Diffusion lammps e150f711961e

Merge branch 'lammps-icms' into respa-for-fixes
e150f711961e
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Authored by Axel Kohlmeyer <akohlmey@gmail.com> on Jun 10 2016, 22:29.

Description

Merge branch 'lammps-icms' into respa-for-fixes

Details

Committed

Axel Kohlmeyer <akohlmey@gmail.com>

Jun 10 2016, 22:29

Pushed

junge

Oct 6 2016, 16:49

Parents

rLAMMPSb7471edf37c6: prototype implementation, that will allow to select the respa level where fixes…
rLAMMPSc834801277b2: plug a bunch of memory leaks detected by valgrind

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Axel Kohlmeyer <akohlmey@gmail.com> committed rLAMMPSe150f711961e: Merge branch 'lammps-icms' into respa-for-fixes (authored by Axel Kohlmeyer <akohlmey@gmail.com>).Jun 10 2016, 22:29

Merged Changes

Commit	Author	Details	Committed
c834801277b2	Axel Kohlmeyer	plug a bunch of memory leaks detected by valgrind	Jun 10 2016
35f3842afe9a	Axel Kohlmeyer	fix a bunch of minor issues and a (big) memory leak detected by coverity scan	Jun 10 2016
d2ca16217aab	Axel Kohlmeyer	remove pointless casts of constants to double	Jun 10 2016
58324d1e8375	Axel Kohlmeyer	remove no longer needed class member	Jun 10 2016
5cf47b16bcf2	Axel Kohlmeyer	use a more portable way to determine the host/node name	Jun 10 2016
ee08bed36506	Axel Kohlmeyer	Merge remote-tracking branch 'lammps-ro/master' into lammps-icms	Jun 10 2016
02686b287ad1	Axel Kohlmeyer	Merge branch 'colvars-update' into lammps-icms	Jun 10 2016
d83add2fcf4c	Axel Kohlmeyer	Merge branch 'merge-pull-87' into lammps-icms	Jun 10 2016
35777976fb1b	Axel Kohlmeyer	fix permissions of USER-DPD input examples	Jun 10 2016
48cec4d7d21a	Axel Kohlmeyer	update colvars library to version 2016-06-09	Jun 10 2016
cce37f71ffbd	Tim Mattox	Performance enhancements for USER-DPD 1) For an ideal fluid benchmark: ~15%…	Jun 10 2016
5631254f2fa5	sjplimp	git-svn-id: svn://svn.icms.temple.edu/lammps-ro/trunk@15161 f3b2605a-c512-4ea7…	Jun 9 2016
84de575cc7ea	athomps	fixed case where no axial components are active	Jun 9 2016

Changes (63)

				Path
	M			doc/html/_sources/fix_ehex.txt
	M			doc/html/fix_ehex.html
	M			doc/html/searchindex.js
	M			doc/src/PDF/colvars-refman-lammps.pdf
	M			doc/src/fix_ehex.txt
	M			examples/USER/dpd/dpdrx-shardlow/in.dpdrx
	M			examples/USER/dpd/dpdrx-shardlow/kinetics.dpdrx
	M			examples/USER/dpd/dpdrx-shardlow/params.exp6
	M			examples/USER/dpd/dpdrx-shardlow/table.eos
	M			examples/USER/dpd/dpdrx-shardlow/thermo.dpdrx
	M			examples/USER/dpd/dpdrx-shardlow/thermo.dpdrx.new
	M			lib/colvars/colvar.cpp
	M			lib/colvars/colvar.h
	M			lib/colvars/colvaratoms.cpp
	M			lib/colvars/colvaratoms.h
	M			lib/colvars/colvarbias.cpp
	M			lib/colvars/colvarbias.h
	M			lib/colvars/colvarbias_abf.cpp
	M			lib/colvars/colvarbias_histogram.cpp
	M			lib/colvars/colvarbias_meta.cpp
	M			lib/colvars/colvarbias_meta.h
	M			lib/colvars/colvarbias_restraint.cpp
	M			lib/colvars/colvarbias_restraint.h
	M			lib/colvars/colvarcomp.cpp
	M			lib/colvars/colvarcomp.h
	M			lib/colvars/colvarcomp_angles.cpp
	M			lib/colvars/colvarcomp_coordnums.cpp
	M			lib/colvars/colvarcomp_distances.cpp
	M			lib/colvars/colvarcomp_protein.cpp
	M			lib/colvars/colvarcomp_rotations.cpp
	M			lib/colvars/colvardeps.cpp
	M			lib/colvars/colvardeps.h
	M			lib/colvars/colvargrid.cpp
	M			lib/colvars/colvargrid.h
	M			lib/colvars/colvarmodule.cpp
	M			lib/colvars/colvarmodule.h
	M			lib/colvars/colvarparse.cpp
	M			lib/colvars/colvarparse.h
	M			lib/colvars/colvarproxy.h
	M			lib/colvars/colvarscript.cpp
	M			lib/colvars/colvarscript.h
	M			lib/colvars/colvartypes.h
	M			lib/colvars/colvarvalue.cpp
	M			lib/colvars/colvarvalue.h
	M			src/Make.py
	M			src/RIGID/fix_rattle.cpp
	M			src/RIGID/fix_rattle.h
	M			src/USER-DPD/atom_vec_dpd.cpp
	M			src/USER-DPD/atom_vec_dpd.h
	M			src/USER-DPD/compute_dpd.cpp
	M			src/USER-DPD/fix_eos_cv.cpp
	M			src/USER-DPD/fix_eos_table.cpp
	M			src/USER-DPD/fix_eos_table_rx.cpp
	M			src/USER-DPD/fix_rx.cpp
	M			src/USER-DPD/fix_shardlow.cpp
	M			src/USER-DPD/fix_shardlow.h
	M			src/USER-DPD/pair_exp6_rx.cpp
	M			src/USER-DPD/pair_multi_lucy.cpp
	M			src/USER-DPD/pair_multi_lucy_rx.cpp
	M			src/USER-DPD/pair_table_rx.cpp
	M			src/atom.cpp
	M			src/atom.h
	M			src/fix_nh.cpp