All of the styles define point particles, except the ellipsoid and +granular and peri styles. These define finite-size particles. +For ellipsoidal systems, the shape command is used to +specify the size and shape of particles, which can be spherical or +aspherical. For granular systems, the particles are spherical and +each has a specified diameter. For peri systems, the particles are +spherical and each has a specified volume. +
+All of the styles assign mass to particles on a per-type basis, using +the mass command, except the granular and peri styles. +For granular systems, the specified diameter and density are used to +calculate each particle's mass. For peri systems, the speficied +volume and density are used to calculate each particle's mass. +
+Only the dpd and granular styles communicate velocities with ghost +atoms; the others do not. This is because the pairwise interactions +calculated by the pair_style dpd and pair_style +granular commands require velocities. +
+Typically, simulations require only a single (non-hybrid) atom style. If some atoms in the simulation do not have all the properties defined by a particular style, use the simplest style that defines all the @@ -74,8 +95,8 @@ If some atoms have bonds, but others do not, use the bond style.
The only scenario where the hybrid style is needed is if there is no -single style which defines all needed properties of all atoms. -E.g. if you want charged DPD particles, you would need to use +single style which defines all needed properties of all atoms. For +example, if you want charged DPD particles, you would need to use "atom_style hybrid dpd charge". When a hybrid style is used, atoms store and communicate the union of all quantities implied by the individual styles. diff -Naur lammps-29Jun09/doc/atom_style.txt lammps-30Jun09/doc/atom_style.txt --- lammps-29Jun09/doc/atom_style.txt 2009-06-24 10:08:00.000000000 -0600 +++ lammps-30Jun09/doc/atom_style.txt 2009-06-30 08:49:39.000000000 -0600 @@ -62,6 +62,27 @@ {molecular} | bonds, angles, dihedrals, impropers | uncharged molecules | {peri} | density, volume | mesocopic Peridynamic models :tb(c=3,s=|) +All of the styles define point particles, except the {ellipsoid} and +{granular} and {peri} styles. These define finite-size particles. +For {ellipsoidal} systems, the "shape"_shape.html command is used to +specify the size and shape of particles, which can be spherical or +aspherical. For {granular} systems, the particles are spherical and +each has a specified diameter. For {peri} systems, the particles are +spherical and each has a specified volume. + +All of the styles assign mass to particles on a per-type basis, using +the "mass"_mass.html command, except the {granular} and {peri} styles. +For {granular} systems, the specified diameter and density are used to +calculate each particle's mass. For {peri} systems, the speficied +volume and density are used to calculate each particle's mass. + +Only the {dpd} and {granular} styles communicate velocities with ghost +atoms; the others do not. This is because the pairwise interactions +calculated by the "pair_style dpd"_pair_dpd.html and "pair_style +granular"_pair_gran.html commands require velocities. + +:line + Typically, simulations require only a single (non-hybrid) atom style. If some atoms in the simulation do not have all the properties defined by a particular style, use the simplest style that defines all the @@ -70,8 +91,8 @@ If some atoms have bonds, but others do not, use the {bond} style. The only scenario where the {hybrid} style is needed is if there is no -single style which defines all needed properties of all atoms. -E.g. if you want charged DPD particles, you would need to use +single style which defines all needed properties of all atoms. For +example, if you want charged DPD particles, you would need to use "atom_style hybrid dpd charge". When a hybrid style is used, atoms store and communicate the union of all quantities implied by the individual styles. diff -Naur lammps-29Jun09/doc/dump.html lammps-30Jun09/doc/dump.html --- lammps-29Jun09/doc/dump.html 2009-03-17 10:11:05.000000000 -0600 +++ lammps-30Jun09/doc/dump.html 2009-06-30 08:49:32.000000000 -0600 @@ -194,7 +194,10 @@
Dumps are performed on timesteps that are a multiple of N (including timestep 0) and on the last timestep of a minimization if the -minimization converges. N can be changed between runs by using the +minimization converges. A dump is also performed on the very first +timestep after the dump command is invoked. This can be useful +following a minimization which may converge and end on +an arbitrary timestep. N can be changed between runs by using the dump_modify command (not allowed for dcd style).
The specified filename determines how the dump file(s) is written. diff -Naur lammps-29Jun09/doc/dump.txt lammps-30Jun09/doc/dump.txt --- lammps-29Jun09/doc/dump.txt 2009-03-17 10:11:05.000000000 -0600 +++ lammps-30Jun09/doc/dump.txt 2009-06-30 08:49:32.000000000 -0600 @@ -184,7 +184,10 @@ Dumps are performed on timesteps that are a multiple of N (including timestep 0) and on the last timestep of a minimization if the -minimization converges. N can be changed between runs by using the +minimization converges. A dump is also performed on the very first +timestep after the dump command is invoked. This can be useful +following a "minimization"_minimize.html which may converge and end on +an arbitrary timestep. N can be changed between runs by using the "dump_modify"_dump_modify.html command (not allowed for {dcd} style). The specified filename determines how the dump file(s) is written. diff -Naur lammps-29Jun09/src/output.cpp lammps-30Jun09/src/output.cpp --- lammps-29Jun09/src/output.cpp 2009-04-10 17:20:41.000000000 -0600 +++ lammps-30Jun09/src/output.cpp 2009-06-30 08:43:45.000000000 -0600 @@ -139,8 +139,8 @@ for (int idump = 0; idump < ndump; idump++) { if (strcmp(dump[idump]->style,"custom") == 0) modify->clearstep_compute(); - if (ntimestep % dump_every[idump] == 0 && - last_dump[idump] != ntimestep) { + if ((ntimestep % dump_every[idump] == 0 && + last_dump[idump] != ntimestep) || last_dump[idump] < 0) { dump[idump]->write(); last_dump[idump] = ntimestep; }