forked from lijiext/lammps
fix some spelling errors in the manual
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@ -292,7 +292,7 @@ This will create a lammps/doc/html dir with the HTML doc pages so that
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you can browse them locally on your system. Type "make" from the
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lammps/doc dir to see other options.
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NOTE: You can also download a tarball of the documention for the
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NOTE: You can also download a tarball of the documentation for the
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current LAMMPS version (HTML and PDF files), from the website
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"download page"_http://lammps.sandia.gov/download.html.
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@ -732,7 +732,7 @@ can be shared across multiple MD packages and can be updated, for as
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long as the shared PLUMED library is ABI-compatible. The third linkage
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mode is "runtime" which allows to switch the PLUMED kernel at runtime
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between different variants through setting the PLUMED_KERNEL environment
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varible, which has to point to the location of the libplumedKernel.so
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variable, which has to point to the location of the libplumedKernel.so
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dynamical shared object, which is then loaded at runtime. This is
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particularly convenient for doing PLUMED development and comparing
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multiple PLUMED versions without having to recompile the hosting MD
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@ -64,7 +64,7 @@ client or server.
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"server mc"_server_mc.html = LAMMPS is a server for computing a Monte Carlo energy :ul
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The server doc files give details of the message protocols
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for data that is exchanged bewteen the client and server.
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for data that is exchanged between the client and server.
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These example directories illustrate how to use LAMMPS as either a
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client or server code:
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@ -45,7 +45,7 @@ git clone -b unstable https://github.com/lammps/lammps.git mylammps :pre
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where "mylammps" is the name of the directory you wish to create on
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your machine and "unstable" is one of the 3 branches listed above.
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(Note that you actually download all 3 branches; you can switch
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between them at any time using "git checkout <branchname>".)
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between them at any time using "git checkout <branch name>".)
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Once the command completes, your directory will contain the same files
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as if you unpacked a current LAMMPS tarball, with two exceptions:
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@ -127,21 +127,21 @@ mpirun -np 16 lmp_kokkos_mpi_only -k on -sf kk -pk kokkos newton on neigh half c
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If the "newton"_newton.html command is used in the input
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script, it can also override the Newton flag defaults.
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For half neighbor lists and OpenMP, the KOKKOS package uses data
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duplication (i.e. thread-private arrays) by default to avoid
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thread-level write conflicts in the force arrays (and other data
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structures as necessary). Data duplication is typically fastest for
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small numbers of threads (i.e. 8 or less) but does increase memory
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footprint and is not scalable to large numbers of threads. An
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alternative to data duplication is to use thread-level atomics, which
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don't require duplication. The use of atomics can be forced by compiling
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with the "-DLMP_KOKKOS_USE_ATOMICS" compile switch. Most but not all
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Kokkos-enabled pair_styles support data duplication. Alternatively, full
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neighbor lists avoid the need for duplication or atomics but require
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more compute operations per atom. When using the Kokkos Serial backend
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or the OpenMP backend with a single thread, no duplication or atomics are
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used. For CUDA and half neighbor lists, the KOKKOS package always uses
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atomics.
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For half neighbor lists and OpenMP, the KOKKOS package uses data
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duplication (i.e. thread-private arrays) by default to avoid
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thread-level write conflicts in the force arrays (and other data
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structures as necessary). Data duplication is typically fastest for
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small numbers of threads (i.e. 8 or less) but does increase memory
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footprint and is not scalable to large numbers of threads. An
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alternative to data duplication is to use thread-level atomic operations
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which do not require data duplication. The use of atomic operations can
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be enforced by compiling LAMMPS with the "-DLMP_KOKKOS_USE_ATOMICS"
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pre-processor flag. Most but not all Kokkos-enabled pair_styles support
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data duplication. Alternatively, full neighbor lists avoid the need for
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duplication or atomic operations but require more compute operations per
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atom. When using the Kokkos Serial backend or the OpenMP backend with
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a single thread, no duplication or atomic operations are used. For CUDA
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and half neighbor lists, the KOKKOS package always uses atomic operations.
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[Core and Thread Affinity:]
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@ -131,7 +131,7 @@ effect worsens when using an increasing number of nodes. :l
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The system has a spatially inhomogeneous particle density which does
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not map well to the "domain decomposition scheme"_processors.html or
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"load-balancing"_balance.html options that LAMMPS provides. This is
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because multi-threading achives parallelism over the number of
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because multi-threading achieves parallelism over the number of
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particles, not via their distribution in space. :l
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A machine is being used in "capability mode", i.e. near the point
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@ -143,7 +143,7 @@ the performance-limiting factor. Using multi-threading allows less
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MPI tasks to be invoked and can speed-up the long-range solver, while
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increasing overall performance by parallelizing the pairwise and
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bonded calculations via OpenMP. Likewise additional speedup can be
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sometimes be achived by increasing the length of the Coulombic cutoff
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sometimes be achieved by increasing the length of the Coulombic cutoff
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and thus reducing the work done by the long-range solver. Using the
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"run_style verlet/split"_run_style.html command, which is compatible
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with the USER-OMP package, is an alternative way to reduce the number
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@ -19,7 +19,7 @@ input = one or more atom attributes :l
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x, y, z, xs, ys, zs, xu, yu, zu, ix, iy, iz,
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vx, vy, vz, fx, fy, fz,
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q, mux, muy, muz, mu,
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sp, spx, spy, spz, fmx, fmy, fmz,
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sp, spx, spy, spz, fmx, fmy, fmz,
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radius, diameter, omegax, omegay, omegaz,
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angmomx, angmomy, angmomz,
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shapex,shapey, shapez,
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@ -158,8 +158,8 @@ corresponding attribute is in, e.g. velocity units for vx, charge
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units for q, etc.
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For the spin quantities, sp is in the units of the Bohr magneton, spx,
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spy, and spz are adimensional quantities, and fmx, fmy and fmz are
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given in rad.THz.
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spy, and spz are unitless quantities, and fmx, fmy and fmz are given
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in rad/THz.
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[Restrictions:] none
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@ -80,7 +80,7 @@ too frequently or to have multiple compute/dump commands, each with a
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[Output info:]
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This compute calculates a per-atom arry, which can be accessed by
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This compute calculates a per-atom array, which can be accessed by
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any command that uses per-atom values from a compute as input. See
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the "Howto output"_Howto_output.html doc page for an overview of
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LAMMPS output options.
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@ -65,11 +65,12 @@ PLUMED input file. Instructions as to what should be included in a
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plumed input file can be found in the "documentation for
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PLUMED"_plumeddocs
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The {outfile} keyword allows the user to specify the name of a file on
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which to output the PLUMED log. This log file normally just parrots the
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information that is contained in the input file. The names of the files
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on which the results from the various analyses that have been performed
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using PLUMED will be specified by the user in the PLUMED input file.
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The {outfile} keyword allows the user to specify the name of a file in
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which to output the PLUMED log. This log file normally just repeats the
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information that is contained in the input file to confirm it was
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correctly read and parsed. The names of the files in which the results
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are stored from the various analysis options performed by PLUMED will
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be specified by the user in the PLUMED input file.
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[Restart, fix_modify, output, run start/stop, minimize info:]
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@ -247,7 +247,7 @@ of atoms that form rigid bodies. An integer vector defined by the
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"fix property/atom"_fix_property_atom.html command can be used. Or an
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"atom-style or atomfile-style variable"_variable.html can be used; the
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floating-point value produced by the variable is rounded to an
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integer. As with bondstyle {molecule}, each set of atoms in the fix
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integer. As with bodystyle {molecule}, each set of atoms in the fix
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groups with the same integer value is treated as a different rigid
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body. Since fix property/atom vectors and atom-style variables
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produce values for all atoms, you should be careful to use a fix group
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@ -128,7 +128,7 @@ of particles that form rigid bodies. An integer vector defined by the
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"fix property/atom"_fix_property_atom.html command can be used. Or an
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"atom-style or atomfile-style variable"_variable.html can be used; the
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floating-point value produced by the variable is rounded to an
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integer. As with bondstyle {molecule}, each set of particles in the fix
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integer. As with bodystyle {molecule}, each set of particles in the fix
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groups with the same integer value is treated as a different rigid
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body. Since fix property/atom vectors and atom-style variables
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produce values for all particles, you should be careful to use a fix group
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@ -131,7 +131,7 @@ system (coordinates and velocities) is restored, and dynamics continue.
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At the end of the hyper run, a variety of statistics are output to the
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screen and logfile. These include info relevant to both global and
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local hyperdynamics, such as the number of events and the elapsed
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hyper time (acclerated time), And it includes info specific to one or
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hyper time (accelerated time), And it includes info specific to one or
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the other, depending on which style of fix was specified by {fix-ID}.
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:line
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@ -326,7 +326,7 @@ field_rel = relative accuracy in electric field :ul
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The values with suffix _rel indicate the tolerance is a relative
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tolerance; the other values impose an absolute tolerance on the given
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quantity. Absoulte tolerance in this case means, that for a given
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quantity. Absolute tolerance in this case means, that for a given
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quantity q and a given absolute tolerance of t_a the result should
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be between q-t_a and q+t_a. For a relative tolerance t_r the relative
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error should not be greater than t_r, i.e. abs(1 - (result/q)) < t_r.
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@ -22,7 +22,7 @@ mode = {file} or {zmq} or {mpi/one} or {mpi/two} :l
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socket-ID for server = *:5555, see description below
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{mpi/one} arg = none
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{mpi/two} arg = filename
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filename = file used to establish communication bewteen 2 MPI jobs :pre
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filename = file used to establish communication between 2 MPI jobs :pre
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:ule
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[Examples:]
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@ -340,7 +340,7 @@ MaxAtomForce is the maximum force component of any atom in replica i.
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When a NEB calculation does not converge properly, the supplementary
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information can help understanding what is going wrong. For instance
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when the path angle becomes accute, the definition of tangent used in
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when the path angle becomes acute, the definition of tangent used in
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the NEB calculation is questionable and the NEB cannot may diverge
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"(Maras)"_#Maras2.
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@ -150,8 +150,8 @@ indent"_fix_indent.html and "fix langevin"_fix_langevin.html. So you
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should think carefully as to whether that makes sense for the manner
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in which you are reprocessing the dump snapshots.
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If you only want the rerun script to perform analyses that do not
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involve pair interactions, such as use compute msd to calculated
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If you only want the rerun script to perform an analysis that does
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not involve pair interactions, such as use compute msd to calculated
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displacements over time, you do not need to define a "pair
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style"_pair_style.html, which may also mean neighbor lists will not
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need to be calculated which saves time. The "comm_modify
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