lammps

Files

Tim Mattox f9c7fa973b USER-DPD: propagate a minor performance bugfix throughout the DPDE code

The fix_shardlow_kokkos.cpp code had already factored out a redundant
sqrt() calculation in the innermost loop of ssa_update_dpde().  This
changeset propagates an equivilent optimization to:
  fix_shardlow.cpp
  pair_dpd_fdt_energy.cpp
  pair_dpd_fdt_energy_kokkos.cpp
The alpha_ij variable was really just an [itype][jtype] lookup parameter,
replacing a sqrt() and two multiplies per interacting particle pair
by a cached memory read.  Even if there isn't much time savings, the
code is now consistent across the various versions.

2018-07-18 10:50:22 -05:00

atom_vec_dpd.cpp

USER-DPD: bugfix for AtomVecDPD::unpack_restart() and the Kokkos version

2018-05-09 15:00:10 -05:00

atom_vec_dpd.h

git-svn-id: svn://svn.icms.temple.edu/lammps-ro/trunk@15253 f3b2605a-c512-4ea7-a41b-209d697bcdaa

2016-07-01 23:31:52 +00:00

compute_dpd_atom.cpp

replace C-style include files with their C++ equivalents

2018-04-27 18:00:24 -04:00

compute_dpd_atom.h

git-svn-id: svn://svn.icms.temple.edu/lammps-ro/trunk@15203 f3b2605a-c512-4ea7-a41b-209d697bcdaa

2016-06-17 23:48:15 +00:00

compute_dpd.cpp

git-svn-id: svn://svn.icms.temple.edu/lammps-ro/trunk@15203 f3b2605a-c512-4ea7-a41b-209d697bcdaa

2016-06-17 23:48:15 +00:00

compute_dpd.h

git-svn-id: svn://svn.icms.temple.edu/lammps-ro/trunk@15203 f3b2605a-c512-4ea7-a41b-209d697bcdaa

2016-06-17 23:48:15 +00:00

fix_dpd_energy.cpp

replace C-style include files with their C++ equivalents

2018-04-27 18:00:24 -04:00

fix_dpd_energy.h

add C++ format identifiers to .h files

2017-06-20 16:18:34 -04:00

fix_eos_cv.cpp

replace C-style include files with their C++ equivalents

2018-04-27 18:00:24 -04:00

fix_eos_cv.h

USER-DPD: Update the header files to properly document all error statements

2016-12-15 17:39:15 -05:00

fix_eos_table_rx.cpp

replace C-style include files with their C++ equivalents

2018-04-27 18:00:24 -04:00

fix_eos_table_rx.h

Fix spelling "correction" from 3a054d1a: iterations not interactions. :-)

2017-03-07 15:41:06 -05:00

fix_eos_table.cpp

replace C-style include files with their C++ equivalents

2018-04-27 18:00:24 -04:00

fix_eos_table.h

USER-DPD: Update the header files to properly document all error statements

2016-12-15 17:39:15 -05:00

fix_rx.cpp

replace pointless use of strncat() emulating strcat() with plain strcat()

2018-05-08 08:49:05 -04:00

fix_rx.h

Merge branch 'master' into USER-DPD_kokkos_testing

2017-06-26 09:36:30 -06:00

fix_shardlow.cpp

USER-DPD: propagate a minor performance bugfix throughout the DPDE code

2018-07-18 10:50:22 -05:00

fix_shardlow.h

replace C-style include files with their C++ equivalents

2018-04-27 18:00:24 -04:00

nbin_ssa.cpp

Removing atom2bin change since ssa neighlists aren't be used for occasional lists

2017-06-19 15:23:33 -06:00

nbin_ssa.h

replace C-style include files with their C++ equivalents

2018-04-27 18:00:24 -04:00

npair_half_bin_newton_ssa.cpp

remove dead code in various neighbor list related source files

2018-02-08 13:07:56 -05:00

npair_half_bin_newton_ssa.h

USER-DPD: make the kokkos and non-kokkos fix_shardlow match more closely

2017-11-03 12:51:37 -05:00

nstencil_half_bin_2d_newton_ssa.cpp

USER-DPD: move centroid bin of stencil_ssa to the first slot.

2017-02-22 15:08:23 -05:00

nstencil_half_bin_2d_newton_ssa.h

USER-DPD: new neighbor list code for SSA that gives neighbors to ghosts.

2017-02-22 15:08:17 -05:00

nstencil_half_bin_3d_newton_ssa.cpp

USER-DPD: move centroid bin of stencil_ssa to the first slot.

2017-02-22 15:08:23 -05:00

nstencil_half_bin_3d_newton_ssa.h

USER-DPD: new neighbor list code for SSA that gives neighbors to ghosts.

2017-02-22 15:08:17 -05:00

nstencil_ssa.h

USER-DPD: change nstencil_ssa[] to eliminate a corner case

2017-02-22 15:08:22 -05:00

pair_dpd_fdt_energy.cpp

USER-DPD: propagate a minor performance bugfix throughout the DPDE code

2018-07-18 10:50:22 -05:00

pair_dpd_fdt_energy.h

USER-DPD: propagate a minor performance bugfix throughout the DPDE code

2018-07-18 10:50:22 -05:00

pair_dpd_fdt.cpp

replace C-style include files with their C++ equivalents

2018-04-27 18:00:24 -04:00

pair_dpd_fdt.h

USER-DPD: fix a segfault when using constant temperature (DPD vs. DPDE)

2017-11-07 13:57:29 -06:00

pair_exp6_rx.cpp

replace C-style include files with their C++ equivalents

2018-04-27 18:00:24 -04:00

pair_exp6_rx.h

Merge branch 'master' into USER-DPD_kokkos_testing

2017-06-26 09:36:30 -06:00

pair_multi_lucy_rx.cpp

replace C-style include files with their C++ equivalents

2018-04-27 18:00:24 -04:00

pair_multi_lucy_rx.h

Merge branch 'master' into USER-DPD_kokkos_testing

2017-06-26 09:36:30 -06:00

pair_multi_lucy.cpp

replace C-style include files with their C++ equivalents

2018-04-27 18:00:24 -04:00

pair_multi_lucy.h

USER-DPD: Fix #define typo in pair_multi_lucy.h and pair_multi_lucy_rx.h

2016-12-16 10:08:30 -05:00

pair_table_rx.cpp

replace C-style include files with their C++ equivalents

2018-04-27 18:00:24 -04:00

pair_table_rx.h

add C++ format identifiers to .h files

2017-06-20 16:18:34 -04:00

random_external_state.h

replace C-style include files with their C++ equivalents

2018-04-27 18:00:24 -04:00

README

git-svn-id: svn://svn.icms.temple.edu/lammps-ro/trunk@14552 f3b2605a-c512-4ea7-a41b-209d697bcdaa

2016-02-04 20:39:00 +00:00

README

This package implements the dissipative particle dynamics (DPD) method
under isothermal, isoenergetic, isobaric and isenthalpic conditions.
The DPD equations of motion are integrated efficiently through the
Shardlow splitting algorithm.

Currently, the package has the following features:

* A new DPD atom style for tracking the DPD particle internal energies
  and internal temperature

* Compute commands for accessing the DPD particle internal energies
  and internal temperature

* "fix eos" commands for relating the DPD internal energy to the DPD
  internal temperature through a coarse-grained particle
  equation-of-state

* "fix shardlow" command for integrating the stochastic ODEs

* Pair styles for modeling a DPD fluid

* Commands for setting the particle internal temperature

See the doc pages for "atom style dpd", "compute dpd" and "compute
dpd/atom", "fix eos/cv" and "fix eos/table", "fix shardlow", "pair
dpd/conservative" and "pair dpd/fdt" and "pair dpd/fdt/energy"
commands to get started.  At the bottom of the doc page are many links
to additional documentation contained in the doc/USER/dpd directory.

There are example scripts for using this package in examples/USER/dpd.

The primary people who created this package are James Larentzos
(james.p.larentzos.civ at mail.mil), Timothy Mattox (Timothy.Mattox at
engilitycorp.com) and John Brennan (john.k.brennan.civ at mail.mil).
Contact them directly if you have questions.