diff --git a/doc/src/fix_pimd.rst b/doc/src/fix_pimd.rst index 1767acb134..fda002484a 100644 --- a/doc/src/fix_pimd.rst +++ b/doc/src/fix_pimd.rst @@ -269,13 +269,25 @@ related tasks for each of the partitions, e.g. read_restart system_${ibead}.restart2 .. note:: - Fix *pimd/langevin* dumps the Catersian coordinates, but dumps the velocities and - forces in the normal mode representation. If the Catersian velocities and forces are + Fix *pimd/langevin* dumps the Cartesian coordinates, but dumps the velocities and + forces in the normal mode representation. If the Cartesian velocities and forces are needed, it is easy to perform the transformation when doing post-processing. It is recommended to dump the image flags (*ix iy iz*) for fix *pimd/langevin*. It will be useful if you want to calculate some estimators during post-processing. +Major differences of *fix pimd/nvt* and *fix pimd/langevin* are: + + #. *Fix pimd/nvt* includes Cartesian pimd, normal mode pimd, and centroid md. *Fix pimd/langevin* only intends to support normal mode pimd, as it is commonly enough for thermodynamic sampling. + #. *Fix pimd/nvt* uses Nose-Hoover chain thermostat. *Fix pimd/langevin* uses Langevin thermostat. + #. *Fix pimd/langevin* provides barostat, so the npt ensemble can be sampled. *Fix pimd/nvt* only support nvt ensemble. + #. *Fix pimd/langevin* provides several quantum estimators in output. + #. *Fix pimd/langevin* allows multiple processes for each bead. For *fix pimd/nvt*, there is a large chance that multi-process tasks for each bead may fail. + #. The dump of *fix pimd/nvt* are all Cartesian. *Fix pimd/langevin* dumps normal-mode velocities and forces, and Cartesian coordinates. + +Initially, the inter-replica communication and normal mode transformation parts of *fix pimd/langevin* are written based on +those of *fix pimd/nvt*, but are significantly revised. + Restart, fix_modify, output, run start/stop, minimize info """""""""""""""""""""""""""""""""""""""""""""""""""""""""""