_atoms group outside -Deleted 3349 atoms, new total = 651 - -#remove wall atoms that aren't on edge of wall region -variable x1 equal ${Lhalf}-${aWall} -variable x1 equal 15-${aWall} -variable x1 equal 15-1 -variable y1 equal ${dhalf}+${aWall} -variable y1 equal 10+${aWall} -variable y1 equal 10+1 -region insideTop block -${x1} ${x1} ${y1} EDGE -0.1 0.1 units box -region insideTop block -14 ${x1} ${y1} EDGE -0.1 0.1 units box -region insideTop block -14 14 ${y1} EDGE -0.1 0.1 units box -region insideTop block -14 14 11 EDGE -0.1 0.1 units box -region insideBot block -${x1} ${x1} EDGE -${y1} -0.1 0.1 units box -region insideBot block -14 ${x1} EDGE -${y1} -0.1 0.1 units box -region insideBot block -14 14 EDGE -${y1} -0.1 0.1 units box -region insideBot block -14 14 EDGE -11 -0.1 0.1 units box -region insideWall union 2 insideTop insideBot -group insideWall region insideWall -551 atoms in group insideWall -delete_atoms group insideWall -Deleted 551 atoms, new total = 100 - -#define new lattice, to give correct fluid density -#y lattice const must be a multiple of aWall -variable atrue equal ${dens}^(-1/2) -variable atrue equal 0.8^(-1/2) -variable ay equal round(${atrue}/${aWall})*${aWall} -variable ay equal round(1.11803398874989/${aWall})*${aWall} -variable ay equal round(1.11803398874989/1)*${aWall} -variable ay equal round(1.11803398874989/1)*1 - -#choose x lattice const to give correct density -variable ax equal (${ay}*${dens})^(-1) -variable ax equal (1*${dens})^(-1) -variable ax equal (1*0.8)^(-1) - -#change Lx to be multiple of ax -variable Lx1 equal round(${Lx}/${ax})*${ax} -variable Lx1 equal round(100/${ax})*${ax} -variable Lx1 equal round(100/1.25)*${ax} -variable Lx1 equal round(100/1.25)*1.25 -variable lx2 equal ${Lx1}/2 -variable lx2 equal 100/2 -change_box all x final -${lx2} ${lx2} units box -change_box all x final -50 ${lx2} units box -change_box all x final -50 50 units box - orthogonal box = (-50 -20 0) to (50 20 0.1) - -#define new lattice -lattice custom ${dens} a1 ${ax} 0.0 0.0 a2 0.0 ${ay} 0.0 a3 0.0 0.0 1.0 basis 0.0 0.0 0.0 -lattice custom 0.8 a1 ${ax} 0.0 0.0 a2 0.0 ${ay} 0.0 a3 0.0 0.0 1.0 basis 0.0 0.0 0.0 -lattice custom 0.8 a1 1.25 0.0 0.0 a2 0.0 ${ay} 0.0 a3 0.0 0.0 1.0 basis 0.0 0.0 0.0 -lattice custom 0.8 a1 1.25 0.0 0.0 a2 0.0 1 0.0 a3 0.0 0.0 1.0 basis 0.0 0.0 0.0 -Lattice spacing in x,y,z = 1.25 1 1 - -#fill in rest of box with bulk particles -variable delta equal 0.001 -variable Ldelt equal ${Lhalf}+${delta} -variable Ldelt equal 15+${delta} -variable Ldelt equal 15+0.001 -variable dDelt equal ${dhalf}-${delta} -variable dDelt equal 10-${delta} -variable dDelt equal 10-0.001 -region left block EDGE -${Ldelt} EDGE EDGE -0.1 0.1 units box -region left block EDGE -15.001 EDGE EDGE -0.1 0.1 units box -region right block ${Ldelt} EDGE EDGE EDGE -0.1 0.1 units box -region right block 15.001 EDGE EDGE EDGE -0.1 0.1 units box -region pipe block -${Ldelt} ${Ldelt} -${dDelt} ${dDelt} -0.1 0.1 units box -region pipe block -15.001 ${Ldelt} -${dDelt} ${dDelt} -0.1 0.1 units box -region pipe block -15.001 15.001 -${dDelt} ${dDelt} -0.1 0.1 units box -region pipe block -15.001 15.001 -9.999 ${dDelt} -0.1 0.1 units box -region pipe block -15.001 15.001 -9.999 9.999 -0.1 0.1 units box - -region bulk union 3 left pipe right -create_atoms 1 region bulk -Created 2675 atoms - -group bulk type 1 -2675 atoms in group bulk -group wall type 2 -100 atoms in group wall - -#remove atoms that are too close to wall -delete_atoms overlap 0.9 bulk wall -Neighbor list info ... - update every 1 steps, delay 10 steps, check yes - max neighbors/atom: 2000, page size: 100000 - master list distance cutoff = 2.8 - ghost atom cutoff = 2.8 - binsize = 1.4, bins = 72 29 1 - 2 neighbor lists, perpetual/occasional/extra = 1 1 0 - (1) command delete_atoms, occasional - attributes: full, newton on - pair build: full/bin/atomonly - stencil: full/bin/2d - bin: standard - (2) pair lj/cut, perpetual - attributes: half, newton on - pair build: half/bin/atomonly/newton - stencil: half/bin/2d/newton - bin: standard -Deleted 0 atoms, new total = 2775 - -neighbor 0.3 bin -neigh_modify delay 0 every 1 check yes -neigh_modify exclude group wall wall - -velocity bulk create $T 78915 dist gaussian rot yes mom yes loop geom -velocity bulk create 2 78915 dist gaussian rot yes mom yes loop geom - -##################################################################### -#set up PUT -#see Evans and Morriss, Phys. Rev. Lett. 56(20) 1986, p. 2172 - -#average number of particles per box, Evans and Morriss used 2.0 -variable NperBox equal 8.0 - -#calculate box sizes -variable boxSide equal sqrt(${NperBox}/${dens}) -variable boxSide equal sqrt(8/${dens}) -variable boxSide equal sqrt(8/0.8) -variable nX equal round(lx/${boxSide}) -variable nX equal round(lx/3.16227766016838) -variable nY equal round(ly/${boxSide}) -variable nY equal round(ly/3.16227766016838) -variable dX equal lx/${nX} -variable dX equal lx/32 -variable dY equal ly/${nY} -variable dY equal ly/13 - -#temperature of fluid (excluding wall) -compute myT bulk temp - -#profile-unbiased temperature of fluid -compute myTp bulk temp/profile 1 1 0 xy ${nX} ${nY} -compute myTp bulk temp/profile 1 1 0 xy 32 ${nY} -compute myTp bulk temp/profile 1 1 0 xy 32 13 - -#thermo setup -thermo ${thermo_rate} -thermo 10 -thermo_style custom step c_myT c_myTp etotal press - -#dump initial configuration -# dump 55 all custom 1 all.init.lammpstrj id type x y z vx vy vz -# dump 56 wall custom 1 wall.init.lammpstrj id type x y z -# dump_modify 55 sort id -# dump_modify 56 sort id -run 0 -WARNING: No fixes defined, atoms won't move (../verlet.cpp:55) -Neighbor list info ... - update every 1 steps, delay 0 steps, check yes - max neighbors/atom: 2000, page size: 100000 - master list distance cutoff = 2.8 - ghost atom cutoff = 2.8 - binsize = 1.4, bins = 72 29 1 - 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/2d/newton - bin: standard -Per MPI rank memory allocation (min/avg/max) = 3.103 | 3.103 | 3.103 Mbytes -Step c_myT c_myTp TotEng Press - 0 2 2.0555109 0.77892922 7.3417096 -Loop time of 9.53674e-07 on 1 procs for 0 steps with 2775 atoms - -314.6% CPU use with 1 MPI tasks x 1 OpenMP threads - -MPI task timing breakdown: -Section | min time | avg time | max time |%varavg| %total ---------------------------------------------------------------- -Pair | 0 | 0 | 0 | 0.0 | 0.00 -Neigh | 0 | 0 | 0 | 0.0 | 0.00 -Comm | 0 | 0 | 0 | 0.0 | 0.00 -Output | 0 | 0 | 0 | 0.0 | 0.00 -Modify | 0 | 0 | 0 | 0.0 | 0.00 -Other | | 9.537e-07 | | |100.00 - -Nlocal: 2775 ave 2775 max 2775 min -Histogram: 1 0 0 0 0 0 0 0 0 0 -Nghost: 510 ave 510 max 510 min -Histogram: 1 0 0 0 0 0 0 0 0 0 -Neighs: 26406 ave 26406 max 26406 min -Histogram: 1 0 0 0 0 0 0 0 0 0 - -Total # of neighbors = 26406 -Ave neighs/atom = 9.51568 -Neighbor list builds = 0 -Dangerous builds = 0 -# undump 55 -# undump 56 - -##################################################################### -#equilibrate without GD - -fix nvt bulk nvt temp $T $T ${tdamp} -fix nvt bulk nvt temp 2 $T ${tdamp} -fix nvt bulk nvt temp 2 2 ${tdamp} -fix nvt bulk nvt temp 2 2 0.1 -fix_modify nvt temp myTp -WARNING: Temperature for fix modify is not for group all (../fix_nh.cpp:1395) -fix 2 bulk enforce2d - -run ${equil} -run 1000 -Per MPI rank memory allocation (min/avg/max) = 3.166 | 3.166 | 3.166 Mbytes -Step c_myT c_myTp TotEng Press - 0 2 2.0555109 0.77892922 7.3417096 - 10 1.9173594 1.9390034 0.77876976 7.6702228 - 20 1.7033394 1.6974676 0.77977799 8.5614784 - 30 1.5026161 1.4723993 0.78456655 9.4308258 - 40 1.4880481 1.4591602 0.79486693 9.6134304 - 50 1.6192437 1.6150635 0.81109069 9.2592835 - 60 1.7404087 1.7583444 0.82955456 8.952392 - 70 1.7757591 1.8006606 0.8452778 8.9717917 - 80 1.7573847 1.7813629 0.85769389 9.1936368 - 90 1.7491183 1.7726908 0.86882429 9.3712357 - 100 1.7798944 1.8079583 0.88029084 9.3871755 - 110 1.8440582 1.8793133 0.89259397 9.2582848 - 120 1.9191606 1.9673434 0.90533438 9.0680574 - 130 1.9883299 2.0484299 0.91755461 8.88117 - 140 2.0463366 2.1111872 0.92818114 8.7184178 - 150 2.0953769 2.167849 0.93639789 8.5713408 - 160 2.1442147 2.2216228 0.94145082 8.4082835 - 170 2.1797848 2.2631458 0.94246877 8.2767903 - 180 2.1863476 2.2700986 0.93873326 8.2311689 - 190 2.1832866 2.2710551 0.93003012 8.1959062 - 200 2.1937154 2.2868403 0.91642537 8.0842007 - 210 2.2022708 2.2915142 0.89824533 7.9575312 - 220 2.1884715 2.2770564 0.87677613 7.9000591 - 230 2.1671124 2.2496063 0.85409501 7.8673156 - 240 2.1560417 2.2379998 0.83167878 7.8003228 - 250 2.1421449 2.2240624 0.81004723 7.7491508 - 260 2.1172164 2.1971044 0.78931978 7.7457415 - 270 2.0856847 2.1672998 0.76956352 7.7719788 - 280 2.0670685 2.1449303 0.75073364 7.7524614 - 290 2.0639481 2.1428374 0.73258016 7.6727716 - 300 2.055776 2.1361719 0.7147669 7.6095248 - 310 2.038425 2.1209353 0.69722853 7.5797085 - 320 2.0203023 2.1066031 0.68006634 7.5521081 - 330 2.0118478 2.1039797 0.66330302 7.4877535 - 340 2.0159442 2.1096258 0.64673694 7.3761703 - 350 2.0166408 2.1075061 0.63020017 7.2788 - 360 2.0059407 2.0806316 0.61387618 7.2263941 - 370 1.9964281 2.0642074 0.59814148 7.1728041 - 380 1.9918446 2.0567527 0.58303017 7.101597 - 390 1.992835 2.0548138 0.56852431 7.0084774 - 400 2.0012934 2.0615016 0.55438401 6.8865948 - 410 2.0084291 2.073418 0.54034073 6.7697478 - 420 2.007464 2.0786717 0.52617041 6.6849032 - 430 1.9983712 2.0704366 0.51188183 6.6323103 - 440 1.9884651 2.0588515 0.49765394 6.5868356 - 450 1.982221 2.0467396 0.4837102 6.5311681 - 460 1.9738673 2.031238 0.47021649 6.4882783 - 470 1.9574246 2.0060447 0.45740021 6.4814923 - 480 1.9361065 1.9734507 0.44557947 6.4995199 - 490 1.9251024 1.9562469 0.43506067 6.4858343 - 500 1.9279545 1.9572145 0.42577835 6.4274765 - 510 1.9267504 1.9570246 0.41755013 6.3927027 - 520 1.9093405 1.9393872 0.41031829 6.4281888 - 530 1.8820555 1.9060756 0.40432569 6.5099401 - 540 1.86537 1.8912682 0.3999087 6.55843 - 550 1.8694252 1.9043192 0.39717519 6.5337875 - 560 1.8835224 1.9294105 0.39589322 6.4760141 - 570 1.8898719 1.9462433 0.39573596 6.4520041 - 580 1.8887698 1.9472764 0.39649878 6.4602989 - 590 1.8945125 1.9550624 0.39810844 6.4470226 - 600 1.9106571 1.9735939 0.40045321 6.3971026 - 610 1.9273243 1.98509 0.40330026 6.3474421 - 620 1.9351802 1.9888986 0.4064498 6.3340566 - 630 1.9337889 1.9846794 0.40981479 6.3610556 - 640 1.9257018 1.9757153 0.4134641 6.4184721 - 650 1.9204429 1.9718256 0.41750942 6.4679594 - 660 1.9220449 1.9701963 0.42202455 6.4919724 - 670 1.9230578 1.9707406 0.4270412 6.5178484 - 680 1.9204554 1.9740485 0.43255127 6.5572507 - 690 1.9201811 1.9762854 0.43847123 6.5869126 - 700 1.9271511 1.9867455 0.44474356 6.5882669 - 710 1.9418851 2.0042477 0.45120727 6.558573 - 720 1.9544547 2.0186724 0.4576061 6.5338329 - 730 1.9687971 2.0326169 0.46367507 6.4988775 - 740 1.9830308 2.0466267 0.46920367 6.4618136 - 750 1.9936981 2.0526606 0.47397868 6.4367349 - 760 2.0008431 2.0535449 0.47786748 6.4249001 - 770 1.9982133 2.0483219 0.48085757 6.4504786 - 780 1.9841544 2.0311693 0.48306488 6.5200512 - 790 1.9683122 2.0158738 0.48475632 6.5959263 - 800 1.9604618 2.003224 0.48619405 6.6392559 - 810 1.9629155 2.0075077 0.48756075 6.6406486 - 820 1.9683056 2.0110554 0.48883443 6.6269424 - 830 1.975409 2.0189161 0.48995399 6.6030215 - 840 1.9897264 2.035016 0.4907852 6.5485575 - 850 2.0094338 2.0555358 0.49104505 6.4719926 - 860 2.0217589 2.0643603 0.49040437 6.4233305 - 870 2.0147718 2.0641627 0.48866908 6.4491964 - 880 1.9883859 2.0324092 0.48592007 6.5488061 - 890 1.9625853 2.0028776 0.48263002 6.6452734 - 900 1.9520401 1.9889124 0.47925524 6.6808078 - 910 1.9559583 1.9952984 0.47597346 6.6573059 - 920 1.9657244 2.0083503 0.47268726 6.6073704 - 930 1.969288 2.0152339 0.4692054 6.5780416 - 940 1.9652206 2.0116384 0.4654438 6.5769812 - 950 1.9567495 1.9960693 0.46147541 6.5942022 - 960 1.9418452 1.980858 0.45753557 6.6369454 - 970 1.9247196 1.9585585 0.45390337 6.6888821 - 980 1.9128262 1.9481721 0.45090045 6.7198221 - 990 1.9167211 1.9451096 0.44869731 6.6912394 - 1000 1.935529 1.9662384 0.44728238 6.6079829 -Loop time of 1.307 on 1 procs for 1000 steps with 2775 atoms - -Performance: 66105.601 tau/day, 765.111 timesteps/s -98.7% CPU use with 1 MPI tasks x 1 OpenMP threads - -MPI task timing breakdown: -Section | min time | avg time | max time |%varavg| %total ---------------------------------------------------------------- -Pair | 0.7676 | 0.7676 | 0.7676 | 0.0 | 58.73 -Neigh | 0.088947 | 0.088947 | 0.088947 | 0.0 | 6.81 -Comm | 0.0094135 | 0.0094135 | 0.0094135 | 0.0 | 0.72 -Output | 0.019547 | 0.019547 | 0.019547 | 0.0 | 1.50 -Modify | 0.39755 | 0.39755 | 0.39755 | 0.0 | 30.42 -Other | | 0.02394 | | | 1.83 - -Nlocal: 2775 ave 2775 max 2775 min -Histogram: 1 0 0 0 0 0 0 0 0 0 -Nghost: 527 ave 527 max 527 min -Histogram: 1 0 0 0 0 0 0 0 0 0 -Neighs: 24332 ave 24332 max 24332 min -Histogram: 1 0 0 0 0 0 0 0 0 0 - -Total # of neighbors = 24332 -Ave neighs/atom = 8.76829 -Neighbor list builds = 38 -Dangerous builds = 0 - -##################################################################### -#initialize the COM velocity and run to achieve steady-state - -#calculate velocity to add: V=J/rho_total -variable Vadd equal $J*lx*ly/count(bulk) -variable Vadd equal 0.1*lx*ly/count(bulk) - -#first remove any COM velocity, then add back the streaming velocity -velocity bulk zero linear -velocity bulk set ${Vadd} 0.0 0.0 units box sum yes mom no -velocity bulk set 0.149532710280374 0.0 0.0 units box sum yes mom no - -fix GD bulk flow/gauss 1 0 0 #energy yes -#fix_modify GD energy yes - -run ${stabil} -run 1000 -Per MPI rank memory allocation (min/avg/max) = 3.166 | 3.166 | 3.166 Mbytes -Step c_myT c_myTp TotEng Press - 1000 1.9466974 1.9662384 0.45804438 6.615449 - 1010 1.9605467 1.9815754 0.45717241 6.5545496 - 1020 1.9560139 1.9823875 0.45660431 6.5672421 - 1030 1.9348326 1.9691606 0.45633148 6.6463667 - 1040 1.9167809 1.9449522 0.45657707 6.7139486 - 1050 1.9193541 1.943342 0.45767968 6.7014054 - 1060 1.9410751 1.9720491 0.45967742 6.6150379 - 1070 1.9658493 1.9964883 0.46221539 6.5178418 - 1080 1.9767205 2.0074304 0.46491236 6.4768594 - 1090 1.9714544 2.0003054 0.46759126 6.5026957 - 1100 1.9647035 1.9927455 0.4703109 6.5400181 - 1110 1.9657667 1.9959656 0.47317481 6.5519094 - 1120 1.9706062 1.9980802 0.476185 6.5512675 - 1130 1.9747655 2.0062292 0.47932281 6.554091 - 1140 1.9761245 2.0075076 0.48248327 6.5670381 - 1150 1.9744197 2.0073027 0.48562483 6.5914441 - 1160 1.9722698 2.0046687 0.48874207 6.6165575 - 1170 1.9692145 2.0013845 0.49187442 6.6438115 - 1180 1.9665609 1.9970724 0.49508053 6.6693821 - 1190 1.9625031 1.9908427 0.49843816 6.7002606 - 1200 1.960528 1.993084 0.50203044 6.7237076 - 1210 1.9649156 1.9981485 0.50587066 6.7217755 - 1220 1.9788059 2.0134511 0.50987442 6.6833452 - 1230 1.9952283 2.0343101 0.51379781 6.6340278 - 1240 2.0039391 2.0494196 0.51730872 6.6129751 - 1250 2.0019006 2.0526773 0.52014603 6.6320217 - 1260 1.9974025 2.0528914 0.52221385 6.6601786 - 1270 1.9953949 2.0561121 0.5234754 6.6796142 - 1280 1.9893864 2.0470375 0.5238632 6.7140134 - 1290 1.9694951 2.019253 0.5235093 6.798442 - 1300 1.9473901 1.9965919 0.52280384 6.8863369 - 1310 1.9511151 2.006161 0.52203882 6.8700917 - 1320 1.979341 2.0388959 0.52106938 6.7529595 - 1330 2.0073235 2.0720045 0.51935291 6.6297731 - 1340 2.0202482 2.0841419 0.51624273 6.55803 - 1350 2.0177489 2.0669046 0.51142591 6.5401753 - 1360 2.0069274 2.04717 0.50505824 6.5506533 - 1370 1.994854 2.0311383 0.49743042 6.5633001 - 1380 1.9793176 2.0077184 0.48890503 6.5859072 - 1390 1.9580907 1.9839831 0.48004316 6.6288992 - 1400 1.9415542 1.9594192 0.47143599 6.6534105 - 1410 1.9405188 1.9591825 0.46353105 6.620549 - 1420 1.9504784 1.9730647 0.45640199 6.5471784 - 1430 1.9594158 1.9819854 0.44995052 6.4802874 - 1440 1.9615108 1.9863792 0.44406411 6.44391 - 1450 1.9544127 1.9806249 0.43873409 6.4484818 - 1460 1.9384927 1.9614953 0.43408605 6.4905259 - 1470 1.9214711 1.9425515 0.43035972 6.5390434 - 1480 1.9170761 1.9300809 0.42775046 6.5409502 - 1490 1.9242904 1.9385731 0.42631007 6.5005057 - 1500 1.9307133 1.9446119 0.4258836 6.4660754 - 1510 1.9303576 1.9435389 0.42633976 6.4616415 - 1520 1.9248382 1.9408306 0.42765441 6.4832059 - 1530 1.9120794 1.9278123 0.42986958 6.5380951 - 1540 1.899122 1.9125029 0.4331459 6.5987181 - 1550 1.9030956 1.9187821 0.43765067 6.6012019 - 1560 1.9182961 1.9453782 0.44330842 6.5674222 - 1570 1.9272863 1.9613129 0.44971962 6.5619794 - 1580 1.931679 1.9698134 0.45643436 6.5780809 - 1590 1.9336692 1.9728684 0.46314752 6.6035675 - 1600 1.938895 1.9823104 0.46964519 6.6138411 - 1610 1.9510838 1.9937914 0.47568807 6.5916989 - 1620 1.9685387 2.0087314 0.48102339 6.5424432 - 1630 1.9894416 2.0295715 0.48539861 6.4757743 - 1640 1.9982699 2.0426949 0.48860411 6.4512418 - 1650 1.9901677 2.0363837 0.49062424 6.4879985 - 1660 1.9814216 2.0291326 0.49172203 6.5248034 - 1670 1.9812111 2.0293629 0.49218297 6.5253876 - 1680 1.9903906 2.0408376 0.49211747 6.4852787 - 1690 2.0015983 2.0538843 0.4914581 6.4325081 - 1700 2.009727 2.0503407 0.49011163 6.3878577 - 1710 2.0167822 2.0531002 0.4881688 6.3477054 - 1720 2.0189021 2.0445033 0.48564798 6.3273063 - 1730 2.0129713 2.0354734 0.48270666 6.3385541 - 1740 2.0048763 2.0199836 0.47950943 6.3587586 - 1750 1.9994843 2.0085942 0.47624908 6.3694119 - 1760 1.9940025 2.0072098 0.47305283 6.3816295 - 1770 1.9817431 1.9974066 0.46994486 6.4224295 - 1780 1.965171 1.9805421 0.4670779 6.4832371 - 1790 1.9474078 1.9662605 0.46466823 6.5516524 - 1800 1.9286009 1.9507751 0.46292015 6.6263366 - 1810 1.9168087 1.9437961 0.46199899 6.6759834 - 1820 1.9107555 1.9306323 0.46204129 6.7029857 - 1830 1.9135569 1.930819 0.46316484 6.6949737 - 1840 1.9345342 1.9553413 0.46532704 6.6178988 - 1850 1.9630349 1.9929548 0.46822932 6.5137866 - 1860 1.9820746 2.0188839 0.47135068 6.4489028 - 1870 1.9834959 2.0217145 0.47427805 6.4552721 - 1880 1.9731564 2.0120293 0.47692755 6.5100251 - 1890 1.9653605 2.0070624 0.47943307 6.5594235 - 1900 1.9630631 2.0095488 0.48192185 6.5912876 - 1910 1.9556778 2.0035006 0.48443107 6.6437189 - 1920 1.9408788 1.9828296 0.48710124 6.7228731 - 1930 1.9292393 1.9732376 0.49025327 6.7880112 - 1940 1.9263081 1.9708942 0.49416086 6.8162477 - 1950 1.9358375 1.976323 0.49899895 6.7946964 - 1960 1.9520543 1.9936542 0.50485961 6.7467481 - 1970 1.9709064 2.0108957 0.51165586 6.6909455 - 1980 1.9940026 2.0375428 0.51918913 6.6250463 - 1990 2.0171261 2.0646948 0.52705638 6.5649879 - 2000 2.0302713 2.0802515 0.53472229 6.5470853 -Loop time of 1.34877 on 1 procs for 1000 steps with 2775 atoms - -Performance: 64058.154 tau/day, 741.414 timesteps/s -98.7% CPU use with 1 MPI tasks x 1 OpenMP threads - -MPI task timing breakdown: -Section | min time | avg time | max time |%varavg| %total ---------------------------------------------------------------- -Pair | 0.77091 | 0.77091 | 0.77091 | 0.0 | 57.16 -Neigh | 0.085835 | 0.085835 | 0.085835 | 0.0 | 6.36 -Comm | 0.0093472 | 0.0093472 | 0.0093472 | 0.0 | 0.69 -Output | 0.019047 | 0.019047 | 0.019047 | 0.0 | 1.41 -Modify | 0.43949 | 0.43949 | 0.43949 | 0.0 | 32.58 -Other | | 0.02415 | | | 1.79 - -Nlocal: 2775 ave 2775 max 2775 min -Histogram: 1 0 0 0 0 0 0 0 0 0 -Nghost: 530 ave 530 max 530 min -Histogram: 1 0 0 0 0 0 0 0 0 0 -Neighs: 24404 ave 24404 max 24404 min -Histogram: 1 0 0 0 0 0 0 0 0 0 - -Total # of neighbors = 24404 -Ave neighs/atom = 8.79423 -Neighbor list builds = 36 -Dangerous builds = 0 - -##################################################################### -#collect data - -#print the applied force and total flux to ensure conservation of Jx -variable Fapp equal f_GD[1] -compute vxBulk bulk reduce sum vx -compute vyBulk bulk reduce sum vy -variable invVol equal 1.0/(lx*ly) -variable jx equal c_vxBulk*${invVol} -variable jx equal c_vxBulk*0.00025 -variable jy equal c_vyBulk*${invVol} -variable jy equal c_vyBulk*0.00025 -variable curr_step equal step -variable p_Fapp format Fapp %.3f -variable p_jx format jx %.5g -variable p_jy format jy %.5g -fix print_vCOM all print ${dump_rate} "${curr_step} ${p_Fapp} ${p_jx} ${p_jy}" file GD.out screen no title "timestep Fapp Jx Jy" -fix print_vCOM all print 50 "${curr_step} ${p_Fapp} ${p_jx} ${p_jy}" file GD.out screen no title "timestep Fapp Jx Jy" - -#compute IK1 pressure profile -#see Todd, Evans, and Davis, Phys. Rev. E 52(2) 1995, p. 1627 -#use profile-unbiased temperature to remove the streaming velocity -#from the kinetic part of the pressure -compute spa bulk stress/atom myTp - -#for the pressure profile, use the same grid as the PUT -compute chunkX bulk chunk/atom bin/1d x lower ${dX} units box -compute chunkX bulk chunk/atom bin/1d x lower 3.125 units box - -#output pressure profile and other profiles -#the pressure profile is (-1/2V)*(c_spa[1] + c_spa[2]), where -#V is the volume of a slice -fix profiles bulk ave/chunk 1 1 ${dump_rate} chunkX vx density/mass c_spa[1] c_spa[2] file x_profiles ave running overwrite -fix profiles bulk ave/chunk 1 1 50 chunkX vx density/mass c_spa[1] c_spa[2] file x_profiles ave running overwrite - -#compute velocity profile across the pipe with a finer grid -variable dYnew equal ${dY}/10 -variable dYnew equal 3.07692307692308/10 -compute chunkY bulk chunk/atom bin/1d y center ${dYnew} units box region pipe -compute chunkY bulk chunk/atom bin/1d y center 0.307692307692308 units box region pipe -fix velYprof bulk ave/chunk 1 1 ${dump_rate} chunkY vx file Vy_profile ave running overwrite -fix velYprof bulk ave/chunk 1 1 50 chunkY vx file Vy_profile ave running overwrite - -#full trajectory -# dump 7 bulk custom ${dump_rate} bulk.lammpstrj id type x y z -# dump_modify 7 sort id - -run ${run} -run 2000 -Per MPI rank memory allocation (min/avg/max) = 5.174 | 5.174 | 5.174 Mbytes -Step c_myT c_myTp TotEng Press - 2000 2.0302713 2.0802515 0.53472229 6.5470853 - 2010 2.0303419 2.0806129 0.54177821 6.5808527 - 2020 2.0245167 2.0792991 0.54803523 6.6381758 - 2030 2.0169072 2.065404 0.55345227 6.7008962 - 2040 2.0052526 2.0513817 0.55818432 6.7755868 - 2050 1.9953625 2.0366564 0.56245299 6.8382569 - 2060 2.0003667 2.0462109 0.56649798 6.8390557 - 2070 2.0238288 2.0834553 0.57023651 6.7637821 - 2080 2.045765 2.1173867 0.5730944 6.6861321 - 2090 2.0563925 2.1370313 0.57430831 6.6422581 - 2100 2.0620437 2.1480293 0.57319824 6.6080678 - 2110 2.0584437 2.1473173 0.56913597 6.5969671 - 2120 2.0532825 2.1393006 0.56154606 6.5799417 - 2130 2.0450143 2.1234905 0.55009479 6.5616931 - 2140 2.0229537 2.1004507 0.53511912 6.5854627 - 2150 1.9832556 2.0554119 0.51812599 6.6700591 - 2160 1.9444027 2.0110758 0.50163049 6.7534263 - 2170 1.9267473 1.9904528 0.48759542 6.76469 - 2180 1.9262232 1.9809353 0.47662199 6.7188048 - 2190 1.9359331 1.9854626 0.46836289 6.6406985 - 2200 1.9530728 1.9971865 0.4620366 6.5409943 - 2210 1.9657099 2.0056761 0.45692542 6.4639397 - 2220 1.9661008 2.0046161 0.45253504 6.4388081 - 2230 1.9574696 1.9947839 0.44864257 6.4528687 - 2240 1.9522284 1.9922663 0.44518111 6.4584458 - 2250 1.9518203 1.9950044 0.44206844 6.4491722 - 2260 1.9527908 1.9989603 0.4391804 6.4377912 - 2270 1.9452231 1.9932538 0.43643529 6.4607516 - 2280 1.9249341 1.9759145 0.43392742 6.5320897 - 2290 1.9087464 1.960985 0.43186869 6.5875176 - 2300 1.9103289 1.964731 0.43039882 6.5765021 - 2310 1.9182062 1.9783814 0.4294628 6.5434488 - 2320 1.9204281 1.9796609 0.42889381 6.5351629 - 2330 1.916279 1.9720659 0.42866391 6.5562619 - 2340 1.9062866 1.9587628 0.42890166 6.6033936 - 2350 1.9024117 1.9566812 0.42979475 6.6297969 - 2360 1.908153 1.960687 0.43141898 6.6215148 - 2370 1.9115944 1.9663337 0.43376668 6.6236491 - 2380 1.9086193 1.9637867 0.4367911 6.6529568 - 2390 1.9039907 1.9610268 0.44053991 6.6926343 - 2400 1.9034944 1.9609406 0.44508818 6.7193441 - 2410 1.9151521 1.9753641 0.4504458 6.7015957 - 2420 1.9314517 1.9925924 0.45644382 6.6669864 - 2430 1.9433933 2.0062001 0.46277215 6.6481527 - 2440 1.9504631 2.0087015 0.46917209 6.6475757 - 2450 1.9550092 2.0094957 0.47550077 6.6556459 - 2460 1.9609689 2.0147997 0.48170141 6.6568282 - 2470 1.9730726 2.0328127 0.48763131 6.6337545 - 2480 1.9838562 2.0466643 0.49303443 6.6143423 - 2490 1.9862031 2.0473388 0.49767532 6.6245587 - 2500 1.9817565 2.0455432 0.50152131 6.6573893 - 2510 1.9785788 2.0423176 0.50460561 6.6808042 - 2520 1.9823006 2.0505106 0.50696374 6.6726698 - 2530 1.9907178 2.0553736 0.50852885 6.6402082 - 2540 2.0005205 2.0690408 0.50919421 6.5966469 - 2550 2.0079727 2.0809816 0.50872954 6.5568419 - 2560 2.0133128 2.096271 0.50682742 6.5199915 - 2570 2.0141298 2.0990846 0.50314491 6.4951991 - 2580 2.0048768 2.0874319 0.49750096 6.5025454 - 2590 1.9876498 2.0638834 0.4900201 6.5333038 - 2600 1.9720479 2.0474479 0.48105263 6.5527157 - 2610 1.9596324 2.0355764 0.4710001 6.5547867 - 2620 1.9439039 2.0106405 0.46046644 6.5646889 - 2630 1.9321714 1.9924346 0.45021207 6.5589454 - 2640 1.9349378 1.9923889 0.44082833 6.5012762 - 2650 1.9448459 2.0069955 0.43251999 6.4228945 - 2660 1.9446852 2.0050346 0.42525857 6.3921645 - 2670 1.9325594 1.9884937 0.41913362 6.4169726 - 2680 1.9121687 1.9606084 0.41434428 6.4821267 - 2690 1.8923613 1.9339385 0.41105831 6.5517615 - 2700 1.8807238 1.9191801 0.40933203 6.5949447 - 2710 1.8797367 1.918758 0.40906826 6.6001309 - 2720 1.8852961 1.9225996 0.41005611 6.58191 - 2730 1.8937478 1.9357751 0.41204348 6.5541946 - 2740 1.9019279 1.9449374 0.41476104 6.5278575 - 2750 1.9134396 1.9614415 0.41800066 6.4890769 - 2760 1.9339551 1.9913779 0.42150554 6.4159805 - 2770 1.9597826 2.0220988 0.42487614 6.3232273 - 2780 1.9753466 2.0414907 0.42771704 6.2715489 - 2790 1.9720423 2.0402016 0.42976012 6.2949288 - 2800 1.9512893 2.0172711 0.43109201 6.3878056 - 2810 1.9232302 1.9870212 0.4320928 6.5101822 - 2820 1.9026913 1.959286 0.43326424 6.6024967 - 2830 1.9033802 1.9621601 0.43500785 6.6114274 - 2840 1.9214292 1.9833838 0.43733454 6.5508757 - 2850 1.9440563 2.0087358 0.43995473 6.4713496 - 2860 1.9589136 2.0211107 0.44250821 6.4232961 - 2870 1.9588429 2.022232 0.44477492 6.4355861 - 2880 1.9456751 2.0009513 0.44676532 6.5021746 - 2890 1.9269155 1.9782929 0.44877858 6.5926531 - 2900 1.9125262 1.9554653 0.45121196 6.6657808 - 2910 1.9187855 1.9572583 0.45438665 6.6589954 - 2920 1.9416112 1.9784518 0.45839212 6.5888253 - 2930 1.9613579 1.9975032 0.46305788 6.5317424 - 2940 1.9711529 2.0102501 0.46812715 6.5148943 - 2950 1.9707865 2.0133283 0.47345305 6.5389543 - 2960 1.9732526 2.0170219 0.47898306 6.5537092 - 2970 1.9871126 2.0282309 0.48465048 6.5273492 - 2980 1.9953449 2.0404164 0.49032615 6.5227325 - 2990 1.9909136 2.037246 0.49581423 6.5664662 - 3000 1.9872474 2.0307896 0.5011051 6.6060698 - 3010 1.9944885 2.0457308 0.5062755 6.6031811 - 3020 2.0103461 2.0599491 0.51116655 6.5654871 - 3030 2.0240275 2.077342 0.5154921 6.5358852 - 3040 2.0205953 2.0704954 0.51898871 6.5708937 - 3050 2.0032184 2.0463036 0.52167438 6.657741 - 3060 1.9889341 2.0265284 0.52385964 6.7329171 - 3070 1.9795143 2.0201081 0.52588914 6.7881407 - 3080 1.9713362 2.0123964 0.52797238 6.8362858 - 3090 1.9692592 2.0106467 0.53025538 6.8616268 - 3100 1.9722487 2.0259566 0.53277635 6.8689898 - 3110 1.9703322 2.0314028 0.53541462 6.895271 - 3120 1.9594359 2.0217586 0.53808512 6.954362 - 3130 1.9524729 2.0148628 0.5409094 6.9965233 - 3140 1.9630381 2.0260807 0.54400259 6.968082 - 3150 1.9902598 2.0549364 0.54720142 6.8698796 - 3160 2.029715 2.0923999 0.54995378 6.7193678 - 3170 2.0581544 2.1137995 0.55150021 6.6053728 - 3180 2.0590739 2.1156535 0.55123668 6.5919337 - 3190 2.0400682 2.0904721 0.54894762 6.6505757 - 3200 2.0211594 2.0682597 0.54484887 6.7046468 - 3210 2.012712 2.0573114 0.53922056 6.7130909 - 3220 2.0102377 2.0554701 0.53219251 6.6919068 - 3230 2.0017671 2.0505068 0.52386898 6.6867054 - 3240 1.9854941 2.0308454 0.51458791 6.7051085 - 3250 1.9767009 2.0187664 0.50486784 6.6916859 - 3260 1.9771733 2.0186148 0.49510721 6.6424305 - 3270 1.974003 2.0136039 0.48556818 6.6078903 - 3280 1.9627665 1.9989122 0.47654147 6.6067904 - 3290 1.9491247 1.9826247 0.46834865 6.6186709 - 3300 1.9414093 1.9724941 0.4612122 6.6119543 - 3310 1.9433901 1.9715482 0.45518879 6.570612 - 3320 1.9518837 1.9872717 0.45010165 6.5057947 - 3330 1.9603874 1.9957995 0.44566728 6.4428221 - 3340 1.9615962 1.9945224 0.44167201 6.4099339 - 3350 1.955918 1.9882866 0.4380303 6.4070811 - 3360 1.9463445 1.9763654 0.43480086 6.4241178 - 3370 1.9411187 1.9683081 0.4320639 6.4296577 - 3380 1.9407224 1.9580074 0.42991627 6.4210217 - 3390 1.9402479 1.9530447 0.42850635 6.4170536 - 3400 1.9451337 1.9555771 0.42787382 6.3990336 - 3410 1.9475586 1.9612432 0.42797178 6.3953251 - 3420 1.9434927 1.960532 0.4286887 6.4210681 - 3430 1.9339054 1.9516935 0.43003682 6.4707071 - 3440 1.9234014 1.9464343 0.43214965 6.5248205 - 3450 1.9191846 1.9444777 0.43516361 6.5558451 - 3460 1.923218 1.9594606 0.43915611 6.5549213 - 3470 1.9328953 1.9792053 0.44397878 6.5327637 - 3480 1.9466227 1.9997841 0.44940599 6.4954965 - 3490 1.9672374 2.0323219 0.45511091 6.4358811 - 3500 1.9799622 2.0479841 0.46061029 6.4100217 - 3510 1.97942 2.0493411 0.46551964 6.4368108 - 3520 1.9725674 2.0389602 0.46976379 6.4892049 - 3530 1.9716429 2.0389798 0.47344292 6.5200899 - 3540 1.9789254 2.0486162 0.47659268 6.5198212 - 3550 1.9872455 2.0577517 0.47908145 6.5144586 - 3560 1.9808834 2.0545963 0.48076562 6.5633282 - 3570 1.9637165 2.0335394 0.4816783 6.6519124 - 3580 1.9407948 2.0067763 0.48212406 6.7605224 - 3590 1.9226532 1.9825887 0.482523 6.8486041 - 3600 1.9135067 1.9700999 0.48328349 6.8977859 - 3610 1.9157516 1.9720028 0.48470695 6.8977759 - 3620 1.9328644 2.0001154 0.48688778 6.8361569 - 3630 1.9568208 2.0243053 0.48963934 6.7442107 - 3640 1.9824587 2.0569223 0.49259174 6.6452535 - 3650 1.9934906 2.0686357 0.49529039 6.6020218 - 3660 1.9996281 2.0747054 0.49732231 6.5808905 - 3670 2.0038801 2.0772777 0.49838834 6.5691351 - 3680 1.9941342 2.0712365 0.49826732 6.6088108 - 3690 1.9762631 2.0486045 0.49689109 6.6739003 - 3700 1.9667284 2.034939 0.49438991 6.7010266 - 3710 1.9615089 2.0168112 0.49093736 6.7040385 - 3720 1.9613068 2.014749 0.48673789 6.6813041 - 3730 1.9731234 2.0290151 0.48175562 6.6096756 - 3740 1.9829764 2.0461907 0.47575174 6.5424752 - 3750 1.9792839 2.0454423 0.4685271 6.5237752 - 3760 1.9599692 2.0287015 0.46022485 6.5616271 - 3770 1.935975 2.0000948 0.45138017 6.6136471 - 3780 1.9236713 1.9834802 0.44262437 6.6187463 - 3790 1.9268004 1.9875324 0.43430113 6.5632772 - 3800 1.932601 1.9872595 0.42649564 6.4984765 - 3810 1.9322506 1.9814946 0.41928856 6.4617054 - 3820 1.9245737 1.9712821 0.4128224 6.461378 - 3830 1.9148568 1.9555602 0.40721003 6.4774474 - 3840 1.9049961 1.9457058 0.4026118 6.5029211 - 3850 1.8915137 1.9265199 0.39914962 6.5483592 - 3860 1.8784768 1.9058055 0.39700153 6.5962113 - 3870 1.8755236 1.9045158 0.39632769 6.6079033 - 3880 1.8841415 1.9140314 0.39710038 6.5777071 - 3890 1.8958027 1.9331148 0.39918951 6.5359786 - 3900 1.9064085 1.948805 0.40238576 6.4998591 - 3910 1.9185092 1.9675732 0.40647523 6.4610682 - 3920 1.9342595 1.9933225 0.41115392 6.4122308 - 3930 1.9482664 2.007614 0.41603495 6.373684 - 3940 1.9557759 2.0161573 0.42084462 6.3636707 - 3950 1.9573687 2.016612 0.42540421 6.3804123 - 3960 1.9486354 1.9998027 0.42974612 6.4404943 - 3970 1.936214 1.980721 0.43412037 6.5176787 - 3980 1.9274292 1.9595259 0.43885103 6.5846211 - 3990 1.9233082 1.953436 0.44425085 6.6354275 - 4000 1.9289165 1.9522097 0.45042645 6.6513836 -Loop time of 2.49114 on 1 procs for 2000 steps with 2775 atoms - -Performance: 69365.902 tau/day, 802.846 timesteps/s -98.9% CPU use with 1 MPI tasks x 1 OpenMP threads - -MPI task timing breakdown: -Section | min time | avg time | max time |%varavg| %total ---------------------------------------------------------------- -Pair | 1.4257 | 1.4257 | 1.4257 | 0.0 | 57.23 -Neigh | 0.15501 | 0.15501 | 0.15501 | 0.0 | 6.22 -Comm | 0.017206 | 0.017206 | 0.017206 | 0.0 | 0.69 -Output | 0.034183 | 0.034183 | 0.034183 | 0.0 | 1.37 -Modify | 0.81531 | 0.81531 | 0.81531 | 0.0 | 32.73 -Other | | 0.04374 | | | 1.76 - -Nlocal: 2775 ave 2775 max 2775 min -Histogram: 1 0 0 0 0 0 0 0 0 0 -Nghost: 517 ave 517 max 517 min -Histogram: 1 0 0 0 0 0 0 0 0 0 -Neighs: 24366 ave 24366 max 24366 min -Histogram: 1 0 0 0 0 0 0 0 0 0 - -Total # of neighbors = 24366 -Ave neighs/atom = 8.78054 -Neighbor list builds = 72 -Dangerous builds = 0 - -Please see the log.cite file for references relevant to this simulation - -Total wall time: 0:00:05 diff --git a/examples/PACKAGES/flow_gauss/log.6Jul17.GD.g++.4 b/examples/PACKAGES/flow_gauss/log.6Jul17.GD.g++.4 deleted file mode 100644 index 6171c0da5c..0000000000 --- a/examples/PACKAGES/flow_gauss/log.6Jul17.GD.g++.4 +++ /dev/null @@ -1,909 +0,0 @@ -LAMMPS (6 Jul 2017) - using 1 OpenMP thread(s) per MPI task -#LAMMPS input script -#in.GD -#see README for details - -############################################################################### -#initialize variables -clear - using 1 OpenMP thread(s) per MPI task - -#frequency for outputting info (timesteps) -variable dump_rate equal 50 -variable thermo_rate equal 10 - -#equilibration time (timesteps) -variable equil equal 1000 - -#stabilization time (timesteps to reach steady-state) -variable stabil equal 1000 - -#data collection time (timesteps) -variable run equal 2000 - -#length of pipe -variable L equal 30 - -#width of pipe -variable d equal 20 - -#flux (mass/sigma*tau) -variable J equal 0.1 - -#simulation box dimensions -variable Lx equal 100 -variable Ly equal 40 - -#bulk fluid density -variable dens equal 0.8 - -#lattice spacing for wall atoms -variable aWall equal 1.0 #1.7472 - -#timestep -variable ts equal 0.001 - -#temperature -variable T equal 2.0 - -#thermostat damping constant -variable tdamp equal ${ts}*100 -variable tdamp equal 0.001*100 - -units lj -dimension 2 -atom_style atomic - - -############################################################################### -#create box - -#create lattice with the spacing aWall -variable rhoWall equal ${aWall}^(-2) -variable rhoWall equal 1^(-2) -lattice sq ${rhoWall} -lattice sq 1 -Lattice spacing in x,y,z = 1 1 1 - -#modify input dimensions to be multiples of aWall -variable L1 equal round($L/${aWall})*${aWall} -variable L1 equal round(30/${aWall})*${aWall} -variable L1 equal round(30/1)*${aWall} -variable L1 equal round(30/1)*1 -variable d1 equal round($d/${aWall})*${aWall} -variable d1 equal round(20/${aWall})*${aWall} -variable d1 equal round(20/1)*${aWall} -variable d1 equal round(20/1)*1 -variable Ly1 equal round(${Ly}/${aWall})*${aWall} -variable Ly1 equal round(40/${aWall})*${aWall} -variable Ly1 equal round(40/1)*${aWall} -variable Ly1 equal round(40/1)*1 -variable Lx1 equal round(${Lx}/${aWall})*${aWall} -variable Lx1 equal round(100/${aWall})*${aWall} -variable Lx1 equal round(100/1)*${aWall} -variable Lx1 equal round(100/1)*1 - -#create simulation box -variable lx2 equal ${Lx1}/2 -variable lx2 equal 100/2 -variable ly2 equal ${Ly1}/2 -variable ly2 equal 40/2 -region simbox block -${lx2} ${lx2} -${ly2} ${ly2} 0 0.1 units box -region simbox block -50 ${lx2} -${ly2} ${ly2} 0 0.1 units box -region simbox block -50 50 -${ly2} ${ly2} 0 0.1 units box -region simbox block -50 50 -20 ${ly2} 0 0.1 units box -region simbox block -50 50 -20 20 0 0.1 units box -create_box 2 simbox -Created orthogonal box = (-50 -20 0) to (50 20 0.1) - 4 by 1 by 1 MPI processor grid - -##################################################################### -#set up potential - -mass 1 1.0 #fluid atoms -mass 2 1.0 #wall atoms - -pair_style lj/cut 2.5 -pair_modify shift yes -pair_coeff 1 1 1.0 1.0 2.5 -pair_coeff 1 2 1.0 1.0 1.12246 -pair_coeff 2 2 0.0 0.0 - -neigh_modify exclude type 2 2 - -timestep ${ts} -timestep 0.001 - -##################################################################### -#create atoms - -#create wall atoms everywhere -create_atoms 2 box -Created 4000 atoms - -#define region which is "walled off" -variable dhalf equal ${d1}/2 -variable dhalf equal 20/2 -variable Lhalf equal ${L1}/2 -variable Lhalf equal 30/2 -region walltop block -${Lhalf} ${Lhalf} ${dhalf} EDGE -0.1 0.1 units box -region walltop block -15 ${Lhalf} ${dhalf} EDGE -0.1 0.1 units box -region walltop block -15 15 ${dhalf} EDGE -0.1 0.1 units box -region walltop block -15 15 10 EDGE -0.1 0.1 units box -region wallbot block -${Lhalf} ${Lhalf} EDGE -${dhalf} -0.1 0.1 units box -region wallbot block -15 ${Lhalf} EDGE -${dhalf} -0.1 0.1 units box -region wallbot block -15 15 EDGE -${dhalf} -0.1 0.1 units box -region wallbot block -15 15 EDGE -10 -0.1 0.1 units box -region outsidewall union 2 walltop wallbot side out - -#remove wall atoms outside wall region -group outside region outsidewall -3349 atoms in group outside -delete_atoms group outside -Deleted 3349 atoms, new total = 651 - -#remove wall atoms that aren't on edge of wall region -variable x1 equal ${Lhalf}-${aWall} -variable x1 equal 15-${aWall} -variable x1 equal 15-1 -variable y1 equal ${dhalf}+${aWall} -variable y1 equal 10+${aWall} -variable y1 equal 10+1 -region insideTop block -${x1} ${x1} ${y1} EDGE -0.1 0.1 units box -region insideTop block -14 ${x1} ${y1} EDGE -0.1 0.1 units box -region insideTop block -14 14 ${y1} EDGE -0.1 0.1 units box -region insideTop block -14 14 11 EDGE -0.1 0.1 units box -region insideBot block -${x1} ${x1} EDGE -${y1} -0.1 0.1 units box -region insideBot block -14 ${x1} EDGE -${y1} -0.1 0.1 units box -region insideBot block -14 14 EDGE -${y1} -0.1 0.1 units box -region insideBot block -14 14 EDGE -11 -0.1 0.1 units box -region insideWall union 2 insideTop insideBot -group insideWall region insideWall -551 atoms in group insideWall -delete_atoms group insideWall -Deleted 551 atoms, new total = 100 - -#define new lattice, to give correct fluid density -#y lattice const must be a multiple of aWall -variable atrue equal ${dens}^(-1/2) -variable atrue equal 0.8^(-1/2) -variable ay equal round(${atrue}/${aWall})*${aWall} -variable ay equal round(1.11803398874989/${aWall})*${aWall} -variable ay equal round(1.11803398874989/1)*${aWall} -variable ay equal round(1.11803398874989/1)*1 - -#choose x lattice const to give correct density -variable ax equal (${ay}*${dens})^(-1) -variable ax equal (1*${dens})^(-1) -variable ax equal (1*0.8)^(-1) - -#change Lx to be multiple of ax -variable Lx1 equal round(${Lx}/${ax})*${ax} -variable Lx1 equal round(100/${ax})*${ax} -variable Lx1 equal round(100/1.25)*${ax} -variable Lx1 equal round(100/1.25)*1.25 -variable lx2 equal ${Lx1}/2 -variable lx2 equal 100/2 -change_box all x final -${lx2} ${lx2} units box -change_box all x final -50 ${lx2} units box -change_box all x final -50 50 units box - orthogonal box = (-50 -20 0) to (50 20 0.1) - -#define new lattice -lattice custom ${dens} a1 ${ax} 0.0 0.0 a2 0.0 ${ay} 0.0 a3 0.0 0.0 1.0 basis 0.0 0.0 0.0 -lattice custom 0.8 a1 ${ax} 0.0 0.0 a2 0.0 ${ay} 0.0 a3 0.0 0.0 1.0 basis 0.0 0.0 0.0 -lattice custom 0.8 a1 1.25 0.0 0.0 a2 0.0 ${ay} 0.0 a3 0.0 0.0 1.0 basis 0.0 0.0 0.0 -lattice custom 0.8 a1 1.25 0.0 0.0 a2 0.0 1 0.0 a3 0.0 0.0 1.0 basis 0.0 0.0 0.0 -Lattice spacing in x,y,z = 1.25 1 1 - -#fill in rest of box with bulk particles -variable delta equal 0.001 -variable Ldelt equal ${Lhalf}+${delta} -variable Ldelt equal 15+${delta} -variable Ldelt equal 15+0.001 -variable dDelt equal ${dhalf}-${delta} -variable dDelt equal 10-${delta} -variable dDelt equal 10-0.001 -region left block EDGE -${Ldelt} EDGE EDGE -0.1 0.1 units box -region left block EDGE -15.001 EDGE EDGE -0.1 0.1 units box -region right block ${Ldelt} EDGE EDGE EDGE -0.1 0.1 units box -region right block 15.001 EDGE EDGE EDGE -0.1 0.1 units box -region pipe block -${Ldelt} ${Ldelt} -${dDelt} ${dDelt} -0.1 0.1 units box -region pipe block -15.001 ${Ldelt} -${dDelt} ${dDelt} -0.1 0.1 units box -region pipe block -15.001 15.001 -${dDelt} ${dDelt} -0.1 0.1 units box -region pipe block -15.001 15.001 -9.999 ${dDelt} -0.1 0.1 units box -region pipe block -15.001 15.001 -9.999 9.999 -0.1 0.1 units box - -region bulk union 3 left pipe right -create_atoms 1 region bulk -Created 2675 atoms - -group bulk type 1 -2675 atoms in group bulk -group wall type 2 -100 atoms in group wall - -#remove atoms that are too close to wall -delete_atoms overlap 0.9 bulk wall -Neighbor list info ... - update every 1 steps, delay 10 steps, check yes - max neighbors/atom: 2000, page size: 100000 - master list distance cutoff = 2.8 - ghost atom cutoff = 2.8 - binsize = 1.4, bins = 72 29 1 - 2 neighbor lists, perpetual/occasional/extra = 1 1 0 - (1) command delete_atoms, occasional - attributes: full, newton on - pair build: full/bin/atomonly - stencil: full/bin/2d - bin: standard - (2) pair lj/cut, perpetual - attributes: half, newton on - pair build: half/bin/atomonly/newton - stencil: half/bin/2d/newton - bin: standard -Deleted 0 atoms, new total = 2775 - -neighbor 0.3 bin -neigh_modify delay 0 every 1 check yes -neigh_modify exclude group wall wall - -velocity bulk create $T 78915 dist gaussian rot yes mom yes loop geom -velocity bulk create 2 78915 dist gaussian rot yes mom yes loop geom - -##################################################################### -#set up PUT -#see Evans and Morriss, Phys. Rev. Lett. 56(20) 1986, p. 2172 - -#average number of particles per box, Evans and Morriss used 2.0 -variable NperBox equal 8.0 - -#calculate box sizes -variable boxSide equal sqrt(${NperBox}/${dens}) -variable boxSide equal sqrt(8/${dens}) -variable boxSide equal sqrt(8/0.8) -variable nX equal round(lx/${boxSide}) -variable nX equal round(lx/3.16227766016838) -variable nY equal round(ly/${boxSide}) -variable nY equal round(ly/3.16227766016838) -variable dX equal lx/${nX} -variable dX equal lx/32 -variable dY equal ly/${nY} -variable dY equal ly/13 - -#temperature of fluid (excluding wall) -compute myT bulk temp - -#profile-unbiased temperature of fluid -compute myTp bulk temp/profile 1 1 0 xy ${nX} ${nY} -compute myTp bulk temp/profile 1 1 0 xy 32 ${nY} -compute myTp bulk temp/profile 1 1 0 xy 32 13 - -#thermo setup -thermo ${thermo_rate} -thermo 10 -thermo_style custom step c_myT c_myTp etotal press - -#dump initial configuration -# dump 55 all custom 1 all.init.lammpstrj id type x y z vx vy vz -# dump 56 wall custom 1 wall.init.lammpstrj id type x y z -# dump_modify 55 sort id -# dump_modify 56 sort id -run 0 -WARNING: No fixes defined, atoms won't move (../verlet.cpp:55) -Neighbor list info ... - update every 1 steps, delay 0 steps, check yes - max neighbors/atom: 2000, page size: 100000 - master list distance cutoff = 2.8 - ghost atom cutoff = 2.8 - binsize = 1.4, bins = 72 29 1 - 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/2d/newton - bin: standard -Per MPI rank memory allocation (min/avg/max) = 3.067 | 3.068 | 3.07 Mbytes -Step c_myT c_myTp TotEng Press - 0 2 2.0555109 0.77892922 7.3417096 -Loop time of 4.35114e-06 on 4 procs for 0 steps with 2775 atoms - -114.9% CPU use with 4 MPI tasks x 1 OpenMP threads - -MPI task timing breakdown: -Section | min time | avg time | max time |%varavg| %total ---------------------------------------------------------------- -Pair | 0 | 0 | 0 | 0.0 | 0.00 -Neigh | 0 | 0 | 0 | 0.0 | 0.00 -Comm | 0 | 0 | 0 | 0.0 | 0.00 -Output | 0 | 0 | 0 | 0.0 | 0.00 -Modify | 0 | 0 | 0 | 0.0 | 0.00 -Other | | 4.351e-06 | | |100.00 - -Nlocal: 693.75 ave 800 max 578 min -Histogram: 2 0 0 0 0 0 0 0 0 2 -Nghost: 266.25 ave 325 max 198 min -Histogram: 1 1 0 0 0 0 0 0 0 2 -Neighs: 6601.5 ave 8000 max 5147 min -Histogram: 2 0 0 0 0 0 0 0 0 2 - -Total # of neighbors = 26406 -Ave neighs/atom = 9.51568 -Neighbor list builds = 0 -Dangerous builds = 0 -# undump 55 -# undump 56 - -##################################################################### -#equilibrate without GD - -fix nvt bulk nvt temp $T $T ${tdamp} -fix nvt bulk nvt temp 2 $T ${tdamp} -fix nvt bulk nvt temp 2 2 ${tdamp} -fix nvt bulk nvt temp 2 2 0.1 -fix_modify nvt temp myTp -WARNING: Temperature for fix modify is not for group all (../fix_nh.cpp:1395) -fix 2 bulk enforce2d - -run ${equil} -run 1000 -Per MPI rank memory allocation (min/avg/max) = 3.13 | 3.131 | 3.132 Mbytes -Step c_myT c_myTp TotEng Press - 0 2 2.0555109 0.77892922 7.3417096 - 10 1.9173594 1.9390034 0.77876976 7.6702228 - 20 1.7033394 1.6974676 0.77977799 8.5614784 - 30 1.5026161 1.4723993 0.78456655 9.4308258 - 40 1.4880481 1.4591602 0.79486693 9.6134304 - 50 1.6192437 1.6150635 0.81109069 9.2592835 - 60 1.7404087 1.7583444 0.82955456 8.952392 - 70 1.7757591 1.8006606 0.8452778 8.9717917 - 80 1.7573847 1.7813629 0.85769389 9.1936368 - 90 1.7491183 1.7726908 0.86882429 9.3712357 - 100 1.7798944 1.8079583 0.88029084 9.3871755 - 110 1.8440582 1.8793133 0.89259397 9.2582848 - 120 1.9191606 1.9673434 0.90533438 9.0680574 - 130 1.9883299 2.0484299 0.91755461 8.88117 - 140 2.0463366 2.1111872 0.92818114 8.7184178 - 150 2.0953769 2.167849 0.93639789 8.5713408 - 160 2.1442147 2.2216228 0.94145082 8.4082835 - 170 2.1797848 2.2631458 0.94246877 8.2767903 - 180 2.1863476 2.2700986 0.93873326 8.2311689 - 190 2.1832866 2.2710551 0.93003012 8.1959062 - 200 2.1937154 2.2868403 0.91642537 8.0842007 - 210 2.2022708 2.2915142 0.89824533 7.9575312 - 220 2.1884715 2.2770564 0.87677613 7.9000591 - 230 2.1671124 2.2496063 0.85409501 7.8673156 - 240 2.1560417 2.2379998 0.83167878 7.8003228 - 250 2.1421449 2.2240624 0.81004723 7.7491508 - 260 2.1172164 2.1971044 0.78931978 7.7457415 - 270 2.0856847 2.1672998 0.76956352 7.7719788 - 280 2.0670685 2.1449303 0.75073364 7.7524614 - 290 2.0639481 2.1428374 0.73258016 7.6727716 - 300 2.055776 2.1361719 0.7147669 7.6095248 - 310 2.038425 2.1209353 0.69722853 7.5797085 - 320 2.0203023 2.1066031 0.68006634 7.5521081 - 330 2.0118478 2.1039797 0.66330302 7.4877535 - 340 2.0159442 2.1096258 0.64673694 7.3761703 - 350 2.0166408 2.1075061 0.63020017 7.2788 - 360 2.0059407 2.0806316 0.61387618 7.2263941 - 370 1.9964281 2.0642074 0.59814148 7.1728041 - 380 1.9918446 2.0567527 0.58303017 7.101597 - 390 1.992835 2.0548138 0.56852431 7.0084774 - 400 2.0012934 2.0615016 0.55438401 6.8865948 - 410 2.0084291 2.073418 0.54034073 6.7697478 - 420 2.007464 2.0786717 0.52617041 6.6849032 - 430 1.9983712 2.0704366 0.51188183 6.6323103 - 440 1.9884651 2.0588515 0.49765394 6.5868356 - 450 1.982221 2.0467396 0.4837102 6.5311681 - 460 1.9738673 2.031238 0.47021649 6.4882783 - 470 1.9574246 2.0060447 0.45740021 6.4814923 - 480 1.9361065 1.9734507 0.44557947 6.4995199 - 490 1.9251024 1.9562469 0.43506067 6.4858343 - 500 1.9279545 1.9572145 0.42577835 6.4274765 - 510 1.9267504 1.9570246 0.41755013 6.3927027 - 520 1.9093405 1.9393872 0.41031829 6.4281888 - 530 1.8820555 1.9060756 0.40432569 6.5099401 - 540 1.86537 1.8912682 0.3999087 6.55843 - 550 1.8694252 1.9043192 0.39717519 6.5337875 - 560 1.8835224 1.9294105 0.39589322 6.4760141 - 570 1.8898719 1.9462433 0.39573596 6.4520041 - 580 1.8887698 1.9472764 0.39649878 6.4602989 - 590 1.8945125 1.9550624 0.39810844 6.4470226 - 600 1.9106571 1.9735939 0.40045321 6.3971026 - 610 1.9273243 1.98509 0.40330026 6.3474421 - 620 1.9351802 1.9888986 0.4064498 6.3340566 - 630 1.9337889 1.9846794 0.40981479 6.3610556 - 640 1.9257018 1.9757153 0.4134641 6.4184721 - 650 1.9204429 1.9718256 0.41750942 6.4679594 - 660 1.9220449 1.9701963 0.42202455 6.4919724 - 670 1.9230578 1.9707406 0.4270412 6.5178484 - 680 1.9204554 1.9740485 0.43255127 6.5572507 - 690 1.9201811 1.9762854 0.43847123 6.5869126 - 700 1.9271511 1.9867455 0.44474356 6.5882669 - 710 1.9418851 2.0042477 0.45120727 6.558573 - 720 1.9544547 2.0186724 0.4576061 6.5338329 - 730 1.9687971 2.0326169 0.46367507 6.4988775 - 740 1.9830308 2.0466267 0.46920367 6.4618136 - 750 1.9936981 2.0526606 0.47397868 6.4367349 - 760 2.0008431 2.0535449 0.47786748 6.4249001 - 770 1.9982133 2.0483219 0.48085757 6.4504786 - 780 1.9841544 2.0311693 0.48306488 6.5200512 - 790 1.9683122 2.0158738 0.48475632 6.5959263 - 800 1.9604618 2.003224 0.48619405 6.6392559 - 810 1.9629155 2.0075077 0.48756075 6.6406486 - 820 1.9683056 2.0110554 0.48883443 6.6269424 - 830 1.975409 2.0189161 0.48995399 6.6030215 - 840 1.9897264 2.035016 0.4907852 6.5485575 - 850 2.0094338 2.0555358 0.49104505 6.4719926 - 860 2.0217589 2.0643603 0.49040437 6.4233305 - 870 2.0147718 2.0641627 0.48866908 6.4491964 - 880 1.9883859 2.0324092 0.48592007 6.5488061 - 890 1.9625853 2.0028776 0.48263002 6.6452734 - 900 1.9520401 1.9889124 0.47925524 6.6808078 - 910 1.9559583 1.9952984 0.47597346 6.6573059 - 920 1.9657244 2.0083503 0.47268726 6.6073704 - 930 1.969288 2.0152339 0.4692054 6.5780416 - 940 1.9652206 2.0116384 0.4654438 6.5769812 - 950 1.9567495 1.9960693 0.46147541 6.5942022 - 960 1.9418452 1.980858 0.45753557 6.6369454 - 970 1.9247196 1.9585585 0.45390337 6.6888821 - 980 1.9128262 1.9481721 0.45090045 6.7198221 - 990 1.9167211 1.9451096 0.44869731 6.6912394 - 1000 1.935529 1.9662384 0.44728238 6.6079829 -Loop time of 0.474418 on 4 procs for 1000 steps with 2775 atoms - -Performance: 182118.045 tau/day, 2107.848 timesteps/s -98.4% CPU use with 4 MPI tasks x 1 OpenMP threads - -MPI task timing breakdown: -Section | min time | avg time | max time |%varavg| %total ---------------------------------------------------------------- -Pair | 0.13953 | 0.19068 | 0.23764 | 10.4 | 40.19 -Neigh | 0.016439 | 0.022345 | 0.027069 | 3.2 | 4.71 -Comm | 0.018215 | 0.068071 | 0.12178 | 18.6 | 14.35 -Output | 0.011982 | 0.012633 | 0.013047 | 0.4 | 2.66 -Modify | 0.14494 | 0.15597 | 0.16628 | 2.4 | 32.88 -Other | | 0.02472 | | | 5.21 - -Nlocal: 693.75 ave 800 max 584 min -Histogram: 2 0 0 0 0 0 0 0 0 2 -Nghost: 255.5 ave 323 max 192 min -Histogram: 2 0 0 0 0 0 0 0 1 1 -Neighs: 6083 ave 7384 max 4742 min -Histogram: 2 0 0 0 0 0 0 0 0 2 - -Total # of neighbors = 24332 -Ave neighs/atom = 8.76829 -Neighbor list builds = 38 -Dangerous builds = 0 - -##################################################################### -#initialize the COM velocity and run to achieve steady-state - -#calculate velocity to add: V=J/rho_total -variable Vadd equal $J*lx*ly/count(bulk) -variable Vadd equal 0.1*lx*ly/count(bulk) - -#first remove any COM velocity, then add back the streaming velocity -velocity bulk zero linear -velocity bulk set ${Vadd} 0.0 0.0 units box sum yes mom no -velocity bulk set 0.149532710280374 0.0 0.0 units box sum yes mom no - -fix GD bulk flow/gauss 1 0 0 #energy yes -#fix_modify GD energy yes - -run ${stabil} -run 1000 -Per MPI rank memory allocation (min/avg/max) = 3.13 | 3.131 | 3.132 Mbytes -Step c_myT c_myTp TotEng Press - 1000 1.9466974 1.9662384 0.45804438 6.615449 - 1010 1.9605467 1.9815754 0.45717241 6.5545496 - 1020 1.9560139 1.9823875 0.45660431 6.5672421 - 1030 1.9348326 1.9691606 0.45633148 6.6463667 - 1040 1.9167809 1.9449522 0.45657707 6.7139486 - 1050 1.9193541 1.943342 0.45767968 6.7014054 - 1060 1.9410751 1.9720491 0.45967742 6.6150379 - 1070 1.9658493 1.9964883 0.46221539 6.5178418 - 1080 1.9767205 2.0074304 0.46491236 6.4768594 - 1090 1.9714544 2.0003054 0.46759126 6.5026957 - 1100 1.9647035 1.9927455 0.4703109 6.5400181 - 1110 1.9657667 1.9959656 0.47317481 6.5519094 - 1120 1.9706062 1.9980802 0.476185 6.5512675 - 1130 1.9747655 2.0062292 0.47932281 6.554091 - 1140 1.9761245 2.0075076 0.48248327 6.5670381 - 1150 1.9744197 2.0073027 0.48562483 6.5914441 - 1160 1.9722698 2.0046687 0.48874207 6.6165575 - 1170 1.9692145 2.0013845 0.49187442 6.6438115 - 1180 1.9665609 1.9970724 0.49508053 6.6693821 - 1190 1.9625031 1.9908427 0.49843816 6.7002606 - 1200 1.960528 1.993084 0.50203044 6.7237076 - 1210 1.9649156 1.9981485 0.50587066 6.7217755 - 1220 1.9788059 2.0134511 0.50987442 6.6833452 - 1230 1.9952283 2.0343101 0.51379781 6.6340278 - 1240 2.0039391 2.0494196 0.51730872 6.6129751 - 1250 2.0019006 2.0526773 0.52014603 6.6320217 - 1260 1.9974025 2.0528914 0.52221385 6.6601786 - 1270 1.9953949 2.0561121 0.5234754 6.6796142 - 1280 1.9893864 2.0470375 0.5238632 6.7140134 - 1290 1.9694951 2.019253 0.5235093 6.798442 - 1300 1.9473901 1.9965919 0.52280384 6.8863369 - 1310 1.9511151 2.006161 0.52203882 6.8700917 - 1320 1.979341 2.0388959 0.52106938 6.7529595 - 1330 2.0073235 2.0720045 0.51935291 6.6297731 - 1340 2.0202482 2.0841419 0.51624273 6.55803 - 1350 2.0177489 2.0669046 0.51142591 6.5401753 - 1360 2.0069274 2.04717 0.50505824 6.5506533 - 1370 1.994854 2.0311383 0.49743042 6.5633001 - 1380 1.9793176 2.0077184 0.48890503 6.5859072 - 1390 1.9580907 1.9839831 0.48004316 6.6288992 - 1400 1.9415542 1.9594192 0.47143599 6.6534105 - 1410 1.9405188 1.9591825 0.46353105 6.620549 - 1420 1.9504784 1.9730647 0.45640199 6.5471784 - 1430 1.9594158 1.9819854 0.44995052 6.4802874 - 1440 1.9615108 1.9863792 0.44406411 6.44391 - 1450 1.9544127 1.9806249 0.43873409 6.4484818 - 1460 1.9384927 1.9614953 0.43408605 6.4905259 - 1470 1.9214711 1.9425515 0.43035972 6.5390434 - 1480 1.9170761 1.9300809 0.42775046 6.5409502 - 1490 1.9242904 1.9385731 0.42631007 6.5005057 - 1500 1.9307133 1.9446119 0.4258836 6.4660754 - 1510 1.9303576 1.9435389 0.42633976 6.4616415 - 1520 1.9248382 1.9408306 0.42765441 6.4832059 - 1530 1.9120794 1.9278123 0.42986958 6.5380951 - 1540 1.899122 1.9125029 0.4331459 6.5987181 - 1550 1.9030956 1.9187821 0.43765067 6.6012019 - 1560 1.9182961 1.9453782 0.44330842 6.5674222 - 1570 1.9272863 1.9613129 0.44971962 6.5619794 - 1580 1.931679 1.9698134 0.45643436 6.5780809 - 1590 1.9336692 1.9728684 0.46314752 6.6035675 - 1600 1.938895 1.9823104 0.46964519 6.6138411 - 1610 1.9510838 1.9937914 0.47568807 6.5916989 - 1620 1.9685387 2.0087314 0.48102339 6.5424432 - 1630 1.9894416 2.0295715 0.48539861 6.4757743 - 1640 1.9982699 2.0426949 0.48860411 6.4512418 - 1650 1.9901677 2.0363837 0.49062424 6.4879985 - 1660 1.9814216 2.0291326 0.49172203 6.5248034 - 1670 1.9812111 2.0293629 0.49218297 6.5253876 - 1680 1.9903906 2.0408376 0.49211747 6.4852787 - 1690 2.0015983 2.0538843 0.4914581 6.4325081 - 1700 2.009727 2.0503407 0.49011163 6.3878577 - 1710 2.0167822 2.0531002 0.4881688 6.3477054 - 1720 2.0189021 2.0445033 0.48564798 6.3273063 - 1730 2.0129713 2.0354734 0.48270666 6.3385541 - 1740 2.0048763 2.0199836 0.47950943 6.3587586 - 1750 1.9994843 2.0085942 0.47624908 6.3694119 - 1760 1.9940025 2.0072098 0.47305283 6.3816295 - 1770 1.9817431 1.9974066 0.46994486 6.4224295 - 1780 1.965171 1.9805421 0.4670779 6.4832371 - 1790 1.9474078 1.9662605 0.46466823 6.5516524 - 1800 1.9286009 1.9507751 0.46292015 6.6263366 - 1810 1.9168087 1.9437961 0.46199899 6.6759834 - 1820 1.9107555 1.9306323 0.46204129 6.7029857 - 1830 1.9135569 1.930819 0.46316484 6.6949737 - 1840 1.9345342 1.9553413 0.46532704 6.6178988 - 1850 1.9630349 1.9929548 0.46822932 6.5137866 - 1860 1.9820746 2.0188839 0.47135068 6.4489028 - 1870 1.9834959 2.0217145 0.47427805 6.4552721 - 1880 1.9731564 2.0120293 0.47692755 6.5100251 - 1890 1.9653605 2.0070624 0.47943307 6.5594235 - 1900 1.9630631 2.0095488 0.48192185 6.5912876 - 1910 1.9556778 2.0035006 0.48443107 6.6437189 - 1920 1.9408788 1.9828296 0.48710124 6.7228731 - 1930 1.9292393 1.9732376 0.49025327 6.7880112 - 1940 1.9263081 1.9708942 0.49416086 6.8162477 - 1950 1.9358375 1.976323 0.49899895 6.7946964 - 1960 1.9520543 1.9936542 0.50485961 6.7467481 - 1970 1.9709064 2.0108957 0.51165586 6.6909455 - 1980 1.9940026 2.0375428 0.51918913 6.6250463 - 1990 2.0171261 2.0646948 0.52705638 6.5649879 - 2000 2.0302713 2.0802515 0.53472229 6.5470853 -Loop time of 0.482133 on 4 procs for 1000 steps with 2775 atoms - -Performance: 179203.608 tau/day, 2074.116 timesteps/s -98.6% CPU use with 4 MPI tasks x 1 OpenMP threads - -MPI task timing breakdown: -Section | min time | avg time | max time |%varavg| %total ---------------------------------------------------------------- -Pair | 0.1081 | 0.18228 | 0.23471 | 12.7 | 37.81 -Neigh | 0.011443 | 0.019967 | 0.025651 | 4.1 | 4.14 -Comm | 0.01639 | 0.073615 | 0.15634 | 21.8 | 15.27 -Output | 0.011851 | 0.012603 | 0.013287 | 0.5 | 2.61 -Modify | 0.14306 | 0.16634 | 0.18018 | 3.6 | 34.50 -Other | | 0.02733 | | | 5.67 - -Nlocal: 693.75 ave 797 max 590 min -Histogram: 2 0 0 0 0 0 0 0 0 2 -Nghost: 259 ave 320 max 195 min -Histogram: 2 0 0 0 0 0 0 0 0 2 -Neighs: 6101 ave 7360 max 4853 min -Histogram: 2 0 0 0 0 0 0 0 0 2 - -Total # of neighbors = 24404 -Ave neighs/atom = 8.79423 -Neighbor list builds = 36 -Dangerous builds = 0 - -##################################################################### -#collect data - -#print the applied force and total flux to ensure conservation of Jx -variable Fapp equal f_GD[1] -compute vxBulk bulk reduce sum vx -compute vyBulk bulk reduce sum vy -variable invVol equal 1.0/(lx*ly) -variable jx equal c_vxBulk*${invVol} -variable jx equal c_vxBulk*0.00025 -variable jy equal c_vyBulk*${invVol} -variable jy equal c_vyBulk*0.00025 -variable curr_step equal step -variable p_Fapp format Fapp %.3f -variable p_jx format jx %.5g -variable p_jy format jy %.5g -fix print_vCOM all print ${dump_rate} "${curr_step} ${p_Fapp} ${p_jx} ${p_jy}" file GD.out screen no title "timestep Fapp Jx Jy" -fix print_vCOM all print 50 "${curr_step} ${p_Fapp} ${p_jx} ${p_jy}" file GD.out screen no title "timestep Fapp Jx Jy" - -#compute IK1 pressure profile -#see Todd, Evans, and Davis, Phys. Rev. E 52(2) 1995, p. 1627 -#use profile-unbiased temperature to remove the streaming velocity -#from the kinetic part of the pressure -compute spa bulk stress/atom myTp - -#for the pressure profile, use the same grid as the PUT -compute chunkX bulk chunk/atom bin/1d x lower ${dX} units box -compute chunkX bulk chunk/atom bin/1d x lower 3.125 units box - -#output pressure profile and other profiles -#the pressure profile is (-1/2V)*(c_spa[1] + c_spa[2]), where -#V is the volume of a slice -fix profiles bulk ave/chunk 1 1 ${dump_rate} chunkX vx density/mass c_spa[1] c_spa[2] file x_profiles ave running overwrite -fix profiles bulk ave/chunk 1 1 50 chunkX vx density/mass c_spa[1] c_spa[2] file x_profiles ave running overwrite - -#compute velocity profile across the pipe with a finer grid -variable dYnew equal ${dY}/10 -variable dYnew equal 3.07692307692308/10 -compute chunkY bulk chunk/atom bin/1d y center ${dYnew} units box region pipe -compute chunkY bulk chunk/atom bin/1d y center 0.307692307692308 units box region pipe -fix velYprof bulk ave/chunk 1 1 ${dump_rate} chunkY vx file Vy_profile ave running overwrite -fix velYprof bulk ave/chunk 1 1 50 chunkY vx file Vy_profile ave running overwrite - -#full trajectory -# dump 7 bulk custom ${dump_rate} bulk.lammpstrj id type x y z -# dump_modify 7 sort id - -run ${run} -run 2000 -Per MPI rank memory allocation (min/avg/max) = 5.138 | 5.139 | 5.14 Mbytes -Step c_myT c_myTp TotEng Press - 2000 2.0302713 2.0802515 0.53472229 6.5470853 - 2010 2.0303419 2.0806129 0.54177821 6.5808527 - 2020 2.0245167 2.0792991 0.54803523 6.6381758 - 2030 2.0169072 2.065404 0.55345227 6.7008962 - 2040 2.0052526 2.0513817 0.55818432 6.7755868 - 2050 1.9953625 2.0366564 0.56245299 6.8382569 - 2060 2.0003667 2.0462109 0.56649798 6.8390557 - 2070 2.0238288 2.0834553 0.57023651 6.7637821 - 2080 2.045765 2.1173867 0.5730944 6.6861321 - 2090 2.0563925 2.1370313 0.57430831 6.6422581 - 2100 2.0620437 2.1480293 0.57319824 6.6080678 - 2110 2.0584437 2.1473173 0.56913597 6.5969671 - 2120 2.0532825 2.1393006 0.56154606 6.5799417 - 2130 2.0450143 2.1234905 0.55009479 6.5616931 - 2140 2.0229537 2.1004507 0.53511912 6.5854627 - 2150 1.9832556 2.0554119 0.51812599 6.6700591 - 2160 1.9444027 2.0110758 0.50163049 6.7534263 - 2170 1.9267473 1.9904528 0.48759542 6.76469 - 2180 1.9262232 1.9809353 0.47662199 6.7188048 - 2190 1.9359331 1.9854626 0.46836289 6.6406985 - 2200 1.9530728 1.9971865 0.4620366 6.5409943 - 2210 1.9657099 2.0056761 0.45692542 6.4639397 - 2220 1.9661008 2.0046161 0.45253504 6.4388081 - 2230 1.9574696 1.9947839 0.44864257 6.4528687 - 2240 1.9522284 1.9922663 0.44518111 6.4584458 - 2250 1.9518203 1.9950044 0.44206844 6.4491722 - 2260 1.9527908 1.9989603 0.4391804 6.4377912 - 2270 1.9452231 1.9932538 0.43643529 6.4607516 - 2280 1.9249341 1.9759145 0.43392742 6.5320897 - 2290 1.9087464 1.960985 0.43186869 6.5875176 - 2300 1.9103289 1.964731 0.43039882 6.5765021 - 2310 1.9182062 1.9783814 0.4294628 6.5434488 - 2320 1.9204281 1.9796609 0.42889381 6.5351629 - 2330 1.916279 1.9720659 0.42866391 6.5562619 - 2340 1.9062866 1.9587628 0.42890166 6.6033936 - 2350 1.9024117 1.9566812 0.42979475 6.6297969 - 2360 1.908153 1.960687 0.43141898 6.6215148 - 2370 1.9115944 1.9663337 0.43376668 6.6236491 - 2380 1.9086193 1.9637867 0.4367911 6.6529568 - 2390 1.9039907 1.9610268 0.44053991 6.6926343 - 2400 1.9034944 1.9609406 0.44508818 6.7193441 - 2410 1.9151521 1.9753641 0.4504458 6.7015957 - 2420 1.9314517 1.9925924 0.45644382 6.6669864 - 2430 1.9433933 2.0062001 0.46277215 6.6481527 - 2440 1.9504631 2.0087015 0.46917209 6.6475757 - 2450 1.9550092 2.0094957 0.47550077 6.6556459 - 2460 1.9609689 2.0147997 0.48170141 6.6568282 - 2470 1.9730726 2.0328127 0.48763131 6.6337545 - 2480 1.9838562 2.0466643 0.49303443 6.6143423 - 2490 1.9862031 2.0473388 0.49767532 6.6245587 - 2500 1.9817565 2.0455432 0.50152131 6.6573893 - 2510 1.9785788 2.0423176 0.50460561 6.6808042 - 2520 1.9823006 2.0505106 0.50696374 6.6726698 - 2530 1.9907178 2.0553736 0.50852885 6.6402082 - 2540 2.0005205 2.0690408 0.50919421 6.5966469 - 2550 2.0079727 2.0809816 0.50872954 6.5568419 - 2560 2.0133128 2.096271 0.50682742 6.5199915 - 2570 2.0141298 2.0990846 0.50314491 6.4951991 - 2580 2.0048768 2.0874319 0.49750096 6.5025454 - 2590 1.9876498 2.0638834 0.4900201 6.5333038 - 2600 1.9720479 2.0474479 0.48105263 6.5527157 - 2610 1.9596324 2.0355764 0.4710001 6.5547867 - 2620 1.9439039 2.0106405 0.46046644 6.5646889 - 2630 1.9321714 1.9924346 0.45021207 6.5589454 - 2640 1.9349378 1.9923889 0.44082833 6.5012762 - 2650 1.9448459 2.0069955 0.43251999 6.4228945 - 2660 1.9446852 2.0050346 0.42525857 6.3921645 - 2670 1.9325594 1.9884937 0.41913362 6.4169726 - 2680 1.9121687 1.9606084 0.41434428 6.4821267 - 2690 1.8923613 1.9339385 0.41105831 6.5517615 - 2700 1.8807238 1.9191801 0.40933203 6.5949447 - 2710 1.8797367 1.918758 0.40906826 6.6001309 - 2720 1.8852961 1.9225996 0.41005611 6.58191 - 2730 1.8937478 1.9357751 0.41204348 6.5541946 - 2740 1.9019279 1.9449374 0.41476104 6.5278575 - 2750 1.9134396 1.9614415 0.41800066 6.4890769 - 2760 1.9339551 1.9913779 0.42150554 6.4159805 - 2770 1.9597826 2.0220988 0.42487614 6.3232273 - 2780 1.9753466 2.0414907 0.42771704 6.2715489 - 2790 1.9720423 2.0402016 0.42976012 6.2949288 - 2800 1.9512893 2.0172711 0.43109201 6.3878056 - 2810 1.9232302 1.9870212 0.4320928 6.5101822 - 2820 1.9026913 1.959286 0.43326424 6.6024967 - 2830 1.9033802 1.9621601 0.43500785 6.6114274 - 2840 1.9214292 1.9833838 0.43733454 6.5508757 - 2850 1.9440563 2.0087358 0.43995473 6.4713496 - 2860 1.9589136 2.0211107 0.44250821 6.4232961 - 2870 1.9588429 2.022232 0.44477492 6.4355861 - 2880 1.9456751 2.0009513 0.44676532 6.5021746 - 2890 1.9269155 1.9782929 0.44877858 6.5926531 - 2900 1.9125262 1.9554653 0.45121196 6.6657808 - 2910 1.9187855 1.9572583 0.45438665 6.6589954 - 2920 1.9416112 1.9784518 0.45839212 6.5888253 - 2930 1.9613579 1.9975032 0.46305788 6.5317424 - 2940 1.9711529 2.0102501 0.46812715 6.5148943 - 2950 1.9707865 2.0133283 0.47345305 6.5389543 - 2960 1.9732526 2.0170219 0.47898306 6.5537092 - 2970 1.9871126 2.0282309 0.48465048 6.5273492 - 2980 1.9953449 2.0404164 0.49032615 6.5227325 - 2990 1.9909136 2.037246 0.49581423 6.5664662 - 3000 1.9872474 2.0307896 0.50110509 6.6060698 - 3010 1.9944885 2.0457308 0.5062755 6.6031811 - 3020 2.0103461 2.0599491 0.51116655 6.5654871 - 3030 2.0240275 2.077342 0.5154921 6.5358852 - 3040 2.0205953 2.0704954 0.51898871 6.5708937 - 3050 2.0032184 2.0463036 0.52167438 6.657741 - 3060 1.9889341 2.0265284 0.52385964 6.7329171 - 3070 1.9795143 2.0201081 0.52588914 6.7881407 - 3080 1.9713362 2.0123964 0.52797238 6.8362858 - 3090 1.9692592 2.0106467 0.53025538 6.8616268 - 3100 1.9722487 2.0259566 0.53277635 6.8689898 - 3110 1.9703322 2.0314028 0.53541462 6.895271 - 3120 1.9594359 2.0217586 0.53808512 6.954362 - 3130 1.9524729 2.0148628 0.5409094 6.9965233 - 3140 1.9630381 2.0260807 0.54400259 6.968082 - 3150 1.9902598 2.0549364 0.54720142 6.8698796 - 3160 2.029715 2.0923999 0.54995378 6.7193678 - 3170 2.0581544 2.1137995 0.55150021 6.6053728 - 3180 2.059074 2.1156535 0.55123668 6.5919337 - 3190 2.0400682 2.0904721 0.54894762 6.6505757 - 3200 2.0211594 2.0682597 0.54484887 6.7046468 - 3210 2.012712 2.0573114 0.53922057 6.7130909 - 3220 2.0102377 2.0554701 0.53219251 6.6919069 - 3230 2.0017671 2.0505068 0.52386898 6.6867054 - 3240 1.9854941 2.0308454 0.51458792 6.7051085 - 3250 1.9767009 2.0187664 0.50486785 6.6916859 - 3260 1.9771733 2.0186148 0.49510722 6.6424305 - 3270 1.974003 2.0136039 0.48556819 6.6078903 - 3280 1.9627665 1.9989122 0.47654147 6.6067904 - 3290 1.9491247 1.9826248 0.46834866 6.6186709 - 3300 1.9414093 1.9724941 0.4612122 6.6119543 - 3310 1.9433901 1.9715482 0.45518879 6.570612 - 3320 1.9518837 1.9872717 0.45010165 6.5057947 - 3330 1.9603874 1.9957995 0.44566728 6.4428221 - 3340 1.9615962 1.9945224 0.44167201 6.4099339 - 3350 1.955918 1.9882866 0.4380303 6.4070811 - 3360 1.9463445 1.9763654 0.43480086 6.4241178 - 3370 1.9411187 1.9683081 0.43206391 6.4296577 - 3380 1.9407224 1.9580074 0.42991627 6.4210217 - 3390 1.9402479 1.9530447 0.42850635 6.4170536 - 3400 1.9451337 1.9555771 0.42787382 6.3990336 - 3410 1.9475586 1.9612432 0.42797178 6.3953251 - 3420 1.9434927 1.960532 0.4286887 6.4210681 - 3430 1.9339054 1.9516935 0.43003682 6.4707071 - 3440 1.9234014 1.9464343 0.43214965 6.5248205 - 3450 1.9191846 1.9444777 0.43516361 6.5558451 - 3460 1.923218 1.9594606 0.43915611 6.5549213 - 3470 1.9328953 1.9792053 0.44397878 6.5327637 - 3480 1.9466227 1.9997841 0.44940599 6.4954965 - 3490 1.9672374 2.0323219 0.45511091 6.4358811 - 3500 1.9799622 2.0479841 0.46061029 6.4100217 - 3510 1.97942 2.0493411 0.46551964 6.4368108 - 3520 1.9725674 2.0389602 0.46976378 6.4892049 - 3530 1.9716429 2.0389798 0.47344292 6.5200899 - 3540 1.9789254 2.0486162 0.47659268 6.5198212 - 3550 1.9872455 2.0577517 0.47908145 6.5144586 - 3560 1.9808834 2.0545962 0.48076561 6.5633282 - 3570 1.9637165 2.0335394 0.4816783 6.6519124 - 3580 1.9407948 2.0067763 0.48212405 6.7605224 - 3590 1.9226532 1.9825887 0.48252299 6.8486041 - 3600 1.9135067 1.9700999 0.48328348 6.8977858 - 3610 1.9157516 1.9720028 0.48470695 6.8977759 - 3620 1.9328644 2.0001154 0.48688777 6.8361569 - 3630 1.9568208 2.0243053 0.48963933 6.7442107 - 3640 1.9824587 2.0569223 0.49259173 6.6452535 - 3650 1.9934906 2.0686356 0.49529038 6.6020218 - 3660 1.9996281 2.0747054 0.4973223 6.5808904 - 3670 2.0038801 2.0772777 0.49838833 6.5691351 - 3680 1.9941342 2.0712365 0.49826732 6.6088107 - 3690 1.9762631 2.0486045 0.49689108 6.6739002 - 3700 1.9667284 2.0349391 0.4943899 6.7010265 - 3710 1.9615089 2.0168112 0.49093735 6.7040384 - 3720 1.9613068 2.0147489 0.48673788 6.6813041 - 3730 1.9731234 2.0290151 0.48175561 6.6096757 - 3740 1.9829764 2.0461907 0.47575173 6.5424752 - 3750 1.9792839 2.0454423 0.46852709 6.5237753 - 3760 1.9599692 2.0287014 0.46022484 6.5616271 - 3770 1.935975 2.0000948 0.45138016 6.6136471 - 3780 1.9236713 1.9834802 0.44262435 6.6187463 - 3790 1.9268004 1.9875324 0.43430112 6.5632772 - 3800 1.932601 1.9872595 0.42649563 6.4984764 - 3810 1.9322506 1.9814946 0.41928855 6.4617054 - 3820 1.9245737 1.9712821 0.4128224 6.4613779 - 3830 1.9148568 1.9555602 0.40721003 6.4774474 - 3840 1.9049961 1.9457058 0.40261179 6.5029211 - 3850 1.8915137 1.9265199 0.39914961 6.5483592 - 3860 1.8784768 1.9058055 0.39700153 6.5962113 - 3870 1.8755236 1.9045158 0.39632768 6.6079033 - 3880 1.8841415 1.9140314 0.39710037 6.577707 - 3890 1.8958027 1.9331149 0.39918951 6.5359785 - 3900 1.9064085 1.948805 0.40238576 6.499859 - 3910 1.9185092 1.9675733 0.40647523 6.4610682 - 3920 1.9342595 1.9933225 0.41115392 6.4122308 - 3930 1.9482664 2.0076139 0.41603495 6.3736841 - 3940 1.9557759 2.0161573 0.42084462 6.3636708 - 3950 1.9573687 2.016612 0.42540421 6.3804124 - 3960 1.9486354 1.9998027 0.42974612 6.4404944 - 3970 1.936214 1.9807209 0.43412037 6.5176788 - 3980 1.9274292 1.9595259 0.43885103 6.5846212 - 3990 1.9233082 1.953436 0.44425085 6.6354276 - 4000 1.9289166 1.9522097 0.45042645 6.6513835 -Loop time of 0.998413 on 4 procs for 2000 steps with 2775 atoms - -Performance: 173074.634 tau/day, 2003.179 timesteps/s -98.9% CPU use with 4 MPI tasks x 1 OpenMP threads - -MPI task timing breakdown: -Section | min time | avg time | max time |%varavg| %total ---------------------------------------------------------------- -Pair | 0.25646 | 0.3672 | 0.47947 | 15.7 | 36.78 -Neigh | 0.027925 | 0.039163 | 0.050221 | 4.5 | 3.92 -Comm | 0.032807 | 0.14565 | 0.27684 | 25.4 | 14.59 -Output | 0.025572 | 0.032272 | 0.035355 | 2.2 | 3.23 -Modify | 0.31519 | 0.35781 | 0.375 | 4.1 | 35.84 -Other | | 0.05632 | | | 5.64 - -Nlocal: 693.75 ave 805 max 582 min -Histogram: 2 0 0 0 0 0 0 0 0 2 -Nghost: 255.5 ave 312 max 199 min -Histogram: 2 0 0 0 0 0 0 0 0 2 -Neighs: 6091.5 ave 7423 max 4780 min -Histogram: 2 0 0 0 0 0 0 0 0 2 - -Total # of neighbors = 24366 -Ave neighs/atom = 8.78054 -Neighbor list builds = 72 -Dangerous builds = 0 - -Please see the log.cite file for references relevant to this simulation - -Total wall time: 0:00:01 diff --git a/examples/PACKAGES/phonon/2-1D-diatomic/data.pos b/examples/PACKAGES/phonon/2-1D-diatomic/data.pos index 130c6e7cd6..3ab4033aee 100644 --- a/examples/PACKAGES/phonon/2-1D-diatomic/data.pos +++ b/examples/PACKAGES/phonon/2-1D-diatomic/data.pos @@ -8,7 +8,7 @@ 0.00000000 64.00000000 xlo xhi 0.00000000 1.00000000 ylo yhi - -0.5 0.5 zlo zhi + -0.50000000 0.50000000 zlo zhi Atoms diff --git a/examples/PACKAGES/phonon/2-1D-diatomic/log.6Dec23.Ana.g++.1 b/examples/PACKAGES/phonon/2-1D-diatomic/log.6Dec23.Ana.g++.1 new file mode 100644 index 0000000000..e84bcf8dff --- /dev/null +++ b/examples/PACKAGES/phonon/2-1D-diatomic/log.6Dec23.Ana.g++.1 @@ -0,0 +1,20125 @@ +LAMMPS (21 Nov 2023 - Development - patch_21Nov2023-132-g9edf553332) +OMP_NUM_THREADS environment is not set. Defaulting to 1 thread. (src/comm.cpp:98) + using 1 OpenMP thread(s) per MPI task +# 3D simple cubic lattice simulation +dimension 2 +boundary p f p + +units lj +atom_style bond +atom_modify sort 0 1. +bond_style harmonic +pair_style none +comm_modify cutoff 2.0 + +# geometry +read_data data.pos +Reading data file ... + orthogonal box = (0 0 -0.5) to (64 1 0.5) + 1 by 1 by 1 MPI processor grid + reading atoms ... + 64 atoms + scanning bonds ... + 2 = max bonds/atom + reading bonds ... + 64 bonds +Finding 1-2 1-3 1-4 neighbors ... + special bond factors lj: 0 0 0 + special bond factors coul: 0 0 0 + 2 = max # of 1-2 neighbors + 2 = max # of 1-3 neighbors + 4 = max # of 1-4 neighbors + 6 = max # of special neighbors + special bonds CPU = 0.000 seconds + read_data CPU = 0.002 seconds + +# +neighbor 1.0 nsq +neigh_modify delay 0 check no + +#Langevin random seed +variable r equal 571101 + +#Langevin Temperature +variable t equal 0.005 + +# Langevin Damping variable +variable d equal 0.5 + +# Create velocities and equilibrate +compute MyTemp all temp/partial 1 0 0 +velocity all create $t 28711 mom yes rot yes dist gaussian temp MyTemp +velocity all create 0.005 28711 mom yes rot yes dist gaussian temp MyTemp +velocity all set NULL 0.0 0.0 units box +# +fix 1 all langevin $t $t $d $r +fix 1 all langevin 0.005 $t $d $r +fix 1 all langevin 0.005 0.005 $d $r +fix 1 all langevin 0.005 0.005 0.5 $r +fix 1 all langevin 0.005 0.005 0.5 571101 +fix_modify 1 temp MyTemp +fix 2 all setforce NULL 0. 0. +fix 3 all nve +fix 4 all phonon 10 50000 500000 map.in phonon sysdim 1 +fix_modify 4 temp MyTemp + +# 1 2 3 4 +thermo_style custom step temp pe etotal +thermo_modify temp MyTemp +thermo 100 + +# +run 2000000 + +CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE + +Your simulation uses code contributions which should be cited: + +- fix phonon command: doi:10.1016/j.cpc.2011.04.019 + +@Article{Kong11, + author = {L. T. Kong}, + title = {Phonon Dispersion Measured Directly from Molecular Dynamics Simulations}, + journal = {Comput.\ Phys.\ Commun.}, + year = 2011, + volume = 182, + pages = {2201--2207} +} + +CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE + +WARNING: Communication cutoff 2 is shorter than a bond length based estimate of 2.5. This may lead to errors. (src/comm.cpp:723) +WARNING: Communication cutoff 2 is shorter than a bond length based estimate of 2.5. This may lead to errors. (src/comm.cpp:723) +WARNING: Inconsistent image flags (src/domain.cpp:815) +Per MPI rank memory allocation (min/avg/max) = 3.24 | 3.24 | 3.24 Mbytes + Step Temp PotEng TotEng + 0 0.005 0 0.0024609375 + 100 0.0043574392 0.00069805582 0.0028427329 + 200 0.0050747182 0.001248215 0.0037459279 + 300 0.0042939525 0.0012759486 0.0033893784 + 400 0.0047484976 0.001437393 0.0037745442 + 500 0.004627561 0.0016348645 0.0039124922 + 600 0.0053777922 0.0016710534 0.0043179355 + 700 0.0052695823 0.001835953 0.0044295755 + 800 0.0058609694 0.0019759698 0.0048606657 + 900 0.0041391777 0.0023023409 0.0043395924 + 1000 0.0056759231 0.0025899311 0.0053835496 + 1100 0.0040035566 0.0026989975 0.004669498 + 1200 0.0046087446 0.0024368196 0.004705186 + 1300 0.0044194669 0.0024664612 0.0046416676 + 1400 0.0073096222 0.001870287 0.0054679916 + 1500 0.0051897883 0.0017108961 0.004265245 + 1600 0.0044584884 0.001752323 0.0039467352 + 1700 0.005428529 0.0021271098 0.0047989639 + 1800 0.0051009277 0.0024399413 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threads + +MPI task timing breakdown: +Section | min time | avg time | max time |%varavg| %total +--------------------------------------------------------------- +Pair | 0 | 0 | 0 | 0.0 | 0.00 +Bond | 0.86381 | 0.86381 | 0.86381 | 0.0 | 6.82 +Neigh | 1.2565 | 1.2565 | 1.2565 | 0.0 | 9.92 +Comm | 1.0357 | 1.0357 | 1.0357 | 0.0 | 8.18 +Output | 0.071243 | 0.071243 | 0.071243 | 0.0 | 0.56 +Modify | 7.5928 | 7.5928 | 7.5928 | 0.0 | 59.94 +Other | | 1.848 | | | 14.59 + +Nlocal: 64 ave 64 max 64 min +Histogram: 1 0 0 0 0 0 0 0 0 0 +Nghost: 4 ave 4 max 4 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 + +Total # of neighbors = 0 +Ave neighs/atom = 0 +Ave special neighs/atom = 6 +Neighbor list builds = 2000000 +Dangerous builds not checked +Total wall time: 0:00:12 diff --git a/examples/PACKAGES/phonon/2-1D-diatomic/log.6Dec23.Ana.g++.4 b/examples/PACKAGES/phonon/2-1D-diatomic/log.6Dec23.Ana.g++.4 new file mode 100644 index 0000000000..2bb0c1c972 --- /dev/null +++ b/examples/PACKAGES/phonon/2-1D-diatomic/log.6Dec23.Ana.g++.4 @@ -0,0 +1,20125 @@ +LAMMPS (21 Nov 2023 - Development - patch_21Nov2023-132-g9edf553332) +OMP_NUM_THREADS environment is not set. Defaulting to 1 thread. (src/comm.cpp:98) + using 1 OpenMP thread(s) per MPI task +# 3D simple cubic lattice simulation +dimension 2 +boundary p f p + +units lj +atom_style bond +atom_modify sort 0 1. +bond_style harmonic +pair_style none +comm_modify cutoff 2.0 + +# geometry +read_data data.pos +Reading data file ... + orthogonal box = (0 0 -0.5) to (64 1 0.5) + 4 by 1 by 1 MPI processor grid + reading atoms ... + 64 atoms + scanning bonds ... + 2 = max bonds/atom + reading bonds ... + 64 bonds +Finding 1-2 1-3 1-4 neighbors ... + special bond factors lj: 0 0 0 + special bond factors coul: 0 0 0 + 2 = max # of 1-2 neighbors + 2 = max # of 1-3 neighbors + 4 = max # of 1-4 neighbors + 6 = max # of special neighbors + special bonds CPU = 0.000 seconds + read_data CPU = 0.001 seconds + +# +neighbor 1.0 nsq +neigh_modify delay 0 check no + +#Langevin random seed +variable r equal 571101 + +#Langevin Temperature +variable t equal 0.005 + +# Langevin Damping variable +variable d equal 0.5 + +# Create velocities and equilibrate +compute MyTemp all temp/partial 1 0 0 +velocity all create $t 28711 mom yes rot yes dist gaussian temp MyTemp +velocity all create 0.005 28711 mom yes rot yes dist gaussian temp MyTemp +velocity all set NULL 0.0 0.0 units box +# +fix 1 all langevin $t $t $d $r +fix 1 all langevin 0.005 $t $d $r +fix 1 all langevin 0.005 0.005 $d $r +fix 1 all langevin 0.005 0.005 0.5 $r +fix 1 all langevin 0.005 0.005 0.5 571101 +fix_modify 1 temp MyTemp +fix 2 all setforce NULL 0. 0. +fix 3 all nve +fix 4 all phonon 10 50000 500000 map.in phonon sysdim 1 +fix_modify 4 temp MyTemp + +# 1 2 3 4 +thermo_style custom step temp pe etotal +thermo_modify temp MyTemp +thermo 100 + +# +run 2000000 + +CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE + +Your simulation uses code contributions which should be cited: + +- fix phonon command: doi:10.1016/j.cpc.2011.04.019 + +@Article{Kong11, + author = {L. T. Kong}, + title = {Phonon Dispersion Measured Directly from Molecular Dynamics Simulations}, + journal = {Comput.\ Phys.\ Commun.}, + year = 2011, + volume = 182, + pages = {2201--2207} +} + +CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE + +WARNING: Communication cutoff 2 is shorter than a bond length based estimate of 2.5. This may lead to errors. (src/comm.cpp:723) +WARNING: Communication cutoff 2 is shorter than a bond length based estimate of 2.5. This may lead to errors. 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with 64 atoms + +Performance: 38120276.772 tau/day, 88241.381 timesteps/s, 5.647 Matom-step/s +96.8% CPU use with 4 MPI tasks x 1 OpenMP threads + +MPI task timing breakdown: +Section | min time | avg time | max time |%varavg| %total +--------------------------------------------------------------- +Pair | 0 | 0 | 0 | 0.0 | 0.00 +Bond | 0.37899 | 0.39755 | 0.41982 | 2.3 | 1.75 +Neigh | 2.9184 | 3.0178 | 3.1717 | 5.4 | 13.31 +Comm | 10.429 | 10.694 | 11.003 | 6.2 | 47.18 +Output | 0.12974 | 0.14293 | 0.17878 | 5.5 | 0.63 +Modify | 6.4203 | 6.5794 | 6.7365 | 4.5 | 29.03 +Other | | 1.833 | | | 8.09 + +Nlocal: 16 ave 16 max 16 min +Histogram: 4 0 0 0 0 0 0 0 0 0 +Nghost: 4 ave 4 max 4 min +Histogram: 4 0 0 0 0 0 0 0 0 0 +Neighs: 0 ave 0 max 0 min +Histogram: 4 0 0 0 0 0 0 0 0 0 + +Total # of neighbors = 0 +Ave neighs/atom = 0 +Ave special neighs/atom = 6 +Neighbor list builds = 2000000 +Dangerous builds not checked +Total wall time: 0:00:22 diff --git a/examples/PACKAGES/phonon/2-1D-diatomic/log.lammps b/examples/PACKAGES/phonon/2-1D-diatomic/log.lammps deleted file mode 100644 index b5867bb658..0000000000 --- a/examples/PACKAGES/phonon/2-1D-diatomic/log.lammps +++ /dev/null @@ -1,20088 +0,0 @@ -LAMMPS (23 Sep 2013) -# 3D simple cubic lattice simulation -dimension 2 -boundary p f p - -units lj -atom_style bond -atom_modify sort 0 1. -bond_style harmonic -pair_style none -communicate single cutoff 2.0 - -# geometry -read_data data.pos - 2 = max bonds/atom - orthogonal box = (0 0 0) to (64 1 1) - 1 by 1 by 1 MPI processor grid - 64 atoms - 64 bonds - 2 = max # of 1-2 neighbors - 2 = max # of 1-3 neighbors - 4 = max # of 1-4 neighbors - 6 = max # of special neighbors - -# -neighbor 1.0 nsq -neigh_modify delay 0 check no - -#Langevin random seed -variable r equal 571101 - -#Langevin Temperature -variable t equal 0.005 - -# Langevin Damping variable -variable d equal 0.5 - -# Create velocities and equilibrate -compute MyTemp all temp/partial 1 0 0 -velocity all create $t 28711 mom yes rot yes dist gaussian temp MyTemp -velocity all create 0.0050000000000000001041 28711 mom yes rot yes dist gaussian temp MyTemp -velocity all set NULL 0.0 0.0 units box -# -fix 1 all langevin $t $t $d $r -fix 1 all langevin 0.0050000000000000001041 $t $d $r -fix 1 all langevin 0.0050000000000000001041 0.0050000000000000001041 $d $r -fix 1 all langevin 0.0050000000000000001041 0.0050000000000000001041 0.5 $r -fix 1 all langevin 0.0050000000000000001041 0.0050000000000000001041 0.5 571101 -fix_modify 1 temp MyTemp -fix 2 all setforce NULL 0. 0. -fix 3 all nve -fix 4 all phonon 10 50000 500000 map.in phonon sysdim 1 -fix_modify 4 temp MyTemp - -# 1 2 3 4 -thermo_style custom step temp pe etotal -thermo_modify temp MyTemp -thermo 100 - -# -run 2000000 -Memory usage per processor = 2.01061 Mbytes -Step Temp PotEng TotEng - 0 0.005 0 0.002421875 - 100 0.0044233185 0.00069227571 0.0028348206 - 200 0.0051557212 0.0012425996 0.003739902 - 300 0.004357315 0.0012750554 0.0033856298 - 400 0.0048269093 0.0014376622 0.0037756964 - 500 0.0047025425 0.0016352541 0.0039130482 - 600 0.0054651713 0.0016709504 0.0043181428 - 700 0.0053552729 0.0018353947 0.0044293551 - 800 0.005954909 0.0019755263 0.0048599354 - 900 0.0042057592 0.0023020508 0.0043392155 - 1000 0.0057669621 0.0025897902 0.0053831625 - 1100 0.0040680049 0.0026989519 0.0046693918 - 1200 0.0046829459 0.0024368094 0.0047051113 - 1300 0.0044905385 0.0024665322 0.0046416368 - 1400 0.0074275036 0.0018704053 0.0054681024 - 1500 0.0052733986 0.0017110596 0.0042653621 - 1600 0.0045302499 0.0017525366 0.0039468764 - 1700 0.0055159362 0.002127395 0.0047991766 - 1800 0.0051833134 0.0024402092 0.0049508766 - 1900 0.0052803653 0.0024879535 0.0050456305 - 2000 0.0056694273 0.0023283837 0.0050745125 - 2100 0.0057566849 0.0021451166 0.0049335108 - 2200 0.00386807 0.0021520647 0.0040256611 - 2300 0.0058041566 0.0023206647 0.0051320531 - 2400 0.0049628786 0.0021353417 0.004539236 - 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180200 0.0046227557 0.0033606421 0.0055997894 - 180300 0.0058760106 0.0031954553 0.0060416479 - 180400 0.0066399034 0.0028787069 0.0060949102 - 180500 0.0048316771 0.003121693 0.0054620366 - 180600 0.0043999536 0.0031631323 0.0052943598 - 180700 0.0050133232 0.0029488755 0.0053772039 - 180800 0.0060917075 0.003139579 0.0060902498 - 180900 0.0067565673 0.0031876283 0.0064603406 - 181000 0.0054760351 0.0034357265 0.0060881811 - 181100 0.0059791683 0.0031307651 0.0060269248 - 181200 0.0049620975 0.0027527775 0.0051562934 - 181300 0.0058168352 0.0025542441 0.0053717737 - 181400 0.0074124776 0.0027314387 0.0063218575 - 181500 0.0047401492 0.002528518 0.0048245278 - 181600 0.0053862645 0.0027190833 0.0053280552 - 181700 0.0054039109 0.0029065742 0.0055240935 - 181800 0.00733339 0.0028731752 0.0064252859 - 181900 0.006454915 0.003000843 0.0061274424 - 182000 0.0056203447 0.0037176893 0.0064400438 - 182100 0.0060120851 0.0031727342 0.0060848379 - 182200 0.0043869015 0.0025403986 0.004665304 - 182300 0.0040502603 0.0026548658 0.0046167107 - 182400 0.0047276291 0.0024992324 0.0047891777 - 182500 0.0069399783 0.0021612268 0.0055227788 - 182600 0.0052651879 0.0021067349 0.0046570603 - 182700 0.0046511944 0.0019013654 0.0041542877 - 182800 0.0039678969 0.0017224289 0.003644379 - 182900 0.0060322293 0.0019686185 0.0048904796 - 183000 0.0044312063 0.0024721146 0.0046184801 - 183100 0.0055569702 0.0024702265 0.005161884 - 183200 0.0044802585 0.0025738277 0.0047439529 - 183300 0.0039253332 0.0024418988 0.0043432321 - 183400 0.0054920333 0.002521262 0.0051814656 - 183500 0.0043290383 0.0027746516 0.0048715296 - 183600 0.0052618606 0.0025950347 0.0051437484 - 183700 0.0041607749 0.0033383627 0.0053537381 - 183800 0.0062872104 0.0033602091 0.0064055767 - 183900 0.0053335613 0.0031962745 0.0057797182 - 184000 0.0057493116 0.0029152922 0.005700115 - 184100 0.0034488087 0.0028402707 0.0045107874 - 184200 0.0052121074 0.002817431 0.0053420455 - 184300 0.0046878421 0.003004564 0.0052752375 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186500 0.004023298 0.0021850719 0.0041338569 - 186600 0.0036155255 0.002280809 0.0040320792 - 186700 0.0038579955 0.0027198323 0.0045885489 - 186800 0.0063677161 0.0025739598 0.0056583222 - 186900 0.0045225785 0.0024861386 0.0046767625 - 187000 0.0049835336 0.0020343537 0.0044482528 - 187100 0.0045320336 0.0021878754 0.0043830792 - 187200 0.0034144141 0.0026306899 0.0042845467 - 187300 0.0039057395 0.002513463 0.0044053056 - 187400 0.0058619531 0.0020707321 0.0049101156 - 187500 0.0064173394 0.0019263661 0.0050347649 - 187600 0.0053520084 0.0019748014 0.0045671805 - 187700 0.0052174347 0.0020493688 0.0045765637 - 187800 0.0046195121 0.0023494084 0.0045869846 - 187900 0.003689577 0.002147859 0.0039349979 - 188000 0.0059961492 0.0017618515 0.0046662363 - 188100 0.0041823325 0.0017718191 0.0037976365 - 188200 0.0043850261 0.00196323 0.004087227 - 188300 0.003635617 0.0019857711 0.0037467731 - 188400 0.0059524417 0.0016029899 0.0044862039 - 188500 0.0056924296 0.0018621911 0.0046194617 - 188600 0.0048042949 0.0024473011 0.0047743814 - 188700 0.0058318226 0.0022984831 0.0051232721 - 188800 0.0052188059 0.0026443254 0.0051721845 - 188900 0.0056113973 0.0025944274 0.0053124479 - 189000 0.0044310254 0.0022104356 0.0043567136 - 189100 0.0047866433 0.0025570562 0.0048755866 - 189200 0.0033139611 0.002889829 0.0044950289 - 189300 0.0038916042 0.0030517495 0.0049367453 - 189400 0.004604689 0.0023109722 0.0045413684 - 189500 0.0062908433 0.0017933712 0.0048404984 - 189600 0.0047164727 0.0021168432 0.0044013847 - 189700 0.0043846343 0.0023526239 0.0044764312 - 189800 0.0062542294 0.0024680157 0.0054974081 - 189900 0.0054322102 0.0028654338 0.0054966607 - 190000 0.0052922781 0.0035149977 0.0060784449 - 190100 0.0048195915 0.0033319567 0.0056664464 - 190200 0.0049659617 0.0031083355 0.0055137232 - 190300 0.0048846338 0.002618541 0.0049845355 - 190400 0.0072407499 0.0025871515 0.0060943898 - 190500 0.0051735903 0.0033501057 0.0058560635 - 190600 0.0040078499 0.0037742335 0.0057155358 - 190700 0.006697174 0.003039924 0.0062838677 - 190800 0.0053998872 0.0029342198 0.0055497901 - 190900 0.0050070716 0.0032378488 0.0056631491 - 191000 0.0044775182 0.0032919033 0.0054607011 - 191100 0.0048496929 0.0029186711 0.0052677411 - 191200 0.0046411987 0.0026224616 0.0048705422 - 191300 0.0055062313 0.0028360695 0.0055031503 - 191400 0.0043036098 0.0030423482 0.0051269092 - 191500 0.0047557858 0.0028837441 0.0051873279 - 191600 0.0049657398 0.0031398468 0.0055451271 - 191700 0.0057967036 0.0027231302 0.0055309085 - 191800 0.0046446397 0.0023950176 0.0046447649 - 191900 0.0060831854 0.0021788919 0.0051254348 - 192000 0.0050062294 0.0025966413 0.0050215337 - 192100 0.0043299953 0.0029248104 0.0050221519 - 192200 0.0055555236 0.0024065811 0.0050975378 - 192300 0.0055035662 0.0023360749 0.0050018648 - 192400 0.0035013393 0.0024301448 0.004126106 - 192500 0.0039670881 0.0021160113 0.0040375696 - 192600 0.0054090169 0.0020258664 0.0046458589 - 192700 0.0043622174 0.0025770528 0.0046900019 - 192800 0.0044188753 0.0025913243 0.004731717 - 192900 0.0054753877 0.0025689278 0.0052210687 - 193000 0.0030370073 0.0026801634 0.0041512138 - 193100 0.004409951 0.0022050277 0.0043410977 - 193200 0.0057759185 0.001896822 0.0046945325 - 193300 0.0042752982 0.0025307205 0.0046015681 - 193400 0.0055186183 0.0031917268 0.0058648075 - 193500 0.0060706248 0.0030096467 0.0059501056 - 193600 0.0042938989 0.00264227 0.0047221273 - 193700 0.0055878445 0.0026675461 0.0053741583 - 193800 0.0041577783 0.0032179247 0.0052318486 - 193900 0.0044302076 0.0028307011 0.004976583 - 194000 0.0045536136 0.0026532486 0.0048589052 - 194100 0.0042068026 0.0024913282 0.0045289982 - 194200 0.0037699595 0.0026229049 0.004448979 - 194300 0.0037420602 0.0026526448 0.0044652052 - 194400 0.003878494 0.0026486011 0.0045272466 - 194500 0.0046998411 0.0024972143 0.0047736999 - 194600 0.0074446112 0.0023454877 0.0059514713 - 194700 0.0035616348 0.0025592457 0.0042844125 - 194800 0.004454451 0.0026486558 0.0048062805 - 194900 0.0041375053 0.0031289022 0.0051330063 - 195000 0.0055855352 0.0023818302 0.0050873238 - 195100 0.0049993147 0.0022307876 0.0046523307 - 195200 0.0050902708 0.0024878171 0.004953417 - 195300 0.0052889476 0.0028110914 0.0053729254 - 195400 0.0069216615 0.0026928476 0.0060455273 - 195500 0.0056653594 0.0028165203 0.0055606787 - 195600 0.0068159974 0.0033075535 0.0066090523 - 195700 0.0038892912 0.0033528858 0.0052367612 - 195800 0.0050771126 0.0029442862 0.0054035126 - 195900 0.0049673801 0.0024786018 0.0048846766 - 196000 0.0045366143 0.0023858427 0.0045832652 - 196100 0.0034262945 0.0023407836 0.004000395 - 196200 0.0080690464 0.002105792 0.0060142364 - 196300 0.0055825313 0.0026808195 0.0053848581 - 196400 0.0058569898 0.0025960602 0.0054330397 - 196500 0.0049358445 0.0023874592 0.0047782588 - 196600 0.0057120089 0.0030756087 0.005842363 - 196700 0.0065281028 0.0036266314 0.0067886812 - 196800 0.0083678972 0.002787348 0.0068405482 - 196900 0.0053579919 0.0027321079 0.0053273852 - 197000 0.0051319658 0.0031094842 0.0055952801 - 197100 0.0051893931 0.0026560568 0.0051696691 - 197200 0.0057025248 0.0025227845 0.005284945 - 197300 0.0057190745 0.0021218735 0.0048920502 - 197400 0.0054308536 0.0021085758 0.0047391455 - 197500 0.0061738386 0.0024553693 0.0054458224 - 197600 0.0073637833 0.0034092835 0.006976116 - 197700 0.006880961 0.0038654894 0.0071984549 - 197800 0.0045154568 0.003905548 0.0060927224 - 197900 0.0058546478 0.0034661516 0.0063019967 - 198000 0.006251792 0.0032547858 0.0062829976 - 198100 0.0047231964 0.0027934021 0.0050812004 - 198200 0.0050989071 0.0024584673 0.0049282504 - 198300 0.0066451305 0.0021919512 0.0054106863 - 198400 0.0052993565 0.0027496567 0.0053165324 - 198500 0.0048914502 0.0030021438 0.00537144 - 198600 0.0045970991 0.0028914871 0.005118207 - 198700 0.0046075146 0.0028712859 0.0051030508 - 198800 0.0044019458 0.0030324028 0.0051645953 - 198900 0.0064983384 0.0028781354 0.006025768 - 199000 0.0043115478 0.0026259277 0.0047143336 - 199100 0.0052927869 0.0030187438 0.0055824374 - 199200 0.0046158741 0.0034427209 0.0056785349 - 199300 0.0057827879 0.0033809411 0.0061819789 - 199400 0.0047102404 0.0030595364 0.0053410591 - 199500 0.0065787425 0.0026770398 0.0058636182 - 199600 0.0051927359 0.0026411966 0.005156428 - 199700 0.0045327092 0.0027294203 0.0049249513 - 199800 0.0048496623 0.0025053467 0.0048544019 - 199900 0.0054228679 0.0020631595 0.0046898612 - 200000 0.0055794195 0.0018362356 0.0045387669 - 200100 0.0046262225 0.0020656778 0.0043065043 - 200200 0.003627737 0.002270457 0.0040276421 - 200300 0.0038479801 0.0021699958 0.0040338612 - 200400 0.0050120202 0.002216547 0.0046442443 - 200500 0.0049172792 0.0023821287 0.0047639358 - 200600 0.0036694163 0.0025848857 0.0043622592 - 200700 0.0041600694 0.0027527852 0.0047678188 - 200800 0.004511666 0.0024639128 0.004649251 - 200900 0.0066329627 0.0025066272 0.0057194686 - 201000 0.0050300515 0.0032750403 0.0057114715 - 201100 0.0059981294 0.0034641684 0.0063695123 - 201200 0.0053221902 0.0032550253 0.0058329612 - 201300 0.004780854 0.0027813602 0.0050970863 - 201400 0.0047724553 0.0027331203 0.0050447783 - 201500 0.0083500719 0.0026781623 0.0067227284 - 201600 0.0057064719 0.0026443441 0.0054084164 - 201700 0.0053270485 0.0031907506 0.0057710397 - 201800 0.0056772678 0.0027345683 0.0054844949 - 201900 0.0051556952 0.0026502128 0.0051475027 - 202000 0.0054386571 0.0024793145 0.0051136641 - 202100 0.0060716989 0.002756279 0.0056972581 - 202200 0.0040641357 0.0033367206 0.0053052863 - 202300 0.0046033751 0.0032435963 0.0054733561 - 202400 0.004246771 0.0028810152 0.0049380449 - 202500 0.0058791109 0.002499567 0.0053472613 - 202600 0.0044302003 0.0030500904 0.0051959687 - 202700 0.0045842744 0.0028628921 0.0050834 - 202800 0.0056273109 0.0031744904 0.0059002191 - 202900 0.0066554885 0.0030585302 0.0062822825 - 203000 0.0059381392 0.0028487683 0.0057250544 - 203100 0.0051322804 0.0031226977 0.005608646 - 203200 0.0055475824 0.0025834209 0.0052705311 - 203300 0.0049699258 0.0025155703 0.0049228781 - 203400 0.0050097429 0.0023647721 0.0047913663 - 203500 0.0044111825 0.0023675111 0.0045041776 - 203600 0.0040262051 0.0027285627 0.0046787558 - 203700 0.0053123872 0.003257171 0.0058303585 - 203800 0.005475602 0.0030955672 0.0057478119 - 203900 0.0063764118 0.0027558197 0.0058443942 - 204000 0.0063038368 0.0024937674 0.0055471884 - 204100 0.0050449743 0.0026723037 0.0051159631 - 204200 0.0067524323 0.0025882042 0.0058589137 - 204300 0.0073031627 0.0026445353 0.0061820047 - 204400 0.0050223894 0.002810413 0.0052431329 - 204500 0.0037718568 0.0030748839 0.004901877 - 204600 0.0062012174 0.0032083521 0.0062120668 - 204700 0.0054393438 0.0028176179 0.0054523 - 204800 0.0088331665 0.002493314 0.006771879 - 204900 0.0053942416 0.0025172599 0.0051300957 - 205000 0.0037609622 0.0030769793 0.0048986954 - 205100 0.0063160379 0.0030003872 0.006059718 - 205200 0.0042026933 0.0026768992 0.0047125788 - 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0.005405101 0.0026084756 0.0052265714 - 1962500 0.0041673234 0.0028148603 0.0048334076 - 1962600 0.004989111 0.0025712547 0.0049878554 - 1962700 0.0033936847 0.0024234008 0.0040672168 - 1962800 0.005146328 0.0024292192 0.0049219718 - 1962900 0.0062139592 0.0025410084 0.0055508949 - 1963000 0.0048856918 0.0024715717 0.0048380787 - 1963100 0.0048877481 0.0025687031 0.0049362061 - 1963200 0.0061600113 0.0027488979 0.0057326533 - 1963300 0.0051668485 0.0031212801 0.0056239723 - 1963400 0.004796229 0.0033849079 0.0057080813 - 1963500 0.0064901499 0.0027465439 0.0058902102 - 1963600 0.0049995249 0.0026733202 0.005094965 - 1963700 0.0060694867 0.0024461418 0.0053860494 - 1963800 0.0044389899 0.0024379986 0.0045881344 - 1963900 0.0041192671 0.0024972757 0.0044925457 - 1964000 0.0044731595 0.0020981707 0.0042648573 - 1964100 0.0061553204 0.0018181885 0.0047996718 - 1964200 0.0041696274 0.0017188646 0.0037385279 - 1964300 0.0035611192 0.0015705621 0.0032954792 - 1964400 0.0035782927 0.0019167752 0.0036500107 - 1964500 0.0056158655 0.0022641806 0.0049843654 - 1964600 0.0041059066 0.0023263417 0.0043151402 - 1964700 0.0038937764 0.0024393851 0.004325433 - 1964800 0.0069307578 0.0025497371 0.0059068229 - 1964900 0.0053878812 0.0027493608 0.0053591157 - 1965000 0.0064602479 0.0025418261 0.0056710086 - 1965100 0.0050866897 0.002606692 0.0050705573 - 1965200 0.0055577587 0.0026632069 0.0053552462 - 1965300 0.0053032321 0.0027575158 0.0053262688 - 1965400 0.0054482398 0.0025362095 0.0051752007 - 1965500 0.0058227454 0.0020405503 0.0048609426 - 1965600 0.0068704891 0.0024043677 0.0057322609 - 1965700 0.0068144301 0.0027667175 0.0060674571 - 1965800 0.0040656864 0.0024551339 0.0044244507 - 1965900 0.0063331825 0.0021690624 0.0052366976 - 1966000 0.0059347292 0.0022528503 0.0051274848 - 1966100 0.0038014443 0.002395169 0.0042364936 - 1966200 0.0051626019 0.002402328 0.0049029633 - 1966300 0.0055720666 0.0024380918 0.0051370616 - 1966400 0.0045167335 0.0020777425 0.0042655352 - 1966500 0.0051957139 0.0018010772 0.0043177511 - 1966600 0.0037150002 0.0020400365 0.0038394897 - 1966700 0.0041872098 0.0021180504 0.0041462302 - 1966800 0.00465358 0.0021848257 0.0044389035 - 1966900 0.0062002548 0.0027371496 0.0057403981 - 1967000 0.0057532758 0.0025965471 0.0053832901 - 1967100 0.0061909045 0.0026552122 0.0056539315 - 1967200 0.0058882778 0.0021289476 0.0049810822 - 1967300 0.0048178375 0.0021041628 0.0044378028 - 1967400 0.0047987529 0.0023754572 0.0046998532 - 1967500 0.0047794899 0.0022176643 0.0045327297 - 1967600 0.0044560078 0.0025284402 0.004686819 - 1967700 0.0046207226 0.0029978622 0.0052360248 - 1967800 0.0045441823 0.0027242031 0.0049252913 - 1967900 0.0042010496 0.0025077714 0.0045426548 - 1968000 0.0051831559 0.0015424749 0.0040530661 - 1968100 0.0044980132 0.0015126516 0.0036913768 - 1968200 0.0052936774 0.0019109596 0.0044750846 - 1968300 0.0054982661 0.0023438293 0.0050070519 - 1968400 0.0052859491 0.0022122354 0.004772617 - 1968500 0.0063679749 0.0020335453 0.0051180331 - 1968600 0.0059179053 0.0020508671 0.0049173525 - 1968700 0.0061646476 0.0020515531 0.0050375543 - 1968800 0.0055456491 0.002212246 0.0048984198 - 1968900 0.0036189282 0.0026052277 0.004358146 - 1969000 0.0055062192 0.002573247 0.0052403219 - 1969100 0.0043925083 0.0021020917 0.0042297129 - 1969200 0.0051957778 0.0021091525 0.0046258573 - 1969300 0.0059397662 0.0019518892 0.0048289634 - 1969400 0.0042516611 0.0019568573 0.0040162556 - 1969500 0.0056378026 0.0019161023 0.004646913 - 1969600 0.0056264339 0.0022012944 0.0049265983 - 1969700 0.0045997285 0.0025249533 0.0047529468 - 1969800 0.0062267986 0.002665873 0.0056819786 - 1969900 0.0049730875 0.0029549784 0.0053638176 - 1970000 0.0064854485 0.0030570939 0.0061984831 - 1970100 0.0080774649 0.0027469063 0.0066594283 - 1970200 0.0043251534 0.0025904999 0.0046854961 - 1970300 0.0062825382 0.0027827784 0.0058258829 - 1970400 0.004528342 0.0031298734 0.0053232891 - 1970500 0.0056682583 0.0029247608 0.0056703235 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0.0028103724 0.0051675368 - 1972700 0.0040923386 0.0028180666 0.0048002931 - 1972800 0.0052979951 0.0026281261 0.0051943425 - 1972900 0.0046227859 0.0026969517 0.0049361136 - 1973000 0.0043350752 0.0023557858 0.0044555878 - 1973100 0.0039664036 0.0028230566 0.0047442833 - 1973200 0.0053598809 0.0029705491 0.0055667414 - 1973300 0.0052497984 0.0029784724 0.0055213435 - 1973400 0.0047805678 0.0027277293 0.0050433169 - 1973500 0.0054698797 0.002779874 0.0054293469 - 1973600 0.0067283504 0.0023810291 0.0056400738 - 1973700 0.0041397623 0.0026570758 0.0046622731 - 1973800 0.0036262128 0.0029934372 0.0047498841 - 1973900 0.006031899 0.003181333 0.0061030341 - 1974000 0.0063327192 0.0033460501 0.006413461 - 1974100 0.0052555677 0.0031859296 0.0057315952 - 1974200 0.005185452 0.0031881479 0.0056998512 - 1974300 0.0061520968 0.0032340787 0.0062140006 - 1974400 0.0060844363 0.0031463562 0.006093505 - 1974500 0.0054164261 0.0030716635 0.0056952449 - 1974600 0.0054331191 0.0029142453 0.0055459123 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0.0029714565 0.0056678377 - 1976800 0.0038088425 0.0026669281 0.0045118362 - 1976900 0.0052066277 0.0022477273 0.0047696876 - 1977000 0.0042668185 0.0028161513 0.0048828915 - 1977100 0.0040233428 0.0032010428 0.0051498494 - 1977200 0.0059016387 0.0025410678 0.0053996741 - 1977300 0.0060788044 0.0025806854 0.0055251063 - 1977400 0.0062889813 0.0028776728 0.0059238981 - 1977500 0.0032107879 0.003219768 0.0047749934 - 1977600 0.0048271814 0.0031008448 0.0054390108 - 1977700 0.0039721478 0.0031140292 0.0050380383 - 1977800 0.0049130448 0.0027406432 0.0051203993 - 1977900 0.0039220526 0.0026374838 0.004537228 - 1978000 0.0049530761 0.0026458429 0.0050449892 - 1978100 0.0058477313 0.0027040842 0.0055365791 - 1978200 0.0046354224 0.0029584259 0.0052037086 - 1978300 0.005457118 0.0031401241 0.0057834156 - 1978400 0.0043750854 0.0035560459 0.0056752279 - 1978500 0.0050376813 0.0029973742 0.0054375011 - 1978600 0.0055113232 0.0025874049 0.005256952 - 1978700 0.0048874684 0.0028211325 0.0051885 - 1978800 0.004561218 0.0030247895 0.0052341295 - 1978900 0.004649609 0.0029502179 0.0052023723 - 1979000 0.0061386174 0.0029548338 0.0059282266 - 1979100 0.0043850939 0.0030199504 0.0051439803 - 1979200 0.0059819611 0.0027335317 0.0056310441 - 1979300 0.0048187475 0.0027734638 0.0051075446 - 1979400 0.0045799377 0.0029437671 0.0051621745 - 1979500 0.005523774 0.0024135131 0.0050890911 - 1979600 0.0040420342 0.0019942777 0.003952138 - 1979700 0.0057359773 0.0017813829 0.0045597469 - 1979800 0.0042200444 0.0023567126 0.0044007966 - 1979900 0.0051318171 0.0028423141 0.005328038 - 1980000 0.0064015161 0.0024439437 0.0055446781 - 1980100 0.0053352823 0.0025956758 0.0051799532 - 1980200 0.0050231942 0.002769345 0.0052024547 - 1980300 0.006619252 0.0020366298 0.00524283 - 1980400 0.0062049134 0.0018875618 0.0048930668 - 1980500 0.0051416895 0.0021138048 0.0046043107 - 1980600 0.0052995442 0.0028344629 0.0054014297 - 1980700 0.0056324243 0.0026775714 0.0054057769 - 1980800 0.0070507367 0.0029468265 0.0063620271 - 1980900 0.0048590894 0.0028670738 0.0052206952 - 1981000 0.0043643056 0.0030986563 0.0052126168 - 1981100 0.0059884883 0.0028801275 0.0057808015 - 1981200 0.0052383865 0.0025165771 0.0050539206 - 1981300 0.0042253591 0.0024423829 0.0044890413 - 1981400 0.0041889244 0.0027406088 0.0047696191 - 1981500 0.0042360903 0.003124121 0.0051759772 - 1981600 0.0055854364 0.0025034131 0.0052088588 - 1981700 0.0060298884 0.0023962616 0.0053169888 - 1981800 0.0051099318 0.0029115977 0.0053867209 - 1981900 0.007432557 0.0031682516 0.0067683964 - 1982000 0.0051651015 0.0027414071 0.0052432531 - 1982100 0.0031482323 0.0023919215 0.0039168466 - 1982200 0.0050324706 0.0019992191 0.004436822 - 1982300 0.0045776837 0.0022314753 0.0044487909 - 1982400 0.0050757808 0.0025842099 0.0050427912 - 1982500 0.0038937605 0.0025762614 0.0044623017 - 1982600 0.0048099064 0.0020768117 0.0044066102 - 1982700 0.0048078708 0.0020836694 0.0044124818 - 1982800 0.0038340538 0.0027345713 0.0045916911 - 1982900 0.0046449049 0.0026494406 0.0048993164 - 1983000 0.0055783579 0.0021691463 0.0048711634 - 1983100 0.0047203041 0.0019030225 0.0041894198 - 1983200 0.0055060166 0.0022998265 0.0049668032 - 1983300 0.0055737916 0.0024850769 0.0051848822 - 1983400 0.0050966465 0.0024651767 0.0049338649 - 1983500 0.0034818344 0.0028266297 0.0045131432 - 1983600 0.0059945363 0.0026177563 0.0055213598 - 1983700 0.004267897 0.0022676125 0.0043348751 - 1983800 0.0056603714 0.0022174523 0.0049591946 - 1983900 0.0051517181 0.0022974572 0.0047928206 - 1984000 0.0051474378 0.0025681994 0.0050614896 - 1984100 0.005460167 0.0024815444 0.0051263129 - 1984200 0.0054376744 0.0018492774 0.0044831509 - 1984300 0.0055410768 0.0018767829 0.004560742 - 1984400 0.0050647983 0.0021000771 0.0045533388 - 1984500 0.0043126595 0.0030772223 0.0051661667 - 1984600 0.0037685928 0.0029275743 0.0047529864 - 1984700 0.0081352754 0.0023483682 0.0062888923 - 1984800 0.0057769913 0.0024488912 0.0052471214 - 1984900 0.004978804 0.001879708 0.0042913162 - 1985000 0.0048145303 0.0016232973 0.0039553354 - 1985100 0.0051224975 0.0016960054 0.0041772151 - 1985200 0.0069831704 0.0019689625 0.0053514357 - 1985300 0.0060294024 0.002259717 0.0051802088 - 1985400 0.0057887876 0.0023596115 0.0051635555 - 1985500 0.005588287 0.0019500888 0.0046569153 - 1985600 0.0056547797 0.0018248935 0.0045639275 - 1985700 0.0033519597 0.0015875152 0.0032111206 - 1985800 0.0047733698 0.0019011104 0.0042132115 - 1985900 0.0049710853 0.0020709354 0.0044788048 - 1986000 0.0051061302 0.0020213273 0.0044946091 - 1986100 0.0054134899 0.0021487742 0.0047709334 - 1986200 0.0040267681 0.002647106 0.0045975718 - 1986300 0.0043519756 0.0028408882 0.0049488764 - 1986400 0.0067032628 0.0024620465 0.0057089395 - 1986500 0.005056597 0.0022323524 0.0046816416 - 1986600 0.0051228808 0.0019012453 0.0043826406 - 1986700 0.0058110347 0.0019400205 0.0047547404 - 1986800 0.0050110146 0.002240595 0.0046678052 - 1986900 0.005864026 0.0020852965 0.0049256841 - 1987000 0.0056545357 0.0017174938 0.0044564095 - 1987100 0.0056803806 0.0017661794 0.0045176137 - 1987200 0.0062633742 0.0024604312 0.0054942531 - 1987300 0.0054471498 0.0024218447 0.0050603078 - 1987400 0.0044758873 0.0021148092 0.0042828171 - 1987500 0.0051304638 0.0026949514 0.0051800198 - 1987600 0.0033567354 0.0028827272 0.0045086459 - 1987700 0.0057063021 0.0026394497 0.0054034398 - 1987800 0.0046798921 0.0024753942 0.004742217 - 1987900 0.0054774371 0.0019866846 0.0046398182 - 1988000 0.0050890975 0.0021466774 0.004611709 - 1988100 0.0038729382 0.0023440655 0.0042200199 - 1988200 0.0055760036 0.0018172397 0.0045181165 - 1988300 0.0047048483 0.0017158983 0.0039948092 - 1988400 0.0046541239 0.0018986344 0.0041529757 - 1988500 0.0042934389 0.0021489599 0.0042285943 - 1988600 0.0047159057 0.0027011784 0.0049854453 - 1988700 0.005847541 0.0027889251 0.0056213278 - 1988800 0.004829912 0.0025011755 0.0048406641 - 1988900 0.0056956836 0.0020999981 0.0048588448 - 1989000 0.0047076006 0.0022881468 0.0045683908 - 1989100 0.005091665 0.0021371748 0.0046034501 - 1989200 0.004117067 0.0018519146 0.0038461189 - 1989300 0.0060880931 0.0015364795 0.0044853996 - 1989400 0.0035161215 0.0018072419 0.0035103633 - 1989500 0.0043151298 0.0020787266 0.0041688676 - 1989600 0.0052430814 0.002514277 0.0050538946 - 1989700 0.0043809065 0.0025939534 0.0047159549 - 1989800 0.0041960335 0.0025453096 0.0045777634 - 1989900 0.0039563302 0.0026856849 0.0046020323 - 1990000 0.0057348699 0.0022228385 0.0050006661 - 1990100 0.0047898563 0.0022843105 0.0046043972 - 1990200 0.0051976815 0.0025090598 0.0050266868 - 1990300 0.0050077625 0.0023855288 0.0048111637 - 1990400 0.0053204764 0.0023640181 0.0049411239 - 1990500 0.0052841198 0.0020073376 0.0045668331 - 1990600 0.0053451514 0.0018676685 0.0044567262 - 1990700 0.0033328477 0.0019433734 0.0035577215 - 1990800 0.0044006934 0.0019865754 0.0041181613 - 1990900 0.0050452301 0.0020408853 0.0044846686 - 1991000 0.0065300025 0.0023365408 0.0054995107 - 1991100 0.0051928278 0.0024265468 0.0049418228 - 1991200 0.0053469544 0.0028286653 0.0054185964 - 1991300 0.0034592909 0.0029405703 0.0046161643 - 1991400 0.0057569225 0.002730733 0.0055192423 - 1991500 0.0057598209 0.002308152 0.0050980653 - 1991600 0.005152249 0.0025708244 0.005066445 - 1991700 0.0044006429 0.0029145105 0.0050460719 - 1991800 0.0053758242 0.0030241416 0.0056280565 - 1991900 0.0049695684 0.0032815402 0.0056886749 - 1992000 0.0055769618 0.0034554958 0.0061568366 - 1992100 0.0059583852 0.0032399942 0.006126087 - 1992200 0.0046716994 0.002824056 0.0050869104 - 1992300 0.0048192819 0.0025829998 0.0049173394 - 1992400 0.0038993345 0.002542284 0.0044310241 - 1992500 0.0058376134 0.0024547601 0.0052823541 - 1992600 0.0060848393 0.0020066323 0.0049539764 - 1992700 0.0052477907 0.0020321311 0.0045740297 - 1992800 0.005249679 0.0025529926 0.0050958058 - 1992900 0.0053727672 0.0029005984 0.0055030325 - 1993000 0.0052625154 0.002932028 0.0054810588 - 1993100 0.0047142363 0.0029994144 0.0052828727 - 1993200 0.0053191154 0.0028774698 0.0054539163 - 1993300 0.0048289049 0.0025951217 0.0049341224 - 1993400 0.0076168859 0.0025009687 0.0061903978 - 1993500 0.0039761104 0.0032317131 0.0051576416 - 1993600 0.0044341498 0.0032938349 0.0054416262 - 1993700 0.0044275168 0.0031057684 0.0052503469 - 1993800 0.0075731693 0.0026348982 0.0063031521 - 1993900 0.0038286962 0.0026274942 0.0044820189 - 1994000 0.0050633462 0.0021650901 0.0046176484 - 1994100 0.0056199345 0.0020324649 0.0047546207 - 1994200 0.0048056788 0.0024693387 0.0047970894 - 1994300 0.006459677 0.0024678261 0.0055967322 - 1994400 0.0053801503 0.0024082668 0.0050142771 - 1994500 0.0048374889 0.0022730389 0.0046161976 - 1994600 0.0071441213 0.0018187729 0.0052792067 - 1994700 0.0064209046 0.0015227998 0.0046329255 - 1994800 0.0059406221 0.0016856726 0.0045631614 - 1994900 0.0045269071 0.0019621556 0.0041548762 - 1995000 0.0052455402 0.0020446714 0.0045854799 - 1995100 0.0042616975 0.00222956 0.0042938197 - 1995200 0.0039930582 0.0022136127 0.0041477503 - 1995300 0.0041277274 0.0018235115 0.0038228795 - 1995400 0.0050126134 0.0016191577 0.0040471423 - 1995500 0.0051791589 0.0019933343 0.0045019894 - 1995600 0.0063261234 0.0020172697 0.0050814857 - 1995700 0.0040529898 0.0017794217 0.0037425886 - 1995800 0.004570197 0.0017709365 0.0039846257 - 1995900 0.0054443845 0.0021039712 0.0047410949 - 1996000 0.0065881402 0.0020022043 0.0051933347 - 1996100 0.0047293703 0.0021049099 0.0043956986 - 1996200 0.0058157538 0.002259823 0.0050768287 - 1996300 0.0040998142 0.0023433742 0.0043292217 - 1996400 0.0052792745 0.0026857358 0.0052428843 - 1996500 0.0044951832 0.0025509056 0.00472826 - 1996600 0.0066010422 0.0021231854 0.0053205652 - 1996700 0.0038160025 0.0020482724 0.0038966486 - 1996800 0.0039766657 0.0021095955 0.0040357929 - 1996900 0.0044950258 0.002243618 0.0044208961 - 1997000 0.0045608723 0.0024545671 0.0046637396 - 1997100 0.005528286 0.0025390388 0.0052168023 - 1997200 0.0045379632 0.0023606972 0.0045587731 - 1997300 0.004636872 0.0025142273 0.0047602122 - 1997400 0.0053189046 0.0027464507 0.0053227951 - 1997500 0.0048530074 0.002783892 0.0051345675 - 1997600 0.0057274054 0.0021685357 0.0049427477 - 1997700 0.0038524705 0.0019583496 0.00382439 - 1997800 0.0051296654 0.0022335132 0.0047181949 - 1997900 0.0051018744 0.0027812269 0.0052524473 - 1998000 0.0047275885 0.0028043102 0.0050942359 - 1998100 0.0070847667 0.0019055429 0.0053372267 - 1998200 0.0065207742 0.0018082562 0.0049667562 - 1998300 0.0061191428 0.0020378316 0.0050017913 - 1998400 0.0063659105 0.0026460546 0.0057295425 - 1998500 0.0043373725 0.0027045125 0.0048054273 - 1998600 0.0048756101 0.0024999167 0.0048615404 - 1998700 0.0046508855 0.0023965866 0.0046493593 - 1998800 0.0062661518 0.0022217336 0.0052569009 - 1998900 0.0061555738 0.0023546222 0.0053362283 - 1999000 0.0043069574 0.0024786217 0.0045648042 - 1999100 0.0055141568 0.0028549884 0.0055259081 - 1999200 0.0034372635 0.0027990632 0.0044639877 - 1999300 0.0048351937 0.0023526277 0.0046946746 - 1999400 0.0057087851 0.0020335116 0.0047987044 - 1999500 0.0033912965 0.0023030393 0.0039456986 - 1999600 0.0054813169 0.0023096891 0.004964702 - 1999700 0.0048389727 0.0021943385 0.0045382159 - 1999800 0.0059277298 0.0020055057 0.0048767498 - 1999900 0.0059290305 0.002299977 0.0051718512 - 2000000 0.0047343315 0.0026625608 0.0049557526 -Loop time of 36.7413 on 1 procs for 2000000 steps with 64 atoms - -Pair time (%) = 0 (0) -Bond time (%) = 6.21948 (16.9278) -Neigh time (%) = 3.63757 (9.9005) -Comm time (%) = 3.27223 (8.90612) -Outpt time (%) = 2.95884 (8.05317) -Other time (%) = 20.6532 (56.2125) - -Nlocal: 64 ave 64 max 64 min -Histogram: 1 0 0 0 0 0 0 0 0 0 -Nghost: 4 ave 4 max 4 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 - -Total # of neighbors = 0 -Ave neighs/atom = 0 -Ave special neighs/atom = 6 -Neighbor list builds = 2000000 -Dangerous builds = 0 - -Please see the log.cite file for references relevant to this simulation - diff --git a/examples/PACKAGES/phonon/2-1D-diatomic/phonon.bin.2000000 b/examples/PACKAGES/phonon/2-1D-diatomic/phonon.bin.2000000 deleted file mode 100644 index e68a1d56d4..0000000000 Binary files a/examples/PACKAGES/phonon/2-1D-diatomic/phonon.bin.2000000 and /dev/null differ diff --git a/examples/PACKAGES/phonon/2-1D-diatomic/phonon.log b/examples/PACKAGES/phonon/2-1D-diatomic/phonon.log deleted file mode 100644 index 86c0a385ce..0000000000 --- a/examples/PACKAGES/phonon/2-1D-diatomic/phonon.log +++ /dev/null @@ -1,206 +0,0 @@ -############################################################ -# group name of the atoms under study : all -# total number of atoms in the group : 64 -# dimension of the system : 1 D -# number of atoms per unit cell : 2 -# dimension of the FFT mesh : 32 x 1 x 1 -# number of wait steps before measurement : 500000 -# frequency of the measurement : 10 -# output result after this many measurement: 50000 -# number of processors used by this run : 1 -############################################################ -# mapping information between lattice index and atom id -# nx ny nz nucell -32 1 1 2 -# l1 l2 l3 k atom_id -0 0 0 0 1 -0 0 0 1 2 -1 0 0 0 3 -1 0 0 1 4 -2 0 0 0 5 -2 0 0 1 6 -3 0 0 0 7 -3 0 0 1 8 -4 0 0 0 9 -4 0 0 1 10 -5 0 0 0 11 -5 0 0 1 12 -6 0 0 0 13 -6 0 0 1 14 -7 0 0 0 15 -7 0 0 1 16 -8 0 0 0 17 -8 0 0 1 18 -9 0 0 0 19 -9 0 0 1 20 -10 0 0 0 21 -10 0 0 1 22 -11 0 0 0 23 -11 0 0 1 24 -12 0 0 0 25 -12 0 0 1 26 -13 0 0 0 27 -13 0 0 1 28 -14 0 0 0 29 -14 0 0 1 30 -15 0 0 0 31 -15 0 0 1 32 -16 0 0 0 33 -16 0 0 1 34 -17 0 0 0 35 -17 0 0 1 36 -18 0 0 0 37 -18 0 0 1 38 -19 0 0 0 39 -19 0 0 1 40 -20 0 0 0 41 -20 0 0 1 42 -21 0 0 0 43 -21 0 0 1 44 -22 0 0 0 45 -22 0 0 1 46 -23 0 0 0 47 -23 0 0 1 48 -24 0 0 0 49 -24 0 0 1 50 -25 0 0 0 51 -25 0 0 1 52 -26 0 0 0 53 -26 0 0 1 54 -27 0 0 0 55 -27 0 0 1 56 -28 0 0 0 57 -28 0 0 1 58 -29 0 0 0 59 -29 0 0 1 60 -30 0 0 0 61 -30 0 0 1 62 -31 0 0 0 63 -31 0 0 1 64 -############################################################ -############################################################ -# Current time step : 1000000 -# Total number of measurements : 50000 -# Average temperature of the measurement : 0.00499889 -# Boltzmann constant under current units : 1 -# basis vector A1 = [2 0 0] -# basis vector A2 = [0 1 0] -# basis vector A3 = [0 0 1] -############################################################ -# qx qy qz Phi(q) -0 0 0 2.0269 0 -1.43323 0 -1.43323 0 1.01345 0 -0.03125 0 0 2.06958 0 -1.44367 0.144297 -1.44367 -0.144297 1.03745 0 -0.0625 0 0 2.00734 -7.10386e-17 -1.36818 0.273607 -1.36818 -0.273607 1.02097 0 -0.09375 0 0 2.06033 7.36546e-16 -1.32894 0.389454 -1.32894 -0.389454 1.00889 3.19674e-16 -0.125 0 0 2.04516 7.25738e-16 -1.20961 0.516478 -1.20961 -0.516478 1.0073 2.84154e-16 -0.15625 0 0 2.05756 0 -1.12954 0.615757 -1.12954 -0.615757 1.02862 0 -0.1875 0 0 2.01319 0 -0.970491 0.627631 -0.970491 -0.627631 0.998014 0 -0.21875 0 0 1.92269 1.42077e-16 -0.863486 0.66779 -0.863486 -0.66779 1.00343 8.73509e-17 -0.25 0 0 1.99044 1.71855e-16 -0.671658 0.661397 -0.671658 -0.661397 0.956893 7.10386e-17 -0.28125 0 0 1.96341 -7.10386e-17 -0.556809 0.66713 -0.556809 -0.66713 0.987126 4.2268e-17 -0.3125 0 0 2.04354 0 -0.442943 0.661601 -0.442943 -0.661601 0.961726 1.77596e-17 -0.34375 0 0 1.98412 0 -0.313464 0.632666 -0.313464 -0.632666 1.01134 -2.21836e-17 -0.375 0 0 2.00509 2.17993e-17 -0.187554 0.499349 -0.187554 -0.499349 0.953607 -8.87982e-18 -0.40625 0 0 1.91679 0 -0.0962947 0.408121 -0.0962947 -0.408121 1.02919 0 -0.4375 0 0 1.98963 0 -0.0137565 0.277826 -0.0137565 -0.277826 1.01624 0 -0.46875 0 0 2.08228 0 -0.0312083 0.0872272 -0.0312083 -0.0872272 0.991567 0 -0.5 0 0 1.95481 0 0.0542224 0 0.0542224 0 1.00583 0 -0.53125 0 0 2.08228 0 -0.0312083 -0.0872272 -0.0312083 0.0872272 0.991567 0 -0.5625 0 0 1.98963 0 -0.0137565 -0.277826 -0.0137565 0.277826 1.01624 0 -0.59375 0 0 1.91679 0 -0.0962947 -0.408121 -0.0962947 0.408121 1.02919 0 -0.625 0 0 2.00509 -2.17993e-17 -0.187554 -0.499349 -0.187554 0.499349 0.953607 8.87982e-18 -0.65625 0 0 1.98412 0 -0.313464 -0.632666 -0.313464 0.632666 1.01134 2.21836e-17 -0.6875 0 0 2.04354 0 -0.442943 -0.661601 -0.442943 0.661601 0.961726 -1.77596e-17 -0.71875 0 0 1.96341 7.10386e-17 -0.556809 -0.66713 -0.556809 0.66713 0.987126 -4.2268e-17 -0.75 0 0 1.99044 -1.71855e-16 -0.671658 -0.661397 -0.671658 0.661397 0.956893 -7.10386e-17 -0.78125 0 0 1.92269 -1.42077e-16 -0.863486 -0.66779 -0.863486 0.66779 1.00343 -8.73509e-17 -0.8125 0 0 2.01319 0 -0.970491 -0.627631 -0.970491 0.627631 0.998014 0 -0.84375 0 0 2.05756 0 -1.12954 -0.615757 -1.12954 0.615757 1.02862 0 -0.875 0 0 2.04516 -7.25738e-16 -1.20961 -0.516478 -1.20961 0.516478 1.0073 -2.84154e-16 -0.90625 0 0 2.06033 -7.36546e-16 -1.32894 -0.389454 -1.32894 0.389454 1.00889 -3.19674e-16 -0.9375 0 0 2.00734 7.10386e-17 -1.36818 -0.273607 -1.36818 0.273607 1.02097 0 -0.96875 0 0 2.06958 0 -1.44367 -0.144297 -1.44367 0.144297 1.03745 0 -############################################################ -# Current time step : 1500000 -# Total number of measurements : 100000 -# Average temperature of the measurement : 0.00499969 -# Boltzmann constant under current units : 1 -# basis vector A1 = [2 0 0] -# basis vector A2 = [0 1 0] -# basis vector A3 = [0 0 1] -############################################################ -# qx qy qz Phi(q) -0 0 0 2.00227 0 -1.41582 0 -1.41582 0 1.00114 0 -0.03125 0 0 2.06839 -2.94857e-15 -1.44775 0.141336 -1.44775 -0.141336 1.03568 -1.48867e-15 -0.0625 0 0 1.99449 0 -1.35985 0.267438 -1.35985 -0.267438 0.997747 0 -0.09375 0 0 2.01906 7.07225e-16 -1.30258 0.390432 -1.30258 -0.390432 1.00279 3.55249e-16 -0.125 0 0 2.0047 0 -1.19787 0.503497 -1.19787 -0.503497 1.00067 -3.55249e-17 -0.15625 0 0 2.05042 4.26299e-16 -1.12849 0.613659 -1.12849 -0.613659 1.03457 1.85685e-16 -0.1875 0 0 1.99151 0 -0.971684 0.625667 -0.971684 -0.625667 0.990665 0 -0.21875 0 0 1.96519 -7.10498e-17 -0.861495 0.687109 -0.861495 -0.687109 1.0008 0 -0.25 0 0 2.01865 0 -0.687312 0.684014 -0.687312 -0.684014 0.977055 0 -0.28125 0 0 1.9933 0 -0.560168 0.698726 -0.560168 -0.698726 1.00805 -4.40715e-17 -0.3125 0 0 2.01323 0 -0.446505 0.648764 -0.446505 -0.648764 1.00283 -1.77625e-17 -0.34375 0 0 2.00398 0 -0.313827 0.630741 -0.313827 -0.630741 0.996834 0 -0.375 0 0 2.0191 0 -0.216211 0.499651 -0.216211 -0.499651 0.978322 0 -0.40625 0 0 1.97734 -4.44061e-18 -0.102328 0.398954 -0.102328 -0.398954 1.03793 0 -0.4375 0 0 1.99332 -2.22031e-18 -0.0639782 0.238226 -0.0639782 -0.238226 1.00811 -1.3774e-18 -0.46875 0 0 2.02854 0 -0.0151203 0.0911116 -0.0151203 -0.0911116 1.00593 0 -0.5 0 0 1.99466 0 0.0671755 0 0.0671755 0 0.967275 0 -0.53125 0 0 2.02854 0 -0.0151203 -0.0911116 -0.0151203 0.0911116 1.00593 0 -0.5625 0 0 1.99332 2.22031e-18 -0.0639782 -0.238226 -0.0639782 0.238226 1.00811 1.3774e-18 -0.59375 0 0 1.97734 4.44061e-18 -0.102328 -0.398954 -0.102328 0.398954 1.03793 0 -0.625 0 0 2.0191 0 -0.216211 -0.499651 -0.216211 0.499651 0.978322 0 -0.65625 0 0 2.00398 0 -0.313827 -0.630741 -0.313827 0.630741 0.996834 0 -0.6875 0 0 2.01323 0 -0.446505 -0.648764 -0.446505 0.648764 1.00283 1.77625e-17 -0.71875 0 0 1.9933 0 -0.560168 -0.698726 -0.560168 0.698726 1.00805 4.40715e-17 -0.75 0 0 2.01865 0 -0.687312 -0.684014 -0.687312 0.684014 0.977055 0 -0.78125 0 0 1.96519 7.10498e-17 -0.861495 -0.687109 -0.861495 0.687109 1.0008 0 -0.8125 0 0 1.99151 0 -0.971684 -0.625667 -0.971684 0.625667 0.990665 0 -0.84375 0 0 2.05042 -4.26299e-16 -1.12849 -0.613659 -1.12849 0.613659 1.03457 -1.85685e-16 -0.875 0 0 2.0047 0 -1.19787 -0.503497 -1.19787 0.503497 1.00067 3.55249e-17 -0.90625 0 0 2.01906 -7.07225e-16 -1.30258 -0.390432 -1.30258 0.390432 1.00279 -3.55249e-16 -0.9375 0 0 1.99449 0 -1.35985 -0.267438 -1.35985 0.267438 0.997747 0 -0.96875 0 0 2.06839 2.94857e-15 -1.44775 -0.141336 -1.44775 0.141336 1.03568 1.48867e-15 -############################################################ -# Current time step : 2000000 -# Total number of measurements : 150000 -# Average temperature of the measurement : 0.00499897 -# Boltzmann constant under current units : 1 -# basis vector A1 = [2 0 0] -# basis vector A2 = [0 1 0] -# basis vector A3 = [0 0 1] -############################################################ -# qx qy qz Phi(q) -0 0 0 1.99479 0 -1.41053 0 -1.41053 0 0.997396 0 -0.03125 0 0 2.03068 0 -1.41965 0.138345 -1.41965 -0.138345 1.0155 0 -0.0625 0 0 1.99892 7.10396e-17 -1.36162 0.269053 -1.36162 -0.269053 1.00066 0 -0.09375 0 0 2.00599 0 -1.29893 0.389829 -1.29893 -0.389829 0.995323 0 -0.125 0 0 1.991 6.87803e-16 -1.20232 0.495552 -1.20232 -0.495552 0.991252 2.84159e-16 -0.15625 0 0 2.05187 1.42079e-16 -1.12612 0.617447 -1.12612 -0.617447 1.02736 0 -0.1875 0 0 1.97476 7.10396e-17 -0.972012 0.630423 -0.972012 -0.630423 0.996946 0 -0.21875 0 0 2.00314 0 -0.862555 0.695244 -0.862555 -0.695244 0.999215 0 -0.25 0 0 1.9755 0 -0.69573 0.680591 -0.69573 -0.680591 0.988546 0 -0.28125 0 0 1.99393 0 -0.560979 0.692292 -0.560979 -0.692292 0.995507 -3.55198e-17 -0.3125 0 0 2.00817 0 -0.436753 0.642127 -0.436753 -0.642127 0.989051 0 -0.34375 0 0 2.02348 0 -0.310766 0.620888 -0.310766 -0.620888 1.01631 0 -0.375 0 0 2.01177 0 -0.213987 0.483325 -0.213987 -0.483325 0.98933 0 -0.40625 0 0 1.97394 0 -0.116509 0.382146 -0.116509 -0.382146 1.03672 0 -0.4375 0 0 1.98656 0 -0.0609164 0.250798 -0.0609164 -0.250798 1.01266 1.39007e-18 -0.46875 0 0 2.03013 0 -0.0242785 0.120597 -0.0242785 -0.120597 1.02741 1.78858e-19 -0.5 0 0 1.98872 0 0.0648313 0 0.0648313 0 0.973791 0 -0.53125 0 0 2.03013 0 -0.0242785 -0.120597 -0.0242785 0.120597 1.02741 -1.78858e-19 -0.5625 0 0 1.98656 0 -0.0609164 -0.250798 -0.0609164 0.250798 1.01266 -1.39007e-18 -0.59375 0 0 1.97394 0 -0.116509 -0.382146 -0.116509 0.382146 1.03672 0 -0.625 0 0 2.01177 0 -0.213987 -0.483325 -0.213987 0.483325 0.98933 0 -0.65625 0 0 2.02348 0 -0.310766 -0.620888 -0.310766 0.620888 1.01631 0 -0.6875 0 0 2.00817 0 -0.436753 -0.642127 -0.436753 0.642127 0.989051 0 -0.71875 0 0 1.99393 0 -0.560979 -0.692292 -0.560979 0.692292 0.995507 3.55198e-17 -0.75 0 0 1.9755 0 -0.69573 -0.680591 -0.69573 0.680591 0.988546 0 -0.78125 0 0 2.00314 0 -0.862555 -0.695244 -0.862555 0.695244 0.999215 0 -0.8125 0 0 1.97476 -7.10396e-17 -0.972012 -0.630423 -0.972012 0.630423 0.996946 0 -0.84375 0 0 2.05187 -1.42079e-16 -1.12612 -0.617447 -1.12612 0.617447 1.02736 0 -0.875 0 0 1.991 -6.87803e-16 -1.20232 -0.495552 -1.20232 0.495552 0.991252 -2.84159e-16 -0.90625 0 0 2.00599 0 -1.29893 -0.389829 -1.29893 0.389829 0.995323 0 -0.9375 0 0 1.99892 -7.10396e-17 -1.36162 -0.269053 -1.36162 0.269053 1.00066 0 -0.96875 0 0 2.03068 0 -1.41965 -0.138345 -1.41965 0.138345 1.0155 0 diff --git a/examples/voronoi/in.voronoi.2d b/examples/voronoi/in.voronoi.2d index 74bde73f1b..25628bd19a 100644 --- a/examples/voronoi/in.voronoi.2d +++ b/examples/voronoi/in.voronoi.2d @@ -7,46 +7,46 @@ variable len equal 4.0 variable lenz equal 10.0 dimension 2 -units metal -boundary p p p +units metal +boundary p p p #lattice sq 1.0 origin 0.5 0.5 0.0 lattice hex 1.0 origin 0.5 0.5 0.0 -atom_style atomic +atom_style atomic -region box block 0 ${len} 0 ${len} 0.0 ${lenz} +region box block 0 ${len} 0 ${len} -0.5 0.5 region atoms block 0 ${len} 0 ${len} 0.0 0.0 create_box 1 box create_atoms 1 region atoms -mass 1 1.0 +mass 1 1.0 pair_style lj/cut ${rcut} pair_coeff 1 1 0.0 1.0 -neighbor ${rskin} nsq +neighbor ${rskin} nsq # set the minimum communication cut-off comm_modify cutoff ${rcomm} -compute v1 all voronoi/atom neighbors yes -compute volvor all reduce sum c_v1[1] -variable volsys equal lz*lx*ly -variable err equal c_volvor-v_volsys -thermo_style custom c_volvor v_volsys vol v_err -thermo 1 +compute v1 all voronoi/atom neighbors yes +compute volvor all reduce sum c_v1[1] +variable volsys equal lz*lx*ly +variable err equal c_volvor-v_volsys +thermo_style custom c_volvor v_volsys vol v_err +thermo 1 # # TEST 1: Volume check for 2d bulk system # -run 0 +run 0 # # TEST 2: Volume check for 2d finite system # add margins in x and y directions # -change_box all boundary f f p -run 0 +change_box all boundary f f p +run 0 diff --git a/examples/voronoi/in.voronoi.data b/examples/voronoi/in.voronoi.data index e5d925c498..cbcc530649 100644 --- a/examples/voronoi/in.voronoi.data +++ b/examples/voronoi/in.voronoi.data @@ -4,24 +4,24 @@ variable len equal 4.0 variable lenz equal 10.0 dimension 2 -units metal -boundary f f p +units metal +boundary f f p lattice hex 1.0 origin 0.25 0.25 0.0 -atom_style atomic +atom_style atomic -region box block 0 ${len} 0 ${len} 0.0 ${lenz} +region box block 0 ${len} 0 ${len} -0.5 0.5 region atoms block 0 ${len} 0 ${len} 0.0 0.0 create_box 1 box create_atoms 1 region atoms -mass 1 1.0 +mass 1 1.0 pair_style lj/cut 2.5 pair_coeff 1 1 0.0 1.0 -neighbor 1.0 nsq +neighbor 1.0 nsq # # TEST 1: @@ -30,11 +30,11 @@ neighbor 1.0 nsq # This compute voronoi generates all three # types of quantity: per-atom, local, and global -compute v1 all voronoi/atom neighbors yes edge_histo 6 +compute v1 all voronoi/atom neighbors yes edge_histo 6 # write voronoi per-atom quantities to a file -dump dperatom all custom 1 dump.voro id type x y z c_v1[1] c_v1[2] +dump dperatom all custom 1 dump.voro id type x y z c_v1[1] c_v1[2] # writing voronoi local quantities to a file @@ -42,17 +42,17 @@ dump dlocal all local 1 dump.neighbors index c_v1[1] c_v1[2] c_v1[3] # sum up a voronoi per-atom quantity -compute volvor all reduce sum c_v1[1] +compute volvor all reduce sum c_v1[1] -variable volsys equal lz*lx*ly -variable err equal c_volvor-v_volsys +variable volsys equal lz*lx*ly +variable err equal c_volvor-v_volsys # output voronoi global quantities -thermo_style custom c_volvor v_volsys vol v_err c_v1[3] c_v1[4] c_v1[5] c_v1[6] c_v1[7] -thermo 1 +thermo_style custom c_volvor v_volsys vol v_err c_v1[3] c_v1[4] c_v1[5] c_v1[6] c_v1[7] +thermo 1 -run 0 +run 0 uncompute v1 uncompute volvor @@ -65,7 +65,7 @@ undump dlocal # This compute voronoi generates peratom and local and global quantities -compute v2 all voronoi/atom neighbors yes edge_histo 6 +compute v2 all voronoi/atom neighbors yes edge_histo 6 # write voronoi local quantities to a file @@ -73,11 +73,11 @@ dump d2 all local 1 dump.neighbors2 index c_v2[1] c_v2[2] c_v2[3] # sum up a voronoi local quantity -compute sumarea all reduce sum c_v2[3] inputs local +compute sumarea all reduce sum c_v2[3] inputs local # output voronoi global quantities -thermo_style custom c_sumarea c_v2[3] c_v2[4] c_v2[5] c_v2[6] c_v2[7] -thermo 1 +thermo_style custom c_sumarea c_v2[3] c_v2[4] c_v2[5] c_v2[6] c_v2[7] +thermo 1 -run 0 +run 0 diff --git a/examples/voronoi/log.27Nov18.voronoi.data.g++.1 b/examples/voronoi/log.27Nov18.voronoi.data.g++.1 deleted file mode 100644 index 04bc629d87..0000000000 --- a/examples/voronoi/log.27Nov18.voronoi.data.g++.1 +++ /dev/null @@ -1,170 +0,0 @@ -LAMMPS (27 Nov 2018) - using 1 OpenMP thread(s) per MPI task -# Exercise different output data options - -variable len equal 4.0 -variable lenz equal 10.0 - -dimension 2 -units metal -boundary f f p - -lattice hex 1.0 origin 0.25 0.25 0.0 -Lattice spacing in x,y,z = 1 1.73205 1 - -atom_style atomic - -region box block 0 ${len} 0 ${len} 0.0 ${lenz} -region box block 0 4 0 ${len} 0.0 ${lenz} -region box block 0 4 0 4 0.0 ${lenz} -region box block 0 4 0 4 0.0 10 -region atoms block 0 ${len} 0 ${len} 0.0 0.0 -region atoms block 0 4 0 ${len} 0.0 0.0 -region atoms block 0 4 0 4 0.0 0.0 -create_box 1 box -Created orthogonal box = (0 0 0) to (4 6.9282 10) - 1 by 1 by 1 MPI processor grid -create_atoms 1 region atoms -Created 32 atoms - Time spent = 0.000315666 secs - -mass 1 1.0 - -pair_style lj/cut 2.5 -pair_coeff 1 1 0.0 1.0 - -neighbor 1.0 nsq - -# -# TEST 1: -# - -# This compute voronoi generates all three -# types of quantity: per-atom, local, and global - -compute v1 all voronoi/atom neighbors yes edge_histo 6 - -# write voronoi per-atom quantities to a file - -dump dperatom all custom 1 dump.voro id type x y z c_v1[1] c_v1[2] - -# writing voronoi local quantities to a file - -dump dlocal all local 1 dump.neighbors index c_v1[1] c_v1[2] c_v1[3] - -# sum up a voronoi per-atom quantity - -compute volvor all reduce sum c_v1[1] - -variable volsys equal lz*lx*ly -variable err equal c_volvor-v_volsys - -# output voronoi global quantities - -thermo_style custom c_volvor v_volsys vol v_err c_v1[3] c_v1[4] c_v1[5] c_v1[6] c_v1[7] -thermo 1 - -run 0 -WARNING: No fixes defined, atoms won't move (src/verlet.cpp:55) -Neighbor list info ... - update every 1 steps, delay 10 steps, check yes - max neighbors/atom: 2000, page size: 100000 - master list distance cutoff = 3.5 - ghost atom cutoff = 3.5 - 1 neighbor lists, perpetual/occasional/extra = 1 0 0 - (1) pair lj/cut, perpetual - attributes: half, newton on - pair build: half/nsq/newton - stencil: none - bin: none -Per MPI rank memory allocation (min/avg/max) = 10.04 | 10.04 | 10.04 Mbytes -c_volvor v_volsys Volume v_err c_v1[3] c_v1[4] c_v1[5] c_v1[6] c_v1[7] - 277.12813 277.12813 27.712813 3.9790393e-13 0 186 12 36 0 -Loop time of 7.15256e-07 on 1 procs for 0 steps with 32 atoms - -0.0% CPU use with 1 MPI tasks x 1 OpenMP threads - -MPI task timing breakdown: -Section | min time | avg time | max time |%varavg| %total ---------------------------------------------------------------- -Pair | 0 | 0 | 0 | 0.0 | 0.00 -Neigh | 0 | 0 | 0 | 0.0 | 0.00 -Comm | 0 | 0 | 0 | 0.0 | 0.00 -Output | 0 | 0 | 0 | 0.0 | 0.00 -Modify | 0 | 0 | 0 | 0.0 | 0.00 -Other | | 7.153e-07 | | |100.00 - -Nlocal: 32 ave 32 max 32 min -Histogram: 1 0 0 0 0 0 0 0 0 0 -Nghost: 0 ave 0 max 0 min -Histogram: 1 0 0 0 0 0 0 0 0 0 -Neighs: 325 ave 325 max 325 min -Histogram: 1 0 0 0 0 0 0 0 0 0 - -Total # of neighbors = 325 -Ave neighs/atom = 10.1562 -Neighbor list builds = 0 -Dangerous builds = 0 - -uncompute v1 -uncompute volvor -undump dperatom -undump dlocal - -# -# TEST 2: -# - -# This compute voronoi generates -# local and global quantities, but -# not per-atom quantities - -compute v2 all voronoi/atom neighbors yes edge_histo 6 peratom no - -# write voronoi local quantities to a file - -dump d2 all local 1 dump.neighbors2 index c_v2[1] c_v2[2] c_v2[3] - -# sum up a voronoi local quantity - -compute sumarea all reduce sum c_v2[3] - -# output voronoi global quantities - -thermo_style custom c_sumarea c_v2[3] c_v2[4] c_v2[5] c_v2[6] c_v2[7] -thermo 1 - -run 0 -WARNING: No fixes defined, atoms won't move (src/verlet.cpp:55) -Per MPI rank memory allocation (min/avg/max) = 8.787 | 8.787 | 8.787 Mbytes -c_sumarea c_v2[3] c_v2[4] c_v2[5] c_v2[6] c_v2[7] - 1215.0706 0 186 12 36 0 -Loop time of 7.15256e-07 on 1 procs for 0 steps with 32 atoms - -139.8% CPU use with 1 MPI tasks x 1 OpenMP threads - -MPI task timing breakdown: -Section | min time | avg time | max time |%varavg| %total ---------------------------------------------------------------- -Pair | 0 | 0 | 0 | 0.0 | 0.00 -Neigh | 0 | 0 | 0 | 0.0 | 0.00 -Comm | 0 | 0 | 0 | 0.0 | 0.00 -Output | 0 | 0 | 0 | 0.0 | 0.00 -Modify | 0 | 0 | 0 | 0.0 | 0.00 -Other | | 7.153e-07 | | |100.00 - -Nlocal: 32 ave 32 max 32 min -Histogram: 1 0 0 0 0 0 0 0 0 0 -Nghost: 0 ave 0 max 0 min -Histogram: 1 0 0 0 0 0 0 0 0 0 -Neighs: 325 ave 325 max 325 min -Histogram: 1 0 0 0 0 0 0 0 0 0 - -Total # of neighbors = 325 -Ave neighs/atom = 10.1562 -Neighbor list builds = 0 -Dangerous builds = 0 - - - -Total wall time: 0:00:00 diff --git a/examples/voronoi/log.27Nov18.voronoi.data.g++.4 b/examples/voronoi/log.27Nov18.voronoi.data.g++.4 deleted file mode 100644 index be028e4d2f..0000000000 --- a/examples/voronoi/log.27Nov18.voronoi.data.g++.4 +++ /dev/null @@ -1,170 +0,0 @@ -LAMMPS (27 Nov 2018) - using 1 OpenMP thread(s) per MPI task -# Exercise different output data options - -variable len equal 4.0 -variable lenz equal 10.0 - -dimension 2 -units metal -boundary f f p - -lattice hex 1.0 origin 0.25 0.25 0.0 -Lattice spacing in x,y,z = 1 1.73205 1 - -atom_style atomic - -region box block 0 ${len} 0 ${len} 0.0 ${lenz} -region box block 0 4 0 ${len} 0.0 ${lenz} -region box block 0 4 0 4 0.0 ${lenz} -region box block 0 4 0 4 0.0 10 -region atoms block 0 ${len} 0 ${len} 0.0 0.0 -region atoms block 0 4 0 ${len} 0.0 0.0 -region atoms block 0 4 0 4 0.0 0.0 -create_box 1 box -Created orthogonal box = (0 0 0) to (4 6.9282 10) - 2 by 2 by 1 MPI processor grid -create_atoms 1 region atoms -Created 32 atoms - Time spent = 0.000311136 secs - -mass 1 1.0 - -pair_style lj/cut 2.5 -pair_coeff 1 1 0.0 1.0 - -neighbor 1.0 nsq - -# -# TEST 1: -# - -# This compute voronoi generates all three -# types of quantity: per-atom, local, and global - -compute v1 all voronoi/atom neighbors yes edge_histo 6 - -# write voronoi per-atom quantities to a file - -dump dperatom all custom 1 dump.voro id type x y z c_v1[1] c_v1[2] - -# writing voronoi local quantities to a file - -dump dlocal all local 1 dump.neighbors index c_v1[1] c_v1[2] c_v1[3] - -# sum up a voronoi per-atom quantity - -compute volvor all reduce sum c_v1[1] - -variable volsys equal lz*lx*ly -variable err equal c_volvor-v_volsys - -# output voronoi global quantities - -thermo_style custom c_volvor v_volsys vol v_err c_v1[3] c_v1[4] c_v1[5] c_v1[6] c_v1[7] -thermo 1 - -run 0 -WARNING: No fixes defined, atoms won't move (src/verlet.cpp:55) -Neighbor list info ... - update every 1 steps, delay 10 steps, check yes - max neighbors/atom: 2000, page size: 100000 - master list distance cutoff = 3.5 - ghost atom cutoff = 3.5 - 1 neighbor lists, perpetual/occasional/extra = 1 0 0 - (1) pair lj/cut, perpetual - attributes: half, newton on - pair build: half/nsq/newton - stencil: none - bin: none -Per MPI rank memory allocation (min/avg/max) = 9.922 | 9.922 | 9.922 Mbytes -c_volvor v_volsys Volume v_err c_v1[3] c_v1[4] c_v1[5] c_v1[6] c_v1[7] - 277.12813 277.12813 27.712813 3.4106051e-13 0 186 12 36 0 -Loop time of 1.40667e-05 on 4 procs for 0 steps with 32 atoms - -46.2% CPU use with 4 MPI tasks x 1 OpenMP threads - -MPI task timing breakdown: -Section | min time | avg time | max time |%varavg| %total ---------------------------------------------------------------- -Pair | 0 | 0 | 0 | 0.0 | 0.00 -Neigh | 0 | 0 | 0 | 0.0 | 0.00 -Comm | 0 | 0 | 0 | 0.0 | 0.00 -Output | 0 | 0 | 0 | 0.0 | 0.00 -Modify | 0 | 0 | 0 | 0.0 | 0.00 -Other | | 1.407e-05 | | |100.00 - -Nlocal: 8 ave 8 max 8 min -Histogram: 4 0 0 0 0 0 0 0 0 0 -Nghost: 24 ave 24 max 24 min -Histogram: 4 0 0 0 0 0 0 0 0 0 -Neighs: 81.25 ave 84 max 77 min -Histogram: 1 0 0 0 1 0 0 0 0 2 - -Total # of neighbors = 325 -Ave neighs/atom = 10.1562 -Neighbor list builds = 0 -Dangerous builds = 0 - -uncompute v1 -uncompute volvor -undump dperatom -undump dlocal - -# -# TEST 2: -# - -# This compute voronoi generates -# local and global quantities, but -# not per-atom quantities - -compute v2 all voronoi/atom neighbors yes edge_histo 6 peratom no - -# write voronoi local quantities to a file - -dump d2 all local 1 dump.neighbors2 index c_v2[1] c_v2[2] c_v2[3] - -# sum up a voronoi local quantity - -compute sumarea all reduce sum c_v2[3] - -# output voronoi global quantities - -thermo_style custom c_sumarea c_v2[3] c_v2[4] c_v2[5] c_v2[6] c_v2[7] -thermo 1 - -run 0 -WARNING: No fixes defined, atoms won't move (src/verlet.cpp:55) -Per MPI rank memory allocation (min/avg/max) = 8.671 | 8.671 | 8.671 Mbytes -c_sumarea c_v2[3] c_v2[4] c_v2[5] c_v2[6] c_v2[7] - 1215.0706 0 186 12 36 0 -Loop time of 2.71797e-05 on 4 procs for 0 steps with 32 atoms - -57.9% CPU use with 4 MPI tasks x 1 OpenMP threads - -MPI task timing breakdown: -Section | min time | avg time | max time |%varavg| %total ---------------------------------------------------------------- -Pair | 0 | 0 | 0 | 0.0 | 0.00 -Neigh | 0 | 0 | 0 | 0.0 | 0.00 -Comm | 0 | 0 | 0 | 0.0 | 0.00 -Output | 0 | 0 | 0 | 0.0 | 0.00 -Modify | 0 | 0 | 0 | 0.0 | 0.00 -Other | | 2.718e-05 | | |100.00 - -Nlocal: 8 ave 8 max 8 min -Histogram: 4 0 0 0 0 0 0 0 0 0 -Nghost: 24 ave 24 max 24 min -Histogram: 4 0 0 0 0 0 0 0 0 0 -Neighs: 81.25 ave 84 max 77 min -Histogram: 1 0 0 0 1 0 0 0 0 2 - -Total # of neighbors = 325 -Ave neighs/atom = 10.1562 -Neighbor list builds = 0 -Dangerous builds = 0 - - - -Total wall time: 0:00:00 diff --git a/examples/voronoi/log.27Nov18.voronoi.2d.g++.1 b/examples/voronoi/log.6Dec23.voronoi.2d.g++.1 similarity index 53% rename from examples/voronoi/log.27Nov18.voronoi.2d.g++.1 rename to examples/voronoi/log.6Dec23.voronoi.2d.g++.1 index a591db8b4f..0f1bc89bb9 100644 --- a/examples/voronoi/log.27Nov18.voronoi.2d.g++.1 +++ b/examples/voronoi/log.6Dec23.voronoi.2d.g++.1 @@ -1,4 +1,5 @@ -LAMMPS (27 Nov 2018) +LAMMPS (21 Nov 2023 - Development - patch_21Nov2023-132-g9edf553332) +OMP_NUM_THREADS environment is not set. Defaulting to 1 thread. (src/comm.cpp:98) using 1 OpenMP thread(s) per MPI task # Test volume definitions for 2d and finite systems @@ -9,57 +10,58 @@ variable len equal 4.0 variable lenz equal 10.0 dimension 2 -units metal -boundary p p p +units metal +boundary p p p #lattice sq 1.0 origin 0.5 0.5 0.0 lattice hex 1.0 origin 0.5 0.5 0.0 -Lattice spacing in x,y,z = 1 1.73205 1 +Lattice spacing in x,y,z = 1 1.7320508 1 -atom_style atomic +atom_style atomic -region box block 0 ${len} 0 ${len} 0.0 ${lenz} -region box block 0 4 0 ${len} 0.0 ${lenz} -region box block 0 4 0 4 0.0 ${lenz} -region box block 0 4 0 4 0.0 10 +region box block 0 ${len} 0 ${len} -0.5 0.5 +region box block 0 4 0 ${len} -0.5 0.5 +region box block 0 4 0 4 -0.5 0.5 region atoms block 0 ${len} 0 ${len} 0.0 0.0 region atoms block 0 4 0 ${len} 0.0 0.0 region atoms block 0 4 0 4 0.0 0.0 create_box 1 box -Created orthogonal box = (0 0 0) to (4 6.9282 10) +Created orthogonal box = (0 0 -0.5) to (4 6.9282032 0.5) 1 by 1 by 1 MPI processor grid create_atoms 1 region atoms Created 32 atoms - Time spent = 0.000315905 secs + using lattice units in orthogonal box = (0 0 -0.5) to (4 6.9282032 0.5) + create_atoms CPU = 0.000 seconds -mass 1 1.0 +mass 1 1.0 pair_style lj/cut ${rcut} pair_style lj/cut 10 pair_coeff 1 1 0.0 1.0 -neighbor ${rskin} nsq -neighbor 2 nsq +neighbor ${rskin} nsq +neighbor 2 nsq # set the minimum communication cut-off comm_modify cutoff ${rcomm} comm_modify cutoff 20 -compute v1 all voronoi/atom neighbors yes -compute volvor all reduce sum c_v1[1] -variable volsys equal lz*lx*ly -variable err equal c_volvor-v_volsys -thermo_style custom c_volvor v_volsys vol v_err -thermo 1 +compute v1 all voronoi/atom neighbors yes +compute volvor all reduce sum c_v1[1] +variable volsys equal lz*lx*ly +variable err equal c_volvor-v_volsys +thermo_style custom c_volvor v_volsys vol v_err +thermo 1 # # TEST 1: Volume check for 2d bulk system # -run 0 -WARNING: No fixes defined, atoms won't move (src/verlet.cpp:55) +run 0 +WARNING: No fixes with time integration, atoms won't move (src/verlet.cpp:60) +Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... - update every 1 steps, delay 10 steps, check yes + update: every = 1 steps, delay = 0 steps, check = yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 12 ghost atom cutoff = 20 @@ -69,12 +71,12 @@ Neighbor list info ... pair build: half/nsq/newton stencil: none bin: none -Per MPI rank memory allocation (min/avg/max) = 3.007 | 3.007 | 3.007 Mbytes -c_volvor v_volsys Volume v_err - 277.12813 277.12813 27.712813 5.6843419e-14 -Loop time of 9.53674e-07 on 1 procs for 0 steps with 32 atoms +Per MPI rank memory allocation (min/avg/max) = 3.008 | 3.008 | 3.008 Mbytes + c_volvor v_volsys Volume v_err + 27.712813 27.712813 27.712813 -3.5527137e-15 +Loop time of 6.33e-07 on 1 procs for 0 steps with 32 atoms -209.7% CPU use with 1 MPI tasks x 1 OpenMP threads +316.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total @@ -84,13 +86,13 @@ Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 -Other | | 9.537e-07 | | |100.00 +Other | | 6.33e-07 | | |100.00 -Nlocal: 32 ave 32 max 32 min +Nlocal: 32 ave 32 max 32 min Histogram: 1 0 0 0 0 0 0 0 0 0 -Nghost: 2415 ave 2415 max 2415 min +Nghost: 2415 ave 2415 max 2415 min Histogram: 1 0 0 0 0 0 0 0 0 0 -Neighs: 8256 ave 8256 max 8256 min +Neighs: 8256 ave 8256 max 8256 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8256 @@ -103,15 +105,17 @@ Dangerous builds = 0 # add margins in x and y directions # -change_box all boundary f f p -run 0 -WARNING: No fixes defined, atoms won't move (src/verlet.cpp:55) +change_box all boundary f f p +Changing box ... +run 0 +WARNING: No fixes with time integration, atoms won't move (src/verlet.cpp:60) +Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Per MPI rank memory allocation (min/avg/max) = 7.688 | 7.688 | 7.688 Mbytes -c_volvor v_volsys Volume v_err - 277.12813 277.12813 27.712813 3.4106051e-13 -Loop time of 4.76837e-07 on 1 procs for 0 steps with 32 atoms + c_volvor v_volsys Volume v_err + 27.712813 27.712813 27.712813 3.5527137e-14 +Loop time of 3.93e-07 on 1 procs for 0 steps with 32 atoms -209.7% CPU use with 1 MPI tasks x 1 OpenMP threads +254.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total @@ -121,13 +125,13 @@ Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 -Other | | 4.768e-07 | | |100.00 +Other | | 3.93e-07 | | |100.00 -Nlocal: 32 ave 32 max 32 min +Nlocal: 32 ave 32 max 32 min Histogram: 1 0 0 0 0 0 0 0 0 0 -Nghost: 0 ave 0 max 0 min +Nghost: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 -Neighs: 496 ave 496 max 496 min +Neighs: 496 ave 496 max 496 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 496 diff --git a/examples/voronoi/log.27Nov18.voronoi.2d.g++.4 b/examples/voronoi/log.6Dec23.voronoi.2d.g++.4 similarity index 51% rename from examples/voronoi/log.27Nov18.voronoi.2d.g++.4 rename to examples/voronoi/log.6Dec23.voronoi.2d.g++.4 index 841f8dcb81..f5a5052c4f 100644 --- a/examples/voronoi/log.27Nov18.voronoi.2d.g++.4 +++ b/examples/voronoi/log.6Dec23.voronoi.2d.g++.4 @@ -1,4 +1,5 @@ -LAMMPS (27 Nov 2018) +LAMMPS (21 Nov 2023 - Development - patch_21Nov2023-132-g9edf553332) +OMP_NUM_THREADS environment is not set. Defaulting to 1 thread. (src/comm.cpp:98) using 1 OpenMP thread(s) per MPI task # Test volume definitions for 2d and finite systems @@ -9,57 +10,58 @@ variable len equal 4.0 variable lenz equal 10.0 dimension 2 -units metal -boundary p p p +units metal +boundary p p p #lattice sq 1.0 origin 0.5 0.5 0.0 lattice hex 1.0 origin 0.5 0.5 0.0 -Lattice spacing in x,y,z = 1 1.73205 1 +Lattice spacing in x,y,z = 1 1.7320508 1 -atom_style atomic +atom_style atomic -region box block 0 ${len} 0 ${len} 0.0 ${lenz} -region box block 0 4 0 ${len} 0.0 ${lenz} -region box block 0 4 0 4 0.0 ${lenz} -region box block 0 4 0 4 0.0 10 +region box block 0 ${len} 0 ${len} -0.5 0.5 +region box block 0 4 0 ${len} -0.5 0.5 +region box block 0 4 0 4 -0.5 0.5 region atoms block 0 ${len} 0 ${len} 0.0 0.0 region atoms block 0 4 0 ${len} 0.0 0.0 region atoms block 0 4 0 4 0.0 0.0 create_box 1 box -Created orthogonal box = (0 0 0) to (4 6.9282 10) +Created orthogonal box = (0 0 -0.5) to (4 6.9282032 0.5) 2 by 2 by 1 MPI processor grid create_atoms 1 region atoms Created 32 atoms - Time spent = 0.000319481 secs + using lattice units in orthogonal box = (0 0 -0.5) to (4 6.9282032 0.5) + create_atoms CPU = 0.000 seconds -mass 1 1.0 +mass 1 1.0 pair_style lj/cut ${rcut} pair_style lj/cut 10 pair_coeff 1 1 0.0 1.0 -neighbor ${rskin} nsq -neighbor 2 nsq +neighbor ${rskin} nsq +neighbor 2 nsq # set the minimum communication cut-off comm_modify cutoff ${rcomm} comm_modify cutoff 20 -compute v1 all voronoi/atom neighbors yes -compute volvor all reduce sum c_v1[1] -variable volsys equal lz*lx*ly -variable err equal c_volvor-v_volsys -thermo_style custom c_volvor v_volsys vol v_err -thermo 1 +compute v1 all voronoi/atom neighbors yes +compute volvor all reduce sum c_v1[1] +variable volsys equal lz*lx*ly +variable err equal c_volvor-v_volsys +thermo_style custom c_volvor v_volsys vol v_err +thermo 1 # # TEST 1: Volume check for 2d bulk system # -run 0 -WARNING: No fixes defined, atoms won't move (src/verlet.cpp:55) +run 0 +WARNING: No fixes with time integration, atoms won't move (src/verlet.cpp:60) +Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... - update every 1 steps, delay 10 steps, check yes + update: every = 1 steps, delay = 0 steps, check = yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 12 ghost atom cutoff = 20 @@ -69,12 +71,12 @@ Neighbor list info ... pair build: half/nsq/newton stencil: none bin: none -Per MPI rank memory allocation (min/avg/max) = 3.042 | 3.042 | 3.042 Mbytes -c_volvor v_volsys Volume v_err - 277.12813 277.12813 27.712813 5.1159077e-13 -Loop time of 2.79546e-05 on 4 procs for 0 steps with 32 atoms +Per MPI rank memory allocation (min/avg/max) = 3.038 | 3.038 | 3.038 Mbytes + c_volvor v_volsys Volume v_err + 27.712813 27.712813 27.712813 2.1316282e-14 +Loop time of 2.18725e-06 on 4 procs for 0 steps with 32 atoms -51.9% CPU use with 4 MPI tasks x 1 OpenMP threads +45.7% CPU use with 4 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total @@ -84,13 +86,13 @@ Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 -Other | | 2.795e-05 | | |100.00 +Other | | 2.187e-06 | | |100.00 -Nlocal: 8 ave 8 max 8 min +Nlocal: 8 ave 8 max 8 min Histogram: 4 0 0 0 0 0 0 0 0 0 -Nghost: 2159 ave 2159 max 2159 min +Nghost: 2159 ave 2159 max 2159 min Histogram: 4 0 0 0 0 0 0 0 0 0 -Neighs: 2064 ave 2077 max 2051 min +Neighs: 2064 ave 2077 max 2051 min Histogram: 1 0 0 1 0 0 1 0 0 1 Total # of neighbors = 8256 @@ -103,15 +105,17 @@ Dangerous builds = 0 # add margins in x and y directions # -change_box all boundary f f p -run 0 -WARNING: No fixes defined, atoms won't move (src/verlet.cpp:55) -Per MPI rank memory allocation (min/avg/max) = 7.678 | 7.678 | 7.678 Mbytes -c_volvor v_volsys Volume v_err - 277.12813 277.12813 27.712813 3.4106051e-13 -Loop time of 1.88947e-05 on 4 procs for 0 steps with 32 atoms +change_box all boundary f f p +Changing box ... +run 0 +WARNING: No fixes with time integration, atoms won't move (src/verlet.cpp:60) +Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule +Per MPI rank memory allocation (min/avg/max) = 7.671 | 7.671 | 7.671 Mbytes + c_volvor v_volsys Volume v_err + 27.712813 27.712813 27.712813 3.907985e-14 +Loop time of 2.22e-06 on 4 procs for 0 steps with 32 atoms -47.6% CPU use with 4 MPI tasks x 1 OpenMP threads +112.6% CPU use with 4 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total @@ -121,13 +125,13 @@ Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 -Other | | 1.889e-05 | | |100.00 +Other | | 2.22e-06 | | |100.00 -Nlocal: 8 ave 8 max 8 min +Nlocal: 8 ave 8 max 8 min Histogram: 4 0 0 0 0 0 0 0 0 0 -Nghost: 24 ave 24 max 24 min +Nghost: 24 ave 24 max 24 min Histogram: 4 0 0 0 0 0 0 0 0 0 -Neighs: 124 ave 124 max 124 min +Neighs: 124 ave 124 max 124 min Histogram: 4 0 0 0 0 0 0 0 0 0 Total # of neighbors = 496 diff --git a/examples/voronoi/log.6Dec23.voronoi.data.g++.1 b/examples/voronoi/log.6Dec23.voronoi.data.g++.1 new file mode 100644 index 0000000000..b598b251dc --- /dev/null +++ b/examples/voronoi/log.6Dec23.voronoi.data.g++.1 @@ -0,0 +1,168 @@ +LAMMPS (21 Nov 2023 - Development - patch_21Nov2023-132-g9edf553332) +OMP_NUM_THREADS environment is not set. Defaulting to 1 thread. (src/comm.cpp:98) + using 1 OpenMP thread(s) per MPI task +# Exercise different output data options + +variable len equal 4.0 +variable lenz equal 10.0 + +dimension 2 +units metal +boundary f f p + +lattice hex 1.0 origin 0.25 0.25 0.0 +Lattice spacing in x,y,z = 1 1.7320508 1 + +atom_style atomic + +region box block 0 ${len} 0 ${len} -0.5 0.5 +region box block 0 4 0 ${len} -0.5 0.5 +region box block 0 4 0 4 -0.5 0.5 +region atoms block 0 ${len} 0 ${len} 0.0 0.0 +region atoms block 0 4 0 ${len} 0.0 0.0 +region atoms block 0 4 0 4 0.0 0.0 +create_box 1 box +Created orthogonal box = (0 0 -0.5) to (4 6.9282032 0.5) + 1 by 1 by 1 MPI processor grid +create_atoms 1 region atoms +Created 32 atoms + using lattice units in orthogonal box = (0 0 -0.5) to (4 6.9282032 0.5) + create_atoms CPU = 0.000 seconds + +mass 1 1.0 + +pair_style lj/cut 2.5 +pair_coeff 1 1 0.0 1.0 + +neighbor 1.0 nsq + +# +# TEST 1: +# + +# This compute voronoi generates all three +# types of quantity: per-atom, local, and global + +compute v1 all voronoi/atom neighbors yes edge_histo 6 + +# write voronoi per-atom quantities to a file + +dump dperatom all custom 1 dump.voro id type x y z c_v1[1] c_v1[2] + +# writing voronoi local quantities to a file + +dump dlocal all local 1 dump.neighbors index c_v1[1] c_v1[2] c_v1[3] + +# sum up a voronoi per-atom quantity + +compute volvor all reduce sum c_v1[1] + +variable volsys equal lz*lx*ly +variable err equal c_volvor-v_volsys + +# output voronoi global quantities + +thermo_style custom c_volvor v_volsys vol v_err c_v1[3] c_v1[4] c_v1[5] c_v1[6] c_v1[7] +thermo 1 + +run 0 +WARNING: No fixes with time integration, atoms won't move (src/verlet.cpp:60) +Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule +Neighbor list info ... + update: every = 1 steps, delay = 0 steps, check = yes + max neighbors/atom: 2000, page size: 100000 + master list distance cutoff = 3.5 + ghost atom cutoff = 3.5 + 1 neighbor lists, perpetual/occasional/extra = 1 0 0 + (1) pair lj/cut, perpetual + attributes: half, newton on + pair build: half/nsq/newton + stencil: none + bin: none +Per MPI rank memory allocation (min/avg/max) = 3.03 | 3.03 | 3.03 Mbytes + c_volvor v_volsys Volume v_err c_v1[3] c_v1[4] c_v1[5] c_v1[6] c_v1[7] + 27.712813 27.712813 27.712813 3.1974423e-14 0 186 12 36 0 +Loop time of 7.96e-07 on 1 procs for 0 steps with 32 atoms + +125.6% CPU use with 1 MPI tasks x 1 OpenMP threads + +MPI task timing breakdown: +Section | min time | avg time | max time |%varavg| %total +--------------------------------------------------------------- +Pair | 0 | 0 | 0 | 0.0 | 0.00 +Neigh | 0 | 0 | 0 | 0.0 | 0.00 +Comm | 0 | 0 | 0 | 0.0 | 0.00 +Output | 0 | 0 | 0 | 0.0 | 0.00 +Modify | 0 | 0 | 0 | 0.0 | 0.00 +Other | | 7.96e-07 | | |100.00 + +Nlocal: 32 ave 32 max 32 min +Histogram: 1 0 0 0 0 0 0 0 0 0 +Nghost: 0 ave 0 max 0 min +Histogram: 1 0 0 0 0 0 0 0 0 0 +Neighs: 325 ave 325 max 325 min +Histogram: 1 0 0 0 0 0 0 0 0 0 + +Total # of neighbors = 325 +Ave neighs/atom = 10.15625 +Neighbor list builds = 0 +Dangerous builds = 0 + +uncompute v1 +uncompute volvor +undump dperatom +undump dlocal + +# +# TEST 2: +# + +# This compute voronoi generates peratom and local and global quantities + +compute v2 all voronoi/atom neighbors yes edge_histo 6 + +# write voronoi local quantities to a file + +dump d2 all local 1 dump.neighbors2 index c_v2[1] c_v2[2] c_v2[3] + +# sum up a voronoi local quantity + +compute sumarea all reduce sum c_v2[3] inputs local + +# output voronoi global quantities + +thermo_style custom c_sumarea c_v2[3] c_v2[4] c_v2[5] c_v2[6] c_v2[7] +thermo 1 + +run 0 +WARNING: No fixes with time integration, atoms won't move (src/verlet.cpp:60) +Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule +Per MPI rank memory allocation (min/avg/max) = 3.03 | 3.03 | 3.03 Mbytes + c_sumarea c_v2[3] c_v2[4] c_v2[5] c_v2[6] c_v2[7] + 171.39013 0 186 12 36 0 +Loop time of 3.74e-07 on 1 procs for 0 steps with 32 atoms + +0.0% CPU use with 1 MPI tasks x 1 OpenMP threads + +MPI task timing breakdown: +Section | min time | avg time | max time |%varavg| %total +--------------------------------------------------------------- +Pair | 0 | 0 | 0 | 0.0 | 0.00 +Neigh | 0 | 0 | 0 | 0.0 | 0.00 +Comm | 0 | 0 | 0 | 0.0 | 0.00 +Output | 0 | 0 | 0 | 0.0 | 0.00 +Modify | 0 | 0 | 0 | 0.0 | 0.00 +Other | | 3.74e-07 | | |100.00 + +Nlocal: 32 ave 32 max 32 min +Histogram: 1 0 0 0 0 0 0 0 0 0 +Nghost: 0 ave 0 max 0 min +Histogram: 1 0 0 0 0 0 0 0 0 0 +Neighs: 325 ave 325 max 325 min +Histogram: 1 0 0 0 0 0 0 0 0 0 + +Total # of neighbors = 325 +Ave neighs/atom = 10.15625 +Neighbor list builds = 0 +Dangerous builds = 0 +Total wall time: 0:00:00 diff --git a/examples/voronoi/log.6Dec23.voronoi.data.g++.4 b/examples/voronoi/log.6Dec23.voronoi.data.g++.4 new file mode 100644 index 0000000000..dc0855c2c7 --- /dev/null +++ b/examples/voronoi/log.6Dec23.voronoi.data.g++.4 @@ -0,0 +1,168 @@ +LAMMPS (21 Nov 2023 - Development - patch_21Nov2023-132-g9edf553332) +OMP_NUM_THREADS environment is not set. Defaulting to 1 thread. (src/comm.cpp:98) + using 1 OpenMP thread(s) per MPI task +# Exercise different output data options + +variable len equal 4.0 +variable lenz equal 10.0 + +dimension 2 +units metal +boundary f f p + +lattice hex 1.0 origin 0.25 0.25 0.0 +Lattice spacing in x,y,z = 1 1.7320508 1 + +atom_style atomic + +region box block 0 ${len} 0 ${len} -0.5 0.5 +region box block 0 4 0 ${len} -0.5 0.5 +region box block 0 4 0 4 -0.5 0.5 +region atoms block 0 ${len} 0 ${len} 0.0 0.0 +region atoms block 0 4 0 ${len} 0.0 0.0 +region atoms block 0 4 0 4 0.0 0.0 +create_box 1 box +Created orthogonal box = (0 0 -0.5) to (4 6.9282032 0.5) + 2 by 2 by 1 MPI processor grid +create_atoms 1 region atoms +Created 32 atoms + using lattice units in orthogonal box = (0 0 -0.5) to (4 6.9282032 0.5) + create_atoms CPU = 0.000 seconds + +mass 1 1.0 + +pair_style lj/cut 2.5 +pair_coeff 1 1 0.0 1.0 + +neighbor 1.0 nsq + +# +# TEST 1: +# + +# This compute voronoi generates all three +# types of quantity: per-atom, local, and global + +compute v1 all voronoi/atom neighbors yes edge_histo 6 + +# write voronoi per-atom quantities to a file + +dump dperatom all custom 1 dump.voro id type x y z c_v1[1] c_v1[2] + +# writing voronoi local quantities to a file + +dump dlocal all local 1 dump.neighbors index c_v1[1] c_v1[2] c_v1[3] + +# sum up a voronoi per-atom quantity + +compute volvor all reduce sum c_v1[1] + +variable volsys equal lz*lx*ly +variable err equal c_volvor-v_volsys + +# output voronoi global quantities + +thermo_style custom c_volvor v_volsys vol v_err c_v1[3] c_v1[4] c_v1[5] c_v1[6] c_v1[7] +thermo 1 + +run 0 +WARNING: No fixes with time integration, atoms won't move (src/verlet.cpp:60) +Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule +Neighbor list info ... + update: every = 1 steps, delay = 0 steps, check = yes + max neighbors/atom: 2000, page size: 100000 + master list distance cutoff = 3.5 + ghost atom cutoff = 3.5 + 1 neighbor lists, perpetual/occasional/extra = 1 0 0 + (1) pair lj/cut, perpetual + attributes: half, newton on + pair build: half/nsq/newton + stencil: none + bin: none +Per MPI rank memory allocation (min/avg/max) = 2.921 | 2.921 | 2.921 Mbytes + c_volvor v_volsys Volume v_err c_v1[3] c_v1[4] c_v1[5] c_v1[6] c_v1[7] + 27.712813 27.712813 27.712813 3.907985e-14 0 186 12 36 0 +Loop time of 2.21425e-06 on 4 procs for 0 steps with 32 atoms + +45.2% CPU use with 4 MPI tasks x 1 OpenMP threads + +MPI task timing breakdown: +Section | min time | avg time | max time |%varavg| %total +--------------------------------------------------------------- +Pair | 0 | 0 | 0 | 0.0 | 0.00 +Neigh | 0 | 0 | 0 | 0.0 | 0.00 +Comm | 0 | 0 | 0 | 0.0 | 0.00 +Output | 0 | 0 | 0 | 0.0 | 0.00 +Modify | 0 | 0 | 0 | 0.0 | 0.00 +Other | | 2.214e-06 | | |100.00 + +Nlocal: 8 ave 8 max 8 min +Histogram: 4 0 0 0 0 0 0 0 0 0 +Nghost: 24 ave 24 max 24 min +Histogram: 4 0 0 0 0 0 0 0 0 0 +Neighs: 81.25 ave 84 max 77 min +Histogram: 1 0 0 0 1 0 0 0 0 2 + +Total # of neighbors = 325 +Ave neighs/atom = 10.15625 +Neighbor list builds = 0 +Dangerous builds = 0 + +uncompute v1 +uncompute volvor +undump dperatom +undump dlocal + +# +# TEST 2: +# + +# This compute voronoi generates peratom and local and global quantities + +compute v2 all voronoi/atom neighbors yes edge_histo 6 + +# write voronoi local quantities to a file + +dump d2 all local 1 dump.neighbors2 index c_v2[1] c_v2[2] c_v2[3] + +# sum up a voronoi local quantity + +compute sumarea all reduce sum c_v2[3] inputs local + +# output voronoi global quantities + +thermo_style custom c_sumarea c_v2[3] c_v2[4] c_v2[5] c_v2[6] c_v2[7] +thermo 1 + +run 0 +WARNING: No fixes with time integration, atoms won't move (src/verlet.cpp:60) +Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule +Per MPI rank memory allocation (min/avg/max) = 2.921 | 2.921 | 2.921 Mbytes + c_sumarea c_v2[3] c_v2[4] c_v2[5] c_v2[6] c_v2[7] + 171.39013 0 186 12 36 0 +Loop time of 1.82375e-06 on 4 procs for 0 steps with 32 atoms + +82.2% CPU use with 4 MPI tasks x 1 OpenMP threads + +MPI task timing breakdown: +Section | min time | avg time | max time |%varavg| %total +--------------------------------------------------------------- +Pair | 0 | 0 | 0 | 0.0 | 0.00 +Neigh | 0 | 0 | 0 | 0.0 | 0.00 +Comm | 0 | 0 | 0 | 0.0 | 0.00 +Output | 0 | 0 | 0 | 0.0 | 0.00 +Modify | 0 | 0 | 0 | 0.0 | 0.00 +Other | | 1.824e-06 | | |100.00 + +Nlocal: 8 ave 8 max 8 min +Histogram: 4 0 0 0 0 0 0 0 0 0 +Nghost: 24 ave 24 max 24 min +Histogram: 4 0 0 0 0 0 0 0 0 0 +Neighs: 81.25 ave 84 max 77 min +Histogram: 1 0 0 0 1 0 0 0 0 2 + +Total # of neighbors = 325 +Ave neighs/atom = 10.15625 +Neighbor list builds = 0 +Dangerous builds = 0 +Total wall time: 0:00:00 diff --git a/lib/pace/Install.py b/lib/pace/Install.py index 8d31852e44..fcd9497937 100644 --- a/lib/pace/Install.py +++ b/lib/pace/Install.py @@ -18,11 +18,11 @@ from install_helpers import fullpath, geturl, checkmd5sum, getfallback # settings thisdir = fullpath('.') -version ='v.2023.10.04' +version ='v.2023.11.25.fix' # known checksums for different PACE versions. used to validate the download. checksums = { \ - 'v.2023.10.04': '70ff79f4e59af175e55d24f3243ad1ff' + 'v.2023.11.25.fix': 'b45de9a633f42ed65422567e3ce56f9f' } parser = ArgumentParser(prog='Install.py', description="LAMMPS library build wrapper script") diff --git a/src/.gitignore b/src/.gitignore index 3ee771e139..e2c9fa6d5b 100644 --- a/src/.gitignore +++ b/src/.gitignore @@ -629,6 +629,8 @@ /compute_pressure_grem.h /compute_ptm_atom.cpp /compute_ptm_atom.h +/compute_rattlers_atom.cpp +/compute_rattlers_atom.h /compute_rigid_local.cpp /compute_rigid_local.h /compute_smd_triangle_vertices.cpp @@ -912,6 +914,8 @@ /fix_nvt_sllod_eff.h /fix_nve_tri.cpp /fix_nve_tri.h +/fix_nonaffine_displacement.cpp +/fix_nonaffine_displacement.h /fix_oneway.cpp /fix_oneway.h /fix_orient_bcc.cpp diff --git a/src/EXTRA-COMPUTE/compute_rattlers_atom.cpp b/src/EXTRA-COMPUTE/compute_rattlers_atom.cpp new file mode 100644 index 0000000000..602923b58a --- /dev/null +++ b/src/EXTRA-COMPUTE/compute_rattlers_atom.cpp @@ -0,0 +1,312 @@ +// clang-format off +/* ---------------------------------------------------------------------- + LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator + https://www.lammps.org/, Sandia National Laboratories + LAMMPS development team: developers@lammps.org + + Copyright (2003) Sandia Corporation. Under the terms of Contract + DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains + certain rights in this software. This software is distributed under + the GNU General Public License. + + See the README file in the top-level LAMMPS directory. +------------------------------------------------------------------------- */ + +/* ---------------------------------------------------------------------- + Contributing authors: Joel Clemmer (SNL), Ishan Srivastava (LBNL) +------------------------------------------------------------------------- */ + +#include "compute_rattlers_atom.h" + +#include "atom.h" +#include "comm.h" +#include "error.h" +#include "force.h" +#include "memory.h" +#include "neigh_list.h" +#include "neigh_request.h" +#include "neighbor.h" +#include "pair.h" +#include "update.h" + +#include +#include + +using namespace LAMMPS_NS; + +enum { TYPE, RADIUS }; + +/* ---------------------------------------------------------------------- */ + +ComputeRattlersAtom::ComputeRattlersAtom(LAMMPS *lmp, int narg, char **arg) : + Compute(lmp, narg, arg), ncontacts(nullptr), rattler(nullptr) +{ + if (narg != 6) error->all(FLERR, "Illegal compute rattlers/atom command"); + + if (strcmp(arg[3], "type") == 0) + cutstyle = TYPE; + else if (strcmp(arg[3], "radius") == 0) + cutstyle = RADIUS; + else + error->all(FLERR, "Illegal compute rattlers/atom command"); + + if (cutstyle == RADIUS && !atom->radius_flag) + error->all(FLERR, "Compute rattlers/atom radius style requires atom attribute radius"); + + ncontacts_rattler = utils::inumeric(FLERR, arg[4], false, lmp); + max_tries = utils::inumeric(FLERR, arg[5], false, lmp); + + nmax = 0; + invoked_peratom = -1; + + scalar_flag = 1; + extscalar = 1; + peratom_flag = 1; + size_peratom_cols = 0; + comm_forward = 1; + comm_reverse = 1; +} + +/* ---------------------------------------------------------------------- */ + +ComputeRattlersAtom::~ComputeRattlersAtom() +{ + memory->destroy(ncontacts); + memory->destroy(rattler); +} + +/* ---------------------------------------------------------------------- */ + +void ComputeRattlersAtom::init() +{ + if (force->pair == nullptr) error->all(FLERR, "No pair style is defined for compute rattlers"); + + // Cannot calculate distance from radii for JKR/DMT + if (force->pair->beyond_contact) + error->all(FLERR, "Compute rattlers does not currently support pair styles that extend beyond contact"); + + // need an occasional half neighbor list + // set size to same value as request made by force->pair + // this should enable it to always be a copy list (e.g. for granular pstyle) + + auto pairrequest = neighbor->find_request(force->pair); + if (pairrequest && pairrequest->get_size()) + neighbor->add_request(this, NeighConst::REQ_SIZE | NeighConst::REQ_OCCASIONAL); + else + neighbor->add_request(this, NeighConst::REQ_OCCASIONAL); +} + +/* ---------------------------------------------------------------------- */ + +void ComputeRattlersAtom::init_list(int /*id*/, NeighList *ptr) +{ + list = ptr; +} + +/* ---------------------------------------------------------------------- */ + +void ComputeRattlersAtom::compute_peratom() +{ + if (invoked_peratom == update->ntimestep) return; + invoked_peratom = update->ntimestep; + + int i, j, ii, jj, inum, jnum, itype, jtype, tmp_flag; + tagint itag, jtag; + double xtmp, ytmp, ztmp, delx, dely, delz; + double rsq, radsum; + + if (nmax < atom->nmax) { + nmax = atom->nmax; + memory->destroy(ncontacts); + memory->destroy(rattler); + memory->create(ncontacts, nmax, "rattlers:ncontacts"); + memory->create(rattler, nmax, "rattlers:rattler"); + vector_atom = rattler; + } + + for (i = 0; i < nmax; i++) rattler[i] = 0; + + int *ilist, *jlist, *numneigh, **firstneigh; + + double **x = atom->x; + double *radius = atom->radius; + tagint *tag = atom->tag; + int *type = atom->type; + int *mask = atom->mask; + int nlocal = atom->nlocal; + int newton_pair = force->newton_pair; + + // invoke half neighbor list (will copy or build if necessary) + neighbor->build_one(list); + + inum = list->inum; + ilist = list->ilist; + numneigh = list->numneigh; + firstneigh = list->firstneigh; + + Pair *pair = force->pair; + double **cutsq = force->pair->cutsq; + + int change_flag = 1; + int ntry = 0; + while (ntry < max_tries) { + change_flag = 0; + + for (i = 0; i < nmax; i++) ncontacts[i] = 0; + + for (ii = 0; ii < inum; ii++) { + i = ilist[ii]; + if (!(mask[i] & groupbit)) continue; + if (rattler[i] == 1) continue; + + xtmp = x[i][0]; + ytmp = x[i][1]; + ztmp = x[i][2]; + itag = tag[i]; + itype = type[i]; + jlist = firstneigh[i]; + jnum = numneigh[i]; + + for (jj = 0; jj < jnum; jj++) { + j = jlist[jj]; + j &= NEIGHMASK; + + if (!(mask[j] & groupbit)) continue; + if (rattler[j] == 1) continue; + + // itag = jtag is possible for long cutoffs that include images of self + + if (newton_pair == 0 && j >= nlocal) { + jtag = tag[j]; + if (itag > jtag) { + if ((itag + jtag) % 2 == 0) continue; + } else if (itag < jtag) { + if ((itag + jtag) % 2 == 1) continue; + } else { + if (x[j][2] < ztmp) continue; + if (x[j][2] == ztmp) { + if (x[j][1] < ytmp) continue; + if (x[j][1] == ytmp && x[j][0] < xtmp) continue; + } + } + } + + jtype = type[j]; + + delx = xtmp - x[j][0]; + dely = ytmp - x[j][1]; + delz = ztmp - x[j][2]; + rsq = delx * delx + dely * dely + delz * delz; + + if (cutstyle == TYPE) { + if (rsq >= cutsq[itype][jtype]) continue; + } else { + radsum = radius[i] + radius[j]; + if (rsq >= radsum * radsum) continue; + } + ncontacts[i] += 1; + if (newton_pair || j < nlocal) + ncontacts[j] += 1; + } + } + + // add contributions from ghosts + if (force->newton_pair) comm->reverse_comm(this); + + // Set flags for rattlers + for (i = 0; i < atom->nlocal; i++) { + if (ncontacts[i] < ncontacts_rattler && rattler[i] == 0) { + rattler[i] = 1; + change_flag = 1; + } + } + + comm->forward_comm(this); + + MPI_Allreduce(&change_flag, &tmp_flag, 1, MPI_INT, MPI_MAX, world); + change_flag = tmp_flag; + if (change_flag == 0) break; + + ntry += 1; + } + + if (change_flag == 1) + error->warning(FLERR, "Rattler calculation failed to converge within max tries"); +} + +/* ---------------------------------------------------------------------- */ + +double ComputeRattlersAtom::compute_scalar() +{ + if (invoked_peratom != update->ntimestep) + compute_peratom(); + + invoked_scalar = update->ntimestep; + + double total_rattlers = 0; + for (int i = 0; i < atom->nlocal; i++) { + if (rattler[i] == 1) { + total_rattlers += 1; + } + } + + //Total across processors + MPI_Allreduce(&total_rattlers, &scalar, 1, MPI_DOUBLE, MPI_SUM, world); + return scalar; +} + +/* ---------------------------------------------------------------------- */ + +int ComputeRattlersAtom::pack_reverse_comm(int n, int first, double *buf) +{ + int i, m, last; + + m = 0; + last = first + n; + for (i = first; i < last; i++) { + buf[m++] = ubuf(ncontacts[i]).d; + } + return m; +} + +/* ---------------------------------------------------------------------- */ + +void ComputeRattlersAtom::unpack_reverse_comm(int n, int *list, double *buf) +{ + int i, j, m; + + m = 0; + for (i = 0; i < n; i++) { + j = list[i]; + ncontacts[j] += (int) ubuf(buf[m++]).i; + } +} + +/* ---------------------------------------------------------------------- */ + +int ComputeRattlersAtom::pack_forward_comm(int n, int *list, double *buf, + int /*pbc_flag*/, int * /*pbc*/) +{ + int i, j, m; + + m = 0; + for (i = 0; i < n; i++) { + j = list[i]; + buf[m++] = rattler[j]; + } + + return m; +} + +/* ---------------------------------------------------------------------- */ + +void ComputeRattlersAtom::unpack_forward_comm(int n, int first, double *buf) +{ + int i, m, last; + + m = 0; + last = first + n; + for (i = first; i < last; i++) { + rattler[i] = buf[m++]; + } +} diff --git a/src/EXTRA-COMPUTE/compute_rattlers_atom.h b/src/EXTRA-COMPUTE/compute_rattlers_atom.h new file mode 100644 index 0000000000..257bae8374 --- /dev/null +++ b/src/EXTRA-COMPUTE/compute_rattlers_atom.h @@ -0,0 +1,52 @@ +/* -*- c++ -*- ---------------------------------------------------------- + LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator + https://www.lammps.org/, Sandia National Laboratories + LAMMPS development team: developers@lammps.org + + Copyright (2003) Sandia Corporation. Under the terms of Contract + DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains + certain rights in this software. This software is distributed under + the GNU General Public License. + + See the README file in the top-level LAMMPS directory. +------------------------------------------------------------------------- */ + +#ifdef COMPUTE_CLASS +// clang-format off +ComputeStyle(rattlers/atom,ComputeRattlersAtom); +// clang-format on +#else + +#ifndef LMP_COMPUTE_RATTLERS_ATOM_H +#define LMP_COMPUTE_RATTLERS_ATOM_H + +#include "compute.h" + +namespace LAMMPS_NS { + +class ComputeRattlersAtom : public Compute { + public: + ComputeRattlersAtom(class LAMMPS *, int, char **); + ~ComputeRattlersAtom() override; + void init() override; + void init_list(int, class NeighList *) override; + void compute_peratom() override; + double compute_scalar() override; + int pack_forward_comm(int, int *, double *, int, int *) override; + void unpack_forward_comm(int, int, double *) override; + int pack_reverse_comm(int, int, double *) override; + void unpack_reverse_comm(int, int *, double *) override; + + private: + int pstyle, cutstyle; + int ncontacts_rattler, max_tries, nmax, invoked_peratom; + int *ncontacts; + double *rattler; + class NeighList *list; + +}; + +} // namespace LAMMPS_NS + +#endif +#endif diff --git a/src/EXTRA-FIX/fix_nonaffine_displacement.cpp b/src/EXTRA-FIX/fix_nonaffine_displacement.cpp new file mode 100644 index 0000000000..ef5481601f --- /dev/null +++ b/src/EXTRA-FIX/fix_nonaffine_displacement.cpp @@ -0,0 +1,736 @@ +// clang-format off +/* ---------------------------------------------------------------------- + LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator + https://www.lammps.org/, Sandia National Laboratories + LAMMPS development team: developers@lammps.org + + Copyright (2003) Sandia Corporation. Under the terms of Contract + DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains + certain rights in this software. This software is distributed under + the GNU General Public License. + + See the README file in the top-level LAMMPS directory. +------------------------------------------------------------------------- */ + +/* ---------------------------------------------------------------------- + Contributing authors: Joel Clemmer (SNL), Ishan Srivastava (LBNL) +------------------------------------------------------------------------- */ + +#include "fix_nonaffine_displacement.h" + +#include "atom.h" +#include "citeme.h" +#include "comm.h" +#include "domain.h" +#include "error.h" +#include "fix_store_atom.h" +#include "force.h" +#include "group.h" +#include "math_extra.h" +#include "memory.h" +#include "modify.h" +#include "neigh_list.h" +#include "neigh_request.h" +#include "neighbor.h" +#include "pair.h" +#include "update.h" + +#include + +using namespace LAMMPS_NS; +using namespace FixConst; +using namespace MathExtra; + +enum { TYPE, RADIUS, CUSTOM }; +enum { INTEGRATED, D2MIN }; +enum { FIXED, OFFSET, UPDATE }; + +static const char cite_nonaffine_d2min[] = + "@article{PhysRevE.57.7192,\n" + " title = {Dynamics of viscoplastic deformation in amorphous solids},\n" + " author = {Falk, M. L. and Langer, J. S.},\n" + " journal = {Phys. Rev. E},\n" + " volume = {57},\n" + " issue = {6},\n" + " pages = {7192--7205},\n" + " numpages = {0},\n" + " year = {1998},\n" + " month = {Jun},\n" + " publisher = {American Physical Society},\n" + " doi = {10.1103/PhysRevE.57.7192},\n" + "url = {https://link.aps.org/doi/10.1103/PhysRevE.57.7192}\n" + "}\n\n"; + +/* ---------------------------------------------------------------------- */ + +FixNonaffineDisplacement::FixNonaffineDisplacement(LAMMPS *lmp, int narg, char **arg) : + Fix(lmp, narg, arg), id_fix(nullptr), X(nullptr), Y(nullptr), F(nullptr), norm(nullptr) +{ + if (narg < 4) error->all(FLERR,"Illegal fix nonaffine/displacement command"); + + nevery = utils::inumeric(FLERR, arg[3], false, lmp); + if (nevery <= 0) error->all(FLERR,"Illegal nevery value {} in fix nonaffine/displacement", nevery); + + int iarg = 4; + if (strcmp(arg[iarg], "integrated") == 0) { + nad_style = INTEGRATED; + nevery = 1; + iarg += 1; + } else if (strcmp(arg[iarg], "d2min") == 0) { + if (iarg + 1 > narg) error->all(FLERR,"Illegal fix nonaffine/displacement command"); + nad_style = D2MIN; + if (strcmp(arg[iarg + 1], "type") == 0) { + cut_style = TYPE; + } else if (strcmp(arg[iarg + 1], "radius") == 0) { + cut_style = RADIUS; + } else if (strcmp(arg[iarg + 1], "custom") == 0) { + if (iarg + 2 > narg) error->all(FLERR,"Illegal fix nonaffine/displacement command"); + cut_style = CUSTOM; + cutoff_custom = utils::numeric(FLERR, arg[iarg + 2], false, lmp); + cutsq_custom = cutoff_custom * cutoff_custom; + if (cutoff_custom <= 0) + error->all(FLERR, "Illegal custom cutoff length {}", arg[iarg + 2]); + iarg += 1; + } else error->all(FLERR,"Illegal cutoff style {} in fix nonaffine/displacement", arg[iarg + 1]); + iarg += 2; + } else error->all(FLERR,"Illegal nonaffine displacement style {} in fix nonaffine/displacement", arg[iarg]); + + if (iarg + 2 > narg) error->all(FLERR,"Illegal fix nonaffine/displacement command"); + if (strcmp(arg[iarg], "fixed") == 0) { + reference_style = FIXED; + reference_timestep = utils::inumeric(FLERR, arg[iarg + 1], false, lmp); + if (update_timestep < 0) + error->all(FLERR, "Illegal reference timestep {} in fix nonaffine/displacement", arg[iarg + 1]); + } else if (strcmp(arg[iarg], "update") == 0) { + reference_style = UPDATE; + update_timestep = utils::inumeric(FLERR, arg[iarg + 1], false, lmp); + if (update_timestep < 0) + error->all(FLERR, "Illegal update timestep {} in fix nonaffine/displacement", arg[iarg + 1]); + } else if (strcmp(arg[iarg], "offset") == 0) { + reference_style = OFFSET; + offset_timestep = utils::inumeric(FLERR, arg[iarg + 1], false, lmp); + if ((offset_timestep <= 0) || (offset_timestep > nevery)) + error->all(FLERR, "Illegal offset timestep {} in fix nonaffine/displacement", arg[iarg + 1]); + } else error->all(FLERR,"Illegal reference style {} in fix nonaffine/displacement", arg[iarg]); + + if (nad_style == D2MIN) + if (cut_style == RADIUS && (!atom->radius_flag)) + error->all(FLERR, "Fix nonaffine/displacement radius style requires atom attribute radius"); + + if (nad_style == INTEGRATED && reference_style == OFFSET) + error->all(FLERR, "Fix nonaffine/displacement cannot use the integrated style with an offset reference state"); + + peratom_flag = 1; + peratom_freq = nevery; + nmax = -1; + reference_saved = 0; + restart_global = 1; + + size_peratom_cols = 3; + comm_reverse = 0; + comm_forward = 0; + if (nad_style == D2MIN) { + comm_reverse = 18; + comm_forward = 9; + } + + if (nad_style == D2MIN && lmp->citeme) lmp->citeme->add(cite_nonaffine_d2min); +} + +/* ---------------------------------------------------------------------- */ + +FixNonaffineDisplacement::~FixNonaffineDisplacement() +{ + if (id_fix && modify->nfix) modify->delete_fix(id_fix); + delete[] id_fix; + + if (nad_style == D2MIN) { + memory->destroy(X); + memory->destroy(Y); + memory->destroy(F); + memory->destroy(norm); + memory->destroy(array_atom); + } +} + +/* ---------------------------------------------------------------------- */ + +int FixNonaffineDisplacement::setmask() +{ + int mask = 0; + mask |= POST_FORCE; + return mask; +} + +/* ---------------------------------------------------------------------- */ + +void FixNonaffineDisplacement::post_constructor() +{ + // Create persistent peratom storage for either an integrated velocity or reference position + // Ghost atoms need reference coordinates for D2min + std::string ghost_status = "0"; + if (nad_style == D2MIN) ghost_status = "1"; + + id_fix = utils::strdup(id + std::string("_FIX_PA")); + fix = dynamic_cast(modify->add_fix(fmt::format("{} {} STORE/ATOM 3 0 {} 1", id_fix, group->names[igroup], ghost_status))); + + if (nad_style == INTEGRATED) + array_atom = fix->astore; + + if (nad_style == D2MIN) + grow_arrays(atom->nmax); + + for (int i = 0; i < atom->nlocal; i++) + for (int j = 0; j < 3; j++) array_atom[i][j] = 0.0; +} + +/* ---------------------------------------------------------------------- */ + +void FixNonaffineDisplacement::init() +{ + dtv = update->dt; + + if ((!reference_saved) && (reference_style == FIXED) && (update->ntimestep > reference_timestep)) + error->all(FLERR, "Initial timestep exceeds that of the reference state in fix nonaffine/displacement"); + + if (nad_style == D2MIN) { + if ((!force->pair) && (cut_style == TYPE)) + error->all(FLERR,"Fix nonaffine/displacement D2Min option requires a pair style be defined " + "or cutoff specified"); + + // need an occasional half neighbor list + + if (cut_style == RADIUS) { + auto req = neighbor->add_request(this, NeighConst::REQ_SIZE | NeighConst::REQ_OCCASIONAL); + } else { + auto req = neighbor->add_request(this, NeighConst::REQ_OCCASIONAL); + if (cut_style == CUSTOM) { + double skin = neighbor->skin; + mycutneigh = cutoff_custom + skin; + + double cutghost; // as computed by Neighbor and Comm + if (force->pair) + cutghost = MAX(force->pair->cutforce + skin, comm->cutghostuser); + else + cutghost = comm->cutghostuser; + + if (mycutneigh > cutghost) + error->all(FLERR,"Fix nonaffine/displacement D2Min option cutoff exceeds ghost atom range - use comm_modify cutoff command"); + + req->set_cutoff(mycutneigh); + } + } + } +} + +/* ---------------------------------------------------------------------- */ + +void FixNonaffineDisplacement::init_list(int /*id*/, NeighList *ptr) +{ + list = ptr; +} + +/* ---------------------------------------------------------------------- */ + +void FixNonaffineDisplacement::setup(int vflag) +{ + post_force(0); // Save state if needed before starting the 1st timestep +} + +/* ---------------------------------------------------------------------- */ + +void FixNonaffineDisplacement::post_force(int /*vflag*/) +{ + if (reference_saved && (!update->setupflag)) { + if (nad_style == INTEGRATED) { + integrate_velocity(); + } else { + if ((update->ntimestep % nevery) == 0) calculate_D2Min(); + } + } + + if (reference_style == FIXED) + if (update->ntimestep == reference_timestep) + save_reference_state(); + + if (reference_style == UPDATE) + if ((update->ntimestep % update_timestep) == 0) + save_reference_state(); + + if (reference_style == OFFSET) + if (((update->ntimestep + offset_timestep) % nevery) == 0) + save_reference_state(); +} + +/* ---------------------------------------------------------------------- */ + +void FixNonaffineDisplacement::write_restart(FILE *fp) +{ + if (comm->me == 0) { + int size = sizeof(int); + fwrite(&size, sizeof(int), 1, fp); + fwrite(&reference_saved, sizeof(int), 1, fp); + } +} + +/* ---------------------------------------------------------------------- */ + +void FixNonaffineDisplacement::restart(char *buf) +{ + reference_saved = (int) ubuf(buf[0]).i; +} + +/* ---------------------------------------------------------------------- */ + +void FixNonaffineDisplacement::integrate_velocity() +{ + int i,n; + dtv = update->dt; + + double **v = atom->v; + + int *mask = atom->mask; + int nlocal = atom->nlocal; + + for (int m = 0; m < 3; m++) { + for (int i = 0; i < nlocal; i++) { + if (mask[i] & groupbit) { + array_atom[i][m] += dtv * v[i][m]; + } + } + } +} + +/* ---------------------------------------------------------------------- */ + +void FixNonaffineDisplacement::save_reference_state() +{ + int i, n; + double **x = atom->x; + + int *mask = atom->mask; + int nlocal = atom->nlocal; + int nall = nlocal + atom->nghost; + + if (nad_style == D2MIN) { + for (int m = 0; m < 3; m++) { + for (int i = 0; i < nall; i++) { + if (mask[i] & groupbit) array_atom[i][m] = x[i][m]; + } + } + } else { + for (int m = 0; m < 3; m++) { + for (int i = 0; i < nall; i++) { + if (mask[i] & groupbit) array_atom[i][m] = 0.0; + } + } + } + + if (nad_style == D2MIN) { + xprd0 = domain->xprd; + yprd0 = domain->yprd; + zprd0 = domain->zprd; + xprd0_half = domain->xprd_half; + yprd0_half = domain->yprd_half; + zprd0_half = domain->zprd_half; + xy0 = domain->xy; + xz0 = domain->xz; + yz0 = domain->yz; + } + + reference_saved = 1; +} + +/* ---------------------------------------------------------------------- */ + +void FixNonaffineDisplacement::calculate_D2Min() +{ + // invoke half neighbor list (will copy or build if necessary) + neighbor->build_one(list); + + if (atom->nmax > nmax) + grow_arrays(atom->nmax); + + int i, j, k, l, ii, jj, inum, jnum, itype, jtype; + double evol, j2, edev; + double r[3], r0[3], rsq, rsq0, radsum, temp[3]; + double X_tmp[3][3], Y_tmp[3][3], F_tmp[3][3], E[3][3]; + double Y_inv[3][3] = {0.0}; // Zero for 2d since not all entries used + int *ilist, *jlist, *numneigh, **firstneigh; + + double **x = atom->x; + double **x0 = array_atom; + double *radius = atom->radius; + tagint *tag = atom->tag; + int *type = atom->type; + int *mask = atom->mask; + int nlocal = atom->nlocal; + int newton_pair = force->newton_pair; + int dim = domain->dimension; + + inum = list->inum; + ilist = list->ilist; + numneigh = list->numneigh; + firstneigh = list->firstneigh; + + Pair *pair = force->pair; + double **cutsq; + if (pair) cutsq = force->pair->cutsq; + + for (i = 0; i < nmax; i++) { + for (k = 0; k < 3; k++) { + for (l = 0; l < 3; l++) { + X[i][k][l] = 0.0; + Y[i][k][l] = 0.0; + } + } + norm[i] = 0; + array_atom[i][0] = 0; + } + + // First loop through neighbors + for (ii = 0; ii < inum; ii++) { + i = ilist[ii]; + if (!(mask[i] & groupbit)) continue; + + itype = type[i]; + jlist = firstneigh[i]; + jnum = numneigh[i]; + + for (jj = 0; jj < jnum; jj++) { + j = jlist[jj]; + j &= NEIGHMASK; + + if (!(mask[j] & groupbit)) continue; + + jtype = type[j]; + r[0] = x[i][0] - x[j][0]; + r[1] = x[i][1] - x[j][1]; + r[2] = x[i][2] - x[j][2]; + rsq = lensq3(r); + + // Only include contributions from atoms that are CURRENTLY neighbors + if (cut_style == TYPE) { + if (rsq > cutsq[itype][jtype]) continue; + } else if (cut_style == CUSTOM) { + if (rsq > cutsq_custom) continue; + } else { + radsum = radius[i] + radius[j]; + if (rsq > (radsum * radsum)) continue; + } + + r0[0] = x0[i][0] - x0[j][0]; + r0[1] = x0[i][1] - x0[j][1]; + r0[2] = x0[i][2] - x0[j][2]; + minimum_image0(r0); + + // Using notation from Falk & Langer 1998 + outer3(r, r0, X_tmp); + outer3(r0, r0, Y_tmp); + + for (k = 0; k < 3; k++) { + for (l = 0; l < 3; l++) { + X[i][k][l] += X_tmp[k][l]; + Y[i][k][l] += Y_tmp[k][l]; + } + } + + if (newton_pair || j < nlocal) { + for (k = 0; k < 3; k++) { + for (l = 0; l < 3; l++) { + X[j][k][l] += X_tmp[k][l]; + Y[j][k][l] += Y_tmp[k][l]; + } + } + } + } + } + + comm_flag = 0; + if (newton_pair) comm->reverse_comm(this, 18); + + // Calculate contributions to strain tensor + double denom; + for (i = 0; i < nlocal; i++) { + if (!(mask[i] & groupbit)) continue; + for (j = 0; j < 3; j++) { + for (k = 0; k < 3; k++) { + Y_tmp[j][k] = Y[i][j][k]; + X_tmp[j][k] = X[i][j][k]; + } + } + + if (dim == 3) { + invert3(Y_tmp, Y_inv); + } else { + denom = Y_tmp[0][0] * Y_tmp[1][1] - Y_tmp[0][1] * Y_tmp[1][0]; + if (denom != 0.0) denom = 1.0 / denom; + Y_inv[0][0] = Y_tmp[1][1] * denom; + Y_inv[0][1] = -Y_tmp[0][1] * denom; + Y_inv[1][0] = -Y_tmp[1][0] * denom; + Y_inv[1][1] = Y_tmp[0][0] * denom; + } + + times3(X_tmp, Y_inv, F_tmp); + + for (j = 0; j < 3; j++) { + for (k = 0; k < 3; k++) { + F[i][j][k] = F_tmp[j][k]; + } + } + } + + comm->forward_comm(this); + + // Second loop through neighbors + for (ii = 0; ii < inum; ii++) { + i = ilist[ii]; + if (!(mask[i] & groupbit)) continue; + + itype = type[i]; + jlist = firstneigh[i]; + jnum = numneigh[i]; + + for (jj = 0; jj < jnum; jj++) { + j = jlist[jj]; + j &= NEIGHMASK; + + if (!(mask[j] & groupbit)) continue; + + jtype = type[j]; + r[0] = x[i][0] - x[j][0]; + r[1] = x[i][1] - x[j][1]; + r[2] = x[i][2] - x[j][2]; + rsq = lensq3(r); + + // Only include contributions from atoms that are CURRENTLY neighbors + if (cut_style == TYPE) { + if (rsq >= cutsq[itype][jtype]) continue; + } else if (cut_style == CUSTOM) { + if (rsq >= cutsq_custom) continue; + } else { + radsum = radius[i] + radius[j]; + if (rsq >= radsum * radsum) continue; + } + + r0[0] = x0[i][0] - x0[j][0]; + r0[1] = x0[i][1] - x0[j][1]; + r0[2] = x0[i][2] - x0[j][2]; + minimum_image0(r0); + + // E * r0 + for (k = 0; k < 3; k++) { + temp[k] = 0.0; + for (l = 0; l < 3; l++) + temp[k] += F[i][k][l] * r0[l]; + } + + sub3(r, temp, temp); + array_atom[i][0] += lensq3(temp); + norm[i] += 1; + + if (newton_pair || j < nlocal) { + for (k = 0; k < 3; k++) { + temp[k] = 0.0; + for (l = 0; l < 3; l++) + temp[k] += F[j][k][l] * r0[l]; + } + + sub3(r, temp, temp); + array_atom[j][0] += lensq3(temp); + norm[j] += 1; + } + } + } + + comm_flag = 1; + if (newton_pair) comm->reverse_comm(this, 2); + + for (i = 0; i < nlocal; i++) { + if (!(mask[i] & groupbit)) continue; + + if (norm[i] != 0) + array_atom[i][0] /= norm[i]; + else + array_atom[i][0] = 0.0; + array_atom[i][0] = sqrt(array_atom[i][0]); + + for (j = 0; j < 3; j++) + for (k = 0; k < 3; k++) + F_tmp[j][k] = F[i][j][k]; + + transpose_times3(F_tmp, F_tmp, E); + for (j = 0; j < dim; j++) E[j][j] -= 1.0; + + evol = (E[0][0] + E[1][1] + E[2][2]) / dim; + + // Calculate deviatoric strain + for (j = 0; j < dim; j++) E[j][j] -= evol; + j2 = 0.0; + for (j = 0; j < 3; j++) + for (k = 0; k < 3; k++) + j2 += E[j][k] * E[j][k]; + + edev = sqrt(0.5 * j2); + + array_atom[i][1] = evol; + array_atom[i][2] = edev; + } +} + +/* ---------------------------------------------------------------------- */ + +int FixNonaffineDisplacement::pack_reverse_comm(int n, int first, double *buf) +{ + int i, m, last, k, l; + + m = 0; + last = first + n; + for (i = first; i < last; i++) { + if (comm_flag == 0) { + for (k = 0; k < 3; k++) { + for (l = 0; l < 3; l++) { + buf[m++] = X[i][k][l]; + buf[m++] = Y[i][k][l]; + } + } + } else { + buf[m++] = array_atom[i][0]; + buf[m++] = ubuf(norm[i]).d; + } + } + return m; +} + +/* ---------------------------------------------------------------------- */ + +void FixNonaffineDisplacement::unpack_reverse_comm(int n, int *list, double *buf) +{ + int i, j, m, k, l; + + m = 0; + for (i = 0; i < n; i++) { + j = list[i]; + if (comm_flag == 0) { + for (k = 0; k < 3; k++) { + for (l = 0; l < 3; l++) { + X[j][k][l] += buf[m++]; + Y[j][k][l] += buf[m++]; + } + } + } else { + array_atom[j][0] += buf[m++]; + norm[j] += (int) ubuf(buf[m++]).i; + } + } +} + +/* ---------------------------------------------------------------------- */ + +int FixNonaffineDisplacement::pack_forward_comm(int n, int *list, double *buf, + int /*pbc_flag*/, int * /*pbc*/) +{ + int i, j, m, k, l; + + m = 0; + for (i = 0; i < n; i++) { + j = list[i]; + for (k = 0; k < 3; k++) { + for (l = 0; l < 3; l ++) { + buf[m++] = F[j][k][l]; + } + } + } + + return m; +} + +/* ---------------------------------------------------------------------- */ + +void FixNonaffineDisplacement::unpack_forward_comm(int n, int first, double *buf) +{ + int i, m, last, k, l; + + m = 0; + last = first + n; + for (i = first; i < last; i++) { + for (k = 0; k < 3; k++) { + for (l = 0; l < 3; l ++) { + F[i][k][l] = buf[m++]; + } + } + } +} + +/* ---------------------------------------------------------------------- */ + +void FixNonaffineDisplacement::minimum_image0(double *delta) +{ + if (domain->triclinic == 0) { + if (domain->xperiodic) { + while (fabs(delta[0]) > xprd0_half) { + if (delta[0] < 0.0) delta[0] += xprd0; + else delta[0] -= xprd0; + } + } + if (domain->yperiodic) { + while (fabs(delta[1]) > yprd0_half) { + if (delta[1] < 0.0) delta[1] += yprd0; + else delta[1] -= yprd0; + } + } + if (domain->zperiodic) { + while (fabs(delta[2]) > zprd0_half) { + if (delta[2] < 0.0) delta[2] += zprd0; + else delta[2] -= zprd0; + } + } + + } else { + if (domain->zperiodic) { + while (fabs(delta[2]) > zprd0_half) { + if (delta[2] < 0.0) { + delta[2] += zprd0; + delta[1] += yz0; + delta[0] += xz0; + } else { + delta[2] -= zprd0; + delta[1] -= yz0; + delta[0] -= xz0; + } + } + } + if (domain->yperiodic) { + while (fabs(delta[1]) > yprd0_half) { + if (delta[1] < 0.0) { + delta[1] += yprd0; + delta[0] += xy0; + } else { + delta[1] -= yprd0; + delta[0] -= xy0; + } + } + } + if (domain->xperiodic) { + while (fabs(delta[0]) > xprd0_half) { + if (delta[0] < 0.0) delta[0] += xprd0; + else delta[0] -= xprd0; + } + } + } +} + +/* ---------------------------------------------------------------------- */ + +void FixNonaffineDisplacement::grow_arrays(int nmax_new) +{ + nmax = nmax_new; + memory->destroy(X); + memory->destroy(Y); + memory->destroy(F); + memory->destroy(norm); + memory->create(X, nmax, 3, 3, "fix_nonaffine_displacement:X"); + memory->create(Y, nmax, 3, 3, "fix_nonaffine_displacement:Y"); + memory->create(F, nmax, 3, 3, "fix_nonaffine_displacement:F"); + memory->create(norm, nmax, "fix_nonaffine_displacement:norm"); +} diff --git a/src/EXTRA-FIX/fix_nonaffine_displacement.h b/src/EXTRA-FIX/fix_nonaffine_displacement.h new file mode 100644 index 0000000000..0a195dc08e --- /dev/null +++ b/src/EXTRA-FIX/fix_nonaffine_displacement.h @@ -0,0 +1,71 @@ +/* -*- c++ -*- ---------------------------------------------------------- + LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator + https://www.lammps.org/, Sandia National Laboratories + LAMMPS development team: developers@lammps.org + + Copyright (2003) Sandia Corporation. Under the terms of Contract + DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains + certain rights in this software. This software is distributed under + the GNU General Public License. + + See the README file in the top-level LAMMPS directory. +------------------------------------------------------------------------- */ + +#ifdef FIX_CLASS +// clang-format off +FixStyle(nonaffine/displacement,FixNonaffineDisplacement) +// clang-format on +#else + +#ifndef LMP_FIX_NONAFFINE_DISPLACEMENT_H +#define LMP_FIX_NONAFFINE_DISPLACEMENT_H + +#include "fix.h" + +namespace LAMMPS_NS { + +class FixNonaffineDisplacement : public Fix { + public: + FixNonaffineDisplacement(class LAMMPS *, int, char **); + ~FixNonaffineDisplacement() override; + int setmask() override; + void post_constructor() override; + void init() override; + void init_list(int, class NeighList *) override; + void setup(int); + void post_force(int) override; + void write_restart(FILE *fp) override; + void restart(char *buf) override; + int pack_forward_comm(int, int *, double *, int, int *) override; + void unpack_forward_comm(int, int, double *) override; + int pack_reverse_comm(int, int, double *) override; + void unpack_reverse_comm(int, int *, double *) override; + + private: + double dtv; + char *id_fix; + class FixStoreAtom *fix; + int nmax, comm_flag; + int nad_style, cut_style; + int reference_style, offset_timestep, reference_timestep, update_timestep; + int reference_saved; + double cutoff_custom, cutsq_custom, mycutneigh; + double xprd0, yprd0, zprd0, xprd0_half, yprd0_half, zprd0_half, xy0, xz0, yz0; + + double ***X, ***Y, ***F; + int *norm; + + class NeighList *list; // half neighbor list + + + void integrate_velocity(); + void calculate_D2Min(); + void save_reference_state(); + void minimum_image0(double *); + void grow_arrays(int); +}; + +} // namespace LAMMPS_NS + +#endif +#endif diff --git a/src/GRANULAR/compute_fabric.cpp b/src/GRANULAR/compute_fabric.cpp index fb95a8b446..adaf242c92 100644 --- a/src/GRANULAR/compute_fabric.cpp +++ b/src/GRANULAR/compute_fabric.cpp @@ -11,6 +11,10 @@ See the README file in the top-level LAMMPS directory. ------------------------------------------------------------------------- */ +/* ---------------------------------------------------------------------- + Contributing authors: Joel Clemmer (SNL), Ishan Srivastava (LBNL) +------------------------------------------------------------------------- */ + #include "compute_fabric.h" #include "atom.h" diff --git a/src/KOKKOS/pair_pace_extrapolation_kokkos.cpp b/src/KOKKOS/pair_pace_extrapolation_kokkos.cpp index 61722bf62d..0980ad776d 100644 --- a/src/KOKKOS/pair_pace_extrapolation_kokkos.cpp +++ b/src/KOKKOS/pair_pace_extrapolation_kokkos.cpp @@ -123,6 +123,10 @@ void PairPACEExtrapolationKokkos::grow(int natom, int maxneigh) // hard-core repulsion MemKK::realloc_kokkos(rho_core, "pace:rho_core", natom); MemKK::realloc_kokkos(dF_drho_core, "pace:dF_drho_core", natom); + MemKK::realloc_kokkos(dF_dfcut, "pace:dF_dfcut", natom); + MemKK::realloc_kokkos(d_d_min, "pace:r_min_pair", natom); + MemKK::realloc_kokkos(d_jj_min, "pace:j_min_pair", natom); + MemKK::realloc_kokkos(d_corerep, "pace:corerep", natom); // per-atom corerep MemKK::realloc_kokkos(dB_flatten, "pace:dB_flatten", natom, idx_ms_combs_max, basis_set->rankmax); @@ -219,6 +223,24 @@ void PairPACEExtrapolationKokkos::copy_pertype() Kokkos::deep_copy(d_wpre, h_wpre); Kokkos::deep_copy(d_mexp, h_mexp); + + + // ZBL core-rep + MemKK::realloc_kokkos(d_cut_in, "pace:d_cut_in", nelements, nelements); + MemKK::realloc_kokkos(d_dcut_in, "pace:d_dcut_in", nelements, nelements); + auto h_cut_in = Kokkos::create_mirror_view(d_cut_in); + auto h_dcut_in = Kokkos::create_mirror_view(d_dcut_in); + + for (int mu_i = 0; mu_i < nelements; ++mu_i) { + for (int mu_j = 0; mu_j < nelements; ++mu_j) { + h_cut_in(mu_i,mu_j) = basis_set->map_bond_specifications.at({mu_i,mu_j}).rcut_in; + h_dcut_in(mu_i,mu_j) = basis_set->map_bond_specifications.at({mu_i,mu_j}).dcut_in; + } + } + Kokkos::deep_copy(d_cut_in, h_cut_in); + Kokkos::deep_copy(d_dcut_in, h_dcut_in); + + is_zbl = basis_set->radial_functions->inner_cutoff_type == "zbl"; } /* ---------------------------------------------------------------------- */ @@ -573,13 +595,20 @@ void PairPACEExtrapolationKokkos::compute(int eflag_in, int vflag_in d_vatom = k_vatom.view(); } - if (gamma_flag && atom->nlocal > nmax) { + if (flag_compute_extrapolation_grade && atom->nlocal > nmax) { memory->destroy(extrapolation_grade_gamma); nmax = atom->nlocal; memory->create(extrapolation_grade_gamma, nmax, "pace/atom:gamma"); //zeroify array memset(extrapolation_grade_gamma, 0, nmax * sizeof(*extrapolation_grade_gamma)); } + if (flag_corerep_factor && atom->nlocal > nmax_corerep) { + memory->destroy(corerep_factor); + nmax_corerep = atom->nlocal; + memory->create(corerep_factor, nmax_corerep, "pace/atom:corerep"); + //zeroify array + memset(corerep_factor, 0, nmax_corerep * sizeof(*corerep_factor)); + } copymode = 1; if (!force->newton_pair) @@ -631,8 +660,13 @@ void PairPACEExtrapolationKokkos::compute(int eflag_in, int vflag_in Kokkos::deep_copy(A_rank1, 0.0); Kokkos::deep_copy(rhos, 0.0); + Kokkos::deep_copy(rho_core, 0.0); + Kokkos::deep_copy(d_d_min, PairPACEExtrapolation::aceimpl->basis_set->cutoffmax); + Kokkos::deep_copy(d_jj_min, -1); + Kokkos::deep_copy(projections, 0.0); Kokkos::deep_copy(d_gamma, 0.0); + Kokkos::deep_copy(d_corerep, 0.0); EV_FLOAT ev_tmp; @@ -696,7 +730,7 @@ void PairPACEExtrapolationKokkos::compute(int eflag_in, int vflag_in } //ComputeGamma - if (gamma_flag) { + if (flag_compute_extrapolation_grade) { typename Kokkos::RangePolicy policy_gamma(0,chunk_size); Kokkos::parallel_for("ComputeGamma",policy_gamma,*this); } @@ -738,12 +772,17 @@ void PairPACEExtrapolationKokkos::compute(int eflag_in, int vflag_in } ev += ev_tmp; - //if gamma_flag - copy current d_gamma to extrapolation_grade_gamma - if (gamma_flag){ + //if flag_compute_extrapolation_grade - copy current d_gamma to extrapolation_grade_gamma + if (flag_compute_extrapolation_grade){ h_gamma = Kokkos::create_mirror_view(d_gamma); Kokkos::deep_copy(h_gamma, d_gamma); memcpy(extrapolation_grade_gamma+chunk_offset, (void *) h_gamma.data(), sizeof(double)*chunk_size); } + if (flag_corerep_factor) { + h_corerep = Kokkos::create_mirror_view(d_corerep); + Kokkos::deep_copy(h_corerep,d_corerep); + memcpy(corerep_factor+chunk_offset, (void *) h_corerep.data(), sizeof(double)*chunk_size); + } chunk_offset += chunk_size; } // end while @@ -799,6 +838,7 @@ void PairPACEExtrapolationKokkos::operator() (TagPairPACEComputeNeig const X_FLOAT ytmp = x(i,1); const X_FLOAT ztmp = x(i,2); const int jnum = d_numneigh[i]; + const int mu_i = d_map(type(i)); // get a pointer to scratch memory // This is used to cache whether or not an atom is within the cutoff @@ -858,6 +898,36 @@ void PairPACEExtrapolationKokkos::operator() (TagPairPACEComputeNeig } offset++; }); + + if (is_zbl) { + //adapted from https://www.osti.gov/servlets/purl/1429450 + if (ncount > 0) { + using minloc_value_type=Kokkos::MinLoc::value_type; + minloc_value_type djjmin; + djjmin.val=1e20; + djjmin.loc=-1; + Kokkos::MinLoc reducer_scalar(djjmin); + // loop over ncount (actual neighbours withing cutoff) rather than jnum (total number of neigh in cutoff+skin) + Kokkos::parallel_reduce(Kokkos::TeamThreadRange(team, ncount), + [&](const int offset, minloc_value_type &min_d_dist) { + int j = d_nearest(ii,offset); + j &= NEIGHMASK; + const int jtype = type(j); + auto r = d_rnorms(ii,offset); + const int mu_j = d_map(type(j)); + const F_FLOAT d = r - (d_cut_in(mu_i, mu_j) - d_dcut_in(mu_i, mu_j)); + if (d < min_d_dist.val) { + min_d_dist.val = d; + min_d_dist.loc = offset; + } + }, reducer_scalar); + d_d_min(ii) = djjmin.val; + d_jj_min(ii) = djjmin.loc;// d_jj_min should be NOT in 0..jnum range, but in 0..d_ncount(<=jnum) + } else { + d_d_min(ii) = 1e20; + d_jj_min(ii) = -1; + } + } } /* ---------------------------------------------------------------------- */ @@ -998,7 +1068,7 @@ void PairPACEExtrapolationKokkos::operator() (TagPairPACEComputeRho, //gamma_i - if (gamma_flag) + if (flag_compute_extrapolation_grade) Kokkos::atomic_add(&projections(ii, func_ind), d_gen_cgs(mu_i, idx_ms_comb) * A_cur); } else { // rank > 1 @@ -1037,7 +1107,7 @@ void PairPACEExtrapolationKokkos::operator() (TagPairPACEComputeRho, Kokkos::atomic_add(&rhos(ii, p), B.real_part_product(d_coeffs(mu_i, func_ind, p) * d_gen_cgs(mu_i, idx_ms_comb))); } //gamma_i - if (gamma_flag) + if (flag_compute_extrapolation_grade) Kokkos::atomic_add(&projections(ii, func_ind), B.real_part_product(d_gen_cgs(mu_i, idx_ms_comb))); } } @@ -1056,23 +1126,45 @@ void PairPACEExtrapolationKokkos::operator() (TagPairPACEComputeFS, const int ndensity = d_ndensity(mu_i); double evdwl, fcut, dfcut; + double evdwl_cut; evdwl = fcut = dfcut = 0.0; inner_cutoff(rho_core(ii), rho_cut, drho_cut, fcut, dfcut); FS_values_and_derivatives(ii, evdwl, mu_i); - dF_drho_core(ii) = evdwl * dfcut + 1; + if (is_zbl) { + if (d_jj_min(ii) != -1) { + const int mu_jmin = d_mu(ii,d_jj_min(ii)); + F_FLOAT dcutin = d_dcut_in(mu_i, mu_jmin); + F_FLOAT transition_coordinate = dcutin - d_d_min(ii); // == cutin - r_min + cutoff_func_poly(transition_coordinate, dcutin, dcutin, fcut, dfcut); + dfcut = -dfcut; // invert, because rho_core = cutin - r_min + } else { + // no neighbours + fcut = 1; + dfcut = 0; + } + evdwl_cut = evdwl * fcut + rho_core(ii) * (1 - fcut); // evdwl * fcut + rho_core_uncut - rho_core_uncut* fcut + dF_drho_core(ii) = 1 - fcut; + dF_dfcut(ii) = evdwl * dfcut - rho_core(ii) * dfcut; + } else { + inner_cutoff(rho_core(ii), rho_cut, drho_cut, fcut, dfcut); + dF_drho_core(ii) = evdwl * dfcut + 1; + evdwl_cut = evdwl * fcut + rho_core(ii); + } for (int p = 0; p < ndensity; ++p) dF_drho(ii, p) *= fcut; // tally energy contribution if (eflag) { - double evdwl_cut = evdwl * fcut + rho_core(ii); // E0 shift evdwl_cut += d_E0vals(mu_i); e_atom(ii) = evdwl_cut; } + + if (flag_corerep_factor) + d_corerep(ii) = 1-fcut; } /* ---------------------------------------------------------------------- */ @@ -1240,6 +1332,15 @@ void PairPACEExtrapolationKokkos::operator() (TagPairPACEComputeDeri f_ij(ii, jj, 0) = scale * f_ji[0] + fpair * r_hat[0]; f_ij(ii, jj, 1) = scale * f_ji[1] + fpair * r_hat[1]; f_ij(ii, jj, 2) = scale * f_ji[2] + fpair * r_hat[2]; + + if (is_zbl) { + if (jj==d_jj_min(ii)) { + // DCRU = 1.0 + f_ij(ii, jj, 0) += dF_dfcut(ii) * r_hat[0]; + f_ij(ii, jj, 1) += dF_dfcut(ii) * r_hat[1]; + f_ij(ii, jj, 2) += dF_dfcut(ii) * r_hat[2]; + } + } } /* ---------------------------------------------------------------------- */ @@ -1777,6 +1878,8 @@ double PairPACEExtrapolationKokkos::memory_usage() bytes += MemKK::memory_usage(weights_rank1); bytes += MemKK::memory_usage(rho_core); bytes += MemKK::memory_usage(dF_drho_core); + bytes += MemKK::memory_usage(dF_dfcut); + bytes += MemKK::memory_usage(d_corerep); bytes += MemKK::memory_usage(dB_flatten); bytes += MemKK::memory_usage(fr); bytes += MemKK::memory_usage(dfr); @@ -1794,6 +1897,8 @@ double PairPACEExtrapolationKokkos::memory_usage() bytes += MemKK::memory_usage(d_mu); bytes += MemKK::memory_usage(d_rhats); bytes += MemKK::memory_usage(d_rnorms); + bytes += MemKK::memory_usage(d_d_min); + bytes += MemKK::memory_usage(d_jj_min); bytes += MemKK::memory_usage(d_nearest); bytes += MemKK::memory_usage(f_ij); bytes += MemKK::memory_usage(d_rho_core_cutoff); @@ -1842,9 +1947,10 @@ double PairPACEExtrapolationKokkos::memory_usage() template void *PairPACEExtrapolationKokkos::extract(const char *str, int &dim) { - //check if str=="gamma_flag" then compute extrapolation grades on this iteration dim = 0; - if (strcmp(str, "gamma_flag") == 0) return (void *) &gamma_flag; + //check if str=="flag_compute_extrapolation_grade" then compute extrapolation grades on this iteration + if (strcmp(str, "gamma_flag") == 0) return (void *) &flag_compute_extrapolation_grade; + if (strcmp(str, "corerep_flag") == 0) return (void *) &flag_corerep_factor; dim = 2; if (strcmp(str, "scale") == 0) return (void *) scale; @@ -1867,6 +1973,10 @@ void *PairPACEExtrapolationKokkos::extract_peratom(const char *str, ncol = 0; return (void *) extrapolation_grade_gamma; } + if (strcmp(str, "corerep") == 0) { + ncol = 0; + return (void *) corerep_factor; + } return nullptr; } diff --git a/src/KOKKOS/pair_pace_extrapolation_kokkos.h b/src/KOKKOS/pair_pace_extrapolation_kokkos.h index 55bcf4fead..aa6c49c36d 100644 --- a/src/KOKKOS/pair_pace_extrapolation_kokkos.h +++ b/src/KOKKOS/pair_pace_extrapolation_kokkos.h @@ -106,7 +106,6 @@ class PairPACEExtrapolationKokkos : public PairPACEExtrapolation { protected: int inum, maxneigh, chunk_size, chunk_offset, idx_ms_combs_max, total_num_functions_max; int host_flag; - int gamma_flag; int eflag, vflag; @@ -130,6 +129,7 @@ class PairPACEExtrapolationKokkos : public PairPACEExtrapolation { tdual_fparams k_cutsq, k_scale; typedef Kokkos::View t_fparams; t_fparams d_cutsq, d_scale; + t_fparams d_cut_in, d_dcut_in; // inner cutoff typename AT::t_int_1d d_map; @@ -234,12 +234,16 @@ class PairPACEExtrapolationKokkos : public PairPACEExtrapolation { t_ace_2d rhos; t_ace_2d dF_drho; + t_ace_3c dB_flatten; + // hard-core repulsion t_ace_1d rho_core; - t_ace_3c dB_flatten; t_ace_2d cr; t_ace_2d dcr; t_ace_1d dF_drho_core; + t_ace_1d dF_dfcut; + t_ace_1d d_corerep; + th_ace_1d h_corerep; // radial functions t_ace_4d fr; @@ -282,6 +286,11 @@ class PairPACEExtrapolationKokkos : public PairPACEExtrapolation { t_ace_3d3 d_rhats; t_ace_2i d_nearest; + // for ZBL core-rep implementation + t_ace_1d d_d_min; // [i] -> min-d for atom ii, d=d = r - (cut_in(mu_i, mu_j) - dcut_in(mu_i, mu_j)) + t_ace_1i d_jj_min; // [i] -> jj-index of nearest neigh (by r-(cut_in-dcut_in) criterion) + bool is_zbl; + // per-type t_ace_1i d_ndensity; t_ace_1i d_npoti; diff --git a/src/KOKKOS/pair_pace_kokkos.cpp b/src/KOKKOS/pair_pace_kokkos.cpp index 153a6d0333..805d7f68bb 100644 --- a/src/KOKKOS/pair_pace_kokkos.cpp +++ b/src/KOKKOS/pair_pace_kokkos.cpp @@ -121,6 +121,11 @@ void PairPACEKokkos::grow(int natom, int maxneigh) // hard-core repulsion MemKK::realloc_kokkos(rho_core, "pace:rho_core", natom); MemKK::realloc_kokkos(dF_drho_core, "pace:dF_drho_core", natom); + MemKK::realloc_kokkos(dF_dfcut, "pace:dF_dfcut", natom); + MemKK::realloc_kokkos(d_d_min, "pace:r_min_pair", natom); + MemKK::realloc_kokkos(d_jj_min, "pace:j_min_pair", natom); + MemKK::realloc_kokkos(d_corerep, "pace:corerep", natom); // per-atom corerep + MemKK::realloc_kokkos(dB_flatten, "pace:dB_flatten", natom, idx_rho_max, basis_set->rankmax); } @@ -212,6 +217,23 @@ void PairPACEKokkos::copy_pertype() Kokkos::deep_copy(d_wpre, h_wpre); Kokkos::deep_copy(d_mexp, h_mexp); + + // ZBL core-rep + MemKK::realloc_kokkos(d_cut_in, "pace:d_cut_in", nelements, nelements); + MemKK::realloc_kokkos(d_dcut_in, "pace:d_dcut_in", nelements, nelements); + auto h_cut_in = Kokkos::create_mirror_view(d_cut_in); + auto h_dcut_in = Kokkos::create_mirror_view(d_dcut_in); + + for (int mu_i = 0; mu_i < nelements; ++mu_i) { + for (int mu_j = 0; mu_j < nelements; ++mu_j) { + h_cut_in(mu_i,mu_j) = basis_set->map_bond_specifications.at({mu_i,mu_j}).rcut_in; + h_dcut_in(mu_i,mu_j) = basis_set->map_bond_specifications.at({mu_i,mu_j}).dcut_in; + } + } + Kokkos::deep_copy(d_cut_in, h_cut_in); + Kokkos::deep_copy(d_dcut_in, h_dcut_in); + + is_zbl = basis_set->radial_functions->inner_cutoff_type == "zbl"; } /* ---------------------------------------------------------------------- */ @@ -535,6 +557,13 @@ void PairPACEKokkos::compute(int eflag_in, int vflag_in) memoryKK->create_kokkos(k_vatom,vatom,maxvatom,"pair:vatom"); d_vatom = k_vatom.view(); } + if (flag_corerep_factor && atom->nlocal > nmax_corerep) { + memory->destroy(corerep_factor); + nmax_corerep = atom->nlocal; + memory->create(corerep_factor, nmax_corerep, "pace/atom:corerep"); + //zeroify array + memset(corerep_factor, 0, nmax_corerep * sizeof(*corerep_factor)); + } copymode = 1; if (!force->newton_pair) @@ -588,6 +617,9 @@ void PairPACEKokkos::compute(int eflag_in, int vflag_in) Kokkos::deep_copy(A_rank1, 0.0); Kokkos::deep_copy(rhos, 0.0); Kokkos::deep_copy(rho_core, 0.0); + Kokkos::deep_copy(d_d_min, PairPACE::aceimpl->basis_set->cutoffmax); + Kokkos::deep_copy(d_jj_min, -1); + Kokkos::deep_copy(d_corerep, 0.0); EV_FLOAT ev_tmp; @@ -686,6 +718,13 @@ void PairPACEKokkos::compute(int eflag_in, int vflag_in) } } ev += ev_tmp; + + if (flag_corerep_factor) { + h_corerep = Kokkos::create_mirror_view(d_corerep); + Kokkos::deep_copy(h_corerep,d_corerep); + memcpy(corerep_factor+chunk_offset, (void *) h_corerep.data(), sizeof(double)*chunk_size); + } + chunk_offset += chunk_size; } // end while @@ -741,6 +780,7 @@ void PairPACEKokkos::operator() (TagPairPACEComputeNeigh,const typen const X_FLOAT ytmp = x(i,1); const X_FLOAT ztmp = x(i,2); const int jnum = d_numneigh[i]; + const int mu_i = d_map(type(i)); // get a pointer to scratch memory // This is used to cache whether or not an atom is within the cutoff @@ -800,6 +840,36 @@ void PairPACEKokkos::operator() (TagPairPACEComputeNeigh,const typen } offset++; }); + + if (is_zbl) { + //adapted from https://www.osti.gov/servlets/purl/1429450 + if(ncount>0) { + using minloc_value_type=Kokkos::MinLoc::value_type; + minloc_value_type djjmin; + djjmin.val=1e20; + djjmin.loc=-1; + Kokkos::MinLoc reducer_scalar(djjmin); + // loop over ncount (actual neighbours withing cutoff) rather than jnum (total number of neigh in cutoff+skin) + Kokkos::parallel_reduce(Kokkos::TeamThreadRange(team, ncount), + [&](const int offset, minloc_value_type &min_d_dist) { + int j = d_nearest(ii,offset); + j &= NEIGHMASK; + const int jtype = type(j); + auto r = d_rnorms(ii,offset); + const int mu_j = d_map(type(j)); + const F_FLOAT d = r - (d_cut_in(mu_i, mu_j) - d_dcut_in(mu_i, mu_j)); + if (d < min_d_dist.val) { + min_d_dist.val = d; + min_d_dist.loc = offset; + } + }, reducer_scalar); + d_d_min(ii) = djjmin.val; + d_jj_min(ii) = djjmin.loc;// d_jj_min should be NOT in 0..jnum range, but in 0..d_ncount(<=jnum) + } else { + d_d_min(ii) = 1e20; + d_jj_min(ii) = -1; + } + } } /* ---------------------------------------------------------------------- */ @@ -990,23 +1060,42 @@ void PairPACEKokkos::operator() (TagPairPACEComputeFS, const int& ii const int ndensity = d_ndensity(mu_i); double evdwl, fcut, dfcut; + double evdwl_cut; evdwl = fcut = dfcut = 0.0; - inner_cutoff(rho_core(ii), rho_cut, drho_cut, fcut, dfcut); FS_values_and_derivatives(ii, evdwl, mu_i); - - dF_drho_core(ii) = evdwl * dfcut + 1; + if (is_zbl) { + if (d_jj_min(ii) != -1) { + const int mu_jmin = d_mu(ii,d_jj_min(ii)); + F_FLOAT dcutin = d_dcut_in(mu_i, mu_jmin); + F_FLOAT transition_coordinate = dcutin - d_d_min(ii); // == cutin - r_min + cutoff_func_poly(transition_coordinate, dcutin, dcutin, fcut, dfcut); + dfcut = -dfcut; // invert, because rho_core = cutin - r_min + } else { + // no neighbours + fcut = 1; + dfcut = 0; + } + evdwl_cut = evdwl * fcut + rho_core(ii) * (1 - fcut); // evdwl * fcut + rho_core_uncut - rho_core_uncut* fcut + dF_drho_core(ii) = 1 - fcut; + dF_dfcut(ii) = evdwl * dfcut - rho_core(ii) * dfcut; + } else { + inner_cutoff(rho_core(ii), rho_cut, drho_cut, fcut, dfcut); + dF_drho_core(ii) = evdwl * dfcut + 1; + evdwl_cut = evdwl * fcut + rho_core(ii); + } for (int p = 0; p < ndensity; ++p) - dF_drho(ii, p) *= fcut; - + dF_drho(ii, p) *= fcut; // tally energy contribution if (eflag) { - double evdwl_cut = evdwl * fcut + rho_core(ii); - // E0 shift - evdwl_cut += d_E0vals(mu_i); - e_atom(ii) = evdwl_cut; + // E0 shift + evdwl_cut += d_E0vals(mu_i); + e_atom(ii) = evdwl_cut; } + + if (flag_corerep_factor) + d_corerep(ii) = 1-fcut; } /* ---------------------------------------------------------------------- */ @@ -1146,6 +1235,15 @@ void PairPACEKokkos::operator() (TagPairPACEComputeDerivative, const f_ij(ii, jj, 0) = scale * f_ji[0] + fpair * r_hat[0]; f_ij(ii, jj, 1) = scale * f_ji[1] + fpair * r_hat[1]; f_ij(ii, jj, 2) = scale * f_ji[2] + fpair * r_hat[2]; + + if (is_zbl) { + if (jj==d_jj_min(ii)) { + // DCRU = 1.0 + f_ij(ii, jj, 0) += dF_dfcut(ii) * r_hat[0]; + f_ij(ii, jj, 1) += dF_dfcut(ii) * r_hat[1]; + f_ij(ii, jj, 2) += dF_dfcut(ii) * r_hat[2]; + } + } } /* ---------------------------------------------------------------------- */ @@ -1683,6 +1781,8 @@ double PairPACEKokkos::memory_usage() bytes += MemKK::memory_usage(weights_rank1); bytes += MemKK::memory_usage(rho_core); bytes += MemKK::memory_usage(dF_drho_core); + bytes += MemKK::memory_usage(dF_dfcut); + bytes += MemKK::memory_usage(d_corerep); bytes += MemKK::memory_usage(dB_flatten); bytes += MemKK::memory_usage(fr); bytes += MemKK::memory_usage(dfr); @@ -1700,6 +1800,8 @@ double PairPACEKokkos::memory_usage() bytes += MemKK::memory_usage(d_mu); bytes += MemKK::memory_usage(d_rhats); bytes += MemKK::memory_usage(d_rnorms); + bytes += MemKK::memory_usage(d_d_min); + bytes += MemKK::memory_usage(d_jj_min); bytes += MemKK::memory_usage(d_nearest); bytes += MemKK::memory_usage(f_ij); bytes += MemKK::memory_usage(d_rho_core_cutoff); diff --git a/src/KOKKOS/pair_pace_kokkos.h b/src/KOKKOS/pair_pace_kokkos.h index 39cfd100f8..36486f8628 100644 --- a/src/KOKKOS/pair_pace_kokkos.h +++ b/src/KOKKOS/pair_pace_kokkos.h @@ -121,6 +121,7 @@ class PairPACEKokkos : public PairPACE { tdual_fparams k_cutsq, k_scale; typedef Kokkos::View t_fparams; t_fparams d_cutsq, d_scale; + t_fparams d_cut_in, d_dcut_in; // inner cutoff typename AT::t_int_1d d_map; @@ -209,6 +210,8 @@ class PairPACEKokkos : public PairPACE { typedef Kokkos::View t_ace_4c; typedef Kokkos::View t_ace_4c3; + typedef typename Kokkos::View::HostMirror th_ace_1d; + t_ace_3d A_rank1; t_ace_4c A; @@ -222,12 +225,16 @@ class PairPACEKokkos : public PairPACE { t_ace_2d rhos; t_ace_2d dF_drho; + t_ace_3c dB_flatten; + // hard-core repulsion t_ace_1d rho_core; - t_ace_3c dB_flatten; t_ace_2d cr; t_ace_2d dcr; t_ace_1d dF_drho_core; + t_ace_1d dF_dfcut; + t_ace_1d d_corerep; + th_ace_1d h_corerep; // radial functions t_ace_4d fr; @@ -265,6 +272,11 @@ class PairPACEKokkos : public PairPACE { t_ace_3d3 d_rhats; t_ace_2i d_nearest; + // for ZBL core-rep implementation + t_ace_1d d_d_min; // [i] -> min-d for atom ii, d=d = r - (cut_in(mu_i, mu_j) - dcut_in(mu_i, mu_j)) + t_ace_1i d_jj_min; // [i] -> jj-index of nearest neigh (by r-(cut_in-dcut_in) criterion) + bool is_zbl; + // per-type t_ace_1i d_ndensity; t_ace_1i d_npoti; diff --git a/src/ML-PACE/pair_pace.cpp b/src/ML-PACE/pair_pace.cpp index 57f12597d1..e9bd25f9d7 100644 --- a/src/ML-PACE/pair_pace.cpp +++ b/src/ML-PACE/pair_pace.cpp @@ -45,6 +45,7 @@ Copyright 2021 Yury Lysogorskiy^1, Cas van der Oord^2, Anton Bochkarev^1, #include "ace-evaluator/ace_evaluator.h" #include "ace-evaluator/ace_recursive.h" #include "ace-evaluator/ace_version.h" +#include "ace/ace_b_basis.h" namespace LAMMPS_NS { struct ACEImpl { @@ -87,6 +88,10 @@ PairPACE::PairPACE(LAMMPS *lmp) : Pair(lmp) one_coeff = 1; manybody_flag = 1; + nmax_corerep = 0; + flag_corerep_factor = 0; + corerep_factor = nullptr; + aceimpl = new ACEImpl; recursive = false; @@ -109,6 +114,7 @@ PairPACE::~PairPACE() memory->destroy(setflag); memory->destroy(cutsq); memory->destroy(scale); + memory->destroy(corerep_factor); } } @@ -143,10 +149,18 @@ void PairPACE::compute(int eflag, int vflag) // the pointer to the list of neighbors of "i" firstneigh = list->firstneigh; + if (flag_corerep_factor && atom->nlocal > nmax_corerep) { + memory->destroy(corerep_factor); + nmax_corerep = atom->nlocal; + memory->create(corerep_factor, nmax_corerep, "pace/atom:corerep_factor"); + //zeroify array + memset(corerep_factor, 0, nmax_corerep * sizeof(*corerep_factor)); + } + //determine the maximum number of neighbours int max_jnum = 0; int nei = 0; - for (ii = 0; ii < list->inum; ii++) { + for (ii = 0; ii < inum; ii++) { i = ilist[ii]; jnum = numneigh[i]; nei = nei + jnum; @@ -156,7 +170,7 @@ void PairPACE::compute(int eflag, int vflag) aceimpl->ace->resize_neighbours_cache(max_jnum); //loop over atoms - for (ii = 0; ii < list->inum; ii++) { + for (ii = 0; ii < inum; ii++) { i = list->ilist[ii]; const int itype = type[i]; @@ -181,6 +195,9 @@ void PairPACE::compute(int eflag, int vflag) error->one(FLERR, e.what()); } + if (flag_corerep_factor) + corerep_factor[i] = 1 - aceimpl->ace->ace_fcut; + // 'compute_atom' will update the `aceimpl->ace->e_atom` and `aceimpl->ace->neighbours_forces(jj, alpha)` arrays for (jj = 0; jj < jnum; jj++) { @@ -287,7 +304,14 @@ void PairPACE::coeff(int narg, char **arg) //load potential file delete aceimpl->basis_set; if (comm->me == 0) utils::logmesg(lmp, "Loading {}\n", potential_file_name); - aceimpl->basis_set = new ACECTildeBasisSet(potential_file_name); + // if potential is in ACEBBasisSet (YAML) format, then convert to ACECTildeBasisSet automatically + if (utils::strmatch(potential_file_name,".*\\.yaml$")) { + ACEBBasisSet bBasisSet = ACEBBasisSet(potential_file_name); + ACECTildeBasisSet cTildeBasisSet = bBasisSet.to_ACECTildeBasisSet(); + aceimpl->basis_set = new ACECTildeBasisSet(cTildeBasisSet); + } else { + aceimpl->basis_set = new ACECTildeBasisSet(potential_file_name); + } if (comm->me == 0) { utils::logmesg(lmp, "Total number of basis functions\n"); @@ -374,7 +398,29 @@ double PairPACE::init_one(int i, int j) ---------------------------------------------------------------------- */ void *PairPACE::extract(const char *str, int &dim) { + dim = 0; + //check if str=="corerep_flag" then compute extrapolation grades on this iteration + if (strcmp(str, "corerep_flag") == 0) return (void *) &flag_corerep_factor; + dim = 2; if (strcmp(str, "scale") == 0) return (void *) scale; return nullptr; } + +/* ---------------------------------------------------------------------- + peratom requests from FixPair + return ptr to requested data + also return ncol = # of quantites per atom + 0 = per-atom vector + 1 or more = # of columns in per-atom array + return NULL if str is not recognized +---------------------------------------------------------------------- */ +void *PairPACE::extract_peratom(const char *str, int &ncol) +{ + if (strcmp(str, "corerep") == 0) { + ncol = 0; + return (void *) corerep_factor; + } + + return nullptr; +} diff --git a/src/ML-PACE/pair_pace.h b/src/ML-PACE/pair_pace.h index 94649ecaab..9b5d2c5480 100644 --- a/src/ML-PACE/pair_pace.h +++ b/src/ML-PACE/pair_pace.h @@ -48,11 +48,15 @@ class PairPACE : public Pair { double init_one(int, int) override; void *extract(const char *, int &) override; + void *extract_peratom(const char *, int &) override; protected: struct ACEImpl *aceimpl; + int nmax_corerep = 0; virtual void allocate(); + double *corerep_factor; //per-atom core-rep factor (= 1 - fcut) + int flag_corerep_factor; double **scale; bool recursive; // "recursive" option for ACERecursiveEvaluator diff --git a/src/ML-PACE/pair_pace_extrapolation.cpp b/src/ML-PACE/pair_pace_extrapolation.cpp index dc0fb1848b..d9b8d3588a 100644 --- a/src/ML-PACE/pair_pace_extrapolation.cpp +++ b/src/ML-PACE/pair_pace_extrapolation.cpp @@ -93,11 +93,14 @@ PairPACEExtrapolation::PairPACEExtrapolation(LAMMPS *lmp) : Pair(lmp) manybody_flag = 1; nmax = 0; + nmax_corerep = 0; aceimpl = new ACEALImpl; scale = nullptr; flag_compute_extrapolation_grade = 0; extrapolation_grade_gamma = nullptr; + flag_corerep_factor = 0; + corerep_factor = nullptr; chunksize = 4096; } @@ -118,6 +121,7 @@ PairPACEExtrapolation::~PairPACEExtrapolation() memory->destroy(scale); memory->destroy(map); memory->destroy(extrapolation_grade_gamma); + memory->destroy(corerep_factor); } } @@ -166,11 +170,18 @@ void PairPACEExtrapolation::compute(int eflag, int vflag) //zeroify array memset(extrapolation_grade_gamma, 0, nmax * sizeof(*extrapolation_grade_gamma)); } + if (flag_corerep_factor && atom->nlocal > nmax_corerep) { + memory->destroy(corerep_factor); + nmax_corerep = atom->nlocal; + memory->create(corerep_factor, nmax_corerep, "pace/atom:corerep_factor"); + //zeroify array + memset(corerep_factor, 0, nmax_corerep * sizeof(*corerep_factor)); + } //determine the maximum number of neighbours int max_jnum = 0; int nei = 0; - for (ii = 0; ii < list->inum; ii++) { + for (ii = 0; ii < inum; ii++) { i = ilist[ii]; jnum = numneigh[i]; nei = nei + jnum; @@ -183,7 +194,7 @@ void PairPACEExtrapolation::compute(int eflag, int vflag) aceimpl->rec_ace->resize_neighbours_cache(max_jnum); //loop over atoms - for (ii = 0; ii < list->inum; ii++) { + for (ii = 0; ii < inum; ii++) { i = list->ilist[ii]; const int itype = type[i]; @@ -216,6 +227,11 @@ void PairPACEExtrapolation::compute(int eflag, int vflag) if (flag_compute_extrapolation_grade) extrapolation_grade_gamma[i] = aceimpl->ace->max_gamma_grade; + if (flag_corerep_factor) { + corerep_factor[i] = 1 - (flag_compute_extrapolation_grade ? aceimpl->ace->ace_fcut + : aceimpl->rec_ace->ace_fcut); + } + Array2D &neighbours_forces = (flag_compute_extrapolation_grade ? aceimpl->ace->neighbours_forces : aceimpl->rec_ace->neighbours_forces); @@ -437,9 +453,11 @@ double PairPACEExtrapolation::init_one(int i, int j) ---------------------------------------------------------------------- */ void *PairPACEExtrapolation::extract(const char *str, int &dim) { - //check if str=="gamma_flag" then compute extrapolation grades on this iteration dim = 0; + //check if str=="gamma_flag" then compute extrapolation grades on this iteration if (strcmp(str, "gamma_flag") == 0) return (void *) &flag_compute_extrapolation_grade; + //check if str=="corerep_flag" then compute extrapolation grades on this iteration + if (strcmp(str, "corerep_flag") == 0) return (void *) &flag_corerep_factor; dim = 2; if (strcmp(str, "scale") == 0) return (void *) scale; @@ -461,5 +479,10 @@ void *PairPACEExtrapolation::extract_peratom(const char *str, int &ncol) return (void *) extrapolation_grade_gamma; } + if (strcmp(str, "corerep") == 0) { + ncol = 0; + return (void *) corerep_factor; + } + return nullptr; } diff --git a/src/ML-PACE/pair_pace_extrapolation.h b/src/ML-PACE/pair_pace_extrapolation.h index 6f7eeb279e..2dcec04d4b 100644 --- a/src/ML-PACE/pair_pace_extrapolation.h +++ b/src/ML-PACE/pair_pace_extrapolation.h @@ -47,13 +47,15 @@ class PairPACEExtrapolation : public Pair { protected: struct ACEALImpl *aceimpl; - int nmax; + int nmax = 0, nmax_corerep = 0; virtual void allocate(); std::vector element_names; // list of elements (used by dump pace/extrapolation) - double *extrapolation_grade_gamma; //per-atom gamma value + double *extrapolation_grade_gamma = nullptr; //per-atom gamma value + double *corerep_factor = nullptr; //per-atom core-rep factor (= 1 - fcut) - int flag_compute_extrapolation_grade; + int flag_compute_extrapolation_grade = 0; + int flag_corerep_factor = 0; double **scale;