diff --git a/doc/src/2001/basics.html b/doc/src/2001/basics.html index 343fd8d129..57405fd95d 100644 --- a/doc/src/2001/basics.html +++ b/doc/src/2001/basics.html @@ -63,7 +63,7 @@ In the src directory, there is one top-level Makefile and several low-level machine-specific files named Makefile.xxx where xxx = the machine name. If a low-level Makefile exists for your platform, you do not need to edit the top-level Makefile. However you should check the -system-specific section of the low-level Makefile to insure the +system-specific section of the low-level Makefile to ensure the various paths are correct for your environment. If a low-level Makefile does not exist for your platform, you will need to add a suitable target to the top-level Makefile. You will also need to diff --git a/doc/src/2001/input_commands.html b/doc/src/2001/input_commands.html index 62ef5a5120..54f4cb9bc8 100644 --- a/doc/src/2001/input_commands.html +++ b/doc/src/2001/input_commands.html @@ -1206,7 +1206,7 @@ this command is not typically needed if the "nonbond style" and " an exception to this is if a short cutoff is used initially, but a longer cutoff will be used for a subsequent run (in the same input script), in this case the "maximum cutoff" command should be - used to insure enough memory is allocated for the later run + used to ensure enough memory is allocated for the later run note that a restart file contains nonbond cutoffs (so it is not necessary to use a "nonbond style" command before "read restart"), but LAMMPS still needs to know what the maximum cutoff will be before the diff --git a/doc/src/Developer_grid.rst b/doc/src/Developer_grid.rst index 2b0838ab6c..8adf36d6f4 100644 --- a/doc/src/Developer_grid.rst +++ b/doc/src/Developer_grid.rst @@ -533,7 +533,7 @@ processor's ghost cells extend further than nearest neighbor processors. This can be checked by callers who have the option to change the -global grid size to insure more efficient nearest-neighbor-only +global grid size to ensure more efficient nearest-neighbor-only communication if they wish. In this case, they instantiate a grid of a given size (resolution), then invoke *setup_comm()* followed by *ghost_adjacent()*. If the ghost cells are not adjacent, they destroy @@ -753,7 +753,7 @@ their input script syntax, as described on the :doc:`Howto_grid * f_ID:gname:dname * f_ID:gname:dname[I] -Each grid a command instantiates has a unique *gname*, defined by the +Each grid command instantiates has a unique *gname*, defined by the command. Likewise each grid cell data structure (scalar or vector) associated with a grid has a unique *dname*, also defined by the command. @@ -784,8 +784,7 @@ The *get_grid_by_index()* method is called after the *get_grid_by_name()* method, using the grid index it returned as its argument. This method will return a pointer to the Grid2d or Grid3d class. The caller can use this to query grid attributes, such as the -global size of the grid. The :doc:`dump grid ` to insure each -its grid reference arguments are for grids of the same size. +global size of the grid, to ensure it is of the expected size. The *get_griddata_by_name()* method takes a grid index *igrid* and a data name as input. It returns two values. The *ncol* argument is diff --git a/doc/src/Errors_common.rst b/doc/src/Errors_common.rst index 11e517f513..7aca0f14fa 100644 --- a/doc/src/Errors_common.rst +++ b/doc/src/Errors_common.rst @@ -113,7 +113,7 @@ LAMMPS output, something is wrong with your simulation. If you suspect this is happening, it is a good idea to print out thermodynamic info frequently (e.g. every timestep) via the :doc:`thermo ` so you can monitor what is happening. -Visualizing the atom movement is also a good idea to insure your model +Visualizing the atom movement is also a good idea to ensure your model is behaving as you expect. In parallel, one way LAMMPS can hang is due to how different MPI diff --git a/doc/src/Errors_messages.rst b/doc/src/Errors_messages.rst index b157d53007..293cf6ab53 100644 --- a/doc/src/Errors_messages.rst +++ b/doc/src/Errors_messages.rst @@ -6092,7 +6092,7 @@ keyword to allow for additional bonds to be formed after a read_data, read_restart, or create_box command. *Next command must list all universe and uloop variables* - This is to insure they stay in sync. + This is to ensure they stay in sync. *No Kspace style defined for compute group/group* Self-explanatory. @@ -7231,7 +7231,7 @@ keyword to allow for additional bonds to be formed *Replacing a fix, but new style != old style* A fix ID can be used a second time, but only if the style matches the - previous fix. In this case it is assumed you with to reset a fix's + previous fix. In this case it is assumed you want to reset a fix's parameters. This error may mean you are mistakenly re-using a fix ID when you do not intend to. @@ -7337,7 +7337,7 @@ keyword to allow for additional bonds to be formed *Rigid body atoms %d %d missing on proc %d at step %ld* This means that an atom cannot find the atom that owns the rigid body it is part of, or vice versa. The solution is to use the communicate - cutoff command to insure ghost atoms are acquired from far enough away + cutoff command to ensure ghost atoms are acquired from far enough away to encompass the max distance printed when the fix rigid/small command was invoked. diff --git a/doc/src/Errors_warnings.rst b/doc/src/Errors_warnings.rst index 95f4aa773e..b0fa2e2173 100644 --- a/doc/src/Errors_warnings.rst +++ b/doc/src/Errors_warnings.rst @@ -351,7 +351,7 @@ This will most likely cause errors in kinetic fluctuations. Self-explanatory. *Kspace_modify slab param < 2.0 may cause unphysical behavior* - The kspace_modify slab parameter should be larger to insure periodic + The kspace_modify slab parameter should be larger to ensure periodic grids padded with empty space do not overlap. *Less insertions than requested* @@ -491,7 +491,7 @@ This will most likely cause errors in kinetic fluctuations. *Neighbor exclusions used with KSpace solver may give inconsistent Coulombic energies* This is because excluding specific pair interactions also excludes them from long-range interactions which may not be the desired effect. - The special_bonds command handles this consistently by insuring + The special_bonds command handles this consistently by ensuring excluded (or weighted) 1-2, 1-3, 1-4 interactions are treated consistently by both the short-range pair style and the long-range solver. This is not done for exclusions of charged atom pairs via the @@ -545,7 +545,7 @@ This will most likely cause errors in kinetic fluctuations. If there are other fixes that act immediately after the initial stage of time integration within a timestep (i.e. after atoms move), then the command that sets up the dynamic group should appear after those - fixes. This will insure that dynamic group assignments are made + fixes. This will ensure that dynamic group assignments are made after all atoms have moved. *One or more respa levels compute no forces* diff --git a/doc/src/Howto_2d.rst b/doc/src/Howto_2d.rst index 9cf76ac3b0..be223c076a 100644 --- a/doc/src/Howto_2d.rst +++ b/doc/src/Howto_2d.rst @@ -22,7 +22,7 @@ atom in the file, assign a z coordinate so it falls inside the z-boundaries of the box - e.g. 0.0. Use the :doc:`fix enforce2d ` command as the last -defined fix to insure that the z-components of velocities and forces +defined fix to ensure that the z-components of velocities and forces are zeroed out every timestep. The reason to make it the last fix is so that any forces induced by other fixes will be zeroed out. diff --git a/doc/src/Howto_coreshell.rst b/doc/src/Howto_coreshell.rst index bffee0ca01..56ea1100e6 100644 --- a/doc/src/Howto_coreshell.rst +++ b/doc/src/Howto_coreshell.rst @@ -111,7 +111,7 @@ Therefore it is typically desirable to decouple the relative motion of the core/shell pair, which is an imaginary degree of freedom, from the real physical system. To do that, the :doc:`compute temp/cs ` command can be used, in conjunction with any of the thermostat fixes, such as :doc:`fix nvt ` or :doc:`fix langevin `. This compute uses the center-of-mass velocity -of the core/shell pairs to calculate a temperature, and insures that +of the core/shell pairs to calculate a temperature, and ensures that velocity is what is rescaled for thermostatting purposes. This compute also works for a system with both core/shell pairs and non-polarized ions (ions without an attached satellite particle). The diff --git a/doc/src/Howto_spherical.rst b/doc/src/Howto_spherical.rst index aa17e6ce21..d86ea12b4b 100644 --- a/doc/src/Howto_spherical.rst +++ b/doc/src/Howto_spherical.rst @@ -93,7 +93,7 @@ Some of the pair styles used to compute pairwise interactions between finite-size particles also compute the correct interaction with point particles as well, e.g. the interaction between a point particle and a finite-size particle or between two point particles. If necessary, -:doc:`pair_style hybrid ` can be used to insure the correct +:doc:`pair_style hybrid ` can be used to ensure the correct interactions are computed for the appropriate style of interactions. Likewise, using groups to partition particles (ellipsoids versus spheres versus point particles) will allow you to use the appropriate diff --git a/doc/src/Python_launch.rst b/doc/src/Python_launch.rst index ded696ad8b..f9bd9c1c98 100644 --- a/doc/src/Python_launch.rst +++ b/doc/src/Python_launch.rst @@ -70,7 +70,7 @@ single processor outputs, mpi4py is not working correctly. Also note that once you import the mpi4py module, mpi4py initializes MPI for you, and you can use MPI calls directly in your Python script, as described in the mpi4py documentation. The last line of your Python -script should be ``MPI.finalize()``, to insure MPI is shut down +script should be ``MPI.finalize()``, to ensure MPI is shut down correctly. diff --git a/doc/src/Run_options.rst b/doc/src/Run_options.rst index 6270443dcf..79c363d009 100644 --- a/doc/src/Run_options.rst +++ b/doc/src/Run_options.rst @@ -362,10 +362,10 @@ Reorder the processors in the MPI communicator used to instantiate LAMMPS, in one of several ways. The original MPI communicator ranks all P processors from 0 to P-1. The mapping of these ranks to physical processors is done by MPI before LAMMPS begins. It may be -useful in some cases to alter the rank order. E.g. to insure that +useful in some cases to alter the rank order. E.g. to ensure that cores within each node are ranked in a desired order. Or when using the :doc:`run_style verlet/split ` command with 2 partitions -to insure that a specific Kspace processor (in the second partition) is +to ensure that a specific Kspace processor (in the second partition) is matched up with a specific set of processors in the first partition. See the :doc:`General tips ` page for more details. @@ -398,7 +398,7 @@ so that the processors in each partition will be 0 1 2 4 5 6 8 9 10 3 7 11 -See the "processors" command for how to insure processors from each +See the "processors" command for how to ensure processors from each partition could then be grouped optimally for quad-core nodes. If the keyword is *custom*, then a file that specifies a permutation diff --git a/doc/src/Run_output.rst b/doc/src/Run_output.rst index 28f66d6ae9..b1458f056d 100644 --- a/doc/src/Run_output.rst +++ b/doc/src/Run_output.rst @@ -122,7 +122,7 @@ potentially *dangerous* rebuilds. If atom movement triggered neighbor list rebuilding (see the :doc:`neigh_modify ` command), then dangerous reneighborings are those that were triggered on the first timestep atom movement was checked for. If this count is -non-zero you may wish to reduce the delay factor to insure no force +non-zero you may wish to reduce the delay factor to ensure no force interactions are missed by atoms moving beyond the neighbor skin distance before a rebuild takes place. diff --git a/doc/src/atom_style.rst b/doc/src/atom_style.rst index 9263d04fe8..96218e7b33 100644 --- a/doc/src/atom_style.rst +++ b/doc/src/atom_style.rst @@ -282,7 +282,7 @@ showing the use of the *template* atom style versus *molecular*. .. note:: When using the *template* style with a :doc:`molecule template - ` that contains multiple molecules, you should insure the + ` that contains multiple molecules, you should ensure the atom types, bond types, angle_types, etc in all the molecules are consistent. E.g. if one molecule represents H2O and another CO2, then you probably do not want each molecule file to define 2 atom diff --git a/doc/src/comm_modify.rst b/doc/src/comm_modify.rst index 1a551a7659..11bfe18ac5 100644 --- a/doc/src/comm_modify.rst +++ b/doc/src/comm_modify.rst @@ -148,7 +148,7 @@ In the last scenario, a :doc:`fix ` or :doc:`compute ` or :doc:`pairwise potential ` needs to calculate with ghost atoms beyond the normal pairwise cutoff for some computation it performs (e.g. locate neighbors of ghost atoms in a manybody pair -potential). Setting the ghost cutoff appropriately can insure it will +potential). Setting the ghost cutoff appropriately can ensure it will find the needed atoms. .. note:: diff --git a/doc/src/compute_adf.rst b/doc/src/compute_adf.rst index 6adc6cabf0..fc1ad1ae0a 100644 --- a/doc/src/compute_adf.rst +++ b/doc/src/compute_adf.rst @@ -75,7 +75,7 @@ neighbor atom in each requested ADF. If you request any outer cutoff *Router* > force cutoff, or if no pair style is defined, e.g. the :doc:`rerun ` command is being used to - post-process a dump file of snapshots you must insure ghost atom information + post-process a dump file of snapshots you must ensure ghost atom information out to the largest value of *Router* + *skin* is communicated, via the :doc:`comm_modify cutoff ` command, else the ADF computation cannot be performed, and LAMMPS will give an error message. The *skin* value diff --git a/doc/src/compute_cna_atom.rst b/doc/src/compute_cna_atom.rst index 144a09d467..925159951c 100644 --- a/doc/src/compute_cna_atom.rst +++ b/doc/src/compute_cna_atom.rst @@ -43,7 +43,7 @@ compute group. Note that normally a CNA calculation should only be performed on mono-component systems. The CNA calculation can be sensitive to the specified cutoff value. -You should insure the appropriate nearest neighbors of an atom are +You should ensure the appropriate nearest neighbors of an atom are found within the cutoff distance for the presumed crystal structure (e.g., 12 nearest neighbor for perfect FCC and HCP crystals, 14 nearest neighbors for perfect BCC crystals). These formulas can be used to diff --git a/doc/src/compute_modify.rst b/doc/src/compute_modify.rst index 7cb5d36d18..2c5f7d0e8e 100644 --- a/doc/src/compute_modify.rst +++ b/doc/src/compute_modify.rst @@ -58,7 +58,7 @@ are adding atoms or molecules to the system (see the :doc:`fix pour `, :doc:`fix deposit `, and :doc:`fix gcmc ` commands) or expect atoms or molecules to be lost (e.g. due to exiting the simulation box or via :doc:`fix evaporate -`), then this option should be used to insure the +`), then this option should be used to ensure the temperature is correctly normalized. .. note:: diff --git a/doc/src/compute_msd_chunk.rst b/doc/src/compute_msd_chunk.rst index 584453d76b..db6e1e6fc2 100644 --- a/doc/src/compute_msd_chunk.rst +++ b/doc/src/compute_msd_chunk.rst @@ -74,7 +74,7 @@ compute command was first invoked. This compute stores the original position (of the center-of-mass) of each chunk. When a displacement is calculated on a later timestep, it is assumed that the same atoms are assigned to the - same chunk ID. However LAMMPS has no simple way to insure this is the + same chunk ID. However LAMMPS has no simple way to ensure this is the case, though you can use the *ids once* option when specifying the :doc:`compute chunk/atom ` command. Note that if this is not the case, the MSD calculation does not have a sensible diff --git a/doc/src/compute_rdf.rst b/doc/src/compute_rdf.rst index e40775c6e0..88bd7ec74c 100644 --- a/doc/src/compute_rdf.rst +++ b/doc/src/compute_rdf.rst @@ -82,7 +82,7 @@ distance specified. every timestep this command is invoked (or every reneighboring timestep, whichever is less frequent), which is inefficient. LAMMPS will warn you if this is the case. If you specify a *Rcut* > force - cutoff, you must insure ghost atom information out to *Rcut* + *skin* + cutoff, you must ensure ghost atom information out to *Rcut* + *skin* is communicated, via the :doc:`comm_modify cutoff ` command, else the RDF computation cannot be performed, and LAMMPS will give an error message. The *skin* value is what is specified with the diff --git a/doc/src/create_atoms.rst b/doc/src/create_atoms.rst index 8a0cc8812f..2e96a8a336 100644 --- a/doc/src/create_atoms.rst +++ b/doc/src/create_atoms.rst @@ -108,7 +108,7 @@ atom types 1, 2, and 3, then each created molecule will have atom types For the *box* style, the create_atoms command fills the entire simulation box with particles on the lattice. If your simulation box -is periodic, you should insure its size is a multiple of the lattice +is periodic, you should ensure its size is a multiple of the lattice spacings, to avoid unwanted atom overlaps at the box boundaries. If your box is periodic and a multiple of the lattice spacing in a particular dimension, LAMMPS is careful to put exactly one particle at @@ -121,7 +121,7 @@ and also consistent with the region volume. See the :doc:`region that its "volume" is either inside or outside its geometric boundary. Also note that if a region is the same size as a periodic simulation box (in some dimension), LAMMPS does NOT implement the same logic -described above for the *box* style, to insure exactly one particle at +described above for the *box* style, to ensure exactly one particle at periodic boundaries. If this is desired, you should either use the *box* style, or tweak the region size to get precisely the particles you want. @@ -222,7 +222,7 @@ to the simulation. For example, grain boundaries can be created, by interleaving the create_atoms command with :doc:`lattice ` commands specifying different orientations. -When this command is used, care should be taken to insure the +When this command is used, care should be taken to ensure the resulting system does not contain particles that are highly overlapped. Such overlaps will cause many interatomic potentials to compute huge energies and forces, leading to bad dynamics. There are @@ -316,7 +316,7 @@ inserting particles, which may be limited by the *region* style or the fraction of them (:math:`0 \le f \le 1`) will be assigned particles. For the *subset* keyword only the specified *Nsubset* of them will be assigned particles. In both cases the assigned lattice sites are -chosen randomly. An iterative algorithm is used that insures the +chosen randomly. An iterative algorithm is used that ensures the correct number of particles are inserted, in a perfectly random fashion. Which lattice sites are selected will change with the number of processors used. diff --git a/doc/src/create_bonds.rst b/doc/src/create_bonds.rst index b42d55b246..d520f1a88e 100644 --- a/doc/src/create_bonds.rst +++ b/doc/src/create_bonds.rst @@ -130,7 +130,7 @@ a distance that encompasses the *rmax* for new bonds to create. If you want to create bonds between pairs of 1--3 or 1--4 atoms in the current bond topology, then you need to use :doc:`special_bonds - lj 0 1 1 ` to insure those pairs appear in the + lj 0 1 1 ` to ensure those pairs appear in the neighbor list. They will not appear with the default special_bonds settings, which are zero for 1--2, 1--3, and 1--4 atoms. 1--3 or 1--4 atoms are those which are two hops or three hops apart in the bond diff --git a/doc/src/dihedral_table.rst b/doc/src/dihedral_table.rst index 33a99a0e4a..2dd4f709eb 100644 --- a/doc/src/dihedral_table.rst +++ b/doc/src/dihedral_table.rst @@ -193,7 +193,7 @@ are then used as described above, when computing energy and force for individual dihedral angles and their atoms. This means that if you want the interpolation tables of length *Ntable* to match exactly what is in the tabulated file (with effectively nopreliminary -interpolation), you should set *Ntable* = *Nfile*\ . To insure the +interpolation), you should set *Ntable* = *Nfile*\ . To ensure the nodal points in the user's file are aligned with the interpolated table entries, the angles in the table should be integer multiples of 360/\ *Ntable* degrees, or 2\*PI/\ *Ntable* radians (depending on your diff --git a/doc/src/dump.rst b/doc/src/dump.rst index 6fce1fcaa6..01fcc2e7e1 100644 --- a/doc/src/dump.rst +++ b/doc/src/dump.rst @@ -596,7 +596,7 @@ then one file per snapshot is written and the "\*" character is replaced with the timestep value. For example, tmp.dump.\* becomes tmp.dump.0, tmp.dump.10000, tmp.dump.20000, etc. This option is not available for the *dcd* and *xtc* styles. Note that the -:doc:`dump_modify pad ` command can be used to insure all +:doc:`dump_modify pad ` command can be used to ensure all timestep numbers are the same length (e.g., 00010), which can make it easier to read a series of dump files in order with some post-processing tools. diff --git a/doc/src/dump_image.rst b/doc/src/dump_image.rst index d97a570613..fbe5a011dd 100644 --- a/doc/src/dump_image.rst +++ b/doc/src/dump_image.rst @@ -255,7 +255,7 @@ one image file per snapshot is written. The "\*" character is replaced with the timestep value. For example, tmp.dump.\*.jpg becomes tmp.dump.0.jpg, tmp.dump.10000.jpg, tmp.dump.20000.jpg, etc. Note that the :doc:`dump_modify pad ` command can be used to -insure all timestep numbers are the same length (e.g., 00010), which +ensure all timestep numbers are the same length (e.g., 00010), which can make it easier to convert a series of images into a movie in the correct ordering. diff --git a/doc/src/dump_modify.rst b/doc/src/dump_modify.rst index b55c1d9223..f00cc339cc 100644 --- a/doc/src/dump_modify.rst +++ b/doc/src/dump_modify.rst @@ -410,7 +410,7 @@ command is invoked. ---------- The *flush* keyword determines whether a flush operation is invoked -after a dump snapshot is written to the dump file. A flush insures +after a dump snapshot is written to the dump file. A flush ensures the output in that file is current (no buffering by the OS), even if LAMMPS halts before the simulation completes. Flushes cannot be performed with dump style *xtc*\ . diff --git a/doc/src/dump_vtk.rst b/doc/src/dump_vtk.rst index 56b5c2a162..9486c43a39 100644 --- a/doc/src/dump_vtk.rst +++ b/doc/src/dump_vtk.rst @@ -130,7 +130,7 @@ character appears in the filename, then one file per snapshot is written and the "\*" character is replaced with the timestep value. For example, tmp.dump\*.vtk becomes tmp.dump0.vtk, tmp.dump10000.vtk, tmp.dump20000.vtk, etc. Note that the :doc:`dump_modify pad ` -command can be used to insure all timestep numbers are the same length +command can be used to ensure all timestep numbers are the same length (e.g. 00010), which can make it easier to read a series of dump files in order with some post-processing tools. @@ -169,7 +169,7 @@ The *vtk* dump style is part of the VTK package. It is only enabled if LAMMPS was built with that package. See the :doc:`Build package ` page for more info. To use this dump style, you also must link to the VTK library. See -the info in lib/vtk/README and insure the Makefile.lammps file in that +the info in lib/vtk/README and ensure the Makefile.lammps file in that directory is appropriate for your machine. The *vtk* dump style supports neither buffering or custom format diff --git a/doc/src/fix_addforce.rst b/doc/src/fix_addforce.rst index 4e696f709b..68a32695b7 100644 --- a/doc/src/fix_addforce.rst +++ b/doc/src/fix_addforce.rst @@ -106,7 +106,7 @@ for :math:`f_x`, :math:`f_y`, :math:`f_z`, the energy variable is specified as v_name, where name is the variable name. Note that when the *energy* keyword is used during an energy -minimization, you must insure that the formula defined for the +minimization, you must ensure that the formula defined for the atom-style :doc:`variable ` is consistent with the force variable formulas (i.e., that :math:`-\vec\nabla E = \vec F`). For example, if the force were a spring-like, :math:`\vec F = -k\vec x`, then diff --git a/doc/src/fix_bond_swap.rst b/doc/src/fix_bond_swap.rst index 2c15664c09..c7535c21b1 100644 --- a/doc/src/fix_bond_swap.rst +++ b/doc/src/fix_bond_swap.rst @@ -100,7 +100,7 @@ be met: 1. All 4 monomers must be in the fix group. 2. All 4 monomers must be owned by the processor (not ghost atoms). - This insures that another processor does not attempt to swap bonds + This ensures that another processor does not attempt to swap bonds involving the same atoms on the same timestep. Note that this also means that bond pairs which straddle processor boundaries are not eligible for swapping on this step. diff --git a/doc/src/fix_deposit.rst b/doc/src/fix_deposit.rst index cf28509f5e..aa58aaee58 100644 --- a/doc/src/fix_deposit.rst +++ b/doc/src/fix_deposit.rst @@ -96,7 +96,7 @@ default group "all" and the group specified in the fix deposit command If you are computing temperature values which include inserted particles, you will want to use the -:doc:`compute_modify ` dynamic option, which insures the +:doc:`compute_modify ` dynamic option, which ensures the current number of atoms is used as a normalizing factor each time the temperature is computed. @@ -128,7 +128,7 @@ side = *in*\ . tests against the larger orthonormal box that bounds the tilted simulation box. If the specified region includes volume outside the tilted box, then an insertion will likely fail, leading to a "lost - atoms" error. Thus for triclinic boxes you should insure the + atoms" error. Thus for triclinic boxes you should ensure the specified region is wholly inside the simulation box. The locations of inserted particles are taken from uniform distributed diff --git a/doc/src/fix_efield.rst b/doc/src/fix_efield.rst index 7d958e0afe..a44f8ddb9d 100644 --- a/doc/src/fix_efield.rst +++ b/doc/src/fix_efield.rst @@ -105,7 +105,7 @@ atom as function of its position. Like variables used for *ex*, is the variable name. Note that when the *energy* keyword is used during an energy -minimization, you must insure that the formula defined for the +minimization, you must ensure that the formula defined for the atom-style :doc:`variable ` is consistent with the force variable formulas, i.e. that -Grad(E) = F. For example, if the force due to the electric field were a spring-like F = kx, then the energy diff --git a/doc/src/fix_enforce2d.rst b/doc/src/fix_enforce2d.rst index 7c6ef75089..a8061e5eaa 100644 --- a/doc/src/fix_enforce2d.rst +++ b/doc/src/fix_enforce2d.rst @@ -27,7 +27,7 @@ Description """"""""""" Zero out the z-dimension velocity and force on each atom in the group. -This is useful when running a 2d simulation to insure that atoms do +This is useful when running a 2d simulation to ensure that atoms do not move from their initial z coordinate. ---------- diff --git a/doc/src/fix_evaporate.rst b/doc/src/fix_evaporate.rst index 4fa888273c..4c5ea01e13 100644 --- a/doc/src/fix_evaporate.rst +++ b/doc/src/fix_evaporate.rst @@ -42,7 +42,7 @@ chosen at random and deleted. If there are less than M eligible particles, then all of them are deleted. If the setting for the *molecule* keyword is *no*, then only single -atoms are deleted. In this case, you should insure you do not delete +atoms are deleted. In this case, you should ensure you do not delete only a portion of a molecule (only some of its atoms), or LAMMPS will soon generate an error when it tries to find those atoms. LAMMPS will warn you if any of the atoms eligible for deletion have a non-zero diff --git a/doc/src/fix_external.rst b/doc/src/fix_external.rst index 3b46e81c2c..a3677a350c 100644 --- a/doc/src/fix_external.rst +++ b/doc/src/fix_external.rst @@ -127,7 +127,7 @@ stress tensor components. Eng is an extensive quantity, meaning it should be the sum over per-atom energies of all affected atoms. It should also be provided in :doc:`energy units ` consistent with the simulation. See the details below for how to -insure this energy setting is used appropriately in a minimization. +ensure this energy setting is used appropriately in a minimization. Additional public methods that the caller can use to update system properties are: diff --git a/doc/src/fix_gcmc.rst b/doc/src/fix_gcmc.rst index 62b858a0af..c348e2a44f 100644 --- a/doc/src/fix_gcmc.rst +++ b/doc/src/fix_gcmc.rst @@ -353,7 +353,7 @@ about simulating non-neutral systems with kspace on. Use of this fix typically will cause the number of atoms to fluctuate, therefore, you will want to use the -:doc:`compute_modify dynamic/dof ` command to insure that the +:doc:`compute_modify dynamic/dof ` command to ensure that the current number of atoms is used as a normalizing factor each time temperature is computed. A simple example of this is: diff --git a/doc/src/fix_gravity.rst b/doc/src/fix_gravity.rst index 7b0f7669ed..6d34cc1bf3 100644 --- a/doc/src/fix_gravity.rst +++ b/doc/src/fix_gravity.rst @@ -83,7 +83,7 @@ specified as an equal-style :doc:`variable `. If the value is a variable, it should be specified as v_name, where name is the variable name. In this case, the variable will be evaluated each timestep, and its value used to determine the quantity. You should -insure that the variable calculates a result in the appropriate units, +ensure that the variable calculates a result in the appropriate units, e.g. force/mass or degrees. Equal-style variables can specify formulas with various mathematical diff --git a/doc/src/fix_hyper_local.rst b/doc/src/fix_hyper_local.rst index 7e01296dc7..b5350e9765 100644 --- a/doc/src/fix_hyper_local.rst +++ b/doc/src/fix_hyper_local.rst @@ -240,7 +240,7 @@ well for many solid-state systems. .. note:: - You should insure that ghost atom communication is performed for + You should ensure that ghost atom communication is performed for a distance of at least *Dcut* + *cutevent* = the distance one or more atoms move (between quenched states) to be considered an "event". It is an argument to the "compute event/displace" command used to detect diff --git a/doc/src/fix_langevin.rst b/doc/src/fix_langevin.rst index 396df2b926..c09fc7b928 100644 --- a/doc/src/fix_langevin.rst +++ b/doc/src/fix_langevin.rst @@ -194,7 +194,7 @@ For the *omega* keyword there is also a scale factor of :math:`F_f` (damping) term in the equation above and of :math:`\sqrt{\frac{10.0}{3.0}}` as a multiplier on the :math:`F_r` term. This does not affect the thermostatting behavior of the Langevin -formalism but insures that the randomized rotational diffusivity of +formalism but ensures that the randomized rotational diffusivity of spherical particles is correct. For the *angmom* keyword a similar scale factor is needed which is diff --git a/doc/src/fix_mdi_qm.rst b/doc/src/fix_mdi_qm.rst index 667dea710a..411231dc04 100644 --- a/doc/src/fix_mdi_qm.rst +++ b/doc/src/fix_mdi_qm.rst @@ -130,7 +130,7 @@ typically specified via the create_box command or in the data file read by the read_data command. If this keyword is specified, then this fix will send the MDI -">ELEMENTS" command to the engine, to insure the two codes are +">ELEMENTS" command to the engine, to ensure the two codes are consistent in their definition of atomic species. If this keyword is not specified, then this fix will send the MDI >TYPES command to the engine. This is fine if both the LAMMPS driver and the MDI engine are diff --git a/doc/src/fix_modify.rst b/doc/src/fix_modify.rst index f4c5be6b12..175d02dd8f 100644 --- a/doc/src/fix_modify.rst +++ b/doc/src/fix_modify.rst @@ -140,14 +140,14 @@ molecules to the system (see the :doc:`fix pour `, :doc:`fix deposit `, and :doc:`fix gcmc ` commands) or expect atoms or molecules to be lost (e.g. due to exiting the simulation box or via :doc:`fix evaporate `), then this -option should be used to insure the temperature is correctly +option should be used to ensure the temperature is correctly normalized. .. note:: Other thermostatting fixes, such as :doc:`fix nvt `, do not use the *dynamic/dof* keyword because they use a temperature - compute to calculate temperature. See the :doc:`compute_modify dynamic/dof ` command for a similar way to insure + compute to calculate temperature. See the :doc:`compute_modify dynamic/dof ` command for a similar way to ensure correct temperature normalization for those thermostats. The *bodyforces* keyword determines whether the forces and torques diff --git a/doc/src/fix_momentum.rst b/doc/src/fix_momentum.rst index 544f9d8e01..dff30fffc4 100644 --- a/doc/src/fix_momentum.rst +++ b/doc/src/fix_momentum.rst @@ -69,7 +69,7 @@ the corresponding flag to 0. If the *angular* keyword is used, the angular momentum is zeroed by subtracting a rotational component from each atom. -This command can be used to insure the entire collection of atoms (or +This command can be used to ensure the entire collection of atoms (or a subset of them) does not drift or rotate during the simulation due to random perturbations (e.g. :doc:`fix langevin ` thermostatting). diff --git a/doc/src/fix_print.rst b/doc/src/fix_print.rst index ab021ab8ab..545283b4ef 100644 --- a/doc/src/fix_print.rst +++ b/doc/src/fix_print.rst @@ -41,7 +41,7 @@ be used for diagnostic purposes or as a debugging tool to monitor some quantity during a run. The text string must be a single argument, so it should be enclosed in single or double quotes if it is more than one word. If it contains variables it must be enclosed in double -quotes to insure they are not evaluated when the input script line is +quotes to ensure they are not evaluated when the input script line is read, but will instead be evaluated each time the string is printed. .. note:: diff --git a/doc/src/fix_property_atom.rst b/doc/src/fix_property_atom.rst index 3eb9365f57..d09c15d192 100644 --- a/doc/src/fix_property_atom.rst +++ b/doc/src/fix_property_atom.rst @@ -112,7 +112,7 @@ The new atom properties encode values that migrate with atoms to new processors and are written to restart files. If you want the new properties to also be defined for ghost atoms, then use the *ghost* keyword with a value of *yes*\ . This will invoke extra communication -when ghost atoms are created (at every re-neighboring) to insure the +when ghost atoms are created (at every re-neighboring) to ensure the new properties are also defined for the ghost atoms. .. admonition:: Properties on ghost atoms diff --git a/doc/src/fix_recenter.rst b/doc/src/fix_recenter.rst index a6243e693f..520564677a 100644 --- a/doc/src/fix_recenter.rst +++ b/doc/src/fix_recenter.rst @@ -38,7 +38,7 @@ Constrain the center-of-mass position of a group of atoms by adjusting the coordinates of the atoms every timestep. This is simply a small shift that does not alter the dynamics of the system or change the relative coordinates of any pair of atoms in the group. This can be -used to insure the entire collection of atoms (or a portion of them) +used to ensure the entire collection of atoms (or a portion of them) do not drift during the simulation due to random perturbations (e.g. :doc:`fix langevin ` thermostatting). diff --git a/doc/src/fix_rigid.rst b/doc/src/fix_rigid.rst index 9a3b6e4da3..9a958e50d1 100644 --- a/doc/src/fix_rigid.rst +++ b/doc/src/fix_rigid.rst @@ -316,7 +316,7 @@ to be part of rigid bodies. To compute the initial center-of-mass position and other properties of each rigid body, the image flags for each atom in the - body are used to "unwrap" the atom coordinates. Thus you must insure + body are used to "unwrap" the atom coordinates. Thus you must ensure that these image flags are consistent so that the unwrapping creates a valid rigid body (one where the atoms are close together), particularly if the atoms in a single rigid body straddle a periodic @@ -337,7 +337,7 @@ This may be useful if you wish a body to rotate but not translate, or vice versa, or if you wish it to rotate or translate continuously unaffected by interactions with other particles. Note that if you expect a rigid body not to move or rotate by using these keywords, you -must insure its initial center-of-mass translational or angular +must ensure its initial center-of-mass translational or angular velocity is 0.0. Otherwise the initial translational or angular momentum the body has will persist. @@ -702,9 +702,10 @@ also accounted for by this fix. ---------- -If your simulation is a hybrid model with a mixture of rigid bodies -and non-rigid particles (e.g. solvent) there are several ways these -rigid fixes can be used in tandem with :doc:`fix nve `, :doc:`fix nvt `, :doc:`fix npt `, and :doc:`fix nph `. +If your simulation is a hybrid model with a mixture of rigid bodies and +non-rigid particles (e.g. solvent) there are several ways these rigid +fixes can be used in tandem with :doc:`fix nve `, :doc:`fix nvt +`, :doc:`fix npt `, and :doc:`fix nph `. If you wish to perform NVE dynamics (no thermostatting or barostatting), use one of 4 NVE rigid styles to integrate the rigid @@ -713,13 +714,17 @@ particles. If you wish to perform NVT dynamics (thermostatting, but no barostatting), you can use one of the 2 NVT rigid styles for the rigid -bodies, and any thermostatting fix for the non-rigid particles (:doc:`fix nvt `, :doc:`fix langevin `, :doc:`fix temp/berendsen `). You can also use one of the -4 NVE rigid styles for the rigid bodies and thermostat them using :doc:`fix langevin ` on the group that contains all the -particles in the rigid bodies. The net force added by :doc:`fix langevin ` to each rigid body effectively thermostats -its translational center-of-mass motion. Not sure how well it does at +bodies, and any thermostatting fix for the non-rigid particles +(:doc:`fix nvt `, :doc:`fix langevin `, :doc:`fix +temp/berendsen `). You can also use one of the 4 +NVE rigid styles for the rigid bodies and thermostat them using +:doc:`fix langevin ` on the group that contains all the +particles in the rigid bodies. The net force added by :doc:`fix +langevin ` to each rigid body effectively thermostats its +translational center-of-mass motion. Not sure how well it does at thermostatting its rotational motion. -If you with to perform NPT or NPH dynamics (barostatting), you cannot +If you wish to perform NPT or NPH dynamics (barostatting), you cannot use both :doc:`fix npt ` and the NPT or NPH rigid styles. This is because there can only be one fix which monitors the global pressure and changes the simulation box dimensions. So you have 3 @@ -727,27 +732,28 @@ choices: * Use one of the 4 NPT or NPH styles for the rigid bodies. Use the *dilate* all option so that it will dilate the positions of the - non-rigid particles as well. Use :doc:`fix nvt ` (or any other - thermostat) for the non-rigid particles. + *non-rigid particles as well. Use :doc:`fix nvt ` (or any + *other thermostat) for the non-rigid particles. * Use :doc:`fix npt ` for the group of non-rigid particles. Use the *dilate* all option so that it will dilate the center-of-mass positions of the rigid bodies as well. Use one of the 4 NVE or 2 NVT rigid styles for the rigid bodies. * Use :doc:`fix press/berendsen ` to compute the pressure and change the box dimensions. Use one of the 4 NVE or 2 NVT - rigid styles for the rigid bodies. Use :doc:`fix nvt ` (or any - other thermostat) for the non-rigid particles. + rigid styles for the rigid bodies. Use :doc:`fix nvt ` (or + any other thermostat) for the non-rigid particles. In all case, the rigid bodies and non-rigid particles both contribute to the global pressure and the box is scaled the same by any of the barostatting fixes. -You could even use the second and third options for a non-hybrid simulation -consisting of only rigid bodies, assuming you give :doc:`fix npt ` an empty group, though it's an odd thing to do. The -barostatting fixes (:doc:`fix npt ` and :doc:`fix press/berensen `) will monitor the pressure -and change the box dimensions, but not time integrate any particles. -The integration of the rigid bodies will be performed by fix -rigid/nvt. +You could even use the second and third options for a non-hybrid +simulation consisting of only rigid bodies, assuming you give :doc:`fix +npt ` an empty group, though it's an odd thing to do. The +barostatting fixes (:doc:`fix npt ` and :doc:`fix press/berensen +`) will monitor the pressure and change the box +dimensions, but not time integrate any particles. The integration of +the rigid bodies will be performed by fix rigid/nvt. ---------- @@ -868,7 +874,7 @@ possible to compute the target temperature correctly. Second, the assigned velocities may be partially canceled when constraints are first enforced, leading to a different temperature than desired. A workaround for this is to perform a :doc:`run 0 ` command, which -insures all DOFs are accounted for properly, and then rescale the +ensures all DOFs are accounted for properly, and then rescale the temperature to the desired value before performing a simulation. For example: diff --git a/doc/src/fix_rigid_meso.rst b/doc/src/fix_rigid_meso.rst index 0883897aae..1c70092092 100644 --- a/doc/src/fix_rigid_meso.rst +++ b/doc/src/fix_rigid_meso.rst @@ -156,7 +156,7 @@ included in each rigid body. To compute the initial center-of-mass position and other properties of each rigid body, the image flags for each particle in the body are used to "unwrap" the particle coordinates. Thus you must - insure that these image flags are consistent so that the unwrapping + ensure that these image flags are consistent so that the unwrapping creates a valid rigid body (one where the particles are close together) , particularly if the particles in a single rigid body straddle a periodic boundary. This means the input data file or restart file must @@ -173,7 +173,7 @@ This may be useful if you wish a body to rotate but not translate, or vice versa, or if you wish it to rotate or translate continuously unaffected by interactions with other particles. Note that if you expect a rigid body not to move or rotate by using these keywords, you -must insure its initial center-of-mass translational or angular +must ensure its initial center-of-mass translational or angular velocity is 0.0. Otherwise the initial translational or angular momentum, the body has, will persist. diff --git a/doc/src/fix_srd.rst b/doc/src/fix_srd.rst index 872bee181c..04eaeed251 100644 --- a/doc/src/fix_srd.rst +++ b/doc/src/fix_srd.rst @@ -335,7 +335,7 @@ should be used to turn off big/SRD interactions, e.g. by setting their epsilon or cutoff length to 0.0. The "delete_atoms overlap" command may be useful in setting up an SRD -simulation to insure there are no initial overlaps between big and SRD +simulation to ensure there are no initial overlaps between big and SRD particles. ---------- diff --git a/doc/src/fix_wall.rst b/doc/src/fix_wall.rst index 014c89cfd5..9f20470bbc 100644 --- a/doc/src/fix_wall.rst +++ b/doc/src/fix_wall.rst @@ -237,7 +237,7 @@ time. Thus it is easy to specify a time-dependent wall interaction. .. note:: - For all of the styles, you must insure that r is always > 0 for + For all of the styles, you must ensure that r is always > 0 for all particles in the group, or LAMMPS will generate an error. This means you cannot start your simulation with particles at the wall position *coord* (r = 0) or with particles on the wrong side of the @@ -277,7 +277,7 @@ boundaries. The default for *pbc* is *no*, which means the system must be non-periodic when using a wall. But you may wish to use a periodic box. E.g. to allow some particles to interact with the wall via the fix group-ID, and others to pass through it and wrap around a -periodic box. In this case you should insure that the wall if +periodic box. In this case you should ensure that the wall if sufficiently far enough away from the box boundary. If you do not, then particles may interact with both the wall and with periodic images on the other side of the box, which is probably not what you diff --git a/doc/src/fix_wall_ees.rst b/doc/src/fix_wall_ees.rst index 4c95e32d0d..9c7f82e015 100644 --- a/doc/src/fix_wall_ees.rst +++ b/doc/src/fix_wall_ees.rst @@ -104,7 +104,7 @@ respectively, in units of 1/volume. .. note:: - You must insure that r is always bigger than :math:`\sigma_n` for + You must ensure that r is always bigger than :math:`\sigma_n` for all particles in the group, or LAMMPS will generate an error. This means you cannot start your simulation with particles touching the wall position *coord* (:math:`r = \sigma_n`) or with particles penetrating diff --git a/doc/src/fix_wall_region.rst b/doc/src/fix_wall_region.rst index f79a9d6da0..adfd8402c6 100644 --- a/doc/src/fix_wall_region.rst +++ b/doc/src/fix_wall_region.rst @@ -77,7 +77,7 @@ region surface will move over time in the corresponding manner. As discussed on the :doc:`region ` command doc page, regions in LAMMPS do not get wrapped across periodic boundaries. It - is up to you to insure that periodic or non-periodic boundaries are + is up to you to ensure that periodic or non-periodic boundaries are specified appropriately via the :doc:`boundary ` command when using a region as a wall that bounds particle motion. This also means that if you embed a region in your simulation box and want it to diff --git a/doc/src/fix_wall_srd.rst b/doc/src/fix_wall_srd.rst index 6363995988..a8cbdd1619 100644 --- a/doc/src/fix_wall_srd.rst +++ b/doc/src/fix_wall_srd.rst @@ -96,7 +96,7 @@ specify a time-dependent wall position. .. note:: Because the trajectory of the SRD particle is tracked as it - collides with the wall, you must insure that r = distance of the + collides with the wall, you must ensure that r = distance of the particle from the wall, is always > 0 for SRD particles, or LAMMPS will generate an error. This means you cannot start your simulation with SRD particles at the wall position *coord* (r = 0) or with @@ -117,7 +117,7 @@ specify a time-dependent wall position. a mixture containing other kinds of particles, then you should typically use :doc:`another wall command ` to act on the other particles. Since SRD particles will be colliding both with the walls - and the other particles, it is important to insure that the other + and the other particles, it is important to ensure that the other particle's finite extent does not overlap an SRD wall. If you do not do this, you may generate errors when SRD particles end up "inside" another particle or a wall at the beginning of a collision step. diff --git a/doc/src/group.rst b/doc/src/group.rst index 4f2a18c8a6..387f84921d 100644 --- a/doc/src/group.rst +++ b/doc/src/group.rst @@ -173,15 +173,15 @@ Note that these lines thermo_style custom step temp pe c_2 run 0 -are necessary to insure that the "eatom" variable is current when the +are necessary to ensure that the "eatom" variable is current when the group command invokes it. Because the eatom variable computes the per-atom energy via the pe/atom compute, it will only be current if a run has been performed which evaluated pairwise energies, and the pe/atom compute was actually invoked during the run. Printing the -thermodynamic info for compute 2 insures that this is the case, since +thermodynamic info for compute 2 ensures that this is the case, since it sums the pe/atom compute values (in the reduce compute) to output them to the screen. See the "Variable Accuracy" section of the -:doc:`variable ` page for more details on insuring that +:doc:`variable ` page for more details on ensuring that variables are current when they are evaluated between runs. The *include* style with its arg *molecule* adds atoms to a group that diff --git a/doc/src/if.rst b/doc/src/if.rst index e717457425..8aaee39f61 100644 --- a/doc/src/if.rst +++ b/doc/src/if.rst @@ -97,7 +97,7 @@ system temperature has reached a certain value, and if so, breaks out of the loop to finish the run. Note that any variable could be checked, so long as it is current on the timestep when the run completes. As explained on the :doc:`variable ` doc page, -this can be insured by including the variable in thermodynamic output. +this can be ensured by including the variable in thermodynamic output. .. code-block:: LAMMPS diff --git a/doc/src/jump.rst b/doc/src/jump.rst index 27ecb53c79..e8047222ef 100644 --- a/doc/src/jump.rst +++ b/doc/src/jump.rst @@ -99,7 +99,7 @@ system temperature has reached a certain value, and if so, breaks out of the loop to finish the run. Note that any variable could be checked, so long as it is current on the timestep when the run completes. As explained on the :doc:`variable ` doc page, -this can be insured by including the variable in thermodynamic output. +this can be ensured by including the variable in thermodynamic output. .. code-block:: LAMMPS diff --git a/doc/src/molecule.rst b/doc/src/molecule.rst index efa050c673..5dcd30f508 100644 --- a/doc/src/molecule.rst +++ b/doc/src/molecule.rst @@ -118,7 +118,7 @@ molecule (header keyword = inertia). so you do not overflow those pre-allocated data structures when adding molecules later. Both the :doc:`create_box ` command and the :doc:`read_data ` command have "extra" options which - insure space is allocated for storing topology info for molecules that + ensure space is allocated for storing topology info for molecules that are added later. The format of an individual molecule file is similar but diff --git a/doc/src/neigh_modify.rst b/doc/src/neigh_modify.rst index 8e5c517b94..3ec6578b3f 100644 --- a/doc/src/neigh_modify.rst +++ b/doc/src/neigh_modify.rst @@ -127,7 +127,7 @@ The *cluster* option does a sanity test every time neighbor lists are built for bond, angle, dihedral, and improper interactions, to check that each set of 2, 3, or 4 atoms is a cluster of nearby atoms. It does this by computing the distance between pairs of atoms in the -interaction and insuring they are not further apart than half the +interaction and ensuring they are not further apart than half the periodic box length. If they are, an error is generated, since the interaction would be computed between far-away atoms instead of their nearby periodic images. The only way this should happen is if the @@ -264,7 +264,7 @@ The *molecule/intra* and *molecule/inter* exclusion options can only be used with atom styles that define molecule IDs. The value of the *page* setting must be at least 10x larger than the -*one* setting. This insures neighbor pages are not mostly empty +*one* setting. This ensures neighbor pages are not mostly empty space. Related commands diff --git a/doc/src/package.rst b/doc/src/package.rst index d992d51281..0ced387539 100644 --- a/doc/src/package.rst +++ b/doc/src/package.rst @@ -629,7 +629,7 @@ too. packages, be aware these packages all allow setting of the *Nthreads* value via their package commands, but there is only a single global *Nthreads* value used by OpenMP. Thus if multiple package commands are - invoked, you should insure the values are consistent. If they are + invoked, you should ensure the values are consistent. If they are not, the last one invoked will take precedence, for all packages. Also note that if the :doc:`-sf hybrid intel omp command-line switch ` is used, it invokes a "package intel" command, followed by a "package omp" command, both with a setting of *Nthreads* = 0. Likewise diff --git a/doc/src/pair_colloid.rst b/doc/src/pair_colloid.rst index 9e68e65778..1e75ae1c78 100644 --- a/doc/src/pair_colloid.rst +++ b/doc/src/pair_colloid.rst @@ -136,7 +136,7 @@ larger, then the pair interacts via the colloid-solvent formula. Note that the diameter of a particular particle type may appear in multiple pair_coeff commands, as it interacts with other particle -types. You should insure the particle diameter is specified +types. You should ensure the particle diameter is specified consistently each time it appears. The last coefficient is optional. If not specified, the global cutoff @@ -201,7 +201,7 @@ Normally, this pair style should be used with finite-size particles which have a diameter, e.g. see the :doc:`atom_style sphere ` command. However, this is not a requirement, since the only definition of particle size is via the pair_coeff parameters for each type. In other words, the physical radius of the -particle is ignored. Thus you should insure that the d1,d2 parameters +particle is ignored. Thus you should ensure that the d1,d2 parameters you specify are consistent with the physical size of the particles of that type. diff --git a/doc/src/pair_dipole.rst b/doc/src/pair_dipole.rst index eb6b2c4859..6253b2916d 100644 --- a/doc/src/pair_dipole.rst +++ b/doc/src/pair_dipole.rst @@ -308,7 +308,7 @@ one of these options: * :doc:`fix nvt/sphere update dipole ` * :doc:`fix npt/sphere update dipole ` -In all cases the "update dipole" setting insures the dipole moments +In all cases the "update dipole" setting ensures the dipole moments are also rotated when the finite-size spheres rotate. The 2nd and 3rd bullets perform thermostatting; in the case of a Langevin thermostat the "omega yes" option also thermostats the rotational degrees of diff --git a/doc/src/pair_gayberne.rst b/doc/src/pair_gayberne.rst index 553cbdd8d3..e83bf87135 100644 --- a/doc/src/pair_gayberne.rst +++ b/doc/src/pair_gayberne.rst @@ -118,7 +118,7 @@ atom type J. If all three epsilon_j values are zero, they are ignored. Thus the typical way to define the :math:`\epsilon_i` and :math:`\epsilon_j` coefficients is to list their values in "pair_coeff I J" commands when I = J, but set them to 0.0 when I != J. If you do -list them when I != J, you should insure they are consistent with their +list them when I != J, you should ensure they are consistent with their values in other pair_coeff commands, since only the last setting will be in effect. @@ -126,7 +126,7 @@ Note that if this potential is being used as a sub-style of :doc:`pair_style hybrid `, and there is no "pair_coeff I I" setting made for Gay-Berne for a particular type I (because I-I interactions are computed by another hybrid pair potential), then you -still need to insure the :math:`\epsilon` a,b,c coefficients are assigned to +still need to ensure the :math:`\epsilon` a,b,c coefficients are assigned to that type. e.g. in a "pair_coeff I J" command. .. note:: diff --git a/doc/src/pair_hybrid.rst b/doc/src/pair_hybrid.rst index 1460927add..5ba5fb51d2 100644 --- a/doc/src/pair_hybrid.rst +++ b/doc/src/pair_hybrid.rst @@ -468,7 +468,7 @@ Restrictions When using a long-range Coulombic solver (via the :doc:`kspace_style ` command) with a hybrid pair_style, one or more sub-styles will be of the "long" variety, -e.g. *lj/cut/coul/long* or *buck/coul/long*\ . You must insure that the +e.g. *lj/cut/coul/long* or *buck/coul/long*\ . You must ensure that the short-range Coulombic cutoff used by each of these long pair styles is the same or else LAMMPS will generate an error. diff --git a/doc/src/pair_meam.rst b/doc/src/pair_meam.rst index ae8b96a47d..6a3d52c4d5 100644 --- a/doc/src/pair_meam.rst +++ b/doc/src/pair_meam.rst @@ -123,7 +123,7 @@ that will be used with other potentials. filenames can appear in any order, e.g. "Si C" or "C Si" in the example above. However, if the second filename is **not** NULL (as in the example above), it contains settings that are indexed **by numbers** - for the elements that precede it. Thus you need to insure that you list + for the elements that precede it. Thus you need to ensure that you list the elements between the filenames in an order consistent with how the values in the second filename are indexed. See details below on the syntax for settings in the second file. diff --git a/doc/src/pair_resquared.rst b/doc/src/pair_resquared.rst index 8d7b5eca5b..cb6b11e04a 100644 --- a/doc/src/pair_resquared.rst +++ b/doc/src/pair_resquared.rst @@ -129,14 +129,14 @@ atom type J. If all three :math:`\epsilon_i` values are zero, they are ignored. Thus the typical way to define the :math:`\epsilon_i` and :math:`\epsilon_j` coefficients is to list their values in "pair_coeff I J" commands when I = J, but set them to 0.0 when I != J. If you do -list them when I != J, you should insure they are consistent with their +list them when I != J, you should ensure they are consistent with their values in other pair_coeff commands. Note that if this potential is being used as a sub-style of :doc:`pair_style hybrid `, and there is no "pair_coeff I I" setting made for RE-squared for a particular type I (because I-I interactions are computed by another hybrid pair potential), then you -still need to insure the epsilon a,b,c coefficients are assigned to +still need to ensure the epsilon a,b,c coefficients are assigned to that type in a "pair_coeff I J" command. For large uniform molecules it has been shown that the :math:`\epsilon_{*,*}` diff --git a/doc/src/pair_table.rst b/doc/src/pair_table.rst index fde59b1593..a14a58baaf 100644 --- a/doc/src/pair_table.rst +++ b/doc/src/pair_table.rst @@ -92,9 +92,9 @@ short-range part of one of the long-range solvers specified by the :doc:`kspace_style ` command, then you must use one or more of the optional keywords listed above for the pair_style command. These are *ewald* or *pppm* or *msm* or *dispersion* or *tip4p*\ . This -is so LAMMPS can insure the short-range potential and long-range +is so LAMMPS can ensure the short-range potential and long-range solver are compatible with each other, as it does for other -short-range pair styles, such as :doc:`pair_style lj/cut/coul/long `. Note that it is up to you to insure +short-range pair styles, such as :doc:`pair_style lj/cut/coul/long `. Note that it is up to you to ensure the tabulated values for each pair of atom types has the correct functional form to be compatible with the matching long-range solver. diff --git a/doc/src/pair_zero.rst b/doc/src/pair_zero.rst index abb52093ff..f9b552c48b 100644 --- a/doc/src/pair_zero.rst +++ b/doc/src/pair_zero.rst @@ -38,7 +38,7 @@ pairwise forces are not otherwise needed. Examples are the :doc:`fix bond/creat :doc:`compute voronoi/atom ` commands. Note that the :doc:`comm_modify cutoff ` command can be -used to insure communication of ghost atoms even when a pair style is +used to ensure communication of ghost atoms even when a pair style is not defined, but it will not trigger neighbor list generation. The optional *nocoeff* flag allows to read data files with a PairCoeff diff --git a/doc/src/processors.rst b/doc/src/processors.rst index be11ed3e32..676f339725 100644 --- a/doc/src/processors.rst +++ b/doc/src/processors.rst @@ -133,7 +133,7 @@ each processor's subdomain, as described above. The mapping of processors to the grid is determined by the *map* keyword setting. The *twolevel* style can be used on machines with multicore nodes to -minimize off-node communication. It insures that contiguous +minimize off-node communication. It ensures that contiguous subsections of the 3d grid are assigned to all the cores of a node. For example if *Nc* is 4, then 2x2x1 or 2x1x2 or 1x2x2 subsections of the 3d grid will correspond to the cores of each node. This affects @@ -289,7 +289,7 @@ processors, it could create a 4x2x10 grid, but it will not create a If you use the :doc:`partition ` command to invoke different "processors" commands on different partitions, and you also - use the *part* keyword, then you must insure that both the sending and + use the *part* keyword, then you must ensure that both the sending and receiving partitions invoke the "processors" command that connects the 2 partitions via the *part* keyword. LAMMPS cannot easily check for this, but your simulation will likely hang in its setup phase if this @@ -306,7 +306,7 @@ machine or when the processor ranks were reordered by use of the :doc:`-reorder command-line switch ` or due to use of MPI-specific launch options such as a config file. -If you have multiple partitions you should insure that each one writes +If you have multiple partitions you should ensure that each one writes to a different file, e.g. using a :doc:`world-style variable ` for the filename. The file has a self-explanatory header, followed by one-line per processor in this format: diff --git a/doc/src/python.rst b/doc/src/python.rst index 19abbf93e2..b05de7094d 100644 --- a/doc/src/python.rst +++ b/doc/src/python.rst @@ -359,7 +359,7 @@ library. Third, if your Python code calls back to LAMMPS (discussed in the next section) and causes LAMMPS to perform an MPI operation requires global communication (e.g. via MPI_Allreduce), such as computing the -global temperature of the system, then you must insure all your Python +global temperature of the system, then you must ensure all your Python functions (running independently on different processors) call back to LAMMPS. Otherwise the code may hang. diff --git a/doc/src/read_data.rst b/doc/src/read_data.rst index cd018319c8..7c08802228 100644 --- a/doc/src/read_data.rst +++ b/doc/src/read_data.rst @@ -149,9 +149,9 @@ is required representing the equivalent offset for molecule IDs. If *merge* is specified, the data file atoms are added to the current system without changing their IDs. They are assumed to merge (without duplication) with the currently defined -atoms. It is up to you to insure there are no multiply defined atom +atoms. It is up to you to ensure there are no multiply defined atom IDs, as LAMMPS only performs an incomplete check that this is the case -by insuring the resulting max atom-ID >= the number of atoms. For +by ensuring the resulting max atom-ID >= the number of atoms. For molecule IDs, there is no check done at all. The *offset* and *shift* keywords can only be used if the *add* @@ -180,7 +180,7 @@ The *shift* keyword can be used to specify an (Sx, Sy, Sz) displacement applied to the coordinates of each atom. Sz must be 0.0 for a 2d simulation. This is a mechanism for adding structured collections of atoms at different locations within the simulation box, -to build up a complex geometry. It is up to you to insure atoms do +to build up a complex geometry. It is up to you to ensure atoms do not end up overlapping unphysically which would lead to bad dynamics. Note that the :doc:`displace_atoms ` command can be used to move a subset of atoms after they have been read from a data file. diff --git a/doc/src/read_dump.rst b/doc/src/read_dump.rst index 56690222bc..c03b3b50de 100644 --- a/doc/src/read_dump.rst +++ b/doc/src/read_dump.rst @@ -233,7 +233,7 @@ labels for fields *id* and *type*\ . For dump files in *xyz* format, only the *x*, *y*, and *z* fields are supported. The dump file does not store atom IDs, so these are assigned consecutively to the atoms as they appear in the dump file, -starting from 1. Thus you should insure that order of atoms is +starting from 1. Thus you should ensure that order of atoms is consistent from snapshot to snapshot in the XYZ dump file. See the :doc:`dump_modify sort ` command if the XYZ dump file was written by LAMMPS. @@ -243,7 +243,7 @@ For dump files in *molfile* format, the *x*, *y*, *z*, *vx*, *vy*, and velocities, or their respective plugins may not support reading of velocities. The molfile dump files do not store atom IDs, so these are assigned consecutively to the atoms as they appear in the dump -file, starting from 1. Thus you should insure that order of atoms are +file, starting from 1. Thus you should ensure that order of atoms are consistent from snapshot to snapshot in the molfile dump file. See the :doc:`dump_modify sort ` command if the dump file was written by LAMMPS. diff --git a/doc/src/rerun.rst b/doc/src/rerun.rst index eb0f8797fc..cfed2e2872 100644 --- a/doc/src/rerun.rst +++ b/doc/src/rerun.rst @@ -188,7 +188,7 @@ involve pair interactions, such as use compute msd to calculated displacements over time, you do not need to define a :doc:`pair style `, which may also mean neighbor lists will not need to be calculated which saves time. The :doc:`comm_modify cutoff -` command can also be used to insure ghost atoms are +` command can also be used to ensure ghost atoms are acquired from far enough away for operations like bond and angle evaluations, if no pair style is being used. @@ -203,7 +203,7 @@ If time-averaging fixes like :doc:`fix ave/time ` are used, they are invoked on timesteps that are a function of their *Nevery*, *Nrepeat*, and *Nfreq* settings. As an example, see the :doc:`fix ave/time ` page for details. You must -insure those settings are consistent with the snapshot timestamps that +ensure those settings are consistent with the snapshot timestamps that are read from the dump file(s). If an averaging fix is not invoked on a timestep it expects to be, LAMMPS will flag an error. diff --git a/doc/src/run.rst b/doc/src/run.rst index 75c3bc93f0..8bcf469052 100644 --- a/doc/src/run.rst +++ b/doc/src/run.rst @@ -104,7 +104,7 @@ must be done. .. note:: If your input script changes the system between 2 runs, then the - initial setup must be performed to insure the change is recognized by + initial setup must be performed to ensure the change is recognized by all parts of the code that are affected. Examples are adding a :doc:`fix ` or :doc:`dump ` or :doc:`compute `, changing a :doc:`neighbor ` list parameter, or writing restart file diff --git a/doc/src/run_style.rst b/doc/src/run_style.rst index fdbdcd228c..423ab762b3 100644 --- a/doc/src/run_style.rst +++ b/doc/src/run_style.rst @@ -203,7 +203,7 @@ operates on pair style computations, it is mutually exclusive with either the *pair* or the *inner*\ /\ *middle*\ /\ *outer* keywords. When using rRESPA (or for any MD simulation) care must be taken to -choose a timestep size(s) that insures the Hamiltonian for the chosen +choose a timestep size(s) that ensures the Hamiltonian for the chosen ensemble is conserved. For the constant NVE ensemble, total energy must be conserved. Unfortunately, it is difficult to know *a priori* how well energy will be conserved, and a fairly long test simulation diff --git a/doc/src/set.rst b/doc/src/set.rst index a3f50fe1cd..87632c1c4a 100644 --- a/doc/src/set.rst +++ b/doc/src/set.rst @@ -254,7 +254,7 @@ fraction of the selected atoms. The actual number of atoms changed will be exactly the requested number. For *type/ratio* the specified fraction (0 <= *fraction* <= 1) determines the number. For *type/subset*, the specified *Nsubset* is the number. An iterative -algorithm is used which insures the correct number of atoms are +algorithm is used which ensures the correct number of atoms are selected, in a perfectly random fashion. Which atoms are selected will change with the number of processors used. These keywords do not allow use of an atom-style variable. diff --git a/doc/src/thermo_modify.rst b/doc/src/thermo_modify.rst index fe6f56488d..3d2c19614e 100644 --- a/doc/src/thermo_modify.rst +++ b/doc/src/thermo_modify.rst @@ -141,7 +141,7 @@ You can always include a divide by the number of atoms in the variable formula if this is not the case. The *flush* keyword invokes a flush operation after thermodynamic info -is written to the screen and log file. This insures the output is +is written to the screen and log file. This ensures the output is updated and not buffered (by the application) even if LAMMPS halts before the simulation completes. Please note that this does not affect buffering by the OS or devices, so you may still lose data in case the diff --git a/doc/src/thermo_style.rst b/doc/src/thermo_style.rst index f9926dd74d..63ad59e553 100644 --- a/doc/src/thermo_style.rst +++ b/doc/src/thermo_style.rst @@ -334,7 +334,7 @@ the number of re-builds that LAMMPS considered potentially the :doc:`neigh_modify ` command), then dangerous reneighborings are those that were triggered on the first timestep atom movement was checked for. If this count is non-zero you may wish -to reduce the delay factor to insure no force interactions are missed +to reduce the delay factor to ensure no force interactions are missed by atoms moving beyond the neighbor skin distance before a rebuild takes place. diff --git a/doc/src/variable.rst b/doc/src/variable.rst index fce5a62a55..31338279ea 100644 --- a/doc/src/variable.rst +++ b/doc/src/variable.rst @@ -1420,7 +1420,7 @@ follows. Also note that the 0-timestep run must actually use and invoke the compute in question (e.g. via :doc:`thermo ` or :doc:`dump ` output) in order for it to enable the compute to be used in a variable after the run. Thus if you are trying to print a -variable that uses a compute you have defined, you can insure it is +variable that uses a compute you have defined, you can ensure it is invoked on the last timestep of the preceding run by including it in thermodynamic output. @@ -1460,7 +1460,7 @@ alter the state of the system between runs, causing a variable to evaluate incorrectly. The solution to this issue is the same as for case (2) above, namely -perform a 0-timestep run before the variable is evaluated to insure +perform a 0-timestep run before the variable is evaluated to ensure the system is up-to-date. For example, this sequence of commands would print a potential energy that reflected the changed pairwise coefficient: diff --git a/doc/src/velocity.rst b/doc/src/velocity.rst index c860e440b8..ee1d546d79 100644 --- a/doc/src/velocity.rst +++ b/doc/src/velocity.rst @@ -246,7 +246,7 @@ freedom (DOFs) is known. Thus it is not possible to compute the target temperature correctly. Second, the assigned velocities may be partially canceled when constraints are first enforced, leading to a different temperature than desired. A workaround for this is to -perform a :doc:`run 0 ` command, which insures all DOFs are +perform a :doc:`run 0 ` command, which ensures all DOFs are accounted for properly, and then rescale the temperature to the desired value before performing a simulation. For example: diff --git a/examples/COUPLE/library/irregular.cpp b/examples/COUPLE/library/irregular.cpp index b822fc859d..654b76498e 100644 --- a/examples/COUPLE/library/irregular.cpp +++ b/examples/COUPLE/library/irregular.cpp @@ -119,7 +119,7 @@ void Irregular::pattern(int n, int *proclist) for (int i = 0; i < nrecv; i++) MPI_Irecv(&recvcount[i],1,MPI_INT,MPI_ANY_SOURCE,0,comm,&request[i]); - // barrier to insure receives are posted + // barrier to ensure receives are posted MPI_Barrier(comm); @@ -128,7 +128,7 @@ void Irregular::pattern(int n, int *proclist) for (int i = 0; i < nsend; i++) MPI_Send(&sendcount[i],1,MPI_INT,sendproc[i],0,comm); - // insure all MPI_ANY_SOURCE messages are received + // ensure all MPI_ANY_SOURCE messages are received // set recvproc if (nrecv) MPI_Waitall(nrecv,request,status); @@ -270,7 +270,7 @@ void Irregular::exchange_same(char *sendbuf, char *recvbuf) char *buf = (char *) memory->smalloc(nsendmax,"buf"); - // barrier to insure receives are posted + // barrier to ensure receives are posted MPI_Barrier(comm); @@ -325,7 +325,7 @@ void Irregular::exchange_varying(char *sendbuf, char *recvbuf) char *buf = (char *) memory->smalloc(nsendmax,"buf"); - // barrier to insure receives are posted + // barrier to ensure receives are posted MPI_Barrier(comm); diff --git a/examples/COUPLE/plugin/liblammpsplugin.h b/examples/COUPLE/plugin/liblammpsplugin.h index ee77fff31e..d0981df44c 100644 --- a/examples/COUPLE/plugin/liblammpsplugin.h +++ b/examples/COUPLE/plugin/liblammpsplugin.h @@ -169,7 +169,7 @@ struct _liblammpsplugin { void (*scatter_subset)(void *, const char *, int, int, int, int *, void *); /* lammps_create_atoms() takes tagint and imageint as args - * the ifdef insures they are compatible with rest of LAMMPS + * the ifdef ensures they are compatible with rest of LAMMPS * caller must match to how LAMMPS library is built */ #ifndef LAMMPS_BIGBIG diff --git a/examples/QM/LATTE/README b/examples/QM/LATTE/README index 3f2d6a0181..8ab40c9c65 100644 --- a/examples/QM/LATTE/README +++ b/examples/QM/LATTE/README @@ -79,7 +79,7 @@ Copy the LAMMPS executable (lmp_mpi or lmp) into this dir as lmp_mpi. Copy the LATTE executable LATTE_DOUBLE into this dir. The run commands below assume you have done this. -(5) Insure LD_LIBRARY_PATH includes the dir where MDI was built in (1) +(5) Ensure LD_LIBRARY_PATH includes the dir where MDI was built in (1) with its libmdi.so file, e.g. mdi/build/MDI_Library. This is needed so when LATTE_DOUBLE runs as an executable it will able to find libmdi.so. diff --git a/examples/pour/in.pour.2d.molecule b/examples/pour/in.pour.2d.molecule index a65c72875f..ce79175662 100644 --- a/examples/pour/in.pour.2d.molecule +++ b/examples/pour/in.pour.2d.molecule @@ -34,7 +34,7 @@ fix ywalls all wall/gran hertz/history 4000.0 NULL 100.0 NULL 0 1 & molecule object molecule.vshape fix 3 all rigid/small molecule mol object -# insure region size + molecule size does not overlap wall +# ensure region size + molecule size does not overlap wall region slab block 3.0 97.0 30 34.5 -0.5 0.5 units box fix ins all pour 500 0 4767548 vol 0.8 10 & diff --git a/examples/pour/log.27Nov18.pour.2d.molecule.g++.1 b/examples/pour/log.27Nov18.pour.2d.molecule.g++.1 index 5eff1843e7..38d3778b01 100644 --- a/examples/pour/log.27Nov18.pour.2d.molecule.g++.1 +++ b/examples/pour/log.27Nov18.pour.2d.molecule.g++.1 @@ -44,7 +44,7 @@ fix 3 all rigid/small molecule mol object 0 rigid bodies with 0 atoms 2.23607 = max distance from body owner to body atom -# insure region size + molecule size does not overlap wall +# ensure region size + molecule size does not overlap wall region slab block 3.0 97.0 30 34.5 -0.5 0.5 units box fix ins all pour 500 0 4767548 vol 0.8 10 region slab mol object rigid 3 diff --git a/examples/pour/log.27Nov18.pour.2d.molecule.g++.4 b/examples/pour/log.27Nov18.pour.2d.molecule.g++.4 index 2fae548aab..397149fb6a 100644 --- a/examples/pour/log.27Nov18.pour.2d.molecule.g++.4 +++ b/examples/pour/log.27Nov18.pour.2d.molecule.g++.4 @@ -44,7 +44,7 @@ fix 3 all rigid/small molecule mol object 0 rigid bodies with 0 atoms 2.23607 = max distance from body owner to body atom -# insure region size + molecule size does not overlap wall +# ensure region size + molecule size does not overlap wall region slab block 3.0 97.0 30 34.5 -0.5 0.5 units box fix ins all pour 500 0 4767548 vol 0.8 10 region slab mol object rigid 3 diff --git a/lib/atc/README b/lib/atc/README index 70a83e5c8f..9a54c814c4 100644 --- a/lib/atc/README +++ b/lib/atc/README @@ -40,7 +40,7 @@ Makefile.lammps is created by the make command, by copying one of the Makefile.lammps.* files. See the EXTRAMAKE setting at the top of the Makefile.* files. -IMPORTANT: You must examine the final Makefile.lammps to insure it is +IMPORTANT: You must examine the final Makefile.lammps to ensure it is correct for your system, else the LAMMPS build will likely fail. Makefile.lammps has settings for 3 variables: diff --git a/lib/awpmd/README b/lib/awpmd/README index 2c7a2aeda0..3f1905d71f 100644 --- a/lib/awpmd/README +++ b/lib/awpmd/README @@ -43,7 +43,7 @@ Makefile.lammps is created by the make command, by copying one of the Makefile.lammps.* files. See the EXTRAMAKE setting at the top of the Makefile.* files. -IMPORTANT: You must examine the final Makefile.lammps to insure it is +IMPORTANT: You must examine the final Makefile.lammps to ensure it is correct for your system, else the LAMMPS build will likely fail. Makefile.lammps has settings for 3 variables: diff --git a/lib/gpu/README b/lib/gpu/README index 79397a7066..ab7032b64d 100644 --- a/lib/gpu/README +++ b/lib/gpu/README @@ -128,12 +128,12 @@ Makefile.lammps is created by the make command, by copying one of the Makefile.lammps.* files. See the EXTRAMAKE setting at the top of the Makefile.* files. -IMPORTANT: You should examine the final Makefile.lammps to insure it is +IMPORTANT: You should examine the final Makefile.lammps to ensure it is correct for your system, else the LAMMPS build can fail. IMPORTANT: If you re-build the library, e.g. for a different precision (see below), you should do a "make clean" first, e.g. make -f -Makefile.linux clean, to insure all previous derived files are removed +Makefile.linux clean, to ensure all previous derived files are removed before the new build is done. NOTE: The system-specific setting LAMMPS_SMALLBIG (default), LAMMPS_BIGBIG, diff --git a/python/lammps/core.py b/python/lammps/core.py index dba7dda4dc..19723a099e 100644 --- a/python/lammps/core.py +++ b/python/lammps/core.py @@ -1204,7 +1204,7 @@ class lammps(object): # dtype = 0 for integer values, 1 for double values # count = number of per-atom valus, 1 for type or charge, 3 for x or f # returned data is a 1d vector - doc how it is ordered? - # NOTE: need to insure are converting to/from correct Python type + # NOTE: need to ensure are converting to/from correct Python type # e.g. for Python list or NumPy or ctypes def gather_atoms(self,name,dtype,count): @@ -1258,7 +1258,7 @@ class lammps(object): # type = 0 for integer values, 1 for double values # count = number of per-atom valus, 1 for type or charge, 3 for x or f # assume data is of correct type and length, as created by gather_atoms() - # NOTE: need to insure are converting to/from correct Python type + # NOTE: need to ensure are converting to/from correct Python type # e.g. for Python list or NumPy or ctypes def scatter_atoms(self,name,dtype,count,data): @@ -1305,7 +1305,7 @@ class lammps(object): # type = 0 for integer values, 1 for double values # count = number of per-atom valus, 1 for type or charge, 3 for x or f # returned data is a 1d vector - doc how it is ordered? - # NOTE: need to insure are converting to/from correct Python type + # NOTE: need to ensure are converting to/from correct Python type # e.g. for Python list or NumPy or ctypes def gather(self,name,dtype,count): if name: name = name.encode() @@ -1354,7 +1354,7 @@ class lammps(object): # type = 0 for integer values, 1 for double values # count = number of per-atom valus, 1 for type or charge, 3 for x or f # assume data is of correct type and length, as created by gather_atoms() - # NOTE: need to insure are converting to/from correct Python type + # NOTE: need to ensure are converting to/from correct Python type # e.g. for Python list or NumPy or ctypes def scatter(self,name,dtype,count,data): @@ -1414,7 +1414,7 @@ class lammps(object): # type = type of each atom (1 to Ntypes) (required) # x = coords of each atom as (N,3) array (required) # v = velocity of each atom as (N,3) array (optional, can be None) - # NOTE: how could we insure are passing correct type to LAMMPS + # NOTE: how could we ensure are passing correct type to LAMMPS # e.g. for Python list or NumPy, etc # ditto for gather_atoms() above diff --git a/src/ADIOS/dump_atom_adios.cpp b/src/ADIOS/dump_atom_adios.cpp index 8e92300591..a807480758 100644 --- a/src/ADIOS/dump_atom_adios.cpp +++ b/src/ADIOS/dump_atom_adios.cpp @@ -153,7 +153,7 @@ void DumpAtomADIOS::write() internal->varAtoms.SetShape({nAtomsGlobal, nColumns}); internal->varAtoms.SetSelection({{startRow, 0}, {nAtomsLocal, nColumns}}); - // insure buf is sized for packing + // ensure buf is sized for packing // adios does not limit per-process data size so nme*size_one is not // constrained to int // if sorting on IDs also request ID list from pack() diff --git a/src/ADIOS/dump_custom_adios.cpp b/src/ADIOS/dump_custom_adios.cpp index be827f507d..f90cc9640e 100644 --- a/src/ADIOS/dump_custom_adios.cpp +++ b/src/ADIOS/dump_custom_adios.cpp @@ -165,7 +165,7 @@ void DumpCustomADIOS::write() internal->varAtoms.SetShape({nAtomsGlobal, nColumns}); internal->varAtoms.SetSelection({{startRow, 0}, {nAtomsLocal, nColumns}}); - // insure filewriter proc can receive everyone's info + // ensure filewriter proc can receive everyone's info // limit nmax*size_one to int since used as arg in MPI_Rsend() below // pack my data into buf // if sorting on IDs also request ID list from pack() diff --git a/src/AMOEBA/atom_vec_amoeba.cpp b/src/AMOEBA/atom_vec_amoeba.cpp index 0907718102..8f48a1e076 100644 --- a/src/AMOEBA/atom_vec_amoeba.cpp +++ b/src/AMOEBA/atom_vec_amoeba.cpp @@ -101,7 +101,7 @@ void AtomVecAmoeba::grow_pointers() void AtomVecAmoeba::pack_restart_pre(int ilocal) { - // insure negative vectors are needed length + // ensure negative vectors are needed length if (bond_per_atom < atom->bond_per_atom) { delete[] bond_negative; diff --git a/src/BOCS/compute_pressure_bocs.cpp b/src/BOCS/compute_pressure_bocs.cpp index db63b4597e..a8bc9596cc 100644 --- a/src/BOCS/compute_pressure_bocs.cpp +++ b/src/BOCS/compute_pressure_bocs.cpp @@ -56,7 +56,7 @@ ComputePressureBocs::ComputePressureBocs(LAMMPS *lmp, int narg, char **arg) : phi_coeff = nullptr; // store temperature ID used by pressure computation - // insure it is valid for temperature computation + // ensure it is valid for temperature computation if (strcmp(arg[3],"NULL") == 0) id_temp = nullptr; else { diff --git a/src/BODY/compute_body_local.cpp b/src/BODY/compute_body_local.cpp index 4fda71afaa..42afa13514 100644 --- a/src/BODY/compute_body_local.cpp +++ b/src/BODY/compute_body_local.cpp @@ -85,7 +85,7 @@ ComputeBodyLocal::~ComputeBodyLocal() void ComputeBodyLocal::init() { - // if non-body particles in group insure only indices 1,2,3 are used + // if non-body particles in group ensure only indices 1,2,3 are used int nonbody = 0; int *mask = atom->mask; diff --git a/src/BPM/atom_vec_bpm_sphere.cpp b/src/BPM/atom_vec_bpm_sphere.cpp index 3d2ced5429..375a33c28d 100644 --- a/src/BPM/atom_vec_bpm_sphere.cpp +++ b/src/BPM/atom_vec_bpm_sphere.cpp @@ -148,7 +148,7 @@ void AtomVecBPMSphere::create_atom_post(int ilocal) void AtomVecBPMSphere::pack_restart_pre(int ilocal) { - // insure bond_negative vector is needed length + // ensure bond_negative vector is needed length if (bond_per_atom < atom->bond_per_atom) { delete[] bond_negative; diff --git a/src/CG-SPICA/pair_lj_spica_coul_long.cpp b/src/CG-SPICA/pair_lj_spica_coul_long.cpp index b95dde5ef5..8b655ea911 100644 --- a/src/CG-SPICA/pair_lj_spica_coul_long.cpp +++ b/src/CG-SPICA/pair_lj_spica_coul_long.cpp @@ -368,7 +368,7 @@ void PairLJSPICACoulLong::init_style() cut_coulsq = cut_coul * cut_coul; - // insure use of KSpace long-range solver, set g_ewald + // ensure use of KSpace long-range solver, set g_ewald if (force->kspace == nullptr) error->all(FLERR, "Pair style requires a KSpace style"); g_ewald = force->kspace->g_ewald; diff --git a/src/CLASS2/pair_lj_class2_coul_long.cpp b/src/CLASS2/pair_lj_class2_coul_long.cpp index 10b42588db..2a3d7a706e 100644 --- a/src/CLASS2/pair_lj_class2_coul_long.cpp +++ b/src/CLASS2/pair_lj_class2_coul_long.cpp @@ -688,7 +688,7 @@ void PairLJClass2CoulLong::init_style() else cut_respa = nullptr; - // insure use of KSpace long-range solver, set g_ewald + // ensure use of KSpace long-range solver, set g_ewald if (force->kspace == nullptr) error->all(FLERR, "Pair style requires a KSpace style"); g_ewald = force->kspace->g_ewald; diff --git a/src/COLLOID/fix_wall_colloid.cpp b/src/COLLOID/fix_wall_colloid.cpp index 02b747a8cc..d21856bc60 100644 --- a/src/COLLOID/fix_wall_colloid.cpp +++ b/src/COLLOID/fix_wall_colloid.cpp @@ -38,7 +38,7 @@ void FixWallColloid::init() if (!atom->sphere_flag) error->all(FLERR,"Fix wall/colloid requires atom style sphere"); - // insure all particles in group are extended particles + // ensure all particles in group are extended particles double *radius = atom->radius; int *mask = atom->mask; diff --git a/src/COLLOID/pair_brownian.cpp b/src/COLLOID/pair_brownian.cpp index 4d78145207..82be043df0 100644 --- a/src/COLLOID/pair_brownian.cpp +++ b/src/COLLOID/pair_brownian.cpp @@ -449,7 +449,7 @@ void PairBrownian::init_style() neighbor->add_request(this); - // insure all particles are finite-size + // ensure all particles are finite-size // for pair hybrid, should limit test to types using the pair style double *radius = atom->radius; diff --git a/src/COLLOID/pair_brownian_poly.cpp b/src/COLLOID/pair_brownian_poly.cpp index 2654410c03..1e04b8dc2a 100644 --- a/src/COLLOID/pair_brownian_poly.cpp +++ b/src/COLLOID/pair_brownian_poly.cpp @@ -325,7 +325,7 @@ void PairBrownianPoly::init_style() if (!atom->sphere_flag) error->all(FLERR,"Pair brownian/poly requires atom style sphere"); - // insure all particles are finite-size + // ensure all particles are finite-size // for pair hybrid, should limit test to types using the pair style double *radius = atom->radius; diff --git a/src/COLLOID/pair_lubricateU_poly.cpp b/src/COLLOID/pair_lubricateU_poly.cpp index b91f7bb730..297c4e1924 100644 --- a/src/COLLOID/pair_lubricateU_poly.cpp +++ b/src/COLLOID/pair_lubricateU_poly.cpp @@ -1133,7 +1133,7 @@ void PairLubricateUPoly::init_style() if (!atom->sphere_flag) error->all(FLERR,"Pair lubricate/poly requires atom style sphere"); - // insure all particles are finite-size + // ensure all particles are finite-size // for pair hybrid, should limit test to types using the pair style double *radius = atom->radius; diff --git a/src/CORESHELL/compute_temp_cs.cpp b/src/CORESHELL/compute_temp_cs.cpp index 49e8a4dd47..c28d52e5b2 100644 --- a/src/CORESHELL/compute_temp_cs.cpp +++ b/src/CORESHELL/compute_temp_cs.cpp @@ -123,7 +123,7 @@ void ComputeTempCS::setup() if (firstflag) { firstflag = 0; - // insure # of core atoms = # of shell atoms + // ensure # of core atoms = # of shell atoms int ncores = group->count(cgroup); nshells = group->count(sgroup); @@ -133,7 +133,7 @@ void ComputeTempCS::setup() // for each C/S pair: // set partner IDs of both atoms if this atom stores bond between them // will set partner IDs for ghost atoms if needed by another proc - // nall loop insures all ghost atom partner IDs are set before reverse comm + // nall loop ensures all ghost atom partner IDs are set before reverse comm int *num_bond = atom->num_bond; tagint **bond_atom = atom->bond_atom; diff --git a/src/DIELECTRIC/pair_coul_long_dielectric.cpp b/src/DIELECTRIC/pair_coul_long_dielectric.cpp index a30bd6e45e..0cce7eacec 100644 --- a/src/DIELECTRIC/pair_coul_long_dielectric.cpp +++ b/src/DIELECTRIC/pair_coul_long_dielectric.cpp @@ -200,7 +200,7 @@ void PairCoulLongDielectric::init_style() cut_coulsq = cut_coul * cut_coul; - // insure use of KSpace long-range solver, set g_ewald + // ensure use of KSpace long-range solver, set g_ewald if (force->kspace == nullptr) error->all(FLERR, "Pair style requires a KSpace style"); g_ewald = force->kspace->g_ewald; diff --git a/src/DIELECTRIC/pair_lj_cut_coul_long_dielectric.cpp b/src/DIELECTRIC/pair_lj_cut_coul_long_dielectric.cpp index ab64d2bd10..97db92a58e 100644 --- a/src/DIELECTRIC/pair_lj_cut_coul_long_dielectric.cpp +++ b/src/DIELECTRIC/pair_lj_cut_coul_long_dielectric.cpp @@ -234,7 +234,7 @@ void PairLJCutCoulLongDielectric::init_style() cut_coulsq = cut_coul * cut_coul; - // insure use of KSpace long-range solver, set g_ewald + // ensure use of KSpace long-range solver, set g_ewald if (force->kspace == nullptr) error->all(FLERR, "Pair style requires a KSpace style"); g_ewald = force->kspace->g_ewald; diff --git a/src/DIELECTRIC/pair_lj_cut_coul_msm_dielectric.cpp b/src/DIELECTRIC/pair_lj_cut_coul_msm_dielectric.cpp index 4bec063e78..fd4d71f9f0 100644 --- a/src/DIELECTRIC/pair_lj_cut_coul_msm_dielectric.cpp +++ b/src/DIELECTRIC/pair_lj_cut_coul_msm_dielectric.cpp @@ -350,7 +350,7 @@ void PairLJCutCoulMSMDielectric::init_style() cut_coulsq = cut_coul * cut_coul; - // insure use of KSpace long-range solver, set g_ewald + // ensure use of KSpace long-range solver, set g_ewald if (force->kspace == nullptr) error->all(FLERR, "Pair style requires a KSpace style"); g_ewald = force->kspace->g_ewald; diff --git a/src/DIPOLE/pair_lj_cut_dipole_long.cpp b/src/DIPOLE/pair_lj_cut_dipole_long.cpp index a1976221d0..0522a7a34d 100644 --- a/src/DIPOLE/pair_lj_cut_dipole_long.cpp +++ b/src/DIPOLE/pair_lj_cut_dipole_long.cpp @@ -445,7 +445,7 @@ void PairLJCutDipoleLong::init_style() if (strcmp(update->unit_style,"electron") == 0) error->all(FLERR,"Cannot (yet) use 'electron' units with dipoles"); - // insure use of KSpace long-range solver, set g_ewald + // ensure use of KSpace long-range solver, set g_ewald if (force->kspace == nullptr) error->all(FLERR,"Pair style requires a KSpace style"); diff --git a/src/DPD-REACT/fix_eos_table.cpp b/src/DPD-REACT/fix_eos_table.cpp index 5e8ecf5536..36bbe4d478 100644 --- a/src/DPD-REACT/fix_eos_table.cpp +++ b/src/DPD-REACT/fix_eos_table.cpp @@ -398,7 +398,7 @@ double FixEOStable::splint(double *xa, double *ya, double *y2a, int n, double x) /* ---------------------------------------------------------------------- calculate internal energy u at temperature t - insure t is between min/max + ensure t is between min/max ------------------------------------------------------------------------- */ void FixEOStable::energy_lookup(double t, double &u) @@ -420,7 +420,7 @@ void FixEOStable::energy_lookup(double t, double &u) } /* ---------------------------------------------------------------------- calculate temperature t at energy u - insure u is between min/max + ensure u is between min/max ------------------------------------------------------------------------- */ void FixEOStable::temperature_lookup(double u, double &t) diff --git a/src/DPD-REACT/pair_multi_lucy.cpp b/src/DPD-REACT/pair_multi_lucy.cpp index db3376fb9f..89263dd445 100644 --- a/src/DPD-REACT/pair_multi_lucy.cpp +++ b/src/DPD-REACT/pair_multi_lucy.cpp @@ -287,7 +287,7 @@ void PairMultiLucy::coeff(int narg, char **arg) else tb->cut = tb->rfile[tb->ninput-1]; // error check on table parameters - // insure cutoff is within table + // ensure cutoff is within table if (tb->ninput <= 1) error->one(FLERR,"Invalid pair table length"); double rlo; diff --git a/src/DPD-REACT/pair_multi_lucy_rx.cpp b/src/DPD-REACT/pair_multi_lucy_rx.cpp index 234cbf5ae2..9620908531 100644 --- a/src/DPD-REACT/pair_multi_lucy_rx.cpp +++ b/src/DPD-REACT/pair_multi_lucy_rx.cpp @@ -397,7 +397,7 @@ void PairMultiLucyRX::coeff(int narg, char **arg) else tb->cut = tb->rfile[tb->ninput-1]; // error check on table parameters - // insure cutoff is within table + // ensure cutoff is within table if (tb->ninput <= 1) error->one(FLERR,"Invalid pair table length"); if (tb->rflag == 0) { diff --git a/src/DPD-REACT/pair_table_rx.cpp b/src/DPD-REACT/pair_table_rx.cpp index dffb57d4bc..0271418048 100644 --- a/src/DPD-REACT/pair_table_rx.cpp +++ b/src/DPD-REACT/pair_table_rx.cpp @@ -350,7 +350,7 @@ void PairTableRX::coeff(int narg, char **arg) else tb->cut = tb->rfile[tb->ninput-1]; // error check on table parameters - // insure cutoff is within table + // ensure cutoff is within table // for BITMAP tables, file values can be in non-ascending order if (tb->ninput <= 1) error->one(FLERR,"Invalid pair table length"); diff --git a/src/DRUDE/pair_lj_cut_thole_long.cpp b/src/DRUDE/pair_lj_cut_thole_long.cpp index 60913dc4f5..cfdf631eb9 100644 --- a/src/DRUDE/pair_lj_cut_thole_long.cpp +++ b/src/DRUDE/pair_lj_cut_thole_long.cpp @@ -374,7 +374,7 @@ void PairLJCutTholeLong::init_style() cut_respa = nullptr; - // insure use of KSpace long-range solver, set g_ewald + // ensure use of KSpace long-range solver, set g_ewald if (force->kspace == nullptr) error->all(FLERR,"Pair style requires a KSpace style"); diff --git a/src/Depend.sh b/src/Depend.sh index 6cf613cde7..10d612f490 100755 --- a/src/Depend.sh +++ b/src/Depend.sh @@ -11,7 +11,7 @@ export LC_ALL # update child packages that depend on the parent, # but only if the child package is already installed -# this is necessary to insure the child package installs +# this is necessary to ensure the child package installs # only child files whose parent package files are now installed # decisions on (un)installing individual child files are made by # the Install.sh script in the child package diff --git a/src/ELECTRODE/pppm_electrode.cpp b/src/ELECTRODE/pppm_electrode.cpp index 7418a052e6..a2161f18e7 100644 --- a/src/ELECTRODE/pppm_electrode.cpp +++ b/src/ELECTRODE/pppm_electrode.cpp @@ -152,7 +152,7 @@ void PPPMElectrode::init() cutoff = *p_cutoff; // if kspace is TIP4P, extract TIP4P params from pair style - // bond/angle are not yet init(), so insure equilibrium request is valid + // bond/angle are not yet init(), so ensure equilibrium request is valid qdist = 0.0; @@ -1539,7 +1539,7 @@ void PPPMElectrode::set_grid_local() // but not vice versa, also want field data communicated from +z proc // to -z proc, but not vice versa // this is accomplished by nzhi_in = nzhi_out on +z end (no ghost cells) - // also insure no other procs use ghost cells beyond +z limit + // also ensure no other procs use ghost cells beyond +z limit // differnet logic for non-tiled vs tiled decomposition if (slabflag == 1) { diff --git a/src/EXTRA-COMPUTE/compute_hexorder_atom.cpp b/src/EXTRA-COMPUTE/compute_hexorder_atom.cpp index ef694ff7da..a10e810e82 100644 --- a/src/EXTRA-COMPUTE/compute_hexorder_atom.cpp +++ b/src/EXTRA-COMPUTE/compute_hexorder_atom.cpp @@ -173,7 +173,7 @@ void ComputeHexOrderAtom::compute_peratom() jlist = firstneigh[i]; jnum = numneigh[i]; - // insure distsq and nearest arrays are long enough + // ensure distsq and nearest arrays are long enough if (jnum > maxneigh) { memory->destroy(distsq); diff --git a/src/EXTRA-COMPUTE/compute_stress_cartesian.cpp b/src/EXTRA-COMPUTE/compute_stress_cartesian.cpp index eb93a31655..bd7b19cced 100644 --- a/src/EXTRA-COMPUTE/compute_stress_cartesian.cpp +++ b/src/EXTRA-COMPUTE/compute_stress_cartesian.cpp @@ -257,7 +257,7 @@ void ComputeStressCartesian::compute_array() // loop over neighbors of my atoms // skip if I or J are not in group // for newton = 0 and J = ghost atom, - // need to insure I,J pair is only output by one proc + // need to ensure I,J pair is only output by one proc // use same itag,jtag logic as in Neighbor::neigh_half_nsq() // for flag = 0, just count pair interactions within force cutoff // for flag = 1, calculate requested output fields diff --git a/src/EXTRA-COMPUTE/compute_stress_cylinder.cpp b/src/EXTRA-COMPUTE/compute_stress_cylinder.cpp index f445b258b1..5b685709a1 100644 --- a/src/EXTRA-COMPUTE/compute_stress_cylinder.cpp +++ b/src/EXTRA-COMPUTE/compute_stress_cylinder.cpp @@ -321,7 +321,7 @@ void ComputeStressCylinder::compute_array() // loop over neighbors of my atoms // skip if I or J are not in group // for newton = 0 and J = ghost atom, - // need to insure I,J pair is only output by one proc + // need to ensure I,J pair is only output by one proc // use same itag,jtag logic as in Neighbor::neigh_half_nsq() // for flag = 0, just count pair interactions within force cutoff // for flag = 1, calculate requested output fields diff --git a/src/EXTRA-COMPUTE/compute_stress_spherical.cpp b/src/EXTRA-COMPUTE/compute_stress_spherical.cpp index 6a6ec4745f..db20ab6706 100644 --- a/src/EXTRA-COMPUTE/compute_stress_spherical.cpp +++ b/src/EXTRA-COMPUTE/compute_stress_spherical.cpp @@ -231,7 +231,7 @@ void ComputeStressSpherical::compute_array() // loop over neighbors of my atoms // skip if I or J are not in group // for newton = 0 and J = ghost atom, - // need to insure I,J pair is only output by one proc + // need to ensure I,J pair is only output by one proc // use same itag,jtag logic as in Neighbor::neigh_half_nsq() // for flag = 0, just count pair interactions within force cutoff // for flag = 1, calculate requested output fields diff --git a/src/EXTRA-DUMP/xdr_compat.cpp b/src/EXTRA-DUMP/xdr_compat.cpp index f2302f3ce7..e29bbe8334 100644 --- a/src/EXTRA-DUMP/xdr_compat.cpp +++ b/src/EXTRA-DUMP/xdr_compat.cpp @@ -653,7 +653,7 @@ static xdr_int32_t * xdrstdio_inline (XDR * /*xdrs*/, int /*len*/) { /* - * Must do some work to implement this: must insure + * Must do some work to implement this: must ensure * enough data in the underlying stdio buffer, * that the buffer is aligned so that we can indirect through a * long *, and stuff this pointer in xdrs->x_buf. Doing diff --git a/src/EXTRA-FIX/fix_wall_region_ees.cpp b/src/EXTRA-FIX/fix_wall_region_ees.cpp index f8cc6776ac..892c1a9ab2 100644 --- a/src/EXTRA-FIX/fix_wall_region_ees.cpp +++ b/src/EXTRA-FIX/fix_wall_region_ees.cpp @@ -167,7 +167,7 @@ void FixWallRegionEES::post_force(int /*vflag*/) int onflag = 0; - // region->match() insures particle is in region or on surface, else error + // region->match() ensures particle is in region or on surface, else error // if returned contact dist r = 0, is on surface, also an error // in COLLOID case, r <= radius is an error diff --git a/src/EXTRA-MOLECULE/dihedral_spherical.cpp b/src/EXTRA-MOLECULE/dihedral_spherical.cpp index c577565792..fc22a4a46c 100644 --- a/src/EXTRA-MOLECULE/dihedral_spherical.cpp +++ b/src/EXTRA-MOLECULE/dihedral_spherical.cpp @@ -133,7 +133,7 @@ static double Phi(double const *x1, //array holding x,y,z coords atom 1 if (dot3(n123, vb34) > 0.0) { phi = -phi; //(Note: Negative dihedral angles are possible only in 3-D.) - phi += MY_2PI; //<- This insure phi is always in the range 0 to 2*PI + phi += MY_2PI; //<- This ensure phi is always in the range 0 to 2*PI } return phi; } // DihedralSpherical::Phi() diff --git a/src/EXTRA-MOLECULE/dihedral_table_cut.cpp b/src/EXTRA-MOLECULE/dihedral_table_cut.cpp index 5a75cb5e34..ce0d431e7c 100644 --- a/src/EXTRA-MOLECULE/dihedral_table_cut.cpp +++ b/src/EXTRA-MOLECULE/dihedral_table_cut.cpp @@ -539,7 +539,7 @@ void DihedralTableCut::coeff(int narg, char **arg) ffile_tmp[i] = tb->ffile[i]; if ((i>0) && (phifile_tmp[i] < phifile_tmp[i-1])) { //There should only be at most one discontinuity, because we have - //insured that the data was sorted before imaging, and because the + //ensured that the data was sorted before imaging, and because the //range of angle values does not exceed 2*PI. i_discontinuity = i; } diff --git a/src/EXTRA-PAIR/pair_coul_slater_long.cpp b/src/EXTRA-PAIR/pair_coul_slater_long.cpp index 4109309345..3f5803af8e 100644 --- a/src/EXTRA-PAIR/pair_coul_slater_long.cpp +++ b/src/EXTRA-PAIR/pair_coul_slater_long.cpp @@ -220,7 +220,7 @@ void PairCoulSlaterLong::init_style() cut_coulsq = cut_coul * cut_coul; - // insure use of KSpace long-range solver, set g_ewald + // ensure use of KSpace long-range solver, set g_ewald if (force->kspace == nullptr) error->all(FLERR,"Pair style requires a KSpace style"); diff --git a/src/EXTRA-PAIR/pair_lj_expand_coul_long.cpp b/src/EXTRA-PAIR/pair_lj_expand_coul_long.cpp index 28b1ff5ea6..a63c41644f 100644 --- a/src/EXTRA-PAIR/pair_lj_expand_coul_long.cpp +++ b/src/EXTRA-PAIR/pair_lj_expand_coul_long.cpp @@ -703,7 +703,7 @@ void PairLJExpandCoulLong::init_style() cut_respa = (dynamic_cast(update->integrate))->cutoff; else cut_respa = nullptr; - // insure use of KSpace long-range solver, set g_ewald + // ensure use of KSpace long-range solver, set g_ewald if (force->kspace == nullptr) error->all(FLERR,"Pair style requires a KSpace style"); diff --git a/src/EXTRA-PAIR/pair_nm_cut_coul_long.cpp b/src/EXTRA-PAIR/pair_nm_cut_coul_long.cpp index 13171c87dd..d68e12c37f 100644 --- a/src/EXTRA-PAIR/pair_nm_cut_coul_long.cpp +++ b/src/EXTRA-PAIR/pair_nm_cut_coul_long.cpp @@ -307,7 +307,7 @@ void PairNMCutCoulLong::init_style() neighbor->add_request(this); cut_coulsq = cut_coul * cut_coul; - // insure use of KSpace long-range solver, set g_ewald + // ensure use of KSpace long-range solver, set g_ewald if (force->kspace == nullptr) error->all(FLERR,"Pair style requires a KSpace style"); diff --git a/src/FEP/pair_coul_long_soft.cpp b/src/FEP/pair_coul_long_soft.cpp index 1607f44b3d..d243e7662f 100644 --- a/src/FEP/pair_coul_long_soft.cpp +++ b/src/FEP/pair_coul_long_soft.cpp @@ -235,7 +235,7 @@ void PairCoulLongSoft::init_style() cut_coulsq = cut_coul * cut_coul; - // insure use of KSpace long-range solver, set g_ewald + // ensure use of KSpace long-range solver, set g_ewald if (force->kspace == nullptr) error->all(FLERR,"Pair style requires a KSpace style"); diff --git a/src/FEP/pair_lj_charmm_coul_long_soft.cpp b/src/FEP/pair_lj_charmm_coul_long_soft.cpp index bd37b88b38..e1c3894790 100644 --- a/src/FEP/pair_lj_charmm_coul_long_soft.cpp +++ b/src/FEP/pair_lj_charmm_coul_long_soft.cpp @@ -722,7 +722,7 @@ void PairLJCharmmCoulLongSoft::init_style() error->all(FLERR,"Pair inner cutoff < Respa interior cutoff"); } else cut_respa = nullptr; - // insure use of KSpace long-range solver, set g_ewald + // ensure use of KSpace long-range solver, set g_ewald if (force->kspace == nullptr) error->all(FLERR,"Pair style requires a KSpace style"); diff --git a/src/FEP/pair_lj_class2_coul_long_soft.cpp b/src/FEP/pair_lj_class2_coul_long_soft.cpp index 40aea52436..e7f928f540 100644 --- a/src/FEP/pair_lj_class2_coul_long_soft.cpp +++ b/src/FEP/pair_lj_class2_coul_long_soft.cpp @@ -283,7 +283,7 @@ void PairLJClass2CoulLongSoft::init_style() cut_coulsq = cut_coul * cut_coul; - // insure use of KSpace long-range solver, set g_ewald + // ensure use of KSpace long-range solver, set g_ewald if (force->kspace == nullptr) error->all(FLERR,"Pair style requires a KSpace style"); diff --git a/src/FEP/pair_lj_cut_coul_long_soft.cpp b/src/FEP/pair_lj_cut_coul_long_soft.cpp index 458d4c3566..20fd052035 100644 --- a/src/FEP/pair_lj_cut_coul_long_soft.cpp +++ b/src/FEP/pair_lj_cut_coul_long_soft.cpp @@ -650,7 +650,7 @@ void PairLJCutCoulLongSoft::init_style() cut_respa = (dynamic_cast(update->integrate))->cutoff; else cut_respa = nullptr; - // insure use of KSpace long-range solver, set g_ewald + // ensure use of KSpace long-range solver, set g_ewald if (force->kspace == nullptr) error->all(FLERR,"Pair style requires a KSpace style"); diff --git a/src/GPU/pair_born_coul_long_cs_gpu.cpp b/src/GPU/pair_born_coul_long_cs_gpu.cpp index 61618ede71..788a46e2cb 100644 --- a/src/GPU/pair_born_coul_long_cs_gpu.cpp +++ b/src/GPU/pair_born_coul_long_cs_gpu.cpp @@ -163,7 +163,7 @@ void PairBornCoulLongCSGPU::init_style() cut_coulsq = cut_coul * cut_coul; - // insure use of KSpace long-range solver, set g_ewald + // ensure use of KSpace long-range solver, set g_ewald if (force->kspace == nullptr) error->all(FLERR, "Pair style requires a KSpace style"); g_ewald = force->kspace->g_ewald; diff --git a/src/GPU/pair_born_coul_long_gpu.cpp b/src/GPU/pair_born_coul_long_gpu.cpp index ba950aca44..629f716fd6 100644 --- a/src/GPU/pair_born_coul_long_gpu.cpp +++ b/src/GPU/pair_born_coul_long_gpu.cpp @@ -156,7 +156,7 @@ void PairBornCoulLongGPU::init_style() cut_coulsq = cut_coul * cut_coul; - // insure use of KSpace long-range solver, set g_ewald + // ensure use of KSpace long-range solver, set g_ewald if (force->kspace == nullptr) error->all(FLERR, "Pair style requires a KSpace style"); g_ewald = force->kspace->g_ewald; diff --git a/src/GPU/pair_buck_coul_long_gpu.cpp b/src/GPU/pair_buck_coul_long_gpu.cpp index a0bb455ad2..ca90b3e869 100644 --- a/src/GPU/pair_buck_coul_long_gpu.cpp +++ b/src/GPU/pair_buck_coul_long_gpu.cpp @@ -153,7 +153,7 @@ void PairBuckCoulLongGPU::init_style() cut_coulsq = cut_coul * cut_coul; - // insure use of KSpace long-range solver, set g_ewald + // ensure use of KSpace long-range solver, set g_ewald if (force->kspace == nullptr) error->all(FLERR, "Pair style requires a KSpace style"); g_ewald = force->kspace->g_ewald; diff --git a/src/GPU/pair_coul_long_cs_gpu.cpp b/src/GPU/pair_coul_long_cs_gpu.cpp index 0e1a80a8a7..921a294721 100644 --- a/src/GPU/pair_coul_long_cs_gpu.cpp +++ b/src/GPU/pair_coul_long_cs_gpu.cpp @@ -150,7 +150,7 @@ void PairCoulLongCSGPU::init_style() cut_coulsq = cut_coul * cut_coul; - // insure use of KSpace long-range solver, set g_ewald + // ensure use of KSpace long-range solver, set g_ewald if (force->kspace == nullptr) error->all(FLERR, "Pair style requires a KSpace style"); g_ewald = force->kspace->g_ewald; diff --git a/src/GPU/pair_coul_long_gpu.cpp b/src/GPU/pair_coul_long_gpu.cpp index d8ce12ea85..0b773882b2 100644 --- a/src/GPU/pair_coul_long_gpu.cpp +++ b/src/GPU/pair_coul_long_gpu.cpp @@ -144,7 +144,7 @@ void PairCoulLongGPU::init_style() cut_coulsq = cut_coul * cut_coul; - // insure use of KSpace long-range solver, set g_ewald + // ensure use of KSpace long-range solver, set g_ewald if (force->kspace == nullptr) error->all(FLERR, "Pair style requires a KSpace style"); g_ewald = force->kspace->g_ewald; diff --git a/src/GPU/pair_eam_alloy_gpu.cpp b/src/GPU/pair_eam_alloy_gpu.cpp index 71e41eb53e..d1d73e415c 100644 --- a/src/GPU/pair_eam_alloy_gpu.cpp +++ b/src/GPU/pair_eam_alloy_gpu.cpp @@ -282,7 +282,7 @@ void PairEAMAlloyGPU::coeff(int narg, char **arg) if (narg != 3 + atom->ntypes) error->all(FLERR, "Incorrect args for pair coefficients"); - // insure I,J args are * * + // ensure I,J args are * * if (strcmp(arg[0], "*") != 0 || strcmp(arg[1], "*") != 0) error->all(FLERR, "Incorrect args for pair coefficients"); diff --git a/src/GPU/pair_eam_fs_gpu.cpp b/src/GPU/pair_eam_fs_gpu.cpp index ff234cfa60..c1a4c74d52 100644 --- a/src/GPU/pair_eam_fs_gpu.cpp +++ b/src/GPU/pair_eam_fs_gpu.cpp @@ -282,7 +282,7 @@ void PairEAMFSGPU::coeff(int narg, char **arg) if (narg != 3 + atom->ntypes) error->all(FLERR, "Incorrect args for pair coefficients"); - // insure I,J args are * * + // ensure I,J args are * * if (strcmp(arg[0], "*") != 0 || strcmp(arg[1], "*") != 0) error->all(FLERR, "Incorrect args for pair coefficients"); diff --git a/src/GPU/pair_lj_charmm_coul_long_gpu.cpp b/src/GPU/pair_lj_charmm_coul_long_gpu.cpp index 997922aa25..5153ea0b37 100644 --- a/src/GPU/pair_lj_charmm_coul_long_gpu.cpp +++ b/src/GPU/pair_lj_charmm_coul_long_gpu.cpp @@ -158,7 +158,7 @@ void PairLJCharmmCoulLongGPU::init_style() double cell_size = sqrt(cut_bothsq) + neighbor->skin; - // insure use of KSpace long-range solver, set g_ewald + // ensure use of KSpace long-range solver, set g_ewald if (force->kspace == nullptr) error->all(FLERR, "Pair style requires a KSpace style"); g_ewald = force->kspace->g_ewald; diff --git a/src/GPU/pair_lj_class2_coul_long_gpu.cpp b/src/GPU/pair_lj_class2_coul_long_gpu.cpp index c27abfd75f..2de9586596 100644 --- a/src/GPU/pair_lj_class2_coul_long_gpu.cpp +++ b/src/GPU/pair_lj_class2_coul_long_gpu.cpp @@ -154,7 +154,7 @@ void PairLJClass2CoulLongGPU::init_style() cut_coulsq = cut_coul * cut_coul; - // insure use of KSpace long-range solver, set g_ewald + // ensure use of KSpace long-range solver, set g_ewald if (force->kspace == nullptr) error->all(FLERR, "Pair style requires a KSpace style"); g_ewald = force->kspace->g_ewald; diff --git a/src/GPU/pair_lj_cut_coul_long_gpu.cpp b/src/GPU/pair_lj_cut_coul_long_gpu.cpp index b195ed9d74..5094bdc7c9 100644 --- a/src/GPU/pair_lj_cut_coul_long_gpu.cpp +++ b/src/GPU/pair_lj_cut_coul_long_gpu.cpp @@ -157,7 +157,7 @@ void PairLJCutCoulLongGPU::init_style() cut_coulsq = cut_coul * cut_coul; - // insure use of KSpace long-range solver, set g_ewald + // ensure use of KSpace long-range solver, set g_ewald if (force->kspace == nullptr) error->all(FLERR, "Pair style requires a KSpace style"); g_ewald = force->kspace->g_ewald; diff --git a/src/GPU/pair_lj_cut_dipole_long_gpu.cpp b/src/GPU/pair_lj_cut_dipole_long_gpu.cpp index 3215715fad..9489a43389 100644 --- a/src/GPU/pair_lj_cut_dipole_long_gpu.cpp +++ b/src/GPU/pair_lj_cut_dipole_long_gpu.cpp @@ -162,7 +162,7 @@ void PairLJCutDipoleLongGPU::init_style() cut_coulsq = cut_coul * cut_coul; - // insure use of KSpace long-range solver, set g_ewald + // ensure use of KSpace long-range solver, set g_ewald if (force->kspace == nullptr) error->all(FLERR, "Pair style requires a KSpace style"); g_ewald = force->kspace->g_ewald; diff --git a/src/GPU/pair_lj_cut_tip4p_long_gpu.cpp b/src/GPU/pair_lj_cut_tip4p_long_gpu.cpp index 0357732106..3830e5dd06 100644 --- a/src/GPU/pair_lj_cut_tip4p_long_gpu.cpp +++ b/src/GPU/pair_lj_cut_tip4p_long_gpu.cpp @@ -168,7 +168,7 @@ void PairLJCutTIP4PLongGPU::init_style() } double cell_size = sqrt(maxcut) + neighbor->skin; - // insure use of KSpace long-range solver, set g_ewald + // ensure use of KSpace long-range solver, set g_ewald if (force->kspace == nullptr) error->all(FLERR, "Pair style requires a KSpace style"); g_ewald = force->kspace->g_ewald; diff --git a/src/GPU/pair_lj_expand_coul_long_gpu.cpp b/src/GPU/pair_lj_expand_coul_long_gpu.cpp index fa97ee013a..c9ffd0ac23 100644 --- a/src/GPU/pair_lj_expand_coul_long_gpu.cpp +++ b/src/GPU/pair_lj_expand_coul_long_gpu.cpp @@ -158,7 +158,7 @@ void PairLJExpandCoulLongGPU::init_style() cut_coulsq = cut_coul * cut_coul; - // insure use of KSpace long-range solver, set g_ewald + // ensure use of KSpace long-range solver, set g_ewald if (force->kspace == nullptr) error->all(FLERR, "Pair style requires a KSpace style"); g_ewald = force->kspace->g_ewald; diff --git a/src/GPU/pair_lj_spica_coul_long_gpu.cpp b/src/GPU/pair_lj_spica_coul_long_gpu.cpp index 0947ca06c8..b315b8cc57 100644 --- a/src/GPU/pair_lj_spica_coul_long_gpu.cpp +++ b/src/GPU/pair_lj_spica_coul_long_gpu.cpp @@ -165,7 +165,7 @@ void PairLJSPICACoulLongGPU::init_style() cut_coulsq = cut_coul * cut_coul; - // insure use of KSpace long-range solver, set g_ewald + // ensure use of KSpace long-range solver, set g_ewald if (force->kspace == nullptr) error->all(FLERR, "Pair style is incompatible with KSpace style"); g_ewald = force->kspace->g_ewald; diff --git a/src/GPU/pppm_gpu.cpp b/src/GPU/pppm_gpu.cpp index a2a2b0eed8..a2c733e7ed 100644 --- a/src/GPU/pppm_gpu.cpp +++ b/src/GPU/pppm_gpu.cpp @@ -124,7 +124,7 @@ void PPPMGPU::init() PPPM::init(); - // insure no conflict with fix balance + // ensure no conflict with fix balance for (int i = 0; i < modify->nfix; i++) if (strcmp(modify->fix[i]->style,"balance") == 0) diff --git a/src/GRANULAR/fix_pour.cpp b/src/GRANULAR/fix_pour.cpp index 86d66b3a0b..93ce81b020 100644 --- a/src/GRANULAR/fix_pour.cpp +++ b/src/GRANULAR/fix_pour.cpp @@ -213,7 +213,7 @@ FixPour::FixPour(LAMMPS *lmp, int narg, char **arg) : // depends on specified volume fraction // volume = volume of insertion region // volume_one = volume of inserted particle (with max possible radius) - // in 3d, insure dy >= 1, for quasi-2d simulations + // in 3d, ensure dy >= 1, for quasi-2d simulations double volume, volume_one = 1.0; @@ -296,7 +296,7 @@ void FixPour::init() region = domain->get_region_by_id(idregion); if (!region) error->all(FLERR, "Fix pour region {} does not exist", idregion); - // insure gravity fix (still) exists + // ensure gravity fix (still) exists // for 3d must point in -z, for 2d must point in -y // else insertion cannot work diff --git a/src/GRANULAR/pair_gran_hertz_history.cpp b/src/GRANULAR/pair_gran_hertz_history.cpp index d79526087a..160b1ef919 100644 --- a/src/GRANULAR/pair_gran_hertz_history.cpp +++ b/src/GRANULAR/pair_gran_hertz_history.cpp @@ -393,7 +393,7 @@ double PairGranHertzHistory::single(int i, int j, int /*itype*/, int /*jtype*/, mi = rmass[i]; mj = rmass[j]; if (fix_rigid) { - // NOTE: insure mass_rigid is current for owned+ghost atoms? + // NOTE: ensure mass_rigid is current for owned+ghost atoms? if (mass_rigid[i] > 0.0) mi = mass_rigid[i]; if (mass_rigid[j] > 0.0) mj = mass_rigid[j]; } diff --git a/src/GRANULAR/pair_gran_hooke.cpp b/src/GRANULAR/pair_gran_hooke.cpp index bb3e0fcd64..5c6a58393f 100644 --- a/src/GRANULAR/pair_gran_hooke.cpp +++ b/src/GRANULAR/pair_gran_hooke.cpp @@ -298,7 +298,7 @@ double PairGranHooke::single(int i, int j, int /*itype*/, int /*jtype*/, double mi = rmass[i]; mj = rmass[j]; if (fix_rigid) { - // NOTE: insure mass_rigid is current for owned+ghost atoms? + // NOTE: ensure mass_rigid is current for owned+ghost atoms? if (mass_rigid[i] > 0.0) mi = mass_rigid[i]; if (mass_rigid[j] > 0.0) mj = mass_rigid[j]; } diff --git a/src/GRANULAR/pair_gran_hooke_history.cpp b/src/GRANULAR/pair_gran_hooke_history.cpp index e9506e8a03..98191e0564 100644 --- a/src/GRANULAR/pair_gran_hooke_history.cpp +++ b/src/GRANULAR/pair_gran_hooke_history.cpp @@ -689,7 +689,7 @@ double PairGranHookeHistory::single(int i, int j, int /*itype*/, int /*jtype*/, mi = rmass[i]; mj = rmass[j]; if (fix_rigid) { - // NOTE: insure mass_rigid is current for owned+ghost atoms? + // NOTE: ensure mass_rigid is current for owned+ghost atoms? if (mass_rigid[i] > 0.0) mi = mass_rigid[i]; if (mass_rigid[j] > 0.0) mj = mass_rigid[j]; } diff --git a/src/INTEL/dihedral_charmm_intel.cpp b/src/INTEL/dihedral_charmm_intel.cpp index 7949680c7e..6c3ae2c927 100644 --- a/src/INTEL/dihedral_charmm_intel.cpp +++ b/src/INTEL/dihedral_charmm_intel.cpp @@ -91,7 +91,7 @@ void DihedralCharmmIntel::compute(int eflag, int vflag, if (vflag_atom) error->all(FLERR,"INTEL package does not support per-atom stress"); - // insure pair->ev_tally() will use 1-4 virial contribution + // ensure pair->ev_tally() will use 1-4 virial contribution if (weightflag && vflag_global == VIRIAL_FDOTR) force->pair->vflag_either = force->pair->vflag_global = 1; diff --git a/src/INTEL/pair_eam_alloy_intel.cpp b/src/INTEL/pair_eam_alloy_intel.cpp index f19534a574..5345785ddc 100644 --- a/src/INTEL/pair_eam_alloy_intel.cpp +++ b/src/INTEL/pair_eam_alloy_intel.cpp @@ -50,7 +50,7 @@ void PairEAMAlloyIntel::coeff(int narg, char **arg) if (narg != 3 + atom->ntypes) error->all(FLERR,"Incorrect args for pair coefficients"); - // insure I,J args are * * + // ensure I,J args are * * if (strcmp(arg[0],"*") != 0 || strcmp(arg[1],"*") != 0) error->all(FLERR,"Incorrect args for pair coefficients"); diff --git a/src/INTEL/pair_eam_fs_intel.cpp b/src/INTEL/pair_eam_fs_intel.cpp index dd2b146808..82bd0cb1e9 100644 --- a/src/INTEL/pair_eam_fs_intel.cpp +++ b/src/INTEL/pair_eam_fs_intel.cpp @@ -50,7 +50,7 @@ void PairEAMFSIntel::coeff(int narg, char **arg) if (narg != 3 + atom->ntypes) error->all(FLERR,"Incorrect args for pair coefficients"); - // insure I,J args are * * + // ensure I,J args are * * if (strcmp(arg[0],"*") != 0 || strcmp(arg[1],"*") != 0) error->all(FLERR,"Incorrect args for pair coefficients"); diff --git a/src/KOKKOS/atom_kokkos.cpp b/src/KOKKOS/atom_kokkos.cpp index 2de65e24fb..0d3063ad4c 100644 --- a/src/KOKKOS/atom_kokkos.cpp +++ b/src/KOKKOS/atom_kokkos.cpp @@ -160,7 +160,7 @@ void AtomKokkos::sort() memory->create(permute, maxnext, "atom:permute"); } - // insure there is one extra atom location at end of arrays for swaps + // ensure there is one extra atom location at end of arrays for swaps if (nlocal == nmax) avec->grow(0); diff --git a/src/KOKKOS/comm_kokkos.cpp b/src/KOKKOS/comm_kokkos.cpp index 6fad33a918..a619a7f603 100644 --- a/src/KOKKOS/comm_kokkos.cpp +++ b/src/KOKKOS/comm_kokkos.cpp @@ -1189,7 +1189,7 @@ void CommKokkos::borders_device() { } } - // insure send/recv buffers are long enough for all forward & reverse comm + // ensure send/recv buffers are long enough for all forward & reverse comm int max = MAX(maxforward*smax,maxreverse*rmax); if (max > maxsend) grow_send_kokkos(max,0); diff --git a/src/KOKKOS/comm_tiled_kokkos.cpp b/src/KOKKOS/comm_tiled_kokkos.cpp index 990b613630..428b4c79d7 100644 --- a/src/KOKKOS/comm_tiled_kokkos.cpp +++ b/src/KOKKOS/comm_tiled_kokkos.cpp @@ -168,8 +168,8 @@ void CommTiledKokkos::reverse_comm(Fix *fix, int size) /* ---------------------------------------------------------------------- reverse communication invoked by a Fix with variable size data - query fix for all pack sizes to insure buf_send is big enough - handshake sizes before irregular comm to insure buf_recv is big enough + query fix for all pack sizes to ensure buf_send is big enough + handshake sizes before irregular comm to ensure buf_recv is big enough NOTE: how to setup one big buf recv with correct offsets ?? ------------------------------------------------------------------------- */ diff --git a/src/KOKKOS/compute_orientorder_atom_kokkos.cpp b/src/KOKKOS/compute_orientorder_atom_kokkos.cpp index fa4dccb0ac..157d41126f 100644 --- a/src/KOKKOS/compute_orientorder_atom_kokkos.cpp +++ b/src/KOKKOS/compute_orientorder_atom_kokkos.cpp @@ -163,7 +163,7 @@ void ComputeOrientOrderAtomKokkos::compute_peratom() copymode = 1; - // insure distsq and nearest arrays are long enough + // ensure distsq and nearest arrays are long enough maxneigh = 0; Kokkos::parallel_reduce("ComputeOrientOrderAtomKokkos::find_max_neighs",inum, FindMaxNumNeighs(k_list), Kokkos::Max(maxneigh)); diff --git a/src/KOKKOS/dihedral_charmm_kokkos.cpp b/src/KOKKOS/dihedral_charmm_kokkos.cpp index 8c2b442856..70a74a4846 100644 --- a/src/KOKKOS/dihedral_charmm_kokkos.cpp +++ b/src/KOKKOS/dihedral_charmm_kokkos.cpp @@ -77,7 +77,7 @@ void DihedralCharmmKokkos::compute(int eflag_in, int vflag_in) ev_init(eflag,vflag,0); - // insure pair->ev_tally() will use 1-4 virial contribution + // ensure pair->ev_tally() will use 1-4 virial contribution if (weightflag && vflag_global == VIRIAL_FDOTR) force->pair->vflag_either = force->pair->vflag_global = 1; diff --git a/src/KOKKOS/min_kokkos.cpp b/src/KOKKOS/min_kokkos.cpp index fcb5a441fb..4e9c9db4e2 100644 --- a/src/KOKKOS/min_kokkos.cpp +++ b/src/KOKKOS/min_kokkos.cpp @@ -359,7 +359,7 @@ void MinKokkos::run(int n) // if early exit from iterate loop: // set update->nsteps to niter for Finish stats to print // set output->next values to this timestep - // call energy_force() to insure vflag is set when forces computed + // call energy_force() to ensure vflag is set when forces computed // output->write does final output for thermo, dump, restart files // add ntimestep to all computes that store invocation times // since are hardwiring call to thermo/dumps and computes may not be ready diff --git a/src/KOKKOS/min_linesearch_kokkos.cpp b/src/KOKKOS/min_linesearch_kokkos.cpp index 04dbb5915d..e8a22f9ddb 100644 --- a/src/KOKKOS/min_linesearch_kokkos.cpp +++ b/src/KOKKOS/min_linesearch_kokkos.cpp @@ -205,7 +205,7 @@ int MinLineSearchKokkos::linemin_quadratic(double eoriginal, double &alpha) // for atom coords, max amount = dmax // for extra per-atom dof, max amount = extra_max[] // for extra global dof, max amount is set by fix - // also insure alphamax <= ALPHA_MAX + // also ensure alphamax <= ALPHA_MAX // else will have to backtrack from huge value when forces are tiny // if all search dir components are already 0.0, exit with error diff --git a/src/KOKKOS/mliap_descriptor_so3_kokkos.cpp b/src/KOKKOS/mliap_descriptor_so3_kokkos.cpp index 177ddff80e..f0122bca11 100644 --- a/src/KOKKOS/mliap_descriptor_so3_kokkos.cpp +++ b/src/KOKKOS/mliap_descriptor_so3_kokkos.cpp @@ -204,7 +204,7 @@ void MLIAPDescriptorSO3Kokkos::compute_force_gradients(class MLIAPDa Kokkos::parallel_for (data->nlistatoms, KOKKOS_LAMBDA (int ii) { const int i = d_iatoms(ii); - // insure rij, inside, wj, and rcutij are of size jnum + // ensure rij, inside, wj, and rcutij are of size jnum const int jnum = d_numneighs(ii); int ij = d_ij(ii); diff --git a/src/KOKKOS/pair_eam_alloy_kokkos.cpp b/src/KOKKOS/pair_eam_alloy_kokkos.cpp index 0be0dffd93..e14b78a36f 100644 --- a/src/KOKKOS/pair_eam_alloy_kokkos.cpp +++ b/src/KOKKOS/pair_eam_alloy_kokkos.cpp @@ -921,7 +921,7 @@ void PairEAMAlloyKokkos::coeff(int narg, char **arg) if (narg != 3 + atom->ntypes) error->all(FLERR,"Incorrect args for pair coefficients"); - // insure I,J args are * * + // ensure I,J args are * * if (strcmp(arg[0],"*") != 0 || strcmp(arg[1],"*") != 0) error->all(FLERR,"Incorrect args for pair coefficients"); diff --git a/src/KOKKOS/pair_eam_fs_kokkos.cpp b/src/KOKKOS/pair_eam_fs_kokkos.cpp index bf0f398e60..811b80e3a0 100644 --- a/src/KOKKOS/pair_eam_fs_kokkos.cpp +++ b/src/KOKKOS/pair_eam_fs_kokkos.cpp @@ -922,7 +922,7 @@ void PairEAMFSKokkos::coeff(int narg, char **arg) if (narg != 3 + atom->ntypes) error->all(FLERR,"Incorrect args for pair coefficients"); - // insure I,J args are * * + // ensure I,J args are * * if (strcmp(arg[0],"*") != 0 || strcmp(arg[1],"*") != 0) error->all(FLERR,"Incorrect args for pair coefficients"); diff --git a/src/KOKKOS/pair_mliap_kokkos.cpp b/src/KOKKOS/pair_mliap_kokkos.cpp index 856492565a..d26b6367f8 100644 --- a/src/KOKKOS/pair_mliap_kokkos.cpp +++ b/src/KOKKOS/pair_mliap_kokkos.cpp @@ -202,7 +202,7 @@ void PairMLIAPKokkos::coeff(int narg, char **arg) { char* type2 = arg[1]; char** elemtypes = &arg[2]; - // insure I,J args are * * + // ensure I,J args are * * if (strcmp(type1,"*") != 0 || strcmp(type2,"*") != 0) error->all(FLERR,"Incorrect args for pair coefficients"); diff --git a/src/KOKKOS/pair_table_rx_kokkos.cpp b/src/KOKKOS/pair_table_rx_kokkos.cpp index b7a1f05ceb..fee6aa8d18 100644 --- a/src/KOKKOS/pair_table_rx_kokkos.cpp +++ b/src/KOKKOS/pair_table_rx_kokkos.cpp @@ -1069,7 +1069,7 @@ void PairTableRXKokkos::coeff(int narg, char **arg) else tb->cut = tb->rfile[tb->ninput-1]; // error check on table parameters - // insure cutoff is within table + // ensure cutoff is within table // for BITMAP tables, file values can be in non-ascending order if (tb->ninput <= 1) error->one(FLERR,"Invalid pair table length"); diff --git a/src/KOKKOS/pppm_kokkos.cpp b/src/KOKKOS/pppm_kokkos.cpp index 46146959a3..d8f4aa8cc3 100644 --- a/src/KOKKOS/pppm_kokkos.cpp +++ b/src/KOKKOS/pppm_kokkos.cpp @@ -192,7 +192,7 @@ void PPPMKokkos::init() cutoff = *p_cutoff; // if kspace is TIP4P, extract TIP4P params from pair style - // bond/angle are not yet init(), so insure equilibrium request is valid + // bond/angle are not yet init(), so ensure equilibrium request is valid qdist = 0.0; diff --git a/src/KSPACE/pair_born_coul_long.cpp b/src/KSPACE/pair_born_coul_long.cpp index cc56ada7e2..d31f655ce0 100644 --- a/src/KSPACE/pair_born_coul_long.cpp +++ b/src/KSPACE/pair_born_coul_long.cpp @@ -375,7 +375,7 @@ void PairBornCoulLong::init_style() cut_coulsq = cut_coul * cut_coul; - // insure use of KSpace long-range solver, set g_ewald + // ensure use of KSpace long-range solver, set g_ewald if (force->kspace == nullptr) error->all(FLERR,"Pair style requires a KSpace style"); diff --git a/src/KSPACE/pair_buck_coul_long.cpp b/src/KSPACE/pair_buck_coul_long.cpp index 0b2cb45b23..1516aab571 100644 --- a/src/KSPACE/pair_buck_coul_long.cpp +++ b/src/KSPACE/pair_buck_coul_long.cpp @@ -363,7 +363,7 @@ void PairBuckCoulLong::init_style() cut_coulsq = cut_coul * cut_coul; - // insure use of KSpace long-range solver, set g_ewald + // ensure use of KSpace long-range solver, set g_ewald if (force->kspace == nullptr) error->all(FLERR,"Pair style requires a KSpace style"); diff --git a/src/KSPACE/pair_coul_long.cpp b/src/KSPACE/pair_coul_long.cpp index 7d3df59584..6b91050e3e 100644 --- a/src/KSPACE/pair_coul_long.cpp +++ b/src/KSPACE/pair_coul_long.cpp @@ -237,7 +237,7 @@ void PairCoulLong::init_style() cut_coulsq = cut_coul * cut_coul; - // insure use of KSpace long-range solver, set g_ewald + // ensure use of KSpace long-range solver, set g_ewald if (force->kspace == nullptr) error->all(FLERR, "Pair style requires a KSpace style"); g_ewald = force->kspace->g_ewald; diff --git a/src/KSPACE/pair_coul_streitz.cpp b/src/KSPACE/pair_coul_streitz.cpp index 67d3466d6a..bd7fd20656 100644 --- a/src/KSPACE/pair_coul_streitz.cpp +++ b/src/KSPACE/pair_coul_streitz.cpp @@ -146,7 +146,7 @@ void PairCoulStreitz::init_style() cut_coulsq = cut_coul * cut_coul; - // insure use of KSpace long-range solver when ewald specified, set g_ewald + // ensure use of KSpace long-range solver when ewald specified, set g_ewald if (ewaldflag) { if (force->kspace == nullptr) diff --git a/src/KSPACE/pair_lj_charmm_coul_long.cpp b/src/KSPACE/pair_lj_charmm_coul_long.cpp index 3d88d914cb..cdb8ead70a 100644 --- a/src/KSPACE/pair_lj_charmm_coul_long.cpp +++ b/src/KSPACE/pair_lj_charmm_coul_long.cpp @@ -734,7 +734,7 @@ void PairLJCharmmCoulLong::init_style() error->all(FLERR,"Pair inner cutoff < Respa interior cutoff"); } else cut_respa = nullptr; - // insure use of KSpace long-range solver, set g_ewald + // ensure use of KSpace long-range solver, set g_ewald if (force->kspace == nullptr) error->all(FLERR,"Pair style requires a KSpace style"); diff --git a/src/KSPACE/pair_lj_charmmfsw_coul_long.cpp b/src/KSPACE/pair_lj_charmmfsw_coul_long.cpp index 98fb162872..fd76d2fc00 100644 --- a/src/KSPACE/pair_lj_charmmfsw_coul_long.cpp +++ b/src/KSPACE/pair_lj_charmmfsw_coul_long.cpp @@ -783,7 +783,7 @@ void PairLJCharmmfswCoulLong::init_style() error->all(FLERR,"Pair inner cutoff < Respa interior cutoff"); } else cut_respa = nullptr; - // insure use of KSpace long-range solver, set g_ewald + // ensure use of KSpace long-range solver, set g_ewald if (force->kspace == nullptr) error->all(FLERR,"Pair style requires a KSpace style"); diff --git a/src/KSPACE/pair_lj_cut_coul_long.cpp b/src/KSPACE/pair_lj_cut_coul_long.cpp index cd4c89bef6..c474816075 100644 --- a/src/KSPACE/pair_lj_cut_coul_long.cpp +++ b/src/KSPACE/pair_lj_cut_coul_long.cpp @@ -673,7 +673,7 @@ void PairLJCutCoulLong::init_style() cut_respa = (dynamic_cast(update->integrate))->cutoff; else cut_respa = nullptr; - // insure use of KSpace long-range solver, set g_ewald + // ensure use of KSpace long-range solver, set g_ewald if (force->kspace == nullptr) error->all(FLERR,"Pair style requires a KSpace style"); diff --git a/src/KSPACE/pppm.cpp b/src/KSPACE/pppm.cpp index 3b1971de92..70f7c8f6b7 100644 --- a/src/KSPACE/pppm.cpp +++ b/src/KSPACE/pppm.cpp @@ -238,7 +238,7 @@ void PPPM::init() cutoff = *p_cutoff; // if kspace is TIP4P, extract TIP4P params from pair style - // bond/angle are not yet init(), so insure equilibrium request is valid + // bond/angle are not yet init(), so ensure equilibrium request is valid qdist = 0.0; diff --git a/src/KSPACE/pppm_disp.cpp b/src/KSPACE/pppm_disp.cpp index f6b95c46c1..84a21b46e6 100644 --- a/src/KSPACE/pppm_disp.cpp +++ b/src/KSPACE/pppm_disp.cpp @@ -361,7 +361,7 @@ void PPPMDisp::init() if (function[0]) qsum_qsq(); // if kspace is TIP4P, extract TIP4P params from pair style - // bond/angle are not yet init(), so insure equilibrium request is valid + // bond/angle are not yet init(), so ensure equilibrium request is valid qdist = 0.0; diff --git a/src/LEPTON/dihedral_lepton.cpp b/src/LEPTON/dihedral_lepton.cpp index 7549d771e0..b9bb934b15 100644 --- a/src/LEPTON/dihedral_lepton.cpp +++ b/src/LEPTON/dihedral_lepton.cpp @@ -509,7 +509,7 @@ double DihedralLepton::get_phi(double const *x1, //array holding x,y,z coords if (dot3(n123, vb34) > 0.0) { phi = -phi; //(Note: Negative dihedral angles are possible only in 3-D.) - phi += MY_2PI; //<- This insures phi is always in the range 0 to 2*PI + phi += MY_2PI; //<- This ensures phi is always in the range 0 to 2*PI } return phi; } diff --git a/src/MACHDYN/fix_smd_wall_surface.cpp b/src/MACHDYN/fix_smd_wall_surface.cpp index 0715990076..facc03d471 100644 --- a/src/MACHDYN/fix_smd_wall_surface.cpp +++ b/src/MACHDYN/fix_smd_wall_surface.cpp @@ -112,7 +112,7 @@ void FixSMDWallSurface::setup(int /*vflag*/) { // set bounds for my proc // if periodic and I am lo/hi proc, adjust bounds by EPSILON - // insures all data atoms will be owned even with round-off + // ensures all data atoms will be owned even with round-off int triclinic = domain->triclinic; diff --git a/src/MANYBODY/pair_adp.cpp b/src/MANYBODY/pair_adp.cpp index 5e7373b4df..6a9cfd201b 100644 --- a/src/MANYBODY/pair_adp.cpp +++ b/src/MANYBODY/pair_adp.cpp @@ -443,7 +443,7 @@ void PairADP::coeff(int narg, char **arg) if (narg != 3 + atom->ntypes) error->all(FLERR,"Incorrect args for pair coefficients"); - // insure I,J args are * * + // ensure I,J args are * * if (strcmp(arg[0],"*") != 0 || strcmp(arg[1],"*") != 0) error->all(FLERR,"Incorrect args for pair coefficients"); diff --git a/src/MANYBODY/pair_airebo.cpp b/src/MANYBODY/pair_airebo.cpp index a78904051d..6f3706380e 100644 --- a/src/MANYBODY/pair_airebo.cpp +++ b/src/MANYBODY/pair_airebo.cpp @@ -177,7 +177,7 @@ void PairAIREBO::coeff(int narg, char **arg) if (narg != 3 + atom->ntypes) error->all(FLERR,"Incorrect args for pair coefficients"); - // insure I,J args are * * + // ensure I,J args are * * if (strcmp(arg[0],"*") != 0 || strcmp(arg[1],"*") != 0) error->all(FLERR,"Incorrect args for pair coefficients"); @@ -278,7 +278,7 @@ double PairAIREBO::init_one(int i, int j) // cutljrebosq = furthest distance from an owned atom a ghost atom can be // to need its REBO neighs computed // interaction = M-K-I-J-L-N with I = owned and J = ghost - // this insures N is in the REBO neigh list of L + // this ensures N is in the REBO neigh list of L // since I-J < rcLJmax and J-L < rmax double cutljrebo = rcLJmax[0][0] + rcmax[0][0]; diff --git a/src/MANYBODY/pair_atm.cpp b/src/MANYBODY/pair_atm.cpp index 663e448a3c..a37da6c10a 100644 --- a/src/MANYBODY/pair_atm.cpp +++ b/src/MANYBODY/pair_atm.cpp @@ -105,7 +105,7 @@ void PairATM::compute(int eflag, int vflag) // must compute each IJK triplet interaction exactly once // by proc that owns the triplet atom with smallest x coord // special logic to break ties if multiple atoms have same x or y coords - // inner two loops for jj=1,Jnum and kk=jj+1,Jnum insure + // inner two loops for jj=1,Jnum and kk=jj+1,Jnum ensure // the pair of other 2 non-minimum-x atoms is only considered once // triplet geometry criteria for calculation: // each pair distance <= cutoff diff --git a/src/MANYBODY/pair_eam_alloy.cpp b/src/MANYBODY/pair_eam_alloy.cpp index ed1d241c73..f5753a60e2 100644 --- a/src/MANYBODY/pair_eam_alloy.cpp +++ b/src/MANYBODY/pair_eam_alloy.cpp @@ -50,7 +50,7 @@ void PairEAMAlloy::coeff(int narg, char **arg) if (narg != 3 + atom->ntypes) error->all(FLERR,"Incorrect args for pair coefficients"); - // insure I,J args are * * + // ensure I,J args are * * if (strcmp(arg[0],"*") != 0 || strcmp(arg[1],"*") != 0) error->all(FLERR,"Incorrect args for pair coefficients"); diff --git a/src/MANYBODY/pair_eam_fs.cpp b/src/MANYBODY/pair_eam_fs.cpp index 019e117f5f..1d58bdad93 100644 --- a/src/MANYBODY/pair_eam_fs.cpp +++ b/src/MANYBODY/pair_eam_fs.cpp @@ -51,7 +51,7 @@ void PairEAMFS::coeff(int narg, char **arg) if (narg != 3 + atom->ntypes) error->all(FLERR,"Incorrect args for pair coefficients"); - // insure I,J args are * * + // ensure I,J args are * * if (strcmp(arg[0],"*") != 0 || strcmp(arg[1],"*") != 0) error->all(FLERR,"Incorrect args for pair coefficients"); diff --git a/src/MANYBODY/pair_eim.cpp b/src/MANYBODY/pair_eim.cpp index a4fd4e6c9f..8a296b9133 100644 --- a/src/MANYBODY/pair_eim.cpp +++ b/src/MANYBODY/pair_eim.cpp @@ -349,7 +349,7 @@ void PairEIM::coeff(int narg, char **arg) if (narg < 5) error->all(FLERR,"Incorrect args for pair coefficients"); - // insure I,J args are * * + // ensure I,J args are * * if (strcmp(arg[0],"*") != 0 || strcmp(arg[1],"*") != 0) error->all(FLERR,"Incorrect args for pair coefficients"); diff --git a/src/MANYBODY/pair_local_density.cpp b/src/MANYBODY/pair_local_density.cpp index 46b14b96ff..71a7e658d2 100644 --- a/src/MANYBODY/pair_local_density.cpp +++ b/src/MANYBODY/pair_local_density.cpp @@ -386,7 +386,7 @@ void PairLocalDensity::coeff(int narg, char **arg) if (narg != 3) error->all(FLERR,"Incorrect args for pair coefficients"); - // insure I,J args are * * + // ensure I,J args are * * if (strcmp(arg[0],"*") != 0 || strcmp(arg[1],"*") != 0) error->all(FLERR,"Incorrect args for pair coefficients"); diff --git a/src/MC/fix_atom_swap.cpp b/src/MC/fix_atom_swap.cpp index 1a39481a47..0ab91cfeb2 100644 --- a/src/MC/fix_atom_swap.cpp +++ b/src/MC/fix_atom_swap.cpp @@ -304,7 +304,7 @@ void FixAtomSwap::pre_exchange() if (next_reneighbor != update->ntimestep) return; - // insure current system is ready to compute energy + // ensure current system is ready to compute energy if (domain->triclinic) domain->x2lamda(atom->nlocal); domain->pbc(); diff --git a/src/MC/fix_bond_break.cpp b/src/MC/fix_bond_break.cpp index 5261fc11a6..6589f93e23 100644 --- a/src/MC/fix_bond_break.cpp +++ b/src/MC/fix_bond_break.cpp @@ -338,7 +338,7 @@ void FixBondBreak::post_integrate() atom->nbonds -= breakcount; // trigger reneighboring if any bonds were broken - // this insures neigh lists will immediately reflect the topology changes + // this ensures neigh lists will immediately reflect the topology changes // done if no bonds broken if (breakcount) next_reneighbor = update->ntimestep; @@ -354,7 +354,7 @@ void FixBondBreak::post_integrate() // even if between owned-ghost or ghost-ghost atoms // finalpartner is now set for owned and ghost atoms so loop over nall // OK if duplicates in broken list due to ghosts duplicating owned atoms - // check J < 0 to insure a broken bond to unknown atom is included + // check J < 0 to ensure a broken bond to unknown atom is included // i.e. bond partner outside of cutoff length nbreak = 0; @@ -382,7 +382,7 @@ void FixBondBreak::post_integrate() } /* ---------------------------------------------------------------------- - insure all atoms 2 hops away from owned atoms are in ghost list + ensure all atoms 2 hops away from owned atoms are in ghost list this allows dihedral 1-2-3-4 to be properly deleted and special list of 1 to be properly updated if I own atom 1, but not 2,3,4, and bond 3-4 is deleted diff --git a/src/MC/fix_bond_create.cpp b/src/MC/fix_bond_create.cpp index b773de0392..adecc9f252 100644 --- a/src/MC/fix_bond_create.cpp +++ b/src/MC/fix_bond_create.cpp @@ -583,7 +583,7 @@ void FixBondCreate::post_integrate() atom->nbonds += createcount; // trigger reneighboring if any bonds were formed - // this insures neigh lists will immediately reflect the topology changes + // this ensures neigh lists will immediately reflect the topology changes // done if any bonds created if (createcount) next_reneighbor = update->ntimestep; @@ -599,7 +599,7 @@ void FixBondCreate::post_integrate() // even if between owned-ghost or ghost-ghost atoms // finalpartner is now set for owned and ghost atoms so loop over nall // OK if duplicates in broken list due to ghosts duplicating owned atoms - // check J < 0 to insure a broken bond to unknown atom is included + // check J < 0 to ensure a broken bond to unknown atom is included // i.e. a bond partner outside of cutoff length ncreate = 0; @@ -624,7 +624,7 @@ void FixBondCreate::post_integrate() } /* ---------------------------------------------------------------------- - insure all atoms 2 hops away from owned atoms are in ghost list + ensure all atoms 2 hops away from owned atoms are in ghost list this allows dihedral 1-2-3-4 to be properly created and special list of 1 to be properly updated if I own atom 1, but not 2,3,4, and bond 3-4 is added diff --git a/src/MC/fix_bond_swap.cpp b/src/MC/fix_bond_swap.cpp index 5d601a0ed2..29d81684dd 100644 --- a/src/MC/fix_bond_swap.cpp +++ b/src/MC/fix_bond_swap.cpp @@ -307,7 +307,7 @@ void FixBondSwap::post_integrate() // inext,jnext must be in fix group // inext,jnext must have same molecule IDs // in use cases above ... - // for case 1: this insures chain length is preserved + // for case 1: this ensures chain length is preserved // for case 2: always satisfied b/c fix group = bond-able atoms // 4 atoms must be unique (no duplicates): inext != jnext, inext != j // already know i != inext, j != jnext diff --git a/src/MC/fix_mol_swap.cpp b/src/MC/fix_mol_swap.cpp index 9fa22542b9..a47cf039d1 100644 --- a/src/MC/fix_mol_swap.cpp +++ b/src/MC/fix_mol_swap.cpp @@ -238,7 +238,7 @@ void FixMolSwap::pre_exchange() if (next_reneighbor != update->ntimestep) return; - // insure current system is ready to compute energy + // ensure current system is ready to compute energy if (domain->triclinic) domain->x2lamda(atom->nlocal); domain->pbc(); diff --git a/src/MDI/mdi_engine.cpp b/src/MDI/mdi_engine.cpp index d866c0fea9..93394e739a 100644 --- a/src/MDI/mdi_engine.cpp +++ b/src/MDI/mdi_engine.cpp @@ -911,7 +911,7 @@ void MDIEngine::evaluate() // incremental: timstepping an MD simulation // non-incremental: e.g. processing snapshots from a dump file // advance system by single step - // insure potential energy and virial are tallied on new step + // ensure potential energy and virial are tallied on new step // check if reneighboing needed // if no, just invoke setup_minimal(0) // if yes, do an irregular->migrate_check() and migrate_atoms() if needed diff --git a/src/MEAM/pair_meam.cpp b/src/MEAM/pair_meam.cpp index f1a628076e..bcfffbe52b 100644 --- a/src/MEAM/pair_meam.cpp +++ b/src/MEAM/pair_meam.cpp @@ -208,7 +208,7 @@ void PairMEAM::coeff(int narg, char **arg) if (narg < 6) error->all(FLERR,"Incorrect args for pair coefficients"); - // insure I,J args are * * + // ensure I,J args are * * if (strcmp(arg[0],"*") != 0 || strcmp(arg[1],"*") != 0) error->all(FLERR,"Incorrect args for pair coefficients"); diff --git a/src/MISC/fix_ipi.cpp b/src/MISC/fix_ipi.cpp index 8f39c2f2d8..9411fa763d 100644 --- a/src/MISC/fix_ipi.cpp +++ b/src/MISC/fix_ipi.cpp @@ -358,7 +358,7 @@ void FixIPI::initial_integrate(int /*vflag*/) } } - // insure atoms are in current box & update box via shrink-wrap + // ensure atoms are in current box & update box via shrink-wrap // has to be be done before invoking Irregular::migrate_atoms() // since it requires atoms be inside simulation box diff --git a/src/ML-IAP/mliap_descriptor_snap.cpp b/src/ML-IAP/mliap_descriptor_snap.cpp index b8f9aa087b..cec03fca76 100644 --- a/src/ML-IAP/mliap_descriptor_snap.cpp +++ b/src/ML-IAP/mliap_descriptor_snap.cpp @@ -73,7 +73,7 @@ void MLIAPDescriptorSNAP::compute_descriptors(class MLIAPData *data) for (int ii = 0; ii < data->nlistatoms; ii++) { const int ielem = data->ielems[ii]; - // insure rij, inside, wj, and rcutij are of size jnum + // ensure rij, inside, wj, and rcutij are of size jnum const int jnum = data->numneighs[ii]; snaptr->grow_rij(jnum); @@ -129,7 +129,7 @@ void MLIAPDescriptorSNAP::compute_forces(class MLIAPData *data) const int i = data->iatoms[ii]; const int ielem = data->ielems[ii]; - // insure rij, inside, wj, and rcutij are of size jnum + // ensure rij, inside, wj, and rcutij are of size jnum const int jnum = data->numneighs[ii]; snaptr->grow_rij(jnum); @@ -200,7 +200,7 @@ void MLIAPDescriptorSNAP::compute_force_gradients(class MLIAPData *data) const int i = data->iatoms[ii]; const int ielem = data->ielems[ii]; - // insure rij, inside, wj, and rcutij are of size jnum + // ensure rij, inside, wj, and rcutij are of size jnum const int jnum = data->numneighs[ii]; snaptr->grow_rij(jnum); @@ -270,7 +270,7 @@ void MLIAPDescriptorSNAP::compute_descriptor_gradients(class MLIAPData *data) for (int ii = 0; ii < data->nlistatoms; ii++) { const int ielem = data->ielems[ii]; - // insure rij, inside, wj, and rcutij are of size jnum + // ensure rij, inside, wj, and rcutij are of size jnum const int jnum = data->numneighs[ii]; snaptr->grow_rij(jnum); diff --git a/src/ML-IAP/mliap_descriptor_so3.cpp b/src/ML-IAP/mliap_descriptor_so3.cpp index 96a589eadd..4f976f06be 100644 --- a/src/ML-IAP/mliap_descriptor_so3.cpp +++ b/src/ML-IAP/mliap_descriptor_so3.cpp @@ -232,7 +232,7 @@ void MLIAPDescriptorSO3::compute_forces(class MLIAPData *data) for (int ii = 0; ii < data->nlistatoms; ii++) { const int i = data->iatoms[ii]; - // insure rij, inside, wj, and rcutij are of size jnum + // ensure rij, inside, wj, and rcutij are of size jnum const int jnum = data->numneighs[ii]; @@ -276,7 +276,7 @@ void MLIAPDescriptorSO3::compute_force_gradients(class MLIAPData *data) for (int ii = 0; ii < data->nlistatoms; ii++) { const int i = data->iatoms[ii]; - // insure rij, inside, wj, and rcutij are of size jnum + // ensure rij, inside, wj, and rcutij are of size jnum const int jnum = data->numneighs[ii]; diff --git a/src/ML-SNAP/compute_grid.cpp b/src/ML-SNAP/compute_grid.cpp index d70344e1fb..2179bb8ebd 100644 --- a/src/ML-SNAP/compute_grid.cpp +++ b/src/ML-SNAP/compute_grid.cpp @@ -186,7 +186,7 @@ void ComputeGrid::set_grid_local() // ixyz lo/hi = inclusive lo/hi bounds of global grid sub-brick I own // if proc owns no grid cells in a dim, then ilo > ihi // if 2 procs share a boundary a grid point is exactly on, - // the 2 equality if tests insure a consistent decision + // the 2 equality if tests ensure a consistent decision // as to which proc owns it double xfraclo, xfrachi, yfraclo, yfrachi, zfraclo, zfrachi; diff --git a/src/ML-SNAP/compute_grid_local.cpp b/src/ML-SNAP/compute_grid_local.cpp index 36c4d25305..0f275a9aae 100644 --- a/src/ML-SNAP/compute_grid_local.cpp +++ b/src/ML-SNAP/compute_grid_local.cpp @@ -175,7 +175,7 @@ void ComputeGridLocal::set_grid_local() // ixyz lo/hi = inclusive lo/hi bounds of global grid sub-brick I own // if proc owns no grid cells in a dim, then ilo > ihi // if 2 procs share a boundary a grid point is exactly on, - // the 2 equality if tests insure a consistent decision + // the 2 equality if tests ensure a consistent decision // as to which proc owns it double xfraclo, xfrachi, yfraclo, yfrachi, zfraclo, zfrachi; diff --git a/src/ML-SNAP/compute_sna_atom.cpp b/src/ML-SNAP/compute_sna_atom.cpp index 1ff01aaa4d..2de25b09b6 100644 --- a/src/ML-SNAP/compute_sna_atom.cpp +++ b/src/ML-SNAP/compute_sna_atom.cpp @@ -275,7 +275,7 @@ void ComputeSNAAtom::compute_peratom() const int* const jlist = firstneigh[i]; const int jnum = numneigh[i]; - // insure rij, inside, and typej are of size jnum + // ensure rij, inside, and typej are of size jnum snaptr->grow_rij(jnum); diff --git a/src/ML-SNAP/compute_sna_grid.cpp b/src/ML-SNAP/compute_sna_grid.cpp index 2e2f0cbb66..4243202545 100644 --- a/src/ML-SNAP/compute_sna_grid.cpp +++ b/src/ML-SNAP/compute_sna_grid.cpp @@ -211,7 +211,7 @@ void ComputeSNAGrid::compute_array() int *const type = atom->type; const int ntotal = atom->nlocal + atom->nghost; - // insure rij, inside, and typej are of size jnum + // ensure rij, inside, and typej are of size jnum snaptr->grow_rij(ntotal); diff --git a/src/ML-SNAP/compute_sna_grid_local.cpp b/src/ML-SNAP/compute_sna_grid_local.cpp index 09c989bffb..1d42a42c05 100644 --- a/src/ML-SNAP/compute_sna_grid_local.cpp +++ b/src/ML-SNAP/compute_sna_grid_local.cpp @@ -210,7 +210,7 @@ void ComputeSNAGridLocal::compute_local() int *const type = atom->type; const int ntotal = atom->nlocal + atom->nghost; - // insure rij, inside, and typej are of size jnum + // ensure rij, inside, and typej are of size jnum snaptr->grow_rij(ntotal); diff --git a/src/ML-SNAP/compute_snad_atom.cpp b/src/ML-SNAP/compute_snad_atom.cpp index 1b4c2f83db..ea9d8bec7f 100644 --- a/src/ML-SNAP/compute_snad_atom.cpp +++ b/src/ML-SNAP/compute_snad_atom.cpp @@ -293,7 +293,7 @@ void ComputeSNADAtom::compute_peratom() // threencoeffq*(atom->type[i]-1); const int typeoffset = 3*nvalues*(atom->type[i]-1); - // insure rij, inside, and typej are of size jnum + // ensure rij, inside, and typej are of size jnum snaptr->grow_rij(jnum); diff --git a/src/ML-SNAP/compute_snap.cpp b/src/ML-SNAP/compute_snap.cpp index 788f1d2675..3141791f6c 100644 --- a/src/ML-SNAP/compute_snap.cpp +++ b/src/ML-SNAP/compute_snap.cpp @@ -389,7 +389,7 @@ void ComputeSnap::compute_array() } } - // insure rij, inside, and typej are of size jnum + // ensure rij, inside, and typej are of size jnum snaptr->grow_rij(jnum); diff --git a/src/ML-SNAP/compute_snav_atom.cpp b/src/ML-SNAP/compute_snav_atom.cpp index 32c328e481..9aacab4381 100644 --- a/src/ML-SNAP/compute_snav_atom.cpp +++ b/src/ML-SNAP/compute_snav_atom.cpp @@ -289,7 +289,7 @@ void ComputeSNAVAtom::compute_peratom() const int typeoffset = 6*nvalues*(atom->type[i]-1); - // insure rij, inside, and typej are of size jnum + // ensure rij, inside, and typej are of size jnum snaptr->grow_rij(jnum); diff --git a/src/ML-SNAP/pair_snap.cpp b/src/ML-SNAP/pair_snap.cpp index c9264d2bba..034f76b13a 100644 --- a/src/ML-SNAP/pair_snap.cpp +++ b/src/ML-SNAP/pair_snap.cpp @@ -126,7 +126,7 @@ void PairSNAP::compute(int eflag, int vflag) jlist = firstneigh[i]; jnum = numneigh[i]; - // insure rij, inside, wj, and rcutij are of size jnum + // ensure rij, inside, wj, and rcutij are of size jnum snaptr->grow_rij(jnum); @@ -299,7 +299,7 @@ void PairSNAP::compute_bispectrum() jlist = list->firstneigh[i]; jnum = list->numneigh[i]; - // insure rij, inside, wj, and rcutij are of size jnum + // ensure rij, inside, wj, and rcutij are of size jnum snaptr->grow_rij(jnum); diff --git a/src/MOFFF/angle_cosine_buck6d.cpp b/src/MOFFF/angle_cosine_buck6d.cpp index fc2a78eae1..dbdf39292e 100644 --- a/src/MOFFF/angle_cosine_buck6d.cpp +++ b/src/MOFFF/angle_cosine_buck6d.cpp @@ -71,7 +71,7 @@ void AngleCosineBuck6d::compute(int eflag, int vflag) eangle = 0.0; ev_init(eflag,vflag); - // insure pair->ev_tally() will use 1-3 virial contribution + // ensure pair->ev_tally() will use 1-3 virial contribution if (vflag_global == VIRIAL_FDOTR) force->pair->vflag_either = force->pair->vflag_global = 1; diff --git a/src/MOFFF/pair_buck6d_coul_gauss_long.cpp b/src/MOFFF/pair_buck6d_coul_gauss_long.cpp index cd4431276e..a750fea084 100644 --- a/src/MOFFF/pair_buck6d_coul_gauss_long.cpp +++ b/src/MOFFF/pair_buck6d_coul_gauss_long.cpp @@ -331,7 +331,7 @@ void PairBuck6dCoulGaussLong::init_style() if (!atom->q_flag) error->all(FLERR,"Pair style buck6d/coul/dsf requires atom attribute q"); - // insure use of KSpace long-range solver, set g_ewald + // ensure use of KSpace long-range solver, set g_ewald if (force->kspace == nullptr) error->all(FLERR,"Pair style requires a KSpace style"); diff --git a/src/MOLECULE/atom_vec_angle.cpp b/src/MOLECULE/atom_vec_angle.cpp index 9342f38617..35a02512d7 100644 --- a/src/MOLECULE/atom_vec_angle.cpp +++ b/src/MOLECULE/atom_vec_angle.cpp @@ -82,7 +82,7 @@ void AtomVecAngle::grow_pointers() void AtomVecAngle::pack_restart_pre(int ilocal) { - // insure negative vectors are needed length + // ensure negative vectors are needed length if (bond_per_atom < atom->bond_per_atom) { delete[] bond_negative; diff --git a/src/MOLECULE/atom_vec_bond.cpp b/src/MOLECULE/atom_vec_bond.cpp index 98f0eff6fa..b8127df80c 100644 --- a/src/MOLECULE/atom_vec_bond.cpp +++ b/src/MOLECULE/atom_vec_bond.cpp @@ -72,7 +72,7 @@ void AtomVecBond::grow_pointers() void AtomVecBond::pack_restart_pre(int ilocal) { - // insure bond_negative vector is needed length + // ensure bond_negative vector is needed length if (bond_per_atom < atom->bond_per_atom) { delete[] bond_negative; diff --git a/src/MOLECULE/atom_vec_full.cpp b/src/MOLECULE/atom_vec_full.cpp index e84abcd119..5e95acb300 100644 --- a/src/MOLECULE/atom_vec_full.cpp +++ b/src/MOLECULE/atom_vec_full.cpp @@ -96,7 +96,7 @@ void AtomVecFull::grow_pointers() void AtomVecFull::pack_restart_pre(int ilocal) { - // insure negative vectors are needed length + // ensure negative vectors are needed length if (bond_per_atom < atom->bond_per_atom) { delete[] bond_negative; diff --git a/src/MOLECULE/atom_vec_molecular.cpp b/src/MOLECULE/atom_vec_molecular.cpp index a818215e23..ec24d78a58 100644 --- a/src/MOLECULE/atom_vec_molecular.cpp +++ b/src/MOLECULE/atom_vec_molecular.cpp @@ -95,7 +95,7 @@ void AtomVecMolecular::grow_pointers() void AtomVecMolecular::pack_restart_pre(int ilocal) { - // insure negative vectors are needed length + // ensure negative vectors are needed length if (bond_per_atom < atom->bond_per_atom) { delete[] bond_negative; diff --git a/src/MOLECULE/bond_quartic.cpp b/src/MOLECULE/bond_quartic.cpp index 60f310ecb7..4c9670447b 100644 --- a/src/MOLECULE/bond_quartic.cpp +++ b/src/MOLECULE/bond_quartic.cpp @@ -64,7 +64,7 @@ void BondQuartic::compute(int eflag, int vflag) ebond = evdwl = sr6 = 0.0; ev_init(eflag, vflag); - // insure pair->ev_tally() will use 1-4 virial contribution + // ensure pair->ev_tally() will use 1-4 virial contribution if (vflag_global == VIRIAL_FDOTR) force->pair->vflag_either = force->pair->vflag_global = 1; diff --git a/src/MOLECULE/bond_table.cpp b/src/MOLECULE/bond_table.cpp index f2d409712e..bf5bbaf19d 100644 --- a/src/MOLECULE/bond_table.cpp +++ b/src/MOLECULE/bond_table.cpp @@ -584,7 +584,7 @@ double BondTable::splint(double *xa, double *ya, double *y2a, int n, double x) /* ---------------------------------------------------------------------- calculate potential u and force f at distance x - insure x is between bond min/max, exit with error if not + ensure x is between bond min/max, exit with error if not ------------------------------------------------------------------------- */ void BondTable::uf_lookup(int type, double x, double &u, double &f) diff --git a/src/MOLECULE/dihedral_charmm.cpp b/src/MOLECULE/dihedral_charmm.cpp index d863c873d4..78ff0c9d08 100644 --- a/src/MOLECULE/dihedral_charmm.cpp +++ b/src/MOLECULE/dihedral_charmm.cpp @@ -76,7 +76,7 @@ void DihedralCharmm::compute(int eflag, int vflag) edihedral = evdwl = ecoul = 0.0; ev_init(eflag, vflag); - // insure pair->ev_tally() will use 1-4 virial contribution + // ensure pair->ev_tally() will use 1-4 virial contribution if (weightflag && vflag_global == VIRIAL_FDOTR) force->pair->vflag_either = force->pair->vflag_global = 1; @@ -357,7 +357,7 @@ void DihedralCharmm::init_style() error->all(FLERR, "Dihedral style charmm must be set to same r-RESPA level as 'outer'"); } - // insure use of CHARMM pair_style if any weight factors are non-zero + // ensure use of CHARMM pair_style if any weight factors are non-zero // set local ptrs to LJ 14 arrays setup by Pair // also verify that the correct 1-4 scaling is set diff --git a/src/MOLECULE/dihedral_charmmfsw.cpp b/src/MOLECULE/dihedral_charmmfsw.cpp index 8e6d9b54c4..a84eee8ade 100644 --- a/src/MOLECULE/dihedral_charmmfsw.cpp +++ b/src/MOLECULE/dihedral_charmmfsw.cpp @@ -79,7 +79,7 @@ void DihedralCharmmfsw::compute(int eflag, int vflag) edihedral = evdwl = ecoul = 0.0; ev_init(eflag, vflag); - // insure pair->ev_tally() will use 1-4 virial contribution + // ensure pair->ev_tally() will use 1-4 virial contribution if (weightflag && vflag_global == VIRIAL_FDOTR) force->pair->vflag_either = force->pair->vflag_global = 1; @@ -376,7 +376,7 @@ void DihedralCharmmfsw::init_style() error->all(FLERR, "Dihedral style charmmfsw must be set to same r-RESPA level as 'outer'"); } - // insure use of CHARMM pair_style if any weight factors are non-zero + // ensure use of CHARMM pair_style if any weight factors are non-zero // set local ptrs to LJ 14 arrays setup by Pair // also verify that the correct 1-4 scaling is set diff --git a/src/MOLECULE/dihedral_table.cpp b/src/MOLECULE/dihedral_table.cpp index c79b188997..fc4c41d3bd 100644 --- a/src/MOLECULE/dihedral_table.cpp +++ b/src/MOLECULE/dihedral_table.cpp @@ -403,8 +403,8 @@ static double Phi(double const *x1, //array holding x,y,z coords atom 1 double phi = acos(cos_phi); if (dot3(n123, vb34) > 0.0) { - phi = -phi; //(Note: Negative dihedral angles are possible only in 3-D.) - phi += MY_2PI; //<- This insure phi is always in the range 0 to 2*PI + phi = -phi; // negative dihedral angles are possible only in 3-D + phi += MY_2PI; // ensure phi is always in the range 0 to 2*PI } return phi; } // DihedralTable::Phi() @@ -806,7 +806,7 @@ void DihedralTable::coeff(int narg, char **arg) ffile_tmp[i] = tb->ffile[i]; if ((i>0) && (phifile_tmp[i] < phifile_tmp[i-1])) { //There should only be at most one discontinuity, because we have - //insured that the data was sorted before imaging, and because the + //ensured that the data was sorted before imaging, and because the //range of angle values does not exceed 2*PI. i_discontinuity = i; } diff --git a/src/MOLFILE/dump_molfile.cpp b/src/MOLFILE/dump_molfile.cpp index 539eee37d7..9b3d0f78b0 100644 --- a/src/MOLFILE/dump_molfile.cpp +++ b/src/MOLFILE/dump_molfile.cpp @@ -212,7 +212,7 @@ void DumpMolfile::write() if (multifile) openfile(); - // insure proc 0 can receive everyone's info + // ensure proc 0 can receive everyone's info // limit nmax*size_one to int since used as arg in MPI_Rsend() below // pack my data into buf // if sorting on IDs also request ID list from pack() diff --git a/src/MPIIO/dump_atom_mpiio.cpp b/src/MPIIO/dump_atom_mpiio.cpp index 28f2981c15..4e0fd47a29 100644 --- a/src/MPIIO/dump_atom_mpiio.cpp +++ b/src/MPIIO/dump_atom_mpiio.cpp @@ -151,7 +151,7 @@ void DumpAtomMPIIO::write() bigint nheader = ntotal; - // insure filewriter proc can receive everyone's info + // ensure filewriter proc can receive everyone's info // limit nmax*size_one to int since used as arg in MPI_Rsend() below // pack my data into buf // if sorting on IDs also request ID list from pack() diff --git a/src/MPIIO/dump_cfg_mpiio.cpp b/src/MPIIO/dump_cfg_mpiio.cpp index 4325010f71..04b962d4c9 100644 --- a/src/MPIIO/dump_cfg_mpiio.cpp +++ b/src/MPIIO/dump_cfg_mpiio.cpp @@ -171,7 +171,7 @@ void DumpCFGMPIIO::write() bigint nheader = ntotal; - // insure filewriter proc can receive everyone's info + // ensure filewriter proc can receive everyone's info // limit nmax*size_one to int since used as arg in MPI_Rsend() below // pack my data into buf // if sorting on IDs also request ID list from pack() diff --git a/src/MPIIO/dump_custom_mpiio.cpp b/src/MPIIO/dump_custom_mpiio.cpp index 0465c8cdad..32e09675a8 100644 --- a/src/MPIIO/dump_custom_mpiio.cpp +++ b/src/MPIIO/dump_custom_mpiio.cpp @@ -154,7 +154,7 @@ void DumpCustomMPIIO::write() bigint nheader = ntotal; - // insure filewriter proc can receive everyone's info + // ensure filewriter proc can receive everyone's info // limit nmax*size_one to int since used as arg in MPI_Rsend() below // pack my data into buf // if sorting on IDs also request ID list from pack() diff --git a/src/MPIIO/dump_xyz_mpiio.cpp b/src/MPIIO/dump_xyz_mpiio.cpp index c24ff80510..f1b00034ab 100644 --- a/src/MPIIO/dump_xyz_mpiio.cpp +++ b/src/MPIIO/dump_xyz_mpiio.cpp @@ -149,7 +149,7 @@ void DumpXYZMPIIO::write() bigint nheader = ntotal; - // insure filewriter proc can receive everyone's info + // ensure filewriter proc can receive everyone's info // limit nmax*size_one to int since used as arg in MPI_Rsend() below // pack my data into buf // if sorting on IDs also request ID list from pack() diff --git a/src/NETCDF/dump_netcdf_mpiio.cpp b/src/NETCDF/dump_netcdf_mpiio.cpp index 6f7a3e0323..0282903d77 100644 --- a/src/NETCDF/dump_netcdf_mpiio.cpp +++ b/src/NETCDF/dump_netcdf_mpiio.cpp @@ -628,8 +628,8 @@ void DumpNetCDFMPIIO::write() for (int i = 0; i < comm->me; i++) blocki += block_sizes[i]; delete[] block_sizes; - // insure buf is sized for packing and communicating - // use nme to insure filewriter proc can receive info from others + // ensure buf is sized for packing and communicating + // use nme to ensure filewriter proc can receive info from others // limit nme*size_one to int since used as arg in MPI calls if (nme > maxbuf) { diff --git a/src/OPENMP/bond_quartic_omp.cpp b/src/OPENMP/bond_quartic_omp.cpp index 5b13d6f014..64ba2aaf77 100644 --- a/src/OPENMP/bond_quartic_omp.cpp +++ b/src/OPENMP/bond_quartic_omp.cpp @@ -46,7 +46,7 @@ void BondQuarticOMP::compute(int eflag, int vflag) { ev_init(eflag,vflag); - // insure pair->ev_tally() will use 1-4 virial contribution + // ensure pair->ev_tally() will use 1-4 virial contribution if (vflag_global == VIRIAL_FDOTR) force->pair->vflag_either = force->pair->vflag_global = 1; diff --git a/src/OPENMP/dihedral_charmm_omp.cpp b/src/OPENMP/dihedral_charmm_omp.cpp index a50f6099d0..e78a3e8919 100644 --- a/src/OPENMP/dihedral_charmm_omp.cpp +++ b/src/OPENMP/dihedral_charmm_omp.cpp @@ -47,7 +47,7 @@ void DihedralCharmmOMP::compute(int eflag, int vflag) { ev_init(eflag,vflag); - // insure pair->ev_tally() will use 1-4 virial contribution + // ensure pair->ev_tally() will use 1-4 virial contribution if (weightflag && vflag_global == VIRIAL_FDOTR) force->pair->vflag_either = force->pair->vflag_global = 1; diff --git a/src/OPENMP/dihedral_table_omp.cpp b/src/OPENMP/dihedral_table_omp.cpp index ebb9e32942..7405ae4a13 100644 --- a/src/OPENMP/dihedral_table_omp.cpp +++ b/src/OPENMP/dihedral_table_omp.cpp @@ -90,7 +90,7 @@ static double Phi(double const *x1, //array holding x,y,z coords atom 1 if (dot3(n123, vb34) > 0.0) { phi = -phi; //(Note: Negative dihedral angles are possible only in 3-D.) - phi += MY_2PI; //<- This insure phi is always in the range 0 to 2*PI + phi += MY_2PI; //<- This ensure phi is always in the range 0 to 2*PI } return phi; } // DihedralTable::Phi() diff --git a/src/OPENMP/pair_eam_alloy_omp.cpp b/src/OPENMP/pair_eam_alloy_omp.cpp index 033640598e..854d5d09e6 100644 --- a/src/OPENMP/pair_eam_alloy_omp.cpp +++ b/src/OPENMP/pair_eam_alloy_omp.cpp @@ -49,7 +49,7 @@ void PairEAMAlloyOMP::coeff(int narg, char **arg) if (narg != 3 + atom->ntypes) error->all(FLERR,"Incorrect args for pair coefficients"); - // insure I,J args are * * + // ensure I,J args are * * if (strcmp(arg[0],"*") != 0 || strcmp(arg[1],"*") != 0) error->all(FLERR,"Incorrect args for pair coefficients"); diff --git a/src/OPENMP/pair_eam_fs_omp.cpp b/src/OPENMP/pair_eam_fs_omp.cpp index 0ad43853dd..fea581bda1 100644 --- a/src/OPENMP/pair_eam_fs_omp.cpp +++ b/src/OPENMP/pair_eam_fs_omp.cpp @@ -49,7 +49,7 @@ void PairEAMFSOMP::coeff(int narg, char **arg) if (narg != 3 + atom->ntypes) error->all(FLERR,"Incorrect args for pair coefficients"); - // insure I,J args are * * + // ensure I,J args are * * if (strcmp(arg[0],"*") != 0 || strcmp(arg[1],"*") != 0) error->all(FLERR,"Incorrect args for pair coefficients"); diff --git a/src/ORIENT/fix_orient_bcc.cpp b/src/ORIENT/fix_orient_bcc.cpp index 3e4c408e78..2d801b0bdc 100644 --- a/src/ORIENT/fix_orient_bcc.cpp +++ b/src/ORIENT/fix_orient_bcc.cpp @@ -258,7 +258,7 @@ void FixOrientBCC::post_force(int /*vflag*/) numneigh = list->numneigh; firstneigh = list->firstneigh; - // insure nbr and order data structures are adequate size + // ensure nbr and order data structures are adequate size if (nall > nmax) { nmax = nall; diff --git a/src/ORIENT/fix_orient_eco.cpp b/src/ORIENT/fix_orient_eco.cpp index 4efdacd090..15d7c407f9 100644 --- a/src/ORIENT/fix_orient_eco.cpp +++ b/src/ORIENT/fix_orient_eco.cpp @@ -237,7 +237,7 @@ void FixOrientECO::post_force(int /* vflag */) { int *numneigh = list->numneigh; int **firstneigh = list->firstneigh; - // insure nbr and order data structures are adequate size + // ensure nbr and order data structures are adequate size if (nall > nmax) { nmax = nall; memory->destroy(nbr); diff --git a/src/ORIENT/fix_orient_fcc.cpp b/src/ORIENT/fix_orient_fcc.cpp index 5f0c62a5d6..cdb3fd689d 100644 --- a/src/ORIENT/fix_orient_fcc.cpp +++ b/src/ORIENT/fix_orient_fcc.cpp @@ -255,7 +255,7 @@ void FixOrientFCC::post_force(int /*vflag*/) numneigh = list->numneigh; firstneigh = list->firstneigh; - // insure nbr and order data structures are adequate size + // ensure nbr and order data structures are adequate size if (nall > nmax) { nmax = nall; diff --git a/src/REAXFF/pair_reaxff.cpp b/src/REAXFF/pair_reaxff.cpp index ef859a0cda..d0713308c0 100644 --- a/src/REAXFF/pair_reaxff.cpp +++ b/src/REAXFF/pair_reaxff.cpp @@ -282,7 +282,7 @@ void PairReaxFF::coeff(int nargs, char **args) if (nargs != 3 + atom->ntypes) error->all(FLERR,"Incorrect args for pair coefficients"); - // insure I,J args are * * + // ensure I,J args are * * if (strcmp(args[0],"*") != 0 || strcmp(args[1],"*") != 0) error->all(FLERR,"Incorrect args for pair coefficients"); diff --git a/src/REPLICA/fix_hyper_local.cpp b/src/REPLICA/fix_hyper_local.cpp index 0ed3c14451..d0cfc4bb01 100644 --- a/src/REPLICA/fix_hyper_local.cpp +++ b/src/REPLICA/fix_hyper_local.cpp @@ -1058,7 +1058,7 @@ void FixHyperLocal::build_bond_list(int natom) for (i = 0; i < nlocal; i++) numbond[i] = 0; // trigger neighbor list builds for both lists - // insure the I loops in both are from 1 to nlocal + // ensure the I loops in both are from 1 to nlocal neighbor->build_one(listfull); neighbor->build_one(listhalf); diff --git a/src/REPLICA/neb.cpp b/src/REPLICA/neb.cpp index dfa39761ab..94b1f860bd 100644 --- a/src/REPLICA/neb.cpp +++ b/src/REPLICA/neb.cpp @@ -293,7 +293,7 @@ void NEB::run() // perform regular NEB for n1steps or until replicas converge // retrieve PE values from fix NEB and print every nevery iterations // break out of while loop early if converged - // damped dynamic min styles insure all replicas converge together + // damped dynamic min styles ensure all replicas converge together timer->init(); timer->barrier_start(); @@ -391,7 +391,7 @@ void NEB::run() // perform climbing NEB for n2steps or until replicas converge // retrieve PE values from fix NEB and print every nevery iterations // break induced if converged - // damped dynamic min styles insure all replicas converge together + // damped dynamic min styles ensure all replicas converge together timer->init(); timer->barrier_start(); diff --git a/src/REPLICA/prd.cpp b/src/REPLICA/prd.cpp index f1af019fb2..7a662c1714 100644 --- a/src/REPLICA/prd.cpp +++ b/src/REPLICA/prd.cpp @@ -252,7 +252,7 @@ void PRD::command(int narg, char **arg) // store hot state and quenched event for replica 0 // use share_event() to copy that info to all replicas - // this insures all start from same place + // this ensures all start from same place // need this line if quench() does only setup_minimal() // update->minimize->setup(); @@ -692,7 +692,7 @@ void PRD::share_event(int ireplica, int flag, int decrement) // dump snapshot of quenched coords, only on replica 0 // must reneighbor and compute forces before dumping // since replica 0 possibly has new state from another replica - // addstep_compute_all insures eng/virial are calculated if needed + // addstep_compute_all ensures eng/virial are calculated if needed if (output->ndump && universe->iworld == 0) { timer->barrier_start(); diff --git a/src/REPLICA/tad.cpp b/src/REPLICA/tad.cpp index da4a3b1355..d89cbe80ba 100644 --- a/src/REPLICA/tad.cpp +++ b/src/REPLICA/tad.cpp @@ -510,7 +510,7 @@ void TAD::log_event(int ievent) // dump snapshot of quenched coords // must reneighbor and compute forces before dumping - // addstep_compute_all insures eng/virial are calculated if needed + // addstep_compute_all ensures eng/virial are calculated if needed if (output->ndump && universe->iworld == 0) { timer->barrier_start(); diff --git a/src/REPLICA/verlet_split.cpp b/src/REPLICA/verlet_split.cpp index dbb91a95be..f23076abe5 100644 --- a/src/REPLICA/verlet_split.cpp +++ b/src/REPLICA/verlet_split.cpp @@ -458,7 +458,7 @@ void VerletSplit::rk_setup() // setup qdisp, xsize, xdisp based on qsize // only needed by Kspace proc // set Kspace nlocal to sum of Rspace nlocals - // insure Kspace atom arrays are large enough + // ensure Kspace atom arrays are large enough if (!master) { qsize[0] = qdisp[0] = xsize[0] = xdisp[0] = 0; diff --git a/src/RIGID/fix_rigid.cpp b/src/RIGID/fix_rigid.cpp index 4ea43cf6c8..4714583cbf 100644 --- a/src/RIGID/fix_rigid.cpp +++ b/src/RIGID/fix_rigid.cpp @@ -766,7 +766,7 @@ void FixRigid::init() } /* ---------------------------------------------------------------------- - invoke pre_neighbor() to insure body xcmimage flags are reset + invoke pre_neighbor() to ensure body xcmimage flags are reset needed if Verlet::setup::pbc() has remapped/migrated atoms for 2nd run ------------------------------------------------------------------------- */ diff --git a/src/RIGID/fix_rigid_small.cpp b/src/RIGID/fix_rigid_small.cpp index f0449a00ba..089c644f1e 100644 --- a/src/RIGID/fix_rigid_small.cpp +++ b/src/RIGID/fix_rigid_small.cpp @@ -595,7 +595,7 @@ void FixRigidSmall::init() be computable if contain overlapping particles setup_bodies_static() reads inpfile itself. cannot do this until now, b/c requires comm->setup() to have setup stencil - invoke pre_neighbor() to insure body xcmimage flags are reset + invoke pre_neighbor() to ensure body xcmimage flags are reset needed if Verlet::setup::pbc() has remapped/migrated atoms for 2nd run setup_bodies_static() invokes pre_neighbor itself ------------------------------------------------------------------------- */ diff --git a/src/RIGID/fix_shake.cpp b/src/RIGID/fix_shake.cpp index e4a48e62d9..fb4ddfa221 100644 --- a/src/RIGID/fix_shake.cpp +++ b/src/RIGID/fix_shake.cpp @@ -426,7 +426,7 @@ void FixShake::init() MPI_Allreduce(&flag,&flag_all,1,MPI_INT,MPI_MAX,world); if (flag_all) error->all(FLERR,"Fix {} angles have different bond types", style); - // insure all procs have bond types + // ensure all procs have bond types MPI_Allreduce(&bond1_type,&flag_all,1,MPI_INT,MPI_MAX,world); bond1_type = flag_all; diff --git a/src/SPIN/neb_spin.cpp b/src/SPIN/neb_spin.cpp index fa42fc7a57..e7ef9ff7ea 100644 --- a/src/SPIN/neb_spin.cpp +++ b/src/SPIN/neb_spin.cpp @@ -243,7 +243,7 @@ void NEBSpin::run() // perform regular NEBSpin for n1steps or until replicas converge // retrieve PE values from fix NEBSpin and print every nevery iterations // break out of while loop early if converged - // damped dynamic min styles insure all replicas converge together + // damped dynamic min styles ensure all replicas converge together timer->init(); timer->barrier_start(); @@ -331,7 +331,7 @@ void NEBSpin::run() // perform climbing NEBSpin for n2steps or until replicas converge // retrieve PE values from fix NEBSpin and print every nevery iterations // break induced if converged - // damped dynamic min styles insure all replicas converge together + // damped dynamic min styles ensure all replicas converge together timer->init(); timer->barrier_start(); diff --git a/src/SPIN/pair_spin_dipole_long.cpp b/src/SPIN/pair_spin_dipole_long.cpp index b125d2b49a..849d5c4a9d 100644 --- a/src/SPIN/pair_spin_dipole_long.cpp +++ b/src/SPIN/pair_spin_dipole_long.cpp @@ -132,7 +132,7 @@ void PairSpinDipoleLong::init_style() { PairSpin::init_style(); - // insure use of KSpace long-range solver, set g_ewald + // ensure use of KSpace long-range solver, set g_ewald if (force->kspace == nullptr) error->all(FLERR,"Pair style requires a KSpace style"); diff --git a/src/SRD/fix_srd.cpp b/src/SRD/fix_srd.cpp index 0822b4a9f9..74f9ea8241 100644 --- a/src/SRD/fix_srd.cpp +++ b/src/SRD/fix_srd.cpp @@ -608,7 +608,7 @@ void FixSRD::pre_neighbor() // map each wall to search bins it covers, up to non-periodic boundary // if wall moves, add walltrigger to its position - // this insures it is added to all search bins it may move into + // this ensures it is added to all search bins it may move into // may not overlap any of my search bins if (wallexist) { diff --git a/src/STUBS/Makefile b/src/STUBS/Makefile index c9b6fdb65a..4dbab93f21 100644 --- a/src/STUBS/Makefile +++ b/src/STUBS/Makefile @@ -22,7 +22,7 @@ OBJ = $(SRC:.cpp=.o) # System-specific settings CC = g++ -CCFLAGS = -O -fPIC -I. # add -I to insure mpi.h from this dir is included +CCFLAGS = -O -fPIC -I. # add -I to ensure mpi.h from this dir is included ARCHIVE = ar ARCHFLAG = rs diff --git a/src/VTK/dump_vtk.cpp b/src/VTK/dump_vtk.cpp index 4b26086c3b..a188a1f060 100644 --- a/src/VTK/dump_vtk.cpp +++ b/src/VTK/dump_vtk.cpp @@ -927,8 +927,8 @@ void DumpVTK::write() if (filewriter) write_header(nheader); - // insure buf is sized for packing and communicating - // use nmax to insure filewriter proc can receive info from others + // ensure buf is sized for packing and communicating + // use nmax to ensure filewriter proc can receive info from others // limit nmax*size_one to int since used as arg in MPI calls if (nmax > maxbuf) { @@ -939,7 +939,7 @@ void DumpVTK::write() memory->create(buf,maxbuf*size_one,"dump:buf"); } - // insure ids buffer is sized for sorting + // ensure ids buffer is sized for sorting if (sort_flag && sortcol == 0 && nmax > maxids) { maxids = nmax; diff --git a/src/YAFF/pair_lj_switch3_coulgauss_long.cpp b/src/YAFF/pair_lj_switch3_coulgauss_long.cpp index 0aed883dd6..5266901318 100644 --- a/src/YAFF/pair_lj_switch3_coulgauss_long.cpp +++ b/src/YAFF/pair_lj_switch3_coulgauss_long.cpp @@ -335,7 +335,7 @@ void PairLJSwitch3CoulGaussLong::init_style() if (truncw>0.0) truncwi = 1.0/truncw; else truncwi = 0.0; - // insure use of KSpace long-range solver, set g_ewald + // ensure use of KSpace long-range solver, set g_ewald if (force->kspace == nullptr) error->all(FLERR,"Pair style requires a KSpace style"); diff --git a/src/YAFF/pair_mm3_switch3_coulgauss_long.cpp b/src/YAFF/pair_mm3_switch3_coulgauss_long.cpp index e68d53cb21..96e4e4c35f 100644 --- a/src/YAFF/pair_mm3_switch3_coulgauss_long.cpp +++ b/src/YAFF/pair_mm3_switch3_coulgauss_long.cpp @@ -337,7 +337,7 @@ void PairMM3Switch3CoulGaussLong::init_style() if (truncw>0.0) truncwi = 1.0/truncw; else truncwi = 0.0; - // insure use of KSpace long-range solver, set g_ewald + // ensure use of KSpace long-range solver, set g_ewald if (force->kspace == nullptr) error->all(FLERR,"Pair style requires a KSpace style"); diff --git a/src/atom.cpp b/src/atom.cpp index d0c2a710c2..480a779e68 100644 --- a/src/atom.cpp +++ b/src/atom.cpp @@ -1065,7 +1065,7 @@ void Atom::data_atoms(int n, char *buf, tagint id_offset, tagint mol_offset, *next = '\n'; // set bounds for my proc // if periodic and I am lo/hi proc, adjust bounds by EPSILON - // insures all data atoms will be owned even with round-off + // ensures all data atoms will be owned even with round-off int triclinic = domain->triclinic; @@ -2201,7 +2201,7 @@ void Atom::add_label_map() void Atom::first_reorder() { - // insure there is one extra atom location at end of arrays for swaps + // ensure there is one extra atom location at end of arrays for swaps if (nlocal == nmax) avec->grow(0); @@ -2252,7 +2252,7 @@ void Atom::sort() memory->create(permute,maxnext,"atom:permute"); } - // insure there is one extra atom location at end of arrays for swaps + // ensure there is one extra atom location at end of arrays for swaps if (nlocal == nmax) avec->grow(0); diff --git a/src/balance.cpp b/src/balance.cpp index ac609cce5d..10a3c320c5 100644 --- a/src/balance.cpp +++ b/src/balance.cpp @@ -255,7 +255,7 @@ void Balance::command(int narg, char **arg) options(iarg,narg,arg); if (wtflag) weight_storage(nullptr); - // insure particles are in current box & update box via shrink-wrap + // ensure particles are in current box & update box via shrink-wrap // init entire system since comm->setup is done // comm::init needs neighbor::init needs pair::init needs kspace::init, etc // must reset atom map after exchange() since it clears it @@ -1073,8 +1073,8 @@ int Balance::adjust(int n, double *split) double fraction; // reset lo/hi based on current sum and splits - // insure lo is monotonically increasing, ties are OK - // insure hi is monotonically decreasing, ties are OK + // ensure lo is monotonically increasing, ties are OK + // ensure hi is monotonically decreasing, ties are OK // this effectively uses info from nearby splits // to possibly tighten bounds on lo/hi diff --git a/src/bond.cpp b/src/bond.cpp index 08fb36a75f..943784427a 100644 --- a/src/bond.cpp +++ b/src/bond.cpp @@ -400,7 +400,7 @@ void Bond::write_file(int narg, char **arg) } // initialize potentials before evaluating bond potential - // insures all bond coeffs are set and force constants + // ensures all bond coeffs are set and force constants // also initialize neighbor so that neighbor requests are processed // NOTE: might be safest to just do lmp->init() diff --git a/src/change_box.cpp b/src/change_box.cpp index 1cef7c96a5..eb7ce7f136 100644 --- a/src/change_box.cpp +++ b/src/change_box.cpp @@ -204,7 +204,7 @@ void ChangeBox::command(int narg, char **arg) else scale[0] = scale[1] = scale[2] = 1.0; // perform sequence of operations - // first insure atoms are in current box & update box via shrink-wrap + // first ensure atoms are in current box & update box via shrink-wrap // no exchange() since doesn't matter if atoms are assigned to correct procs // save current box state so can remap atoms from it, if requested diff --git a/src/comm_brick.cpp b/src/comm_brick.cpp index 5e4e83cda7..921286a3da 100644 --- a/src/comm_brick.cpp +++ b/src/comm_brick.cpp @@ -397,7 +397,7 @@ void CommBrick::setup() // recvproc = proc to recv from at each swap // for mode SINGLE: // slablo/slabhi = boundaries for slab of atoms to send at each swap - // use -BIG/midpt/BIG to insure all atoms included even if round-off occurs + // use -BIG/midpt/BIG to ensure all atoms included even if round-off occurs // if round-off, atoms recvd across PBC can be < or > than subbox boundary // note that borders() only loops over subset of atoms during each swap // treat all as PBC here, non-PBC is handled in borders() via r/s need[][] @@ -668,7 +668,7 @@ void CommBrick::exchange() atom->nghost = 0; atom->avec->clear_bonus(); - // insure send buf has extra space for a single atom + // ensure send buf has extra space for a single atom // only need to reset if a fix can dynamically add to size of single atom if (maxexchange_fix_dynamic) { @@ -966,7 +966,7 @@ void CommBrick::borders() error->one(FLERR,"Per-processor number of atoms is too large for " "molecular neighbor lists"); - // insure send/recv buffers are long enough for all forward & reverse comm + // ensure send/recv buffers are long enough for all forward & reverse comm int max = MAX(maxforward*smax,maxreverse*rmax); if (max > maxsend) grow_send(max,0); @@ -1212,8 +1212,8 @@ void CommBrick::reverse_comm(Fix *fix, int size) /* ---------------------------------------------------------------------- reverse communication invoked by a Fix with variable size data - query fix for pack size to insure buf_send is big enough - handshake sizes before each Irecv/Send to insure buf_recv is big enough + query fix for pack size to ensure buf_send is big enough + handshake sizes before each Irecv/Send to ensure buf_recv is big enough ------------------------------------------------------------------------- */ void CommBrick::reverse_comm_variable(Fix *fix) @@ -1413,7 +1413,7 @@ void CommBrick::forward_comm_array(int nsize, double **array) double *buf; MPI_Request request; - // insure send/recv bufs are big enough for nsize + // ensure send/recv bufs are big enough for nsize // based on smax/rmax from most recent borders() invocation if (nsize > maxforward) { diff --git a/src/comm_tiled.cpp b/src/comm_tiled.cpp index 517b48c9a1..4f6dac2b5e 100644 --- a/src/comm_tiled.cpp +++ b/src/comm_tiled.cpp @@ -633,7 +633,7 @@ void CommTiled::setup() // overlap = list of procs that touch my sub-box in idim // proc can appear twice in list if touches in both directions - // 2nd add-to-list checks to insure each proc appears exactly once + // 2nd add-to-list checks to ensure each proc appears exactly once noverlap = 0; iswap = 2*idim; @@ -904,7 +904,7 @@ void CommTiled::exchange() atom->nghost = 0; atom->avec->clear_bonus(); - // insure send buf has extra space for a single atom + // ensure send buf has extra space for a single atom // only need to reset if a fix can dynamically add to size of single atom if (maxexchange_fix_dynamic) { @@ -1249,7 +1249,7 @@ void CommTiled::borders() } rmaxall = MAX(rmaxall,ncountall); - // insure send/recv buffers are large enough for this border comm swap + // ensure send/recv buffers are large enough for this border comm swap if (smaxone*size_border > maxsend) grow_send(smaxone*size_border,0); if (rmaxall*size_border > maxrecv) grow_recv(rmaxall*size_border); @@ -1329,7 +1329,7 @@ void CommTiled::borders() if ((atom->molecular != Atom::ATOMIC) && ((atom->nlocal + atom->nghost) > NEIGHMASK)) error->one(FLERR,"Per-processor number of atoms is too large for molecular neighbor lists"); - // insure send/recv buffers are long enough for all forward & reverse comm + // ensure send/recv buffers are long enough for all forward & reverse comm // send buf is for one forward or reverse sends to one proc // recv buf is for all forward or reverse recvs in one swap @@ -1605,8 +1605,8 @@ void CommTiled::reverse_comm(Fix *fix, int size) /* ---------------------------------------------------------------------- reverse communication invoked by a Fix with variable size data - query fix for all pack sizes to insure buf_send is big enough - handshake sizes before irregular comm to insure buf_recv is big enough + query fix for all pack sizes to ensure buf_send is big enough + handshake sizes before irregular comm to ensure buf_recv is big enough NOTE: how to setup one big buf recv with correct offsets ?? ------------------------------------------------------------------------- */ @@ -1790,7 +1790,7 @@ void CommTiled::forward_comm_array(int nsize, double **array) { int i,j,k,m,iatom,last,irecv,nsend,nrecv; - // insure send/recv bufs are big enough for nsize + // ensure send/recv bufs are big enough for nsize // based on smaxone/rmaxall from most recent borders() invocation if (nsize > maxforward) { diff --git a/src/compute_aggregate_atom.cpp b/src/compute_aggregate_atom.cpp index 9298a17530..05526494c0 100644 --- a/src/compute_aggregate_atom.cpp +++ b/src/compute_aggregate_atom.cpp @@ -120,7 +120,7 @@ void ComputeAggregateAtom::compute_peratom() else neighbor->build_one(list); - // if group is dynamic, insure ghost atom masks are current + // if group is dynamic, ensure ghost atom masks are current if (group->dynamic[igroup]) { commflag = 0; diff --git a/src/compute_angmom_chunk.cpp b/src/compute_angmom_chunk.cpp index 12489920fc..3715bb4def 100644 --- a/src/compute_angmom_chunk.cpp +++ b/src/compute_angmom_chunk.cpp @@ -166,7 +166,7 @@ void ComputeAngmomChunk::compute_array() /* ---------------------------------------------------------------------- lock methods: called by fix ave/time - these methods insure vector/array size is locked for Nfreq epoch + these methods ensure vector/array size is locked for Nfreq epoch by passing lock info along to compute chunk/atom ------------------------------------------------------------------------- */ diff --git a/src/compute_centro_atom.cpp b/src/compute_centro_atom.cpp index e9edc97d71..ae6ef4901f 100644 --- a/src/compute_centro_atom.cpp +++ b/src/compute_centro_atom.cpp @@ -169,7 +169,7 @@ void ComputeCentroAtom::compute_peratom() jlist = firstneigh[i]; jnum = numneigh[i]; - // insure distsq and nearest arrays are long enough + // ensure distsq and nearest arrays are long enough if (jnum > maxneigh) { memory->destroy(distsq); diff --git a/src/compute_centroid_stress_atom.cpp b/src/compute_centroid_stress_atom.cpp index 8aa2e45807..5226af1998 100644 --- a/src/compute_centroid_stress_atom.cpp +++ b/src/compute_centroid_stress_atom.cpp @@ -80,7 +80,7 @@ ComputeCentroidStressAtom::ComputeCentroidStressAtom(LAMMPS *lmp, int narg, char comm_reverse = 9; // store temperature ID used by stress computation - // insure it is valid for temperature computation + // ensure it is valid for temperature computation if (strcmp(arg[3], "NULL") == 0) id_temp = nullptr; @@ -395,7 +395,7 @@ void ComputeCentroidStressAtom::compute_peratom() } else { // invoke temperature if it hasn't been already - // this insures bias factor is pre-computed + // this ensures bias factor is pre-computed if (keflag && temperature->invoked_scalar != update->ntimestep) temperature->compute_scalar(); diff --git a/src/compute_com_chunk.cpp b/src/compute_com_chunk.cpp index 2a024fd214..7cd80545ee 100644 --- a/src/compute_com_chunk.cpp +++ b/src/compute_com_chunk.cpp @@ -159,7 +159,7 @@ void ComputeCOMChunk::compute_array() /* ---------------------------------------------------------------------- lock methods: called by fix ave/time - these methods insure vector/array size is locked for Nfreq epoch + these methods ensure vector/array size is locked for Nfreq epoch by passing lock info along to compute chunk/atom ------------------------------------------------------------------------- */ diff --git a/src/compute_dipole_chunk.cpp b/src/compute_dipole_chunk.cpp index a7609842d1..582a9f8652 100644 --- a/src/compute_dipole_chunk.cpp +++ b/src/compute_dipole_chunk.cpp @@ -211,7 +211,7 @@ void ComputeDipoleChunk::compute_array() /* ---------------------------------------------------------------------- lock methods: called by fix ave/time - these methods insure vector/array size is locked for Nfreq epoch + these methods ensure vector/array size is locked for Nfreq epoch by passing lock info along to compute chunk/atom ------------------------------------------------------------------------- */ diff --git a/src/compute_fragment_atom.cpp b/src/compute_fragment_atom.cpp index a1fd19d7af..810ffa4d66 100644 --- a/src/compute_fragment_atom.cpp +++ b/src/compute_fragment_atom.cpp @@ -117,7 +117,7 @@ void ComputeFragmentAtom::compute_peratom() vector_atom = fragmentID; } - // if group is dynamic, insure ghost atom masks are current + // if group is dynamic, ensure ghost atom masks are current if (group->dynamic[igroup]) { commflag = 0; diff --git a/src/compute_gyration_chunk.cpp b/src/compute_gyration_chunk.cpp index 5432a15fa6..4492d81d18 100644 --- a/src/compute_gyration_chunk.cpp +++ b/src/compute_gyration_chunk.cpp @@ -265,7 +265,7 @@ void ComputeGyrationChunk::com_chunk() /* ---------------------------------------------------------------------- lock methods: called by fix ave/time - these methods insure vector/array size is locked for Nfreq epoch + these methods ensure vector/array size is locked for Nfreq epoch by passing lock info along to compute chunk/atom ------------------------------------------------------------------------- */ diff --git a/src/compute_heat_flux.cpp b/src/compute_heat_flux.cpp index b1d26b6b95..55fa27cafe 100644 --- a/src/compute_heat_flux.cpp +++ b/src/compute_heat_flux.cpp @@ -42,7 +42,7 @@ ComputeHeatFlux::ComputeHeatFlux(LAMMPS *lmp, int narg, char **arg) : extvector = 1; // store ke/atom, pe/atom, stress/atom IDs used by heat flux computation - // insure they are valid for these computations + // ensure they are valid for these computations id_ke = utils::strdup(arg[3]); id_pe = utils::strdup(arg[4]); diff --git a/src/compute_inertia_chunk.cpp b/src/compute_inertia_chunk.cpp index ee94231c5b..1e8f331fe1 100644 --- a/src/compute_inertia_chunk.cpp +++ b/src/compute_inertia_chunk.cpp @@ -168,7 +168,7 @@ void ComputeInertiaChunk::compute_array() /* ---------------------------------------------------------------------- lock methods: called by fix ave/time - these methods insure vector/array size is locked for Nfreq epoch + these methods ensure vector/array size is locked for Nfreq epoch by passing lock info along to compute chunk/atom ------------------------------------------------------------------------- */ diff --git a/src/compute_msd_chunk.cpp b/src/compute_msd_chunk.cpp index cc718d1b53..6e23ac1a86 100644 --- a/src/compute_msd_chunk.cpp +++ b/src/compute_msd_chunk.cpp @@ -214,7 +214,7 @@ void ComputeMSDChunk::compute_array() /* ---------------------------------------------------------------------- lock methods: called by fix ave/time - these methods insure vector/array size is locked for Nfreq epoch + these methods ensure vector/array size is locked for Nfreq epoch by passing lock info along to compute chunk/atom ------------------------------------------------------------------------- */ diff --git a/src/compute_omega_chunk.cpp b/src/compute_omega_chunk.cpp index 50c42b6501..159c865188 100644 --- a/src/compute_omega_chunk.cpp +++ b/src/compute_omega_chunk.cpp @@ -292,7 +292,7 @@ void ComputeOmegaChunk::compute_array() /* ---------------------------------------------------------------------- lock methods: called by fix ave/time - these methods insure vector/array size is locked for Nfreq epoch + these methods ensure vector/array size is locked for Nfreq epoch by passing lock info along to compute chunk/atom ------------------------------------------------------------------------- */ diff --git a/src/compute_orientorder_atom.cpp b/src/compute_orientorder_atom.cpp index c4b3bb8fb5..5682432c8e 100644 --- a/src/compute_orientorder_atom.cpp +++ b/src/compute_orientorder_atom.cpp @@ -257,7 +257,7 @@ void ComputeOrientOrderAtom::compute_peratom() jlist = firstneigh[i]; jnum = numneigh[i]; - // insure distsq and nearest arrays are long enough + // ensure distsq and nearest arrays are long enough if (jnum > maxneigh) { memory->destroy(distsq); diff --git a/src/compute_pair_local.cpp b/src/compute_pair_local.cpp index f106e6a879..5dad405bc3 100644 --- a/src/compute_pair_local.cpp +++ b/src/compute_pair_local.cpp @@ -209,7 +209,7 @@ int ComputePairLocal::compute_pairs(int flag) // loop over neighbors of my atoms // skip if I or J are not in group // for newton = 0 and J = ghost atom, - // need to insure I,J pair is only output by one proc + // need to ensure I,J pair is only output by one proc // use same itag,jtag logic as in Neighbor::neigh_half_nsq() // for flag = 0, just count pair interactions within force cutoff // for flag = 1, calculate requested output fields diff --git a/src/compute_pressure.cpp b/src/compute_pressure.cpp index 4c63505954..30b83c4996 100644 --- a/src/compute_pressure.cpp +++ b/src/compute_pressure.cpp @@ -50,7 +50,7 @@ ComputePressure::ComputePressure(LAMMPS *lmp, int narg, char **arg) : timeflag = 1; // store temperature ID used by pressure computation - // insure it is valid for temperature computation + // ensure it is valid for temperature computation if (strcmp(arg[3],"NULL") == 0) id_temp = nullptr; else { diff --git a/src/compute_property_chunk.cpp b/src/compute_property_chunk.cpp index 909ffdbc9e..1fa8cf422b 100644 --- a/src/compute_property_chunk.cpp +++ b/src/compute_property_chunk.cpp @@ -175,7 +175,7 @@ void ComputePropertyChunk::compute_array() /* ---------------------------------------------------------------------- lock methods: called by fix ave/time - these methods insure vector/array size is locked for Nfreq epoch + these methods ensure vector/array size is locked for Nfreq epoch by passing lock info along to compute chunk/atom ------------------------------------------------------------------------- */ diff --git a/src/compute_property_local.cpp b/src/compute_property_local.cpp index c4f0c547a3..d0523a1bec 100644 --- a/src/compute_property_local.cpp +++ b/src/compute_property_local.cpp @@ -380,7 +380,7 @@ int ComputePropertyLocal::count_pairs(int allflag, int forceflag) // loop over neighbors of my atoms // skip if I or J are not in group // for newton = 0 and J = ghost atom, - // need to insure I,J pair is only output by one proc + // need to ensure I,J pair is only output by one proc // use same itag,jtag logic as in Neighbor::neigh_half_nsq() double **cutsq = force->pair->cutsq; diff --git a/src/compute_reduce_chunk.cpp b/src/compute_reduce_chunk.cpp index bafffed038..992ab91bea 100644 --- a/src/compute_reduce_chunk.cpp +++ b/src/compute_reduce_chunk.cpp @@ -396,7 +396,7 @@ void ComputeReduceChunk::combine(double &one, double two) /* ---------------------------------------------------------------------- lock methods: called by fix ave/time - these methods insure vector/array size is locked for Nfreq epoch + these methods ensure vector/array size is locked for Nfreq epoch by passing lock info along to compute chunk/atom ------------------------------------------------------------------------- */ diff --git a/src/compute_stress_atom.cpp b/src/compute_stress_atom.cpp index 1867e2c0aa..55824b1ce5 100644 --- a/src/compute_stress_atom.cpp +++ b/src/compute_stress_atom.cpp @@ -48,7 +48,7 @@ ComputeStressAtom::ComputeStressAtom(LAMMPS *lmp, int narg, char **arg) : comm_reverse = 6; // store temperature ID used by stress computation - // insure it is valid for temperature computation + // ensure it is valid for temperature computation if (strcmp(arg[3], "NULL") == 0) id_temp = nullptr; @@ -288,7 +288,7 @@ void ComputeStressAtom::compute_peratom() } else { // invoke temperature if it hasn't been already - // this insures bias factor is pre-computed + // this ensures bias factor is pre-computed if (keflag && temperature->invoked_scalar != update->ntimestep) temperature->compute_scalar(); diff --git a/src/compute_temp_chunk.cpp b/src/compute_temp_chunk.cpp index 54bf930f96..e27dcb49f2 100644 --- a/src/compute_temp_chunk.cpp +++ b/src/compute_temp_chunk.cpp @@ -753,7 +753,7 @@ void ComputeTempChunk::restore_bias_all() /* ---------------------------------------------------------------------- lock methods: called by fix ave/time - these methods insure vector/array size is locked for Nfreq epoch + these methods ensure vector/array size is locked for Nfreq epoch by passing lock info along to compute chunk/atom ------------------------------------------------------------------------- */ diff --git a/src/compute_torque_chunk.cpp b/src/compute_torque_chunk.cpp index febc286984..36aca5dd5f 100644 --- a/src/compute_torque_chunk.cpp +++ b/src/compute_torque_chunk.cpp @@ -164,7 +164,7 @@ void ComputeTorqueChunk::compute_array() /* ---------------------------------------------------------------------- lock methods: called by fix ave/time - these methods insure vector/array size is locked for Nfreq epoch + these methods ensure vector/array size is locked for Nfreq epoch by passing lock info along to compute chunk/atom ------------------------------------------------------------------------- */ diff --git a/src/compute_vcm_chunk.cpp b/src/compute_vcm_chunk.cpp index a7678a5315..c1d22bf5e6 100644 --- a/src/compute_vcm_chunk.cpp +++ b/src/compute_vcm_chunk.cpp @@ -154,7 +154,7 @@ void ComputeVCMChunk::compute_array() /* ---------------------------------------------------------------------- lock methods: called by fix ave/time - these methods insure vector/array size is locked for Nfreq epoch + these methods ensure vector/array size is locked for Nfreq epoch by passing lock info along to compute chunk/atom ------------------------------------------------------------------------- */ diff --git a/src/create_atoms.cpp b/src/create_atoms.cpp index f070d0a53f..32be85e647 100644 --- a/src/create_atoms.cpp +++ b/src/create_atoms.cpp @@ -372,9 +372,9 @@ void CreateAtoms::command(int narg, char **arg) // should create exactly 1 atom when 2 images are both "on" the boundary // either image may be slightly inside/outside true box due to round-off // if I am lo proc, decrement lower bound by EPSILON - // this will insure lo image is created + // this will ensure lo image is created // if I am hi proc, decrement upper bound by 2.0*EPSILON - // this will insure hi image is not created + // this will ensure hi image is not created // thus insertion box is EPSILON smaller than true box // and is shifted away from true boundary // which is where atoms are likely to be generated diff --git a/src/create_box.cpp b/src/create_box.cpp index fbf40c41ef..02aa63acf0 100644 --- a/src/create_box.cpp +++ b/src/create_box.cpp @@ -167,7 +167,7 @@ void CreateBox::command(int narg, char **arg) } // problem setup using info from header - // deallocate/grow insures any extra settings are used for topology arrays + // deallocate/grow ensures any extra settings are used for topology arrays // necessary in case no create_atoms is performed update->ntimestep = 0; diff --git a/src/delete_atoms.cpp b/src/delete_atoms.cpp index e6b95f312e..6e14964a35 100644 --- a/src/delete_atoms.cpp +++ b/src/delete_atoms.cpp @@ -408,7 +408,7 @@ void DeleteAtoms::delete_overlap(int narg, char **arg) // if they are candidate pair, then either: // another proc owns J and could delete J // J is a ghost of another of my owned atoms, and I could delete J - // test on tags of I,J insures that only I or J is deleted + // test on tags of I,J ensures that only I or J is deleted if (j < nlocal) { if (dlist[j]) continue; diff --git a/src/delete_bonds.cpp b/src/delete_bonds.cpp index c4f55d47ef..1f8fe71bff 100644 --- a/src/delete_bonds.cpp +++ b/src/delete_bonds.cpp @@ -122,7 +122,7 @@ void DeleteBonds::command(int narg, char **arg) auto histories = modify->get_fix_by_style("BOND_HISTORY"); int n_histories = histories.size(); - // border swap to insure type and mask is current for off-proc atoms + // border swap to ensure type and mask is current for off-proc atoms // enforce PBC before in case atoms are outside box if (domain->triclinic) domain->x2lamda(atom->nlocal); diff --git a/src/domain.cpp b/src/domain.cpp index 4ffc8925fd..e1a508ac51 100644 --- a/src/domain.cpp +++ b/src/domain.cpp @@ -329,7 +329,7 @@ void Domain::set_lamda_box() assumes global box is defined and proc assignment has been made uses comm->xyz_split or comm->mysplit to define subbox boundaries in consistent manner - insure subhi[max] = boxhi + ensure subhi[max] = boxhi ------------------------------------------------------------------------- */ void Domain::set_local_box() diff --git a/src/dump.cpp b/src/dump.cpp index d392e9afd6..372773bbb2 100644 --- a/src/dump.cpp +++ b/src/dump.cpp @@ -401,8 +401,8 @@ void Dump::write() if (multiproc != nprocs) MPI_Allreduce(&nme,&nmax,1,MPI_INT,MPI_MAX,world); else nmax = nme; - // insure buf is sized for packing and communicating - // use nmax to insure filewriter proc can receive info from others + // ensure buf is sized for packing and communicating + // use nmax to ensure filewriter proc can receive info from others // limit nmax*size_one to int since used as arg in MPI calls if (nmax*size_one > maxbuf) { @@ -413,7 +413,7 @@ void Dump::write() memory->create(buf,maxbuf,"dump:buf"); } - // insure ids buffer is sized for sorting + // ensure ids buffer is sized for sorting if (sort_flag && sortcol == 0 && nmax > maxids) { maxids = nmax; @@ -468,7 +468,7 @@ void Dump::write() if (filewriter && write_header_flag) write_header(nheader); // if buffering, convert doubles into strings - // insure sbuf is sized for communicating + // ensure sbuf is sized for communicating // cannot buffer if output is to binary file if (buffer_flag && !binary) { @@ -776,7 +776,7 @@ void Dump::sort() #endif // reset buf size and maxbuf to largest of any post-sort nme values - // this insures proc 0 can receive everyone's info + // this ensures proc 0 can receive everyone's info int nmax; MPI_Allreduce(&nme,&nmax,1,MPI_INT,MPI_MAX,world); @@ -960,7 +960,7 @@ void Dump::balance() proc_new_offsets[0] = 0; // reset buf size to largest of any post-balance nme values - // this insures proc 0 can receive everyone's info + // this ensures proc 0 can receive everyone's info // cannot shrink buf to nme_balance, must use previous maxbuf value int nmax; diff --git a/src/dump_image.cpp b/src/dump_image.cpp index 51790ab329..aea052046e 100644 --- a/src/dump_image.cpp +++ b/src/dump_image.cpp @@ -655,7 +655,7 @@ void DumpImage::write() ngrid = (nxhi_in-nxlo_in+1) * (nyhi_in-nylo_in+1) * (nzhi_in-nzlo_in+1); } - // insure gbuf is large enough + // ensure gbuf is large enough if (ngrid > maxgrid) { memory->destroy(gbuf); diff --git a/src/error.cpp b/src/error.cpp index c49bc6ce58..53b14e1fcc 100644 --- a/src/error.cpp +++ b/src/error.cpp @@ -49,7 +49,7 @@ Error::Error(LAMMPS *lmp) /* ---------------------------------------------------------------------- called by all procs in universe close all output, screen, and log files in world and universe - no abort, so insure all procs in universe call, else will hang + no abort, so ensure all procs in universe call, else will hang ------------------------------------------------------------------------- */ void Error::universe_all(const std::string &file, int line, const std::string &str) @@ -131,7 +131,7 @@ void Error::universe_warn(const std::string &file, int line, const std::string & /* ---------------------------------------------------------------------- called by all procs in one world close all output, screen, and log files in world - insure all procs in world call, else will hang + ensure all procs in world call, else will hang force MPI_Abort if running in multi-partition mode ------------------------------------------------------------------------- */ @@ -306,7 +306,7 @@ void Error::_message(const std::string &file, int line, fmt::string_view format, shutdown LAMMPS called by all procs in one world close all output, screen, and log files in world - no abort, so insure all procs in world call, else will hang + no abort, so ensure all procs in world call, else will hang ------------------------------------------------------------------------- */ void Error::done(int status) diff --git a/src/fix_ave_time.cpp b/src/fix_ave_time.cpp index 6c0397c74b..833d5f4207 100644 --- a/src/fix_ave_time.cpp +++ b/src/fix_ave_time.cpp @@ -534,7 +534,7 @@ void FixAveTime::invoke_scalar(bigint ntimestep) for (auto &val : values) { // invoke compute if not previously invoked - // insure no out-of-range access to variable-length compute vector + // ensure no out-of-range access to variable-length compute vector if (val.which == ArgInfo::COMPUTE) { @@ -562,7 +562,7 @@ void FixAveTime::invoke_scalar(bigint ntimestep) scalar = val.val.f->compute_vector(val.argindex-1); // evaluate equal-style or vector-style variable - // insure no out-of-range access to vector-style variable + // ensure no out-of-range access to vector-style variable } else if (val.which == ArgInfo::VARIABLE) { if (val.argindex == 0) @@ -630,7 +630,7 @@ void FixAveTime::invoke_scalar(bigint ntimestep) else norm = iwindow; } - // insure any columns with offcol set are effectively set to last value + // ensure any columns with offcol set are effectively set to last value for (i = 0; i < nvalues; i++) if (values[i].offcol) vector_total[i] = norm*vector[i]; @@ -759,7 +759,7 @@ void FixAveTime::invoke_vector(bigint ntimestep) } // evaluate vector-style variable - // insure nvec = nrows, else error + // ensure nvec = nrows, else error // could be different on this timestep than when column_length(1) set nrows } else if (val.which == ArgInfo::VARIABLE) { @@ -845,7 +845,7 @@ void FixAveTime::invoke_vector(bigint ntimestep) else norm = iwindow; } - // insure any columns with offcol set are effectively set to last value + // ensure any columns with offcol set are effectively set to last value for (int i = 0; i < nrows; i++) for (int j = 0; j < nvalues; j++) diff --git a/src/fix_balance.cpp b/src/fix_balance.cpp index 692ba45e42..82c38d8650 100644 --- a/src/fix_balance.cpp +++ b/src/fix_balance.cpp @@ -179,7 +179,7 @@ void FixBalance::setup_pre_exchange() if (update->ntimestep == lastbalance) return; lastbalance = update->ntimestep; - // insure atoms are in current box & update box via shrink-wrap + // ensure atoms are in current box & update box via shrink-wrap // has to be be done before rebalance() invokes Irregular::migrate_atoms() // since it requires atoms be inside simulation box // even though pbc() will be done again in Verlet::run() @@ -217,7 +217,7 @@ void FixBalance::pre_exchange() if (update->ntimestep == lastbalance) return; lastbalance = update->ntimestep; - // insure atoms are in current box & update box via shrink-wrap + // ensure atoms are in current box & update box via shrink-wrap // no exchange() since doesn't matter if atoms are assigned to correct procs if (domain->triclinic) domain->x2lamda(atom->nlocal); diff --git a/src/fix_group.cpp b/src/fix_group.cpp index 2ca6f908bc..d79d75384c 100644 --- a/src/fix_group.cpp +++ b/src/fix_group.cpp @@ -236,7 +236,7 @@ void FixGroup::set_group() if (varflag) memory->destroy(var); - // insure ghost atom masks are also updated + // ensure ghost atom masks are also updated comm->forward_comm(this); } diff --git a/src/fix_pair.cpp b/src/fix_pair.cpp index 59f9dbda4a..81e62ba966 100644 --- a/src/fix_pair.cpp +++ b/src/fix_pair.cpp @@ -192,7 +192,7 @@ int FixPair::setmask() void FixPair::init() { - // insure pair style still exists + // ensure pair style still exists query_pstyle(lmp); if (pstyle == nullptr) error->all(FLERR,"Pair style {} for fix pair not found", pairname); diff --git a/src/fix_press_berendsen.cpp b/src/fix_press_berendsen.cpp index b2b9797451..da49b3dbdb 100644 --- a/src/fix_press_berendsen.cpp +++ b/src/fix_press_berendsen.cpp @@ -267,7 +267,7 @@ void FixPressBerendsen::init() if (domain->triclinic) error->all(FLERR,"Cannot use fix press/berendsen with triclinic box"); - // insure no conflict with fix deform + // ensure no conflict with fix deform for (const auto &ifix : modify->get_fix_list()) if (strcmp(ifix->style, "^deform") == 0) { diff --git a/src/fix_wall_region.cpp b/src/fix_wall_region.cpp index ad94c3985f..b243c82d92 100644 --- a/src/fix_wall_region.cpp +++ b/src/fix_wall_region.cpp @@ -124,7 +124,7 @@ void FixWallRegion::init() if (!region) error->all(FLERR, "Region {} for fix wall/region does not exist", idregion); // error checks for style COLLOID - // insure all particles in group are extended particles + // ensure all particles in group are extended particles if (style == COLLOID) { if (!atom->sphere_flag) error->all(FLERR, "Fix wall/region colloid requires atom style sphere"); @@ -238,7 +238,7 @@ void FixWallRegion::post_force(int vflag) v_init(vflag); - // region->match() insures particle is in region or on surface, else error + // region->match() ensures particle is in region or on surface, else error // if returned contact dist r = 0, is on surface, also an error // in COLLOID case, r <= radius is an error // initilize ewall after region->prematch(), diff --git a/src/grid2d.cpp b/src/grid2d.cpp index 7858ed3a3a..013d4b398b 100644 --- a/src/grid2d.cpp +++ b/src/grid2d.cpp @@ -438,7 +438,7 @@ void Grid2d::initialize() hi grid index = last grid pt < frachi*bound if proc owns no grid cells in a dim, then inlo > inhi special case: 2 procs share boundary which a grid point is exactly on - 2 if test equalties insure a consistent decision as to which proc owns it + 2 if test equalties ensure a consistent decision as to which proc owns it ------------------------------------------------------------------------- */ void Grid2d::partition_grid(int ngrid, double fraclo, double frachi, double shift, int extra, @@ -519,7 +519,7 @@ void Grid2d::ghost_grid() // want grid data forward communicated from +y proc to -y proc, but not vice versa // want grid data reverse communicated from -y proc to +y proc, but not vice versa // this is accomplished by inyhi = outyhi on +y end (no ghost cells) - // also insure no other procs use ghost cells beyond +y limit + // also ensure no other procs use ghost cells beyond +y limit if (yextra) { if (layout != Comm::LAYOUT_TILED) { diff --git a/src/grid3d.cpp b/src/grid3d.cpp index 3654830549..16c8d9cded 100644 --- a/src/grid3d.cpp +++ b/src/grid3d.cpp @@ -488,7 +488,7 @@ void Grid3d::initialize() hi grid index = last grid pt < frachi*bound if proc owns no grid cells in a dim, then inlo > inhi special case: 2 procs share boundary which a grid point is exactly on - 2 if test equalties insure a consistent decision as to which proc owns it + 2 if test equalties ensure a consistent decision as to which proc owns it ------------------------------------------------------------------------- */ void Grid3d::partition_grid(int ngrid, double fraclo, double frachi, @@ -574,7 +574,7 @@ void Grid3d::ghost_grid() // want grid data forward communicated from +z proc to -z proc, but not vice versa // want grid data reverse communicated from -z proc to +z proc, but not vice versa // this is accomplished by inzhi = outzhi on +z end (no ghost cells) - // also insure no other procs use ghost cells beyond +z limit + // also ensure no other procs use ghost cells beyond +z limit if (zextra) { if (layout != Comm::LAYOUT_TILED) { diff --git a/src/image.cpp b/src/image.cpp index 1c23939781..582394706c 100644 --- a/src/image.cpp +++ b/src/image.cpp @@ -186,7 +186,7 @@ void Image::view_params(double boxxlo, double boxxhi, double boxylo, // adjust camDir by epsilon if camDir and up are parallel // do this by tweaking view direction, not up direction - // try to insure continuous images as changing view passes thru up + // try to ensure continuous images as changing view passes thru up // sufficient to handle common cases where theta = 0 or 180 is degenerate? double dot = MathExtra::dot3(up,camDir); diff --git a/src/irregular.cpp b/src/irregular.cpp index 8a18098c14..b571c35445 100644 --- a/src/irregular.cpp +++ b/src/irregular.cpp @@ -427,7 +427,7 @@ int Irregular::create_atom(int n, int *sizes, int *proclist, int sortflag) } // sort proc_recv and length_recv by proc ID if requested - // useful for debugging to insure reproducible ordering of received atoms + // useful for debugging to ensure reproducible ordering of received atoms // invoke by adding final arg = 1 to create_atom() call in migrate_atoms() if (sortflag) { @@ -458,7 +458,7 @@ int Irregular::create_atom(int n, int *sizes, int *proclist, int sortflag) delete [] length_recv_ordered; } - // barrier to insure all MPI_ANY_SOURCE messages are received + // barrier to ensure all MPI_ANY_SOURCE messages are received // else another proc could proceed to exchange_atom() and send to me MPI_Barrier(world); @@ -702,7 +702,7 @@ int Irregular::create_data(int n, int *proclist, int sortflag) nrecvdatum += num_self; // sort proc_recv and num_recv by proc ID if requested - // useful for debugging to insure reproducible ordering of received datums + // useful for debugging to ensure reproducible ordering of received datums if (sortflag) { int *order = new int[nrecv_proc]; @@ -732,7 +732,7 @@ int Irregular::create_data(int n, int *proclist, int sortflag) delete [] num_recv_ordered; } - // barrier to insure all MPI_ANY_SOURCE messages are received + // barrier to ensure all MPI_ANY_SOURCE messages are received // else another proc could proceed to exchange_data() and send to me MPI_Barrier(world); @@ -876,7 +876,7 @@ int Irregular::create_data_grouped(int n, int *procs, int sortflag) nrecvdatum += num_self; // sort proc_recv and num_recv by proc ID if requested - // useful for debugging to insure reproducible ordering of received datums + // useful for debugging to ensure reproducible ordering of received datums if (sortflag) { int *order = new int[nrecv_proc]; @@ -905,7 +905,7 @@ int Irregular::create_data_grouped(int n, int *procs, int sortflag) delete [] num_recv_ordered; } - // barrier to insure all MPI_ANY_SOURCE messages are received + // barrier to ensure all MPI_ANY_SOURCE messages are received // else another proc could proceed to exchange_data() and send to me MPI_Barrier(world); diff --git a/src/math_eigen_impl.h b/src/math_eigen_impl.h index 57fb5f860c..6db06e0550 100644 --- a/src/math_eigen_impl.h +++ b/src/math_eigen_impl.h @@ -304,7 +304,7 @@ namespace MathEigen { bool find_maximum = false; /// @brief Shift all the eigenvalues by "eigenvalue_offset" during the Lanczos - /// iteration (ie. during LambdaLanczos::run()). The goal is to insure + /// iteration (ie. during LambdaLanczos::run()). The goal is to ensure /// that the correct eigenvalue is selected (the one with the maximum /// magnitude). /// @note Unless your matrix is positive definite or negative definite, you @@ -1335,7 +1335,7 @@ PrincipalEigen(ConstMatrix matrix, LambdaLanczos ll_engine(matmul, n, find_max); // The Lanczos algorithm selects the eigenvalue with the largest magnitude. - // In order to insure that this is the one we want (maxima or minima), we can + // In order to ensure that this is the one we want (maxima or minima), we can // add a constant to all of the eigenvalues by setting "eigenvalue_offset". Scalar eval_upper_bound = 0.0; for (int i = 0; i < n; i++) { diff --git a/src/min.cpp b/src/min.cpp index 002d302d7d..5a469a788b 100644 --- a/src/min.cpp +++ b/src/min.cpp @@ -433,7 +433,7 @@ void Min::run(int n) // if early exit from iterate loop: // set update->nsteps to niter for Finish stats to print // set output->next values to this timestep - // call energy_force() to insure vflag is set when forces computed + // call energy_force() to ensure vflag is set when forces computed // output->write does final output for thermo, dump, restart files // add ntimestep to all computes that store invocation times // since are hardwiring call to thermo/dumps and computes may not be ready diff --git a/src/min_linesearch.cpp b/src/min_linesearch.cpp index 68f5bd104c..24ba4c5c23 100644 --- a/src/min_linesearch.cpp +++ b/src/min_linesearch.cpp @@ -203,7 +203,7 @@ int MinLineSearch::linemin_backtrack(double eoriginal, double &alpha) // for atom coords, max amount = dmax // for extra per-atom dof, max amount = extra_max[] // for extra global dof, max amount is set by fix - // also insure alpha <= ALPHA_MAX + // also ensure alpha <= ALPHA_MAX // else will have to backtrack from huge value when forces are tiny // if all search dir components are already 0.0, exit with error @@ -355,7 +355,7 @@ int MinLineSearch::linemin_quadratic(double eoriginal, double &alpha) // for atom coords, max amount = dmax // for extra per-atom dof, max amount = extra_max[] // for extra global dof, max amount is set by fix - // also insure alphamax <= ALPHA_MAX + // also ensure alphamax <= ALPHA_MAX // else will have to backtrack from huge value when forces are tiny // if all search dir components are already 0.0, exit with error @@ -630,7 +630,7 @@ int MinLineSearch::linemin_forcezero(double eoriginal, double &alpha) // for extra per-atom dof, max amount = extra_max[] // for extra global dof, max amount is set by fix - // also insure alpha <= ALPHA_MAX else will have + // also ensure alpha <= ALPHA_MAX else will have // to backtrack from huge value when forces are tiny // if all search dir components are already 0.0, exit with error diff --git a/src/my_pool_chunk.cpp b/src/my_pool_chunk.cpp index 4ec8ea60bb..b4f497cf31 100644 --- a/src/my_pool_chunk.cpp +++ b/src/my_pool_chunk.cpp @@ -66,7 +66,7 @@ MyPoolChunk::MyPoolChunk(int user_minchunk, int user_maxchunk, int user_nbin, if (!freehead || !chunksize) errorflag = 1; if (errorflag) return; - // insure nbin*binsize spans minchunk to maxchunk inclusive + // ensure nbin*binsize spans minchunk to maxchunk inclusive binsize = (maxchunk - minchunk + 1) / nbin; if (minchunk + nbin * binsize <= maxchunk) binsize++; diff --git a/src/nbin.cpp b/src/nbin.cpp index 6a0c98e603..f9bdc2ac50 100644 --- a/src/nbin.cpp +++ b/src/nbin.cpp @@ -127,7 +127,7 @@ void NBin::copy_neighbor_info() /* ---------------------------------------------------------------------- convert atom coords into local bin # for orthogonal, only ghost atoms will have coord >= bboxhi or coord < bboxlo - take special care to insure ghosts are in correct bins even w/ roundoff + take special care to ensure ghosts are in correct bins even w/ roundoff hi ghost atoms = nbin,nbin+1,etc owned atoms = 0 to nbin-1 lo ghost atoms = -1,-2,etc diff --git a/src/nbin_multi.cpp b/src/nbin_multi.cpp index 24edfcb03b..0a0f1557de 100644 --- a/src/nbin_multi.cpp +++ b/src/nbin_multi.cpp @@ -265,7 +265,7 @@ void NBinMulti::setup_bins(int /*style*/) mbinzhi = static_cast ((coord-bboxlo[2])*bininvz_multi[n]); } - // extend bins by 1 to insure stencil extent is included + // extend bins by 1 to ensure stencil extent is included // for 2d, only 1 bin in z mbinxlo_multi[n] = mbinxlo_multi[n] - 1; diff --git a/src/nbin_standard.cpp b/src/nbin_standard.cpp index eec17ae29a..68cc860dbe 100644 --- a/src/nbin_standard.cpp +++ b/src/nbin_standard.cpp @@ -192,7 +192,7 @@ void NBinStandard::setup_bins(int style) mbinzhi = static_cast ((coord-bboxlo[2])*bininvz); } - // extend bins by 1 to insure stencil extent is included + // extend bins by 1 to ensure stencil extent is included // for 2d, only 1 bin in z mbinxlo = mbinxlo - 1; diff --git a/src/neighbor.cpp b/src/neighbor.cpp index 19a09aacde..f2b094ec37 100644 --- a/src/neighbor.cpp +++ b/src/neighbor.cpp @@ -1195,7 +1195,7 @@ void Neighbor::morph_skip() // these lists are created other ways, no need for skipping // halffull list and its full parent may both skip, - // but are checked to insure matching skip info + // but are checked to ensure matching skip info if (irq->halffull) continue; if (irq->copy) continue; @@ -2496,7 +2496,7 @@ void Neighbor::build_one(class NeighList *mylist, int preflag) // if this is copy list and parent is occasional list, // or this is halffull and parent is occasional list, // or this is skip list and parent is occasional list, - // insure parent is current + // ensure parent is current if (mylist->listcopy && mylist->listcopy->occasional) build_one(mylist->listcopy,preflag); diff --git a/src/nstencil.cpp b/src/nstencil.cpp index e89f014f29..5bbcb1210d 100644 --- a/src/nstencil.cpp +++ b/src/nstencil.cpp @@ -206,8 +206,8 @@ void NStencil::copy_bin_info_multi() } /* ---------------------------------------------------------------------- - insure NBin data is current - insure stencils are allocated large enough + ensure NBin data is current + ensure stencils are allocated large enough ------------------------------------------------------------------------- */ void NStencil::create_setup() diff --git a/src/output.cpp b/src/output.cpp index 3fa0d87cf3..ed6ccd11e1 100644 --- a/src/output.cpp +++ b/src/output.cpp @@ -299,7 +299,7 @@ void Output::setup(int memflag) if (memflag) memory_usage(); // set next_thermo to multiple of every or variable eval if var defined - // insure thermo output on last step of run + // ensure thermo output on last step of run // thermo may invoke computes so wrap with clear/add modify->clearstep_compute(); @@ -431,7 +431,7 @@ void Output::write(bigint ntimestep) next_restart = MIN(next_restart_single,next_restart_double); } - // insure next_thermo forces output on last step of run + // ensure next_thermo forces output on last step of run // thermo may invoke computes so wrap with clear/add if (next_thermo == ntimestep) { diff --git a/src/pair.cpp b/src/pair.cpp index 6c0de4bab7..5d789fbb9b 100644 --- a/src/pair.cpp +++ b/src/pair.cpp @@ -987,7 +987,7 @@ void Pair::ev_setup(int eflag, int vflag, int alloc) /* ---------------------------------------------------------------------- set all flags to zero for energy, virial computation called by some complicated many-body potentials that use individual flags - to insure no holdover of flags from previous timestep + to ensure no holdover of flags from previous timestep ------------------------------------------------------------------------- */ void Pair::ev_unset() @@ -1854,7 +1854,7 @@ void Pair::write_file(int narg, char **arg) } // initialize potentials before evaluating pair potential - // insures all pair coeffs are set and force constants + // ensures all pair coeffs are set and force constants // also initialize neighbor so that neighbor requests are processed // NOTE: might be safest to just do lmp->init() diff --git a/src/pair_hybrid.cpp b/src/pair_hybrid.cpp index e2ccb47fe6..efc22dbf4e 100644 --- a/src/pair_hybrid.cpp +++ b/src/pair_hybrid.cpp @@ -1118,7 +1118,7 @@ void PairHybrid::restore_special(double *saved) extract a ptr to a particular quantity stored by pair pass request thru to sub-styles return first non-nullptr result except for cut_coul request - for cut_coul, insure all non-nullptr results are equal since required by Kspace + for cut_coul, ensure all non-nullptr results are equal since required by Kspace ------------------------------------------------------------------------- */ void *PairHybrid::extract(const char *str, int &dim) diff --git a/src/pair_table.cpp b/src/pair_table.cpp index 1ca8805a98..2b481c8334 100644 --- a/src/pair_table.cpp +++ b/src/pair_table.cpp @@ -287,7 +287,7 @@ void PairTable::coeff(int narg, char **arg) tb->cut = tb->rfile[tb->ninput - 1]; // error check on table parameters - // insure cutoff is within table + // ensure cutoff is within table // for BITMAP tables, file values can be in non-ascending order if (tb->ninput <= 1) error->one(FLERR, "Invalid pair table length"); diff --git a/src/rcb.cpp b/src/rcb.cpp index 85a7c72f74..a42be9b02a 100644 --- a/src/rcb.cpp +++ b/src/rcb.cpp @@ -242,7 +242,7 @@ void RCB::compute(int dimension, int n, double **x, double *wt, // dim_select = selected cut dimension // valuehalf_select = valuehalf in that dimension // dotmark_select = dot markings in that dimension - // initialize largest = -1.0 to insure a cut in some dim is accepted + // initialize largest = -1.0 to ensure a cut in some dim is accepted // e.g. if current recursed box is size 0 in all dims int dim_select = -1; @@ -571,7 +571,7 @@ void RCB::compute(int dimension, int n, double **x, double *wt, } } - // handshake before sending dots to insure recvs have been posted + // handshake before sending dots to ensure recvs have been posted if (readnumber > 0) { MPI_Send(nullptr,0,MPI_INT,procpartner,0,world); @@ -1063,7 +1063,7 @@ void RCB::compute_old(int dimension, int n, double **x, double *wt, } } - // handshake before sending dots to insure recvs have been posted + // handshake before sending dots to ensure recvs have been posted if (readnumber > 0) { MPI_Send(nullptr,0,MPI_INT,procpartner,0,world); diff --git a/src/read_data.cpp b/src/read_data.cpp index 414e9ff4a2..59db1b6937 100644 --- a/src/read_data.cpp +++ b/src/read_data.cpp @@ -511,7 +511,7 @@ void ReadData::command(int narg, char **arg) // problem setup using info from header // only done once, if firstpass and first data file // apply extra settings before grow(), even if no topology in file - // deallocate() insures new settings are used for topology arrays + // deallocate() ensures new settings are used for topology arrays // if per-atom topology is in file, another grow() is done below if (firstpass && addflag == NONE) { @@ -1034,7 +1034,7 @@ void ReadData::command(int narg, char **arg) } // for atom style template systems - // insure nbondtypes,etc are still consistent with template molecules, + // ensure nbondtypes,etc are still consistent with template molecules, // in case data file re-defined them if (atom->molecular == Atom::TEMPLATE) { diff --git a/src/region.cpp b/src/region.cpp index abddfa4b83..0017186c5d 100644 --- a/src/region.cpp +++ b/src/region.cpp @@ -104,8 +104,8 @@ int Region::dynamic_check() /* ---------------------------------------------------------------------- called before looping over atoms with match() or surface() - this insures any variables used by region are invoked once per timestep - also insures variables are invoked by all procs even those w/out atoms + this ensures any variables used by region are invoked once per timestep + also ensures variables are invoked by all procs even those w/out atoms necessary if equal-style variable invokes global operation with MPI_Allreduce, e.g. xcm() or count() ------------------------------------------------------------------------- */ diff --git a/src/region_intersect.cpp b/src/region_intersect.cpp index b41f2a2ead..a4cd97510b 100644 --- a/src/region_intersect.cpp +++ b/src/region_intersect.cpp @@ -181,7 +181,7 @@ int RegIntersect::surface_interior(double *x, double cutoff) n++; } } - // increment by cmax instead of tmax to insure + // increment by cmax instead of tmax to ensure // possible wall IDs for sub-regions are non overlapping walloffset += region->cmax; } diff --git a/src/region_union.cpp b/src/region_union.cpp index 9d79b139f5..448c1acda2 100644 --- a/src/region_union.cpp +++ b/src/region_union.cpp @@ -174,7 +174,7 @@ int RegUnion::surface_interior(double *x, double cutoff) n++; } } - // increment by cmax instead of tmax to insure + // increment by cmax instead of tmax to ensure // possible wall IDs for sub-regions are non overlapping walloffset += region->cmax; } diff --git a/src/replicate.cpp b/src/replicate.cpp index eb7047e777..01cc1faabb 100644 --- a/src/replicate.cpp +++ b/src/replicate.cpp @@ -278,7 +278,7 @@ void Replicate::command(int narg, char **arg) // set bounds for my proc // if periodic and I am lo/hi proc, adjust bounds by EPSILON - // insures all replicated atoms will be owned even with round-off + // ensures all replicated atoms will be owned even with round-off double epsilon[3]; if (triclinic) epsilon[0] = epsilon[1] = epsilon[2] = EPSILON; diff --git a/src/rerun.cpp b/src/rerun.cpp index 2edf6eba86..5f92556092 100644 --- a/src/rerun.cpp +++ b/src/rerun.cpp @@ -138,7 +138,7 @@ void Rerun::command(int narg, char **arg) // invoke lmp->init() only once // read all relevant snapshots // use setup_minimal() since atoms are already owned by correct procs - // addstep_compute_all() insures energy/virial computed on every snapshot + // addstep_compute_all() ensures energy/virial computed on every snapshot update->whichflag = 1; @@ -251,7 +251,7 @@ void Rerun::command(int narg, char **arg) if (ntimestep < 0) break; } - // insure thermo output on last dump timestep + // ensure thermo output on last dump timestep output->next_thermo = update->ntimestep; output->write(update->ntimestep); diff --git a/src/respa.cpp b/src/respa.cpp index 71878a5af3..fb54582553 100644 --- a/src/respa.cpp +++ b/src/respa.cpp @@ -298,7 +298,7 @@ void Respa::init() if (atom->torque_flag) cmd += " torque"; fix_respa = dynamic_cast(modify->add_fix(cmd)); - // insure respa inner/middle/outer is using Pair class that supports it + // ensure respa inner/middle/outer is using Pair class that supports it if (level_inner >= 0) if (force->pair && force->pair->respa_enable == 0) diff --git a/src/thermo.cpp b/src/thermo.cpp index 122463a25f..302bf566d2 100644 --- a/src/thermo.cpp +++ b/src/thermo.cpp @@ -13,7 +13,7 @@ // lmptype.h must be first b/c this file uses MAXBIGINT and includes mpi.h // due to OpenMPI bug which sets INT64_MAX via its mpi.h -// before lmptype.h can set flags to insure it is done correctly +// before lmptype.h can set flags to ensure it is done correctly #include "thermo.h" diff --git a/src/timer.cpp b/src/timer.cpp index 5bc397714a..f97449e797 100644 --- a/src/timer.cpp +++ b/src/timer.cpp @@ -184,7 +184,7 @@ void Timer::print_timeout(FILE *fp) bool Timer::_check_timeout() { double walltime = platform::walltime() - timeout_start; - // broadcast time to insure all ranks act the same. + // broadcast time to ensure all ranks act the same. MPI_Bcast(&walltime, 1, MPI_DOUBLE, 0, world); if (walltime < _timeout) { diff --git a/src/utils.cpp b/src/utils.cpp index 11a1abffb8..31a14a352a 100644 --- a/src/utils.cpp +++ b/src/utils.cpp @@ -1651,7 +1651,7 @@ int utils::binary_search(const double needle, const int n, const double *haystac if (needle < haystack[lo]) return lo; if (needle >= haystack[hi]) return hi; - // insure haystack[lo] <= needle < haystack[hi] at every iteration + // ensure haystack[lo] <= needle < haystack[hi] at every iteration // done when lo,hi are adjacent int index = (lo + hi) / 2; diff --git a/src/variable.cpp b/src/variable.cpp index e5b192c607..78ce8d8758 100644 --- a/src/variable.cpp +++ b/src/variable.cpp @@ -667,7 +667,7 @@ int Variable::next(int narg, char **arg) istyle == TIMER || istyle == INTERNAL) error->all(FLERR,"Invalid variable style with next command"); - // if istyle = UNIVERSE or ULOOP, insure all such variables are incremented + // if istyle = UNIVERSE or ULOOP, ensure all such variables are incremented if (istyle == UNIVERSE || istyle == ULOOP) for (int i = 0; i < nvar; i++) { diff --git a/tools/eff/restart2data-pEFF.cpp b/tools/eff/restart2data-pEFF.cpp index cdab025a59..f4f878ea35 100644 --- a/tools/eff/restart2data-pEFF.cpp +++ b/tools/eff/restart2data-pEFF.cpp @@ -731,7 +731,7 @@ int atom(double *buf, Data &data) // read atom quantities from buf // if hybrid, loop over all sub-styles in order listed - // if hybrid, loop index k will match style setting to insure correct order + // if hybrid, loop index k will match style setting to ensure correct order int nloop = 1; if (data.style_hybrid) nloop = data.style_hybrid; diff --git a/tools/msi2lmp/frc_files/cvff_aug.frc b/tools/msi2lmp/frc_files/cvff_aug.frc index c9e19624fd..fec23c36db 100644 --- a/tools/msi2lmp/frc_files/cvff_aug.frc +++ b/tools/msi2lmp/frc_files/cvff_aug.frc @@ -78,7 +78,7 @@ ! ! ! This is a modified version of cvff forcefield which includes ! ! Many new atom types for simulations of zeolites and ! -! related compounds. While every effort has been made to insure ! +! related compounds. While every effort has been made to ensure ! ! reliability of this forcefield, many of the parameters for this ! ! forcefield are still going under extensive testing. Please ! ! report both successful applications and problems with this ! diff --git a/tools/polybond/lmpsdata.py b/tools/polybond/lmpsdata.py index 430806a44e..d8ceb9f2fd 100644 --- a/tools/polybond/lmpsdata.py +++ b/tools/polybond/lmpsdata.py @@ -659,7 +659,7 @@ class Lmpsdata: array.setelement(j,k,False) data[j][k]=atomchanges[i] break - #the change of boolean array to False insures + #the change of boolean array to False ensures #the atom id in data will only be changed once. else: # for changing atom numbers for everything else for i in range(len(originalatoms)): #len of originalatoms should match len of atomchanges @@ -674,7 +674,7 @@ class Lmpsdata: array.setelement(j,k,False) data[j][k]=atomchanges[i] break - #the change of boolean array to False insures + #the change of boolean array to False ensures #the atom id in data will only be changed once. # print data return data