From 8d5a59c0fa6e9736700d26af050870830d40e5f3 Mon Sep 17 00:00:00 2001 From: Aidan Thompson Date: Mon, 7 Mar 2022 11:27:37 -0700 Subject: [PATCH] Switched all command and class names from pressure to stress --- doc/src/Commands_compute.rst | 6 +- doc/src/compute.rst | 6 +- ...esian.rst => compute_stress_cartesian.rst} | 69 ++++++++++--------- doc/src/compute_stress_mop.rst | 14 ++-- .../{pressure => stressprofile}/in.cylinder | 4 +- .../{pressure => stressprofile}/in.flat | 4 +- .../{pressure => stressprofile}/in.sphere | 4 +- .../log.6Mar2022.cylinder.g++.1 | 28 ++++---- .../log.6Mar2022.cylinder.g++.4 | 28 ++++---- .../log.6Mar2022.flat.g++.1 | 34 ++++----- .../log.6Mar2022.flat.g++.4 | 34 ++++----- .../log.6Mar2022.sphere.g++.1 | 28 ++++---- .../log.6Mar2022.sphere.g++.4 | 28 ++++---- src/.gitignore | 12 ++-- ...esian.cpp => compute_stress_cartesian.cpp} | 44 ++++++------ ...cartesian.h => compute_stress_cartesian.h} | 18 ++--- ...linder.cpp => compute_stress_cylinder.cpp} | 40 +++++------ ...e_cylinder.h => compute_stress_cylinder.h} | 18 ++--- ...rical.cpp => compute_stress_spherical.cpp} | 60 ++++++++-------- ...spherical.h => compute_stress_spherical.h} | 18 ++--- 20 files changed, 251 insertions(+), 246 deletions(-) rename doc/src/{compute_pressure_cartesian.rst => compute_stress_cartesian.rst} (68%) rename examples/PACKAGES/{pressure => stressprofile}/in.cylinder (89%) rename examples/PACKAGES/{pressure => stressprofile}/in.flat (90%) rename examples/PACKAGES/{pressure => stressprofile}/in.sphere (90%) rename examples/PACKAGES/{pressure => stressprofile}/log.6Mar2022.cylinder.g++.1 (87%) rename examples/PACKAGES/{pressure => stressprofile}/log.6Mar2022.cylinder.g++.4 (87%) rename examples/PACKAGES/{pressure => stressprofile}/log.6Mar2022.flat.g++.1 (87%) rename examples/PACKAGES/{pressure => stressprofile}/log.6Mar2022.flat.g++.4 (86%) rename examples/PACKAGES/{pressure => stressprofile}/log.6Mar2022.sphere.g++.1 (88%) rename examples/PACKAGES/{pressure => stressprofile}/log.6Mar2022.sphere.g++.4 (88%) rename src/EXTRA-COMPUTE/{compute_pressure_cartesian.cpp => compute_stress_cartesian.cpp} (91%) rename src/EXTRA-COMPUTE/{compute_pressure_cartesian.h => compute_stress_cartesian.h} (79%) rename src/EXTRA-COMPUTE/{compute_pressure_cylinder.cpp => compute_stress_cylinder.cpp} (93%) rename src/EXTRA-COMPUTE/{compute_pressure_cylinder.h => compute_stress_cylinder.h} (80%) rename src/EXTRA-COMPUTE/{compute_pressure_spherical.cpp => compute_stress_spherical.cpp} (86%) rename src/EXTRA-COMPUTE/{compute_pressure_spherical.h => compute_stress_spherical.h} (77%) diff --git a/doc/src/Commands_compute.rst b/doc/src/Commands_compute.rst index 71774d555e..590b3d2ea8 100644 --- a/doc/src/Commands_compute.rst +++ b/doc/src/Commands_compute.rst @@ -100,9 +100,6 @@ KOKKOS, o = OPENMP, t = OPT. * :doc:`pe/tally ` * :doc:`plasticity/atom ` * :doc:`pressure ` - * :doc:`pressure/cartesian ` - * :doc:`pressure/cylinder ` - * :doc:`pressure/spherical ` * :doc:`pressure/uef ` * :doc:`property/atom ` * :doc:`property/chunk ` @@ -145,8 +142,11 @@ KOKKOS, o = OPENMP, t = OPT. * :doc:`sph/t/atom ` * :doc:`spin ` * :doc:`stress/atom ` + * :doc:`stress/cartesian ` + * :doc:`stress/cylinder ` * :doc:`stress/mop ` * :doc:`stress/mop/profile ` + * :doc:`stress/spherical ` * :doc:`stress/tally ` * :doc:`tdpd/cc/atom ` * :doc:`temp (k) ` diff --git a/doc/src/compute.rst b/doc/src/compute.rst index 79ee4f0c73..6973559d16 100644 --- a/doc/src/compute.rst +++ b/doc/src/compute.rst @@ -246,9 +246,6 @@ The individual style names on the :doc:`Commands compute ` pag * :doc:`pe/tally ` - potential energy between two groups of atoms via the tally callback mechanism * :doc:`plasticity/atom ` - Peridynamic plasticity for each atom * :doc:`pressure ` - total pressure and pressure tensor -* :doc:`pressure/cartesian ` - pressure tensor in cartesian coordinates -* :doc:`pressure/cylinder ` - pressure tensor in cylindrical coordinates -* :doc:`pressure/spherical ` - pressure tensor in spherical coordinates * :doc:`pressure/uef ` - pressure tensor in the reference frame of an applied flow field * :doc:`property/atom ` - convert atom attributes to per-atom vectors/arrays * :doc:`property/chunk ` - extract various per-chunk attributes @@ -291,8 +288,11 @@ The individual style names on the :doc:`Commands compute ` pag * :doc:`sph/t/atom ` - per-atom internal temperature of Smooth-Particle Hydrodynamics atoms * :doc:`spin ` - magnetic quantities for a system of atoms having spins * :doc:`stress/atom ` - stress tensor for each atom +* :doc:`stress/cartesian ` - stress tensor in cartesian coordinates +* :doc:`stress/cylinder ` - stress tensor in cylindrical coordinates * :doc:`stress/mop ` - normal components of the local stress tensor using the method of planes * :doc:`stress/mop/profile ` - profile of the normal components of the local stress tensor using the method of planes +* :doc:`stress/spherical ` - stress tensor in spherical coordinates * :doc:`stress/tally ` - stress between two groups of atoms via the tally callback mechanism * :doc:`tdpd/cc/atom ` - per-atom chemical concentration of a specified species for each tDPD particle * :doc:`temp ` - temperature of group of atoms diff --git a/doc/src/compute_pressure_cartesian.rst b/doc/src/compute_stress_cartesian.rst similarity index 68% rename from doc/src/compute_pressure_cartesian.rst rename to doc/src/compute_stress_cartesian.rst index 3f002a28e5..9cd89fdb07 100644 --- a/doc/src/compute_pressure_cartesian.rst +++ b/doc/src/compute_stress_cartesian.rst @@ -1,15 +1,15 @@ -.. index:: compute pressure/cartesian -.. index:: compute pressure/cylinder -.. index:: compute pressure/spherical +.. index:: compute stress/cartesian +.. index:: compute stress/cylinder +.. index:: compute stress/spherical -compute pressure/cartesian command +compute stress/cartesian command ================================== -compute pressure/cylinder command +compute stress/cylinder command ================================= -compute pressure/spherical command +compute stress/spherical command ================================== Syntax @@ -20,22 +20,22 @@ Syntax compute ID group-ID style args * ID, group-ID are documented in :doc:`compute ` command -* style = pressure/cartesian or pressure/spherical or pressure/cylinder +* style = stress/cartesian or stress/spherical or stress/cylinder * args = argument specific to the compute style .. parsed-literal:: - *pressure/cartesian* args = dim bin_width + *stress/cartesian* args = dim bin_width dim = x, y, or z. One or two dim/bin_width pairs may be appended bin_width = width of the bin - *pressure/cylinder* args = zlo zh Rmax bin_width keyword + *stress/cylinder* args = zlo zh Rmax bin_width keyword zlo = minimum z-boundary for cylinder zhi = maximum z-boundary for cylinder Rmax = maximum radius to perform calculation to bin_width = width of radial bins to use for calculation keyword = ke (zero or one can be specified) ke = yes or no - *pressure/spherical* + *stress/spherical* x0, y0, z0 = origin of the spherical coordinate system bin_width = width of spherical shells Rmax = maximum radius of spherical shells @@ -45,40 +45,40 @@ Examples .. code-block:: LAMMPS - compute 1 all pressure/cartesian x 0.1 - compute 1 all pressure/cartesian y 0.25 z 0.1 - compute 1 all pressure/cylinder -10.0 10.0 15.0 0.25 - compute 1 all pressure/cylinder -10.0 10.0 15.0 0.25 ke no - compute 1 all pressure/spherical 0 0 0 0.1 10 + compute 1 all stress/cartesian x 0.1 + compute 1 all stress/cartesian y 0.25 z 0.1 + compute 1 all stress/cylinder -10.0 10.0 15.0 0.25 + compute 1 all stress/cylinder -10.0 10.0 15.0 0.25 ke no + compute 1 all stress/spherical 0 0 0 0.1 10 Description """"""""""" -Compute *pressure/cartesian*, compute *pressure/cylinder*, and compute -*pressure/spherical* define computations that calculate profiles of the -diagonal components of the local pressure tensor in the specified -coordinate system. The pressure tensor is split into a kinetic +Compute *stress/cartesian*, compute *stress/cylinder*, and compute +*stress/spherical* define computations that calculate profiles of the +diagonal components of the local stress tensor in the specified +coordinate system. The stress tensor is split into a kinetic contribution :math:`P^k` and a virial contribution :math:`P^v`. The sum -gives the total pressure tensor :math:`P = P^k+P^v`. These computes can +gives the total stress tensor :math:`P = P^k+P^v`. These computes can for example be used to calculate the diagonal components of the local -pressure tensor of interfaces with flat, cylindrical, or spherical +stress tensor of interfaces with flat, cylindrical, or spherical symmetry. These computes obeys momentum balance through fluid interfaces. They use the Irving-Kirkwood contour, which is the straight line between particle pairs. -The *pressure/cartesian* computes the pressure profile along one or two +The *stress/cartesian* computes the stress profile along one or two Cartesian coordinates, as described in :ref:`(Ikeshoji)`. The -compute *pressure/cylinder* computes the pressure profile along the +compute *stress/cylinder* computes the stress profile along the radial direction in cylindrical coordinates, as described in -:ref:`(Addington)`. The compute *pressure/spherical* -computes the pressure profile along the radial direction in spherical +:ref:`(Addington)`. The compute *stress/spherical* +computes the stress profile along the radial direction in spherical coordinates, as described in :ref:`(Ikeshoji)`. Output info """"""""""" -The output columns for *pressure/cartesian* are the position of the +The output columns for *stress/cartesian* are the position of the center of the local volume in the first and second dimensions, number density, :math:`P^k_{xx}`, :math:`P^k_{yy}`, :math:`P^k_{zz}`, :math:`P^v_{xx}`, :math:`P^v_{yy}`, and :math:`P^v_{zz}`. There are 8 @@ -89,7 +89,7 @@ simulation box in the specified dimensions, and bin_width1 and bin_width2 are the specified bin widths. When only one dimension is specified the number of bins/rows are L1/bin_width. -The default output columns for *pressure/cylinder* are the radius to the +The default output columns for *stress/cylinder* are the radius to the center of the cylindrical shell, number density, :math:`P^k_{rr}`, :math:`P^k_{\phi\phi}`, :math:`P^k_{zz}`, :math:`P^v_{rr}`, :math:`P^v_{\phi\phi}`, and :math:`P^v_{zz}`. When the keyword *ke* is @@ -99,7 +99,7 @@ cylindrical shell, number density, :math:`P^v_{rr}`, :math:`P^v_{\phi\phi}`, :math:`P^v_{zz}`. The number of bins/rows are Rmax/bin_width. -The output columns for *pressure/spherical* are the radius to the center +The output columns for *stress/spherical* are the radius to the center of the spherical shell, number density, :math:`P^k_{rr}`, :math:`P^k_{\theta\theta}`, :math:`P^k_{\phi\phi}`, :math:`P^v_{rr}`, :math:`P^v_{\theta\theta}`, and :math:`P^v_{\phi\phi}`. There are 8 @@ -109,15 +109,16 @@ This array can be output with :doc:`fix ave/time `, .. code-block:: LAMMPS - compute p all pressure/cartesian x 0.1 + compute p all stress/cartesian x 0.1 fix 2 all ave/time 100 1 100 c_p[*] file dump_p.out mode vector -The values calculated by this compute are "intensive". The pressure +The values calculated by this compute are "intensive". The stress values will be in pressure :doc:`units `. The number density values are in inverse volume :doc:`units `. NOTE 1: The local stress does not include any Lennard-Jones tail -corrections to the pressure added by the :doc:`pair_modify tail yes ` command, since those are contributions to the global system pressure. +corrections to the stress added by the :doc:`pair_modify tail yes ` +command, since those are contributions to the global system pressure. NOTE 2: The local stress profiles generated by these computes are similar to those obtained by the @@ -125,14 +126,14 @@ similar to those obtained by the A key difference is that compute `stress/mop/profile ` considers particles crossing a set of planes, while -*pressure/cartesian* computes averages for a set of small volumes. +*stress/cartesian* computes averages for a set of small volumes. More information on the similarities and differences can be found in :ref:`(Ikeshoji)`. Restrictions """""""""""" -These computes calculate the pressure tensor contributions for pair +These computes calculate the stress tensor contributions for pair styles only (i.e. no bond, angle, dihedral, etc. contributions, and in the presence of bonded interactions, the result will be incorrect due to exclusions for special bonds) and requires pairwise force calculations @@ -151,7 +152,7 @@ Related commands Default """"""" -The keyword default for ke in style *pressure/cylinder* is yes. +The keyword default for ke in style *stress/cylinder* is yes. ---------- diff --git a/doc/src/compute_stress_mop.rst b/doc/src/compute_stress_mop.rst index 573c1ba85b..18b9e703c5 100644 --- a/doc/src/compute_stress_mop.rst +++ b/doc/src/compute_stress_mop.rst @@ -68,15 +68,16 @@ configurational stress (conf), and/or total stress (total). NOTE 1: The configurational stress is computed considering all pairs of atoms where at least one atom belongs to group group-ID. NOTE 2: The local stress does not include any Lennard-Jones tail -corrections to the pressure added by the :doc:`pair_modify tail yes ` command, since those are contributions to the global system pressure. +corrections to the stress added by the :doc:`pair_modify tail yes ` +command, since those are contributions to the global system pressure. NOTE 3: The local stress profile generated by compute *stress/mop/profile* is similar to that obtained by compute -:doc:`pressure/cartesian `. +:doc:`stress/cartesian `. A key difference is that compute *stress/mop/profile* considers particles crossing a set of planes, -while compute *pressure/cartesian* computes averages for a set of +while compute *stress/cartesian* computes averages for a set of small volumes. More information on the similarities and differences can be found in :ref:`(Ikeshoji)`. @@ -98,7 +99,10 @@ and stress_dir,z. The values are in pressure :doc:`units `. -The values produced by this compute can be accessed by various :doc:`output commands `. For instance, the results can be written to a file using the :doc:`fix ave/time ` command. Please see the example in the examples/PACKAGES/mop folder. +The values produced by this compute can be accessed by various :doc:`output commands `. +For instance, the results can be written to a file using the +:doc:`fix ave/time ` command. Please see the example +in the examples/PACKAGES/mop folder. Restrictions """""""""""" @@ -118,7 +122,7 @@ intra-molecular interactions, and long range (kspace) interactions. Related commands """""""""""""""" -:doc:`compute stress/atom `, :doc:`compute pressure `, :doc:`compute pressure/cartesian `, :doc:`compute pressure/cylinder `, :doc:`compute pressure/spherical ` +:doc:`compute stress/atom `, :doc:`compute pressure `, :doc:`compute stress/cartesian `, :doc:`compute stress/cylinder `, :doc:`compute stress/spherical ` Default """"""" diff --git a/examples/PACKAGES/pressure/in.cylinder b/examples/PACKAGES/stressprofile/in.cylinder similarity index 89% rename from examples/PACKAGES/pressure/in.cylinder rename to examples/PACKAGES/stressprofile/in.cylinder index 8c7dfde595..48e35b1959 100644 --- a/examples/PACKAGES/pressure/in.cylinder +++ b/examples/PACKAGES/stressprofile/in.cylinder @@ -1,4 +1,4 @@ -# compute pressure/cylinder for a cylindrical liquid-vapor interface +# compute stress/cylinder for a cylindrical liquid-vapor interface units lj atom_style atomic @@ -31,7 +31,7 @@ fix 1 all nvt temp 0.65 0.65 0.2 #dump_modify 3 pad 3 fix 2 all recenter 0 0 NULL units lattice -compute p all pressure/cylinder 0 10 15 0.25 +compute p all stress/cylinder 0 10 15 0.25 fix 3 all ave/time 100 1 100 c_p[*] file cylinder.out mode vector thermo 50 diff --git a/examples/PACKAGES/pressure/in.flat b/examples/PACKAGES/stressprofile/in.flat similarity index 90% rename from examples/PACKAGES/pressure/in.flat rename to examples/PACKAGES/stressprofile/in.flat index 1c0e7873ba..8b484a423f 100644 --- a/examples/PACKAGES/pressure/in.flat +++ b/examples/PACKAGES/stressprofile/in.flat @@ -1,4 +1,4 @@ -# compute pressure/cartesian for a flat liquid-vapor interface +# compute stress/cartesian for a flat liquid-vapor interface units lj atom_style atomic @@ -32,7 +32,7 @@ fix 1 all nvt temp 0.7 0.7 0.2 #dump_modify 3 pad 3 fix 2 all recenter NULL NULL 15 units lattice -compute p1 all pressure/cartesian z 0.5 +compute p1 all stress/cartesian z 0.5 fix 3 all ave/time 100 1 100 c_p1[*] file flat.out mode vector thermo 50 diff --git a/examples/PACKAGES/pressure/in.sphere b/examples/PACKAGES/stressprofile/in.sphere similarity index 90% rename from examples/PACKAGES/pressure/in.sphere rename to examples/PACKAGES/stressprofile/in.sphere index ed32705595..42084f018b 100644 --- a/examples/PACKAGES/pressure/in.sphere +++ b/examples/PACKAGES/stressprofile/in.sphere @@ -1,4 +1,4 @@ -# compute pressure/spherical for a spherical droplet +# compute stress/spherical for a spherical droplet units lj atom_style atomic @@ -31,7 +31,7 @@ fix 1 all nvt temp 0.65 0.65 0.2 #dump_modify 3 pad 3 fix 2 all recenter 0 0 0 units lattice -compute p all pressure/spherical 0 0 0 0.25 15 +compute p all stress/spherical 0 0 0 0.25 15 fix 3 all ave/time 100 1 100 c_p[*] file sphere.out mode vector thermo 50 diff --git a/examples/PACKAGES/pressure/log.6Mar2022.cylinder.g++.1 b/examples/PACKAGES/stressprofile/log.6Mar2022.cylinder.g++.1 similarity index 87% rename from examples/PACKAGES/pressure/log.6Mar2022.cylinder.g++.1 rename to examples/PACKAGES/stressprofile/log.6Mar2022.cylinder.g++.1 index 5e8281e226..f1991ddbfc 100644 --- a/examples/PACKAGES/pressure/log.6Mar2022.cylinder.g++.1 +++ b/examples/PACKAGES/stressprofile/log.6Mar2022.cylinder.g++.1 @@ -1,5 +1,5 @@ LAMMPS (17 Feb 2022) -# compute pressure/cylinder for a cylindrical liquid-vapor interface +# compute stress/cylinder for a cylindrical liquid-vapor interface units lj atom_style atomic @@ -36,7 +36,7 @@ fix 1 all nvt temp 0.65 0.65 0.2 #dump_modify 3 pad 3 fix 2 all recenter 0 0 NULL units lattice -compute p all pressure/cylinder 0 10 15 0.25 +compute p all stress/cylinder 0 10 15 0.25 fix 3 all ave/time 100 1 100 c_p[*] file cylinder.out mode vector thermo 50 @@ -48,7 +48,7 @@ CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE Your simulation uses code contributions which should be cited: -- compute pressure/cylinder: +- compute stress/cylinder: @Article{Addington, author = {C. K. Addington, Y. Long, K. E. Gubbins}, @@ -74,7 +74,7 @@ Neighbor list info ... pair build: half/bin/atomonly/newton stencil: half/bin/3d bin: standard - (2) compute pressure/cylinder, occasional, copy from (1) + (2) compute stress/cylinder, occasional, copy from (1) attributes: half, newton on pair build: copy stencil: none @@ -102,20 +102,20 @@ Step Temp E_pair E_mol TotEng Press c_p[15][3] c_p[15][4] c_p[15][5] 900 0.64904492 -5.1463816 0 -4.1731214 -0.015999133 0.50996272 0.40697988 0.69606954 950 0.64624835 -5.1529515 0 -4.1838847 0.0037696411 0.46323559 0.64562517 0.6484849 1000 0.64602274 -5.1525985 0 -4.1838701 0.022248112 0.62372474 0.46065491 0.45844619 -Loop time of 3.23802 on 1 procs for 1000 steps with 3170 atoms +Loop time of 4.13231 on 1 procs for 1000 steps with 3170 atoms -Performance: 133414.796 tau/day, 308.831 timesteps/s -99.9% CPU use with 1 MPI tasks x no OpenMP threads +Performance: 104542.050 tau/day, 241.995 timesteps/s +99.5% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- -Pair | 0.90962 | 0.90962 | 0.90962 | 0.0 | 28.09 -Neigh | 0.13687 | 0.13687 | 0.13687 | 0.0 | 4.23 -Comm | 0.0048607 | 0.0048607 | 0.0048607 | 0.0 | 0.15 -Output | 1.4242 | 1.4242 | 1.4242 | 0.0 | 43.98 -Modify | 0.7598 | 0.7598 | 0.7598 | 0.0 | 23.46 -Other | | 0.002623 | | | 0.08 +Pair | 1.1551 | 1.1551 | 1.1551 | 0.0 | 27.95 +Neigh | 0.17391 | 0.17391 | 0.17391 | 0.0 | 4.21 +Comm | 0.0064512 | 0.0064512 | 0.0064512 | 0.0 | 0.16 +Output | 1.7974 | 1.7974 | 1.7974 | 0.0 | 43.50 +Modify | 0.99617 | 0.99617 | 0.99617 | 0.0 | 24.11 +Other | | 0.003226 | | | 0.08 Nlocal: 3170 ave 3170 max 3170 min Histogram: 1 0 0 0 0 0 0 0 0 0 @@ -128,4 +128,4 @@ Total # of neighbors = 101768 Ave neighs/atom = 32.10347 Neighbor list builds = 50 Dangerous builds not checked -Total wall time: 0:00:03 +Total wall time: 0:00:04 diff --git a/examples/PACKAGES/pressure/log.6Mar2022.cylinder.g++.4 b/examples/PACKAGES/stressprofile/log.6Mar2022.cylinder.g++.4 similarity index 87% rename from examples/PACKAGES/pressure/log.6Mar2022.cylinder.g++.4 rename to examples/PACKAGES/stressprofile/log.6Mar2022.cylinder.g++.4 index ca5f6969e5..450d6698de 100644 --- a/examples/PACKAGES/pressure/log.6Mar2022.cylinder.g++.4 +++ b/examples/PACKAGES/stressprofile/log.6Mar2022.cylinder.g++.4 @@ -1,5 +1,5 @@ LAMMPS (17 Feb 2022) -# compute pressure/cylinder for a cylindrical liquid-vapor interface +# compute stress/cylinder for a cylindrical liquid-vapor interface units lj atom_style atomic @@ -14,7 +14,7 @@ Created orthogonal box = (-16.795962 -16.795962 0) to (16.795962 16.795962 16.79 create_atoms 1 region liquid Created 3170 atoms using lattice units in orthogonal box = (-16.795962 -16.795962 0) to (16.795962 16.795962 16.795962) - create_atoms CPU = 0.001 seconds + create_atoms CPU = 0.000 seconds mass 1 1.0 velocity all create 0.65 87287 loop geom @@ -36,7 +36,7 @@ fix 1 all nvt temp 0.65 0.65 0.2 #dump_modify 3 pad 3 fix 2 all recenter 0 0 NULL units lattice -compute p all pressure/cylinder 0 10 15 0.25 +compute p all stress/cylinder 0 10 15 0.25 fix 3 all ave/time 100 1 100 c_p[*] file cylinder.out mode vector thermo 50 @@ -48,7 +48,7 @@ CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE Your simulation uses code contributions which should be cited: -- compute pressure/cylinder: +- compute stress/cylinder: @Article{Addington, author = {C. K. Addington, Y. Long, K. E. Gubbins}, @@ -74,7 +74,7 @@ Neighbor list info ... pair build: half/bin/atomonly/newton stencil: half/bin/3d bin: standard - (2) compute pressure/cylinder, occasional, copy from (1) + (2) compute stress/cylinder, occasional, copy from (1) attributes: half, newton on pair build: copy stencil: none @@ -102,20 +102,20 @@ Step Temp E_pair E_mol TotEng Press c_p[15][3] c_p[15][4] c_p[15][5] 900 0.64904492 -5.1463816 0 -4.1731214 -0.015999133 0.50996272 0.40697988 0.69606954 950 0.64624835 -5.1529515 0 -4.1838847 0.0037696411 0.46323559 0.64562517 0.6484849 1000 0.64602274 -5.1525985 0 -4.1838701 0.022248112 0.62372474 0.46065491 0.45844619 -Loop time of 0.961057 on 4 procs for 1000 steps with 3170 atoms +Loop time of 1.33052 on 4 procs for 1000 steps with 3170 atoms -Performance: 449505.261 tau/day, 1040.521 timesteps/s -99.9% CPU use with 4 MPI tasks x no OpenMP threads +Performance: 324683.906 tau/day, 751.583 timesteps/s +98.5% CPU use with 4 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- -Pair | 0.24978 | 0.2556 | 0.26053 | 1.0 | 26.60 -Neigh | 0.036812 | 0.037364 | 0.03795 | 0.2 | 3.89 -Comm | 0.027115 | 0.033034 | 0.040202 | 3.2 | 3.44 -Output | 0.40636 | 0.40704 | 0.40727 | 0.1 | 42.35 -Modify | 0.22584 | 0.22683 | 0.2283 | 0.2 | 23.60 -Other | | 0.001187 | | | 0.12 +Pair | 0.35212 | 0.36191 | 0.36751 | 1.0 | 27.20 +Neigh | 0.05132 | 0.052345 | 0.053278 | 0.3 | 3.93 +Comm | 0.060839 | 0.06792 | 0.079544 | 2.9 | 5.10 +Output | 0.54 | 0.54103 | 0.54137 | 0.1 | 40.66 +Modify | 0.30402 | 0.30522 | 0.30726 | 0.2 | 22.94 +Other | | 0.002104 | | | 0.16 Nlocal: 792.5 ave 794 max 791 min Histogram: 1 0 0 1 0 0 1 0 0 1 diff --git a/examples/PACKAGES/pressure/log.6Mar2022.flat.g++.1 b/examples/PACKAGES/stressprofile/log.6Mar2022.flat.g++.1 similarity index 87% rename from examples/PACKAGES/pressure/log.6Mar2022.flat.g++.1 rename to examples/PACKAGES/stressprofile/log.6Mar2022.flat.g++.1 index 01fbd34e1b..452b273dd3 100644 --- a/examples/PACKAGES/pressure/log.6Mar2022.flat.g++.1 +++ b/examples/PACKAGES/stressprofile/log.6Mar2022.flat.g++.1 @@ -1,5 +1,5 @@ LAMMPS (17 Feb 2022) -# compute pressure/cartesian for a flat liquid-vapor interface +# compute stress/cartesian for a flat liquid-vapor interface units lj atom_style atomic @@ -37,8 +37,8 @@ fix 1 all nvt temp 0.7 0.7 0.2 #dump_modify 3 pad 3 fix 2 all recenter NULL NULL 15 units lattice -compute p1 all pressure/cartesian z 0.5 -Adjusting first bin width for compute pressure/cartesian from 0.500000 to 0.503879 +compute p1 all stress/cartesian z 0.5 +Adjusting first bin width for compute stress/cartesian from 0.500000 to 0.503879 fix 3 all ave/time 100 1 100 c_p1[*] file flat.out mode vector thermo 50 @@ -50,12 +50,12 @@ CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE Your simulation uses code contributions which should be cited: -- compute pressure/cartesian: +- compute stress/cartesian: @article{galteland2021nanothermodynamic, title={Nanothermodynamic description and molecular simulation of a single-phase fluid in a slit pore}, -author={Galteland, Olav and Bedeaux, Dick and Kjelstrup, Signe} -,journal={Nanomaterials}, +author={Galteland, Olav and Bedeaux, Dick and Kjelstrup, Signe}, +journal={Nanomaterials}, volume={11}, number={1}, pages={165}, @@ -78,7 +78,7 @@ Neighbor list info ... pair build: half/bin/atomonly/newton stencil: half/bin/3d bin: standard - (2) compute pressure/cartesian, occasional, copy from (1) + (2) compute stress/cartesian, occasional, copy from (1) attributes: half, newton on pair build: copy stencil: none @@ -106,20 +106,20 @@ Step Temp E_pair E_mol TotEng Press c_p1[50][3] c_p1[50][4] c_p1[50][5] c_p1[50] 900 0.67608249 -5.711593 0 -4.6977107 -0.28650991 0.41295263 0.58244529 0.51061419 1.1176204 0.85808642 -0.50262868 950 0.68080988 -5.6043546 0 -4.5833829 -0.29765481 0.50435084 0.49611677 0.5263358 -1.0396644 -0.85737705 -1.3764034 1000 0.68792271 -5.5015077 0 -4.4698694 -0.27955533 0.63890467 0.66446292 0.51353613 -0.39241484 -0.64122487 -0.78501452 -Loop time of 1.84234 on 1 procs for 1000 steps with 4200 atoms +Loop time of 2.06097 on 1 procs for 1000 steps with 4200 atoms -Performance: 234484.767 tau/day, 542.789 timesteps/s -99.9% CPU use with 1 MPI tasks x no OpenMP threads +Performance: 209609.664 tau/day, 485.208 timesteps/s +99.3% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- -Pair | 1.3351 | 1.3351 | 1.3351 | 0.0 | 72.47 -Neigh | 0.19357 | 0.19357 | 0.19357 | 0.0 | 10.51 -Comm | 0.015339 | 0.015339 | 0.015339 | 0.0 | 0.83 -Output | 0.14428 | 0.14428 | 0.14428 | 0.0 | 7.83 -Modify | 0.14965 | 0.14965 | 0.14965 | 0.0 | 8.12 -Other | | 0.00435 | | | 0.24 +Pair | 1.4899 | 1.4899 | 1.4899 | 0.0 | 72.29 +Neigh | 0.22785 | 0.22785 | 0.22785 | 0.0 | 11.06 +Comm | 0.017142 | 0.017142 | 0.017142 | 0.0 | 0.83 +Output | 0.15511 | 0.15511 | 0.15511 | 0.0 | 7.53 +Modify | 0.16608 | 0.16608 | 0.16608 | 0.0 | 8.06 +Other | | 0.004898 | | | 0.24 Nlocal: 4200 ave 4200 max 4200 min Histogram: 1 0 0 0 0 0 0 0 0 0 @@ -132,4 +132,4 @@ Total # of neighbors = 144737 Ave neighs/atom = 34.46119 Neighbor list builds = 50 Dangerous builds not checked -Total wall time: 0:00:01 +Total wall time: 0:00:02 diff --git a/examples/PACKAGES/pressure/log.6Mar2022.flat.g++.4 b/examples/PACKAGES/stressprofile/log.6Mar2022.flat.g++.4 similarity index 86% rename from examples/PACKAGES/pressure/log.6Mar2022.flat.g++.4 rename to examples/PACKAGES/stressprofile/log.6Mar2022.flat.g++.4 index dd7b61973c..2b1c8b2b9d 100644 --- a/examples/PACKAGES/pressure/log.6Mar2022.flat.g++.4 +++ b/examples/PACKAGES/stressprofile/log.6Mar2022.flat.g++.4 @@ -1,5 +1,5 @@ LAMMPS (17 Feb 2022) -# compute pressure/cartesian for a flat liquid-vapor interface +# compute stress/cartesian for a flat liquid-vapor interface units lj atom_style atomic @@ -15,7 +15,7 @@ Created orthogonal box = (0 0 0) to (16.795962 16.795962 50.387886) create_atoms 1 region liquid Created 4200 atoms using lattice units in orthogonal box = (0 0 0) to (16.795962 16.795962 50.387886) - create_atoms CPU = 0.001 seconds + create_atoms CPU = 0.000 seconds mass 1 1.0 velocity all create 0.65 87287 loop geom @@ -37,8 +37,8 @@ fix 1 all nvt temp 0.7 0.7 0.2 #dump_modify 3 pad 3 fix 2 all recenter NULL NULL 15 units lattice -compute p1 all pressure/cartesian z 0.5 -Adjusting first bin width for compute pressure/cartesian from 0.500000 to 0.503879 +compute p1 all stress/cartesian z 0.5 +Adjusting first bin width for compute stress/cartesian from 0.500000 to 0.503879 fix 3 all ave/time 100 1 100 c_p1[*] file flat.out mode vector thermo 50 @@ -50,12 +50,12 @@ CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE Your simulation uses code contributions which should be cited: -- compute pressure/cartesian: +- compute stress/cartesian: @article{galteland2021nanothermodynamic, title={Nanothermodynamic description and molecular simulation of a single-phase fluid in a slit pore}, -author={Galteland, Olav and Bedeaux, Dick and Kjelstrup, Signe} -,journal={Nanomaterials}, +author={Galteland, Olav and Bedeaux, Dick and Kjelstrup, Signe}, +journal={Nanomaterials}, volume={11}, number={1}, pages={165}, @@ -78,7 +78,7 @@ Neighbor list info ... pair build: half/bin/atomonly/newton stencil: half/bin/3d bin: standard - (2) compute pressure/cartesian, occasional, copy from (1) + (2) compute stress/cartesian, occasional, copy from (1) attributes: half, newton on pair build: copy stencil: none @@ -106,20 +106,20 @@ Step Temp E_pair E_mol TotEng Press c_p1[50][3] c_p1[50][4] c_p1[50][5] c_p1[50] 900 0.67608249 -5.711593 0 -4.6977107 -0.28650991 0.41295263 0.58244529 0.51061419 1.0812494 0.85110914 -0.52125789 950 0.68080988 -5.6043546 0 -4.5833829 -0.29765481 0.50435084 0.49611677 0.5263358 -1.1084255 -0.87093225 -1.4488231 1000 0.68792271 -5.5015077 0 -4.4698694 -0.27955533 0.63890467 0.66446292 0.51353613 -0.39754859 -0.7422202 -0.84836654 -Loop time of 0.575049 on 4 procs for 1000 steps with 4200 atoms +Loop time of 0.67272 on 4 procs for 1000 steps with 4200 atoms -Performance: 751240.091 tau/day, 1738.982 timesteps/s -99.8% CPU use with 4 MPI tasks x no OpenMP threads +Performance: 642168.946 tau/day, 1486.502 timesteps/s +99.2% CPU use with 4 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- -Pair | 0.37292 | 0.38209 | 0.39205 | 1.1 | 66.44 -Neigh | 0.054607 | 0.054984 | 0.055671 | 0.2 | 9.56 -Comm | 0.036134 | 0.046597 | 0.055864 | 3.3 | 8.10 -Output | 0.042435 | 0.043507 | 0.043865 | 0.3 | 7.57 -Modify | 0.045591 | 0.046196 | 0.04751 | 0.4 | 8.03 -Other | | 0.001678 | | | 0.29 +Pair | 0.42649 | 0.43416 | 0.44515 | 1.2 | 64.54 +Neigh | 0.063766 | 0.064411 | 0.065468 | 0.3 | 9.57 +Comm | 0.053491 | 0.065409 | 0.07366 | 3.2 | 9.72 +Output | 0.050856 | 0.052036 | 0.052435 | 0.3 | 7.74 +Modify | 0.054128 | 0.054608 | 0.055873 | 0.3 | 8.12 +Other | | 0.002091 | | | 0.31 Nlocal: 1050 ave 1071 max 1026 min Histogram: 1 0 0 0 0 2 0 0 0 1 diff --git a/examples/PACKAGES/pressure/log.6Mar2022.sphere.g++.1 b/examples/PACKAGES/stressprofile/log.6Mar2022.sphere.g++.1 similarity index 88% rename from examples/PACKAGES/pressure/log.6Mar2022.sphere.g++.1 rename to examples/PACKAGES/stressprofile/log.6Mar2022.sphere.g++.1 index 636a90b1fa..7c93a95c97 100644 --- a/examples/PACKAGES/pressure/log.6Mar2022.sphere.g++.1 +++ b/examples/PACKAGES/stressprofile/log.6Mar2022.sphere.g++.1 @@ -1,5 +1,5 @@ LAMMPS (17 Feb 2022) -# compute pressure/spherical for a spherical droplet +# compute stress/spherical for a spherical droplet units lj atom_style atomic @@ -36,8 +36,8 @@ fix 1 all nvt temp 0.65 0.65 0.2 #dump_modify 3 pad 3 fix 2 all recenter 0 0 0 units lattice -compute p all pressure/spherical 0 0 0 0.25 15 -Adjusting bin width for compute pressure/spherical from 0.250000 to 0.245902 +compute p all stress/spherical 0 0 0 0.25 15 +Adjusting bin width for compute stress/spherical from 0.250000 to 0.245902 fix 3 all ave/time 100 1 100 c_p[*] file sphere.out mode vector thermo 50 @@ -49,7 +49,7 @@ CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE Your simulation uses code contributions which should be cited: -- compute pressure/spherical: +- compute stress/spherical: @article{galteland2022defining, title={Defining the pressures of a fluid in a nanoporous, heterogeneous medium}, @@ -73,7 +73,7 @@ Neighbor list info ... pair build: half/bin/atomonly/newton stencil: half/bin/3d bin: standard - (2) compute pressure/spherical, occasional, copy from (1) + (2) compute stress/spherical, occasional, copy from (1) attributes: half, newton on pair build: copy stencil: none @@ -101,20 +101,20 @@ Step Temp E_pair E_mol TotEng Press c_p[15][3] c_p[15][4] c_p[15][5] c_p[15][6] 900 0.65308258 -5.0187376 0 -4.0395752 0.016798783 0.50392257 0.49473611 0.46727165 -0.096394732 -1.3622008 -1.0134429 950 0.65225966 -4.9974305 0 -4.0195019 0.0195366 0.47764992 0.56974826 0.58927977 0.93251392 -0.29722045 0.17614353 1000 0.6407875 -4.9770134 0 -4.0162849 0.0064419231 0.87635667 0.51303644 0.45437033 0.14319333 0.10005421 0.29188404 -Loop time of 1.33554 on 1 procs for 1000 steps with 2123 atoms +Loop time of 1.69288 on 1 procs for 1000 steps with 2123 atoms -Performance: 323464.483 tau/day, 748.760 timesteps/s -99.8% CPU use with 1 MPI tasks x no OpenMP threads +Performance: 255186.474 tau/day, 590.709 timesteps/s +99.3% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- -Pair | 0.57217 | 0.57217 | 0.57217 | 0.0 | 42.84 -Neigh | 0.084723 | 0.084723 | 0.084723 | 0.0 | 6.34 -Comm | 0.0010257 | 0.0010257 | 0.0010257 | 0.0 | 0.08 -Output | 0.42685 | 0.42685 | 0.42685 | 0.0 | 31.96 -Modify | 0.24946 | 0.24946 | 0.24946 | 0.0 | 18.68 -Other | | 0.001311 | | | 0.10 +Pair | 0.71479 | 0.71479 | 0.71479 | 0.0 | 42.22 +Neigh | 0.10962 | 0.10962 | 0.10962 | 0.0 | 6.48 +Comm | 0.0014258 | 0.0014258 | 0.0014258 | 0.0 | 0.08 +Output | 0.53333 | 0.53333 | 0.53333 | 0.0 | 31.50 +Modify | 0.3319 | 0.3319 | 0.3319 | 0.0 | 19.61 +Other | | 0.001817 | | | 0.11 Nlocal: 2123 ave 2123 max 2123 min Histogram: 1 0 0 0 0 0 0 0 0 0 diff --git a/examples/PACKAGES/pressure/log.6Mar2022.sphere.g++.4 b/examples/PACKAGES/stressprofile/log.6Mar2022.sphere.g++.4 similarity index 88% rename from examples/PACKAGES/pressure/log.6Mar2022.sphere.g++.4 rename to examples/PACKAGES/stressprofile/log.6Mar2022.sphere.g++.4 index 33ee78ba4c..3a0e5a5e63 100644 --- a/examples/PACKAGES/pressure/log.6Mar2022.sphere.g++.4 +++ b/examples/PACKAGES/stressprofile/log.6Mar2022.sphere.g++.4 @@ -1,5 +1,5 @@ LAMMPS (17 Feb 2022) -# compute pressure/spherical for a spherical droplet +# compute stress/spherical for a spherical droplet units lj atom_style atomic @@ -36,8 +36,8 @@ fix 1 all nvt temp 0.65 0.65 0.2 #dump_modify 3 pad 3 fix 2 all recenter 0 0 0 units lattice -compute p all pressure/spherical 0 0 0 0.25 15 -Adjusting bin width for compute pressure/spherical from 0.250000 to 0.245902 +compute p all stress/spherical 0 0 0 0.25 15 +Adjusting bin width for compute stress/spherical from 0.250000 to 0.245902 fix 3 all ave/time 100 1 100 c_p[*] file sphere.out mode vector thermo 50 @@ -49,7 +49,7 @@ CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE Your simulation uses code contributions which should be cited: -- compute pressure/spherical: +- compute stress/spherical: @article{galteland2022defining, title={Defining the pressures of a fluid in a nanoporous, heterogeneous medium}, @@ -73,7 +73,7 @@ Neighbor list info ... pair build: half/bin/atomonly/newton stencil: half/bin/3d bin: standard - (2) compute pressure/spherical, occasional, copy from (1) + (2) compute stress/spherical, occasional, copy from (1) attributes: half, newton on pair build: copy stencil: none @@ -101,20 +101,20 @@ Step Temp E_pair E_mol TotEng Press c_p[15][3] c_p[15][4] c_p[15][5] c_p[15][6] 900 0.65308258 -5.0187376 0 -4.0395752 0.016798783 0.50392257 0.49473611 0.46727165 -0.093317056 -1.3498298 -0.99991957 950 0.65225966 -4.9974305 0 -4.0195019 0.0195366 0.47764992 0.56974826 0.58927977 0.93251392 -0.29722045 0.17614353 1000 0.6407875 -4.9770134 0 -4.0162849 0.006441923 0.87635667 0.51303643 0.45437033 0.19199806 0.09464003 0.42241535 -Loop time of 0.445005 on 4 procs for 1000 steps with 2123 atoms +Loop time of 0.482332 on 4 procs for 1000 steps with 2123 atoms -Performance: 970776.406 tau/day, 2247.168 timesteps/s -99.8% CPU use with 4 MPI tasks x no OpenMP threads +Performance: 895649.023 tau/day, 2073.262 timesteps/s +99.5% CPU use with 4 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- -Pair | 0.14588 | 0.16497 | 0.18451 | 4.0 | 37.07 -Neigh | 0.021027 | 0.023815 | 0.026465 | 1.6 | 5.35 -Comm | 0.01933 | 0.042225 | 0.064711 | 9.3 | 9.49 -Output | 0.133 | 0.13376 | 0.13402 | 0.1 | 30.06 -Modify | 0.07858 | 0.079474 | 0.080939 | 0.3 | 17.86 -Other | | 0.000762 | | | 0.17 +Pair | 0.16099 | 0.1807 | 0.19799 | 3.5 | 37.46 +Neigh | 0.024387 | 0.027158 | 0.030308 | 1.6 | 5.63 +Comm | 0.022206 | 0.043381 | 0.066483 | 8.5 | 8.99 +Output | 0.14055 | 0.14125 | 0.14149 | 0.1 | 29.29 +Modify | 0.087967 | 0.088908 | 0.090377 | 0.3 | 18.43 +Other | | 0.0009305 | | | 0.19 Nlocal: 530.75 ave 542 max 513 min Histogram: 1 0 0 0 1 0 0 0 0 2 diff --git a/src/.gitignore b/src/.gitignore index 4b924f6a99..8b60afb189 100644 --- a/src/.gitignore +++ b/src/.gitignore @@ -489,14 +489,8 @@ /compute_plasticity_atom.h /compute_pressure_bocs.cpp /compute_pressure_bocs.h -/compute_pressure_cartesian.cpp -/compute_pressure_cartesian.h -/compute_pressure_cylinder.cpp -/compute_pressure_cylinder.h /compute_pressure_grem.cpp /compute_pressure_grem.h -/compute_pressure_spherical.cpp -/compute_pressure_spherical.h /compute_ptm_atom.cpp /compute_ptm_atom.h /compute_rigid_local.cpp @@ -505,10 +499,16 @@ /compute_smd_triangle_vertices.h /compute_spec_atom.cpp /compute_spec_atom.h +/compute_stress_cartesian.cpp +/compute_stress_cartesian.h +/compute_stress_cylinder.cpp +/compute_stress_cylinder.h /compute_stress_mop.cpp /compute_stress_mop.h /compute_stress_mop_profile.cpp /compute_stress_mop_profile.h +/compute_stress_spherical.cpp +/compute_stress_spherical.h /compute_stress_tally.cpp /compute_stress_tally.h /compute_temp_asphere.cpp diff --git a/src/EXTRA-COMPUTE/compute_pressure_cartesian.cpp b/src/EXTRA-COMPUTE/compute_stress_cartesian.cpp similarity index 91% rename from src/EXTRA-COMPUTE/compute_pressure_cartesian.cpp rename to src/EXTRA-COMPUTE/compute_stress_cartesian.cpp index 6bd9937114..476f89da1a 100644 --- a/src/EXTRA-COMPUTE/compute_pressure_cartesian.cpp +++ b/src/EXTRA-COMPUTE/compute_stress_cartesian.cpp @@ -11,7 +11,7 @@ See the README file in the top-level LAMMPS dir1ectory. ------------------------------------------------------------------------- */ -#include "compute_pressure_cartesian.h" +#include "compute_stress_cartesian.h" #include "atom.h" #include "citeme.h" @@ -37,8 +37,8 @@ using namespace LAMMPS_NS; olav.galteland@ntnu.no ------------------------------------------------------------------------------------*/ -static const char cite_compute_pressure_cartesian[] = - "compute pressure/cartesian:\n\n" +static const char cite_compute_stress_cartesian[] = + "compute stress/cartesian:\n\n" "@article{galteland2021nanothermodynamic,\n" "title={Nanothermodynamic description and molecular simulation of a single-phase fluid in a " "slit pore},\n" @@ -54,13 +54,13 @@ static const char cite_compute_pressure_cartesian[] = /*+++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++ +++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++ */ -ComputePressureCartesian::ComputePressureCartesian(LAMMPS *lmp, int narg, char **arg) : +ComputeStressCartesian::ComputeStressCartesian(LAMMPS *lmp, int narg, char **arg) : Compute(lmp, narg, arg), dens(NULL), pkxx(NULL), pkyy(NULL), pkzz(NULL), pcxx(NULL), pcyy(NULL), pczz(NULL), tdens(NULL), tpkxx(NULL), tpkyy(NULL), tpkzz(NULL), tpcxx(NULL), tpcyy(NULL), tpczz(NULL) { - if (lmp->citeme) lmp->citeme->add(cite_compute_pressure_cartesian); + if (lmp->citeme) lmp->citeme->add(cite_compute_stress_cartesian); // narg == 5 for one-dimensional and narg == 7 for two-dimensional if (narg == 5) @@ -68,7 +68,7 @@ ComputePressureCartesian::ComputePressureCartesian(LAMMPS *lmp, int narg, char * else if (narg == 7) dims = 2; else - error->all(FLERR, "Illegal compute pressure/cartesian command. Illegal number of arguments."); + error->all(FLERR, "Illegal compute stress/cartesian command. Illegal number of arguments."); if (strcmp(arg[3], "x") == 0) dir1 = 0; @@ -77,7 +77,7 @@ ComputePressureCartesian::ComputePressureCartesian(LAMMPS *lmp, int narg, char * else if (strcmp(arg[3], "z") == 0) dir1 = 2; else - error->all(FLERR, "Illegal compute pressure/cartesian command."); + error->all(FLERR, "Illegal compute stress/cartesian command."); dir2 = 0; bin_width1 = utils::numeric(FLERR, arg[4], false, lmp); @@ -92,9 +92,9 @@ ComputePressureCartesian::ComputePressureCartesian(LAMMPS *lmp, int narg, char * bin_width1 = invV; if (bin_width1 <= 0.0) - error->all(FLERR, "Illegal compute pressure/cartesian command. Bin width must be > 0"); + error->all(FLERR, "Illegal compute stress/cartesian command. Bin width must be > 0"); else if (bin_width1 > domain->boxhi[dir1] - domain->boxlo[dir1]) - error->all(FLERR, "Illegal compute pressure/cartesian command. Bin width larger than box."); + error->all(FLERR, "Illegal compute stress/cartesian command. Bin width larger than box."); if (dims == 2) { if (strcmp(arg[5], "x") == 0) @@ -104,7 +104,7 @@ ComputePressureCartesian::ComputePressureCartesian(LAMMPS *lmp, int narg, char * else if (strcmp(arg[5], "z") == 0) dir2 = 2; else - error->all(FLERR, "Illegal compute pressure/cartesian command."); + error->all(FLERR, "Illegal compute stress/cartesian command."); bin_width2 = utils::numeric(FLERR, arg[6], false, lmp); nbins2 = (int) ((domain->boxhi[dir2] - domain->boxlo[dir2]) / bin_width2); @@ -117,9 +117,9 @@ ComputePressureCartesian::ComputePressureCartesian(LAMMPS *lmp, int narg, char * invV *= bin_width2; if (bin_width2 <= 0.0) - error->all(FLERR, "Illegal compute pressure/cartesian command. Bin width must be > 0"); + error->all(FLERR, "Illegal compute stress/cartesian command. Bin width must be > 0"); else if (bin_width2 > domain->boxhi[dir2] - domain->boxlo[dir2]) - error->all(FLERR, "Illegal compute pressure/cartesian command. Bin width larger than box"); + error->all(FLERR, "Illegal compute stress/cartesian command. Bin width larger than box"); } for (int i = 0; i < 3; i++) @@ -147,12 +147,12 @@ ComputePressureCartesian::ComputePressureCartesian(LAMMPS *lmp, int narg, char * memory->create(tpcxx, nbins1 * nbins2, "tpcxx"); memory->create(tpcyy, nbins1 * nbins2, "tpcyy"); memory->create(tpczz, nbins1 * nbins2, "tpczz"); - memory->create(array, size_array_rows, size_array_cols, "pressure:cartesian:output"); + memory->create(array, size_array_rows, size_array_cols, "stress:cartesian:output"); } /* ---------------------------------------------------------------------- */ -ComputePressureCartesian::~ComputePressureCartesian() +ComputeStressCartesian::~ComputeStressCartesian() { memory->destroy(dens); memory->destroy(pkxx); @@ -173,12 +173,12 @@ ComputePressureCartesian::~ComputePressureCartesian() /* ---------------------------------------------------------------------- */ -void ComputePressureCartesian::init() +void ComputeStressCartesian::init() { if (force->pair == NULL) - error->all(FLERR, "No pair style is defined for compute pressure/cartesian"); + error->all(FLERR, "No pair style is defined for compute stress/cartesian"); if (force->pair->single_enable == 0) - error->all(FLERR, "Pair style does not support compute pressure/cartesian"); + error->all(FLERR, "Pair style does not support compute stress/cartesian"); // need an occasional half neighbor list. int irequest = neighbor->request(this, instance_me); @@ -189,7 +189,7 @@ void ComputePressureCartesian::init() /* ---------------------------------------------------------------------- */ -void ComputePressureCartesian::init_list(int /* id */, NeighList *ptr) +void ComputeStressCartesian::init_list(int /* id */, NeighList *ptr) { list = ptr; } @@ -203,7 +203,7 @@ void ComputePressureCartesian::init_list(int /* id */, NeighList *ptr) if flag is set, compute requested info about pair ------------------------------------------------------------------------- */ -void ComputePressureCartesian::compute_array() +void ComputeStressCartesian::compute_array() { int i, j, ii, jj, inum, jnum, itype, jtype; int bin, bin1, bin2, bin3; @@ -358,7 +358,7 @@ void ComputePressureCartesian::compute_array() } } -void ComputePressureCartesian::compute_pressure_1d(double fpair, double xi, double xj, double delx, +void ComputeStressCartesian::compute_pressure_1d(double fpair, double xi, double xj, double delx, double dely, double delz) { int bin_s, bin_e, bin_step, bin, bin_limit; @@ -456,7 +456,7 @@ void ComputePressureCartesian::compute_pressure_1d(double fpair, double xi, doub } } -void ComputePressureCartesian::compute_pressure_2d(double fpair, double xi, double yi, double xj, +void ComputeStressCartesian::compute_pressure_2d(double fpair, double xi, double yi, double xj, double yj, double delx, double dely, double delz) { int bin1, bin2, next_bin1, next_bin2; @@ -531,7 +531,7 @@ void ComputePressureCartesian::compute_pressure_2d(double fpair, double xi, doub memory usage of data ------------------------------------------------------------------------- */ -double ComputePressureCartesian::memory_usage() +double ComputeStressCartesian::memory_usage() { return (14.0 + dims + 7) * (double) (nbins1 * nbins2) * sizeof(double); } diff --git a/src/EXTRA-COMPUTE/compute_pressure_cartesian.h b/src/EXTRA-COMPUTE/compute_stress_cartesian.h similarity index 79% rename from src/EXTRA-COMPUTE/compute_pressure_cartesian.h rename to src/EXTRA-COMPUTE/compute_stress_cartesian.h index eaef900239..aa44e82269 100644 --- a/src/EXTRA-COMPUTE/compute_pressure_cartesian.h +++ b/src/EXTRA-COMPUTE/compute_stress_cartesian.h @@ -13,21 +13,21 @@ #ifdef COMPUTE_CLASS // clang-format off -ComputeStyle(pressure/cartesian,ComputePressureCartesian); +ComputeStyle(stress/cartesian,ComputeStressCartesian); // clang-format on #else -#ifndef LMP_COMPUTE_PRESSURE_CARTESIAN_H -#define LMP_COMPUTE_PRESSURE_CARTESIAN_H +#ifndef LMP_COMPUTE_STRESS_CARTESIAN_H +#define LMP_COMPUTE_STRESS_CARTESIAN_H #include "compute.h" namespace LAMMPS_NS { -class ComputePressureCartesian : public Compute { +class ComputeStressCartesian : public Compute { public: - ComputePressureCartesian(class LAMMPS *, int, char **); - ~ComputePressureCartesian() override; + ComputeStressCartesian(class LAMMPS *, int, char **); + ~ComputeStressCartesian() override; void init() override; void init_list(int, class NeighList *) override; void compute_array() override; @@ -58,13 +58,13 @@ Self-explanatory. Check the input script syntax and compare to the documentation for the command. You can use -echo screen as a command-line option when running LAMMPS to see the offending line. -E: No pair style is defined for compute pressure/cartesian +E: No pair style is defined for compute stress/cartesian Self-explanatory. -E: Pair style does not support compute pressure/cartesian +E: Pair style does not support compute stress/cartesian The pair style does not have a single() function, so it can -not be invoked by compute pressure/cartesian. +not be invoked by compute stress/cartesian. */ diff --git a/src/EXTRA-COMPUTE/compute_pressure_cylinder.cpp b/src/EXTRA-COMPUTE/compute_stress_cylinder.cpp similarity index 93% rename from src/EXTRA-COMPUTE/compute_pressure_cylinder.cpp rename to src/EXTRA-COMPUTE/compute_stress_cylinder.cpp index d62f4d1fdf..45cf8b54cd 100644 --- a/src/EXTRA-COMPUTE/compute_pressure_cylinder.cpp +++ b/src/EXTRA-COMPUTE/compute_stress_cylinder.cpp @@ -11,7 +11,7 @@ See the README file in the top-level LAMMPS directory. ------------------------------------------------------------------------- */ -#include "compute_pressure_cylinder.h" +#include "compute_stress_cylinder.h" #include "atom.h" #include "citeme.h" @@ -43,8 +43,8 @@ using MathSpecial::square; olav.galteland@ntnu.no ------------------------------------------------------------------------------------*/ -static const char cite_compute_pressure_cylinder[] = - "compute pressure/cylinder:\n\n" +static const char cite_compute_stress_cylinder[] = + "compute stress/cylinder:\n\n" "@Article{Addington,\n" " author = {C. K. Addington, Y. Long, K. E. Gubbins},\n" " title = {The pressure in interfaces having cylindrical geometry},\n" @@ -55,19 +55,19 @@ static const char cite_compute_pressure_cylinder[] = "}\n\n"; /*+++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++ - Calculate the configurational components of the pressure tensor in + Calculate the configurational components of the stress tensor in cylindrical geometry, according to the formulation of Addington et al. (2018) +++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++ */ -ComputePressureCyl::ComputePressureCyl(LAMMPS *lmp, int narg, char **arg) : +ComputeStressCyl::ComputeStressCyl(LAMMPS *lmp, int narg, char **arg) : Compute(lmp, narg, arg), Pvr_temp(nullptr), Pvr_all(nullptr), Pvz_temp(nullptr), Pvz_all(nullptr), Pvphi_temp(nullptr), Pvphi_all(nullptr), R(nullptr), Rinv(nullptr), R2(nullptr), PrAinv(nullptr), PzAinv(nullptr), R2kin(nullptr), density_temp(nullptr), invVbin(nullptr), density_all(nullptr), tangent(nullptr), ephi_x(nullptr), ephi_y(nullptr), binz(nullptr) { - if (lmp->citeme) lmp->citeme->add(cite_compute_pressure_cylinder); - if ((narg != 7) && (narg != 9)) error->all(FLERR, "Illegal compute pressure/cylinder command"); + if (lmp->citeme) lmp->citeme->add(cite_compute_stress_cylinder); + if ((narg != 7) && (narg != 9)) error->all(FLERR, "Illegal compute stress/cylinder command"); zlo = utils::numeric(FLERR, arg[3], false, lmp); zhi = utils::numeric(FLERR, arg[4], false, lmp); @@ -79,19 +79,19 @@ ComputePressureCyl::ComputePressureCyl(LAMMPS *lmp, int narg, char **arg) : int iarg = 7; if (narg > iarg) { if (strcmp("ke", arg[iarg]) == 0) { - if (iarg + 2 > narg) error->all(FLERR, "Invalid compute pressure/cylinder command"); + if (iarg + 2 > narg) error->all(FLERR, "Invalid compute stress/cylinder command"); kinetic_flag = utils::logical(FLERR, arg[iarg + 1], false, lmp); iarg += 2; } else - error->all(FLERR, "Unknown compute pressure/cylinder command"); + error->all(FLERR, "Unknown compute stress/cylinder command"); } if ((bin_width <= 0.0) || (bin_width > Rmax)) - error->all(FLERR, "Illegal compute pressure/cylinder command"); + error->all(FLERR, "Illegal compute stress/cylinder command"); if ((zhi < zlo) || ((zhi - zlo) < bin_width)) - error->all(FLERR, "Illegal compute pressure/cylinder command"); + error->all(FLERR, "Illegal compute stress/cylinder command"); if ((zhi > domain->boxhi[2]) || (zlo < domain->boxlo[2])) - error->all(FLERR, "Illegal compute pressure/cylinder command"); + error->all(FLERR, "Illegal compute stress/cylinder command"); nbins = (int) (Rmax / bin_width); nzbins = (int) ((zhi - zlo) / bin_width); @@ -100,7 +100,7 @@ ComputePressureCyl::ComputePressureCyl(LAMMPS *lmp, int narg, char **arg) : // memory on a 32-bit environment. so we use this as an upper limit. if ((nbins < 1) || (nzbins < 1) || (nbins > 2 << 22) || (nzbins > 2 << 22)) - error->all(FLERR, "Illegal compute pressure/cylinder command"); + error->all(FLERR, "Illegal compute stress/cylinder command"); array_flag = 1; vector_flag = 0; @@ -147,7 +147,7 @@ ComputePressureCyl::ComputePressureCyl(LAMMPS *lmp, int narg, char **arg) : /* ---------------------------------------------------------------------- */ -ComputePressureCyl::~ComputePressureCyl() +ComputeStressCyl::~ComputeStressCyl() { memory->destroy(array); if (kinetic_flag == 1) { @@ -181,12 +181,12 @@ ComputePressureCyl::~ComputePressureCyl() /* ---------------------------------------------------------------------- */ -void ComputePressureCyl::init() +void ComputeStressCyl::init() { if (force->pair == nullptr) - error->all(FLERR, "No pair style is defined for compute pressure/cylinder"); + error->all(FLERR, "No pair style is defined for compute stress/cylinder"); if (force->pair->single_enable == 0) - error->all(FLERR, "Pair style does not support compute pressure/cylinder"); + error->all(FLERR, "Pair style does not support compute stress/cylinder"); double phi; for (int iphi = 0; iphi < nphi; iphi++) { @@ -224,7 +224,7 @@ void ComputePressureCyl::init() /* ---------------------------------------------------------------------- */ -void ComputePressureCyl::init_list(int /* id */, NeighList *ptr) +void ComputeStressCyl::init_list(int /* id */, NeighList *ptr) { list = ptr; } @@ -238,7 +238,7 @@ void ComputePressureCyl::init_list(int /* id */, NeighList *ptr) if flag is set, compute requested info about pair ------------------------------------------------------------------------- */ -void ComputePressureCyl::compute_array() +void ComputeStressCyl::compute_array() { invoked_array = update->ntimestep; @@ -556,7 +556,7 @@ void ComputePressureCyl::compute_array() /* ---------------------------------------------------------------------- memory usage of data ------------------------------------------------------------------------- */ -double ComputePressureCyl::memory_usage() +double ComputeStressCyl::memory_usage() { double bytes = (3.0 * (double) nphi + 16.0 * (double) nbins + (5.0 + 3.0 * kinetic_flag) * (double) nbins) * diff --git a/src/EXTRA-COMPUTE/compute_pressure_cylinder.h b/src/EXTRA-COMPUTE/compute_stress_cylinder.h similarity index 80% rename from src/EXTRA-COMPUTE/compute_pressure_cylinder.h rename to src/EXTRA-COMPUTE/compute_stress_cylinder.h index 48f04b0c34..04f1da943e 100644 --- a/src/EXTRA-COMPUTE/compute_pressure_cylinder.h +++ b/src/EXTRA-COMPUTE/compute_stress_cylinder.h @@ -13,21 +13,21 @@ #ifdef COMPUTE_CLASS // clang-format off -ComputeStyle(pressure/cylinder,ComputePressureCyl); +ComputeStyle(stress/cylinder,ComputeStressCyl); // clang-format on #else -#ifndef LMP_COMPUTE_PRESSURE_CYLINDER_H -#define LMP_COMPUTE_PRESSURE_CYLINDER_H +#ifndef LMP_COMPUTE_STRESS_CYLINDER_H +#define LMP_COMPUTE_STRESS_CYLINDER_H #include "compute.h" namespace LAMMPS_NS { -class ComputePressureCyl : public Compute { +class ComputeStressCyl : public Compute { public: - ComputePressureCyl(class LAMMPS *, int, char **); - ~ComputePressureCyl() override; + ComputeStressCyl(class LAMMPS *, int, char **); + ~ComputeStressCyl() override; void init() override; void init_list(int, class NeighList *) override; void compute_array() override; @@ -62,13 +62,13 @@ Self-explanatory. Check the input script syntax and compare to the documentation for the command. You can use -echo screen as a command-line option when running LAMMPS to see the offending line. -E: No pair style is defined for compute pressure/cylinder +E: No pair style is defined for compute stress/cylinder Self-explanatory. -E: Pair style does not support compute pressure/cylinder +E: Pair style does not support compute stress/cylinder The pair style does not have a single() function, so it can -not be invoked by compute pressure/cylinder. +not be invoked by compute stress/cylinder. */ diff --git a/src/EXTRA-COMPUTE/compute_pressure_spherical.cpp b/src/EXTRA-COMPUTE/compute_stress_spherical.cpp similarity index 86% rename from src/EXTRA-COMPUTE/compute_pressure_spherical.cpp rename to src/EXTRA-COMPUTE/compute_stress_spherical.cpp index ef1e0e96ae..4f4570048f 100644 --- a/src/EXTRA-COMPUTE/compute_pressure_spherical.cpp +++ b/src/EXTRA-COMPUTE/compute_stress_spherical.cpp @@ -11,7 +11,7 @@ See the README file in the top-level LAMMPS dir1ectory. ------------------------------------------------------------------------- */ -#include "compute_pressure_spherical.h" +#include "compute_stress_spherical.h" #include "atom.h" #include "citeme.h" @@ -45,8 +45,8 @@ using MathSpecial::square; olav.galteland@ntnu.no ------------------------------------------------------------------------------------*/ -static const char cite_compute_pressure_sphere[] = - "compute pressure/spherical:\n\n" +static const char cite_compute_stress_sphere[] = + "compute stress/spherical:\n\n" "@article{galteland2022defining,\n" "title={Defining the pressures of a fluid in a nanoporous, heterogeneous medium},\n" "author={Galteland, Olav and Rauter, Michael T and Varughese, Kevin K and Bedeaux, Dick and " @@ -58,15 +58,15 @@ static const char cite_compute_pressure_sphere[] = /*+++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++ +++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++ */ -ComputePressureSpherical::ComputePressureSpherical(LAMMPS *lmp, int narg, char **arg) : +ComputeStressSpherical::ComputeStressSpherical(LAMMPS *lmp, int narg, char **arg) : Compute(lmp, narg, arg), dens(nullptr), pkrr(nullptr), pktt(nullptr), pkpp(nullptr), pcrr(nullptr), pctt(nullptr), pcpp(nullptr), tdens(nullptr), tpkrr(nullptr), tpktt(nullptr), tpkpp(nullptr), tpcrr(nullptr), tpctt(nullptr), tpcpp(nullptr) { - if (lmp->citeme) lmp->citeme->add(cite_compute_pressure_sphere); + if (lmp->citeme) lmp->citeme->add(cite_compute_stress_sphere); if (narg != 8) - error->all(FLERR, "Illegal compute pressure/spherical command. Illegal number of arguments."); + error->all(FLERR, "Illegal compute stress/spherical command. Illegal number of arguments."); x0 = utils::numeric(FLERR, arg[3], false, lmp); y0 = utils::numeric(FLERR, arg[4], false, lmp); @@ -81,7 +81,7 @@ ComputePressureSpherical::ComputePressureSpherical(LAMMPS *lmp, int narg, char * bin_width = tmp_width; if (bin_width <= 0.0) - error->all(FLERR, "Illegal compute pressure/spherical command. Bin width must be > 0"); + error->all(FLERR, "Illegal compute stress/spherical command. Bin width must be > 0"); array_flag = 1; vector_flag = 0; @@ -89,27 +89,27 @@ ComputePressureSpherical::ComputePressureSpherical(LAMMPS *lmp, int narg, char * size_array_cols = 8; // r, dens, pkrr, pktt, pkpp, pcrr, pctt, pcpp size_array_rows = nbins; - memory->create(invV, nbins, "compute/pressure/spherical:invV"); - memory->create(dens, nbins, "compute/pressure/spherical:dens"); - memory->create(pkrr, nbins, "compute/pressure/spherical:pkrr"); - memory->create(pktt, nbins, "compute/pressure/spherical:pktt"); - memory->create(pkpp, nbins, "compute/pressure/spherical:pkpp"); - memory->create(pcrr, nbins, "compute/pressure/spherical:pcrr"); - memory->create(pctt, nbins, "compute/pressure/spherical:pctt"); - memory->create(pcpp, nbins, "compute/pressure/spherical:pcpp"); - memory->create(tdens, nbins, "compute/pressure/spherical:tdens"); - memory->create(tpkrr, nbins, "compute/pressure/spherical:tpkrr"); - memory->create(tpktt, nbins, "compute/pressure/spherical:tpktt"); - memory->create(tpkpp, nbins, "compute/pressure/spherical:tpkpp"); - memory->create(tpcrr, nbins, "compute/pressure/spherical:tpcrr"); - memory->create(tpctt, nbins, "compute/pressure/spherical:tpctt"); - memory->create(tpcpp, nbins, "compute/pressure/spherical:tpcpp"); - memory->create(array, size_array_rows, size_array_cols, "compute/pressure/spherical:array"); + memory->create(invV, nbins, "compute/stress/spherical:invV"); + memory->create(dens, nbins, "compute/stress/spherical:dens"); + memory->create(pkrr, nbins, "compute/stress/spherical:pkrr"); + memory->create(pktt, nbins, "compute/stress/spherical:pktt"); + memory->create(pkpp, nbins, "compute/stress/spherical:pkpp"); + memory->create(pcrr, nbins, "compute/stress/spherical:pcrr"); + memory->create(pctt, nbins, "compute/stress/spherical:pctt"); + memory->create(pcpp, nbins, "compute/stress/spherical:pcpp"); + memory->create(tdens, nbins, "compute/stress/spherical:tdens"); + memory->create(tpkrr, nbins, "compute/stress/spherical:tpkrr"); + memory->create(tpktt, nbins, "compute/stress/spherical:tpktt"); + memory->create(tpkpp, nbins, "compute/stress/spherical:tpkpp"); + memory->create(tpcrr, nbins, "compute/stress/spherical:tpcrr"); + memory->create(tpctt, nbins, "compute/stress/spherical:tpctt"); + memory->create(tpcpp, nbins, "compute/stress/spherical:tpcpp"); + memory->create(array, size_array_rows, size_array_cols, "compute/stress/spherical:array"); } /* ---------------------------------------------------------------------- */ -ComputePressureSpherical::~ComputePressureSpherical() +ComputeStressSpherical::~ComputeStressSpherical() { memory->destroy(invV); memory->destroy(dens); @@ -131,12 +131,12 @@ ComputePressureSpherical::~ComputePressureSpherical() /* ---------------------------------------------------------------------- */ -void ComputePressureSpherical::init() +void ComputeStressSpherical::init() { if (force->pair == nullptr) - error->all(FLERR, "No pair style is defined for compute pressure/spherical"); + error->all(FLERR, "No pair style is defined for compute stress/spherical"); if (force->pair->single_enable == 0) - error->all(FLERR, "Pair style does not support compute pressure/spherical"); + error->all(FLERR, "Pair style does not support compute stress/spherical"); // Inverse volume of each spherical shell (bin) for (int bin = 0; bin < nbins; bin++) @@ -150,7 +150,7 @@ void ComputePressureSpherical::init() /* ---------------------------------------------------------------------- */ -void ComputePressureSpherical::init_list(int /* id */, NeighList *ptr) +void ComputeStressSpherical::init_list(int /* id */, NeighList *ptr) { list = ptr; } @@ -164,7 +164,7 @@ void ComputePressureSpherical::init_list(int /* id */, NeighList *ptr) if flag is set, compute requested info about pair ------------------------------------------------------------------------- */ -void ComputePressureSpherical::compute_array() +void ComputeStressSpherical::compute_array() { invoked_array = update->ntimestep; @@ -416,7 +416,7 @@ void ComputePressureSpherical::compute_array() } } -double ComputePressureSpherical::memory_usage() +double ComputeStressSpherical::memory_usage() { return 15.0 * (double) (nbins + size_array_rows * size_array_cols) * sizeof(double); } diff --git a/src/EXTRA-COMPUTE/compute_pressure_spherical.h b/src/EXTRA-COMPUTE/compute_stress_spherical.h similarity index 77% rename from src/EXTRA-COMPUTE/compute_pressure_spherical.h rename to src/EXTRA-COMPUTE/compute_stress_spherical.h index 17de44a5a6..61a32e3ff2 100644 --- a/src/EXTRA-COMPUTE/compute_pressure_spherical.h +++ b/src/EXTRA-COMPUTE/compute_stress_spherical.h @@ -13,21 +13,21 @@ #ifdef COMPUTE_CLASS // clang-format off -ComputeStyle(pressure/spherical,ComputePressureSpherical); +ComputeStyle(stress/spherical,ComputeStressSpherical); // clang-format on #else -#ifndef LMP_COMPUTE_PRESSURE_SPHERICAL_H -#define LMP_COMPUTE_PRESSURE_SPHERICAL_H +#ifndef LMP_COMPUTE_STRESS_SPHERICAL_H +#define LMP_COMPUTE_STRESS_SPHERICAL_H #include "compute.h" namespace LAMMPS_NS { -class ComputePressureSpherical : public Compute { +class ComputeStressSpherical : public Compute { public: - ComputePressureSpherical(class LAMMPS *, int, char **); - ~ComputePressureSpherical() override; + ComputeStressSpherical(class LAMMPS *, int, char **); + ~ComputeStressSpherical() override; void init() override; void init_list(int, class NeighList *) override; void compute_array() override; @@ -56,13 +56,13 @@ Self-explanatory. Check the input script syntax and compare to the documentation for the command. You can use -echo screen as a command-line option when running LAMMPS to see the offending line. -E: No pair style is defined for compute pressure/spherical +E: No pair style is defined for compute stress/spherical Self-explanatory. -E: Pair style does not support compute pressure/spherical +E: Pair style does not support compute stress/spherical The pair style does not have a single() function, so it can -not be invoked by compute pressure/spherical +not be invoked by compute stress/spherical */