Diffusion lammps 0ddcd03c13d5

Merge branch 'lammps-icms' into lammps-ryan
0ddcd03c13d5
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Authored by Ryan Houlihan <ryan.houlihan90@gmail.com> on Jun 3 2010, 15:57.

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Merge branch 'lammps-icms' into lammps-ryan

Details

Committed

Ryan Houlihan <ryan.houlihan90@gmail.com>

Jun 3 2010, 15:57

Pushed

junge

Oct 6 2016, 16:49

Parents

rLAMMPS077e25627011: add input example for dpd/tstat/omp
rLAMMPS7a98d901d064: Dihedral Harmonic with OMP

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Ryan Houlihan <ryan.houlihan90@gmail.com> committed rLAMMPS0ddcd03c13d5: Merge branch 'lammps-icms' into lammps-ryan (authored by Ryan Houlihan <ryan.houlihan90@gmail.com>).Jun 3 2010, 15:57

Merged Changes

This commit merges a very large number of changes. Only the first 50 are shown.

Commit	Author	Details	Committed
077e25627011	Axel Kohlmeyer	add input example for dpd/tstat/omp	Jun 3 2010
833df4bfec07	Axel Kohlmeyer	Merge branch 'lammps-awesome' into lammps-icms	Jun 3 2010
0c89650a4e50	Axel Kohlmeyer	new and much smaller tests for dpd and soft.	Jun 3 2010
4e677d0faac4	Peter Shannon	Merge branch 'lammps-axel' into lammps-icms	Jun 2 2010
23c72defb7ab	Peter Shannon	updated .gitignore in src	Jun 2 2010
932b33e87cc9	Peter Shannon	added in.melt-lj-gromacs-coul-gromacs and in.melt-lj-gromacs-coul-gromacs-omp	Jun 2 2010
0b2d6f260df2	Peter Shannon	added in.melt-lj-gromacs and in.melt-lj-gromacs-omp	Jun 2 2010
00c9f967a7a9	Peter Shannon	added in.melt-lj-expand and in.melt-lj-expand-omp	Jun 2 2010
31759d7b20fe	Peter Shannon	added in.melt-dpd-tstat and in.melt-dpd-tstat-omp	Jun 2 2010
8c1eb9ce08ac	Peter Shannon	added in.melt-dpd and in.melt-dpd-omp	Jun 2 2010
f183b25fe7dc	Peter Shannon	added in.melt-cg-cmm and in.melt-cg-cmm-omp	Jun 2 2010
eb2ec2a51797	Peter Shannon	added in.melt-lj96-cut and in.melt-lj96-cut-omp	Jun 2 2010
a6c38349e380	Peter Shannon	added in.melt-lj-cut-coul-long and in.melt-lj-cut-coul-long-omp	Jun 2 2010
611de16963a3	Peter Shannon	added in.melt-lj-cut-coul-debye and in.melt-lj-cut-coul-debye-omp	Jun 2 2010
c00a83f678dc	Peter Shannon	added in.melt-lj-cut-coul-cut and in.melt-lj-cut-coul-cut-omp	Jun 2 2010
57feea5010af	Peter Shannon	added in.melt-lj-charmm-coul-long and in.melt-lj-charmm-coul-long-omp	Jun 2 2010
d9bbef24dd70	Peter Shannon	added in.melt-lj-charmm-coul-charmm-implicit and in.melt-lj-charmm-coul-charmm…	Jun 2 2010
d6b1a9d13323	Peter Shannon	added in.melt-lj-charmm-coul-charmm and in.melt-lj-charmm-coul-charmm-omp	Jun 2 2010
a1fe8eda547d	Peter Shannon	added in.melt-born-coul-long and in.melt-born-coul-long-omp	Jun 2 2010
d93ffdcf4cf5	Peter Shannon	fix minor error in pair_lj_cut_coul_long_omp.cpp	Jun 2 2010
8d36344d0ae3	Axel Kohlmeyer	input example for OpenMP ewald.	Jun 2 2010
a9f2eb3ebcfa	Axel Kohlmeyer	reverse the order of indices in cs,sn arrays	Jun 2 2010
ebbf7a49445f	Axel Kohlmeyer	ignore copy of new ewald variant.	Jun 2 2010
092552914b11	Axel Kohlmeyer	nlocal is not used with charge lists.	Jun 2 2010
4941a30d33de	Axel Kohlmeyer	add openmp directive to force loop.	Jun 2 2010
0b62f0bf8572	Axel Kohlmeyer	add omp version for ewald (not yet threaded).	Jun 2 2010
d3f3d5a16d1d	Peter Shannon	Merge branch 'lammps-axel' into lammps-icms	Jun 2 2010
d846e7a1b522	Peter Shannon	Merge branch 'lammps-icms' of github.com:Skiphex/lammps-awesome into lammps-icms	Jun 2 2010
69f5a00743de	Peter Shannon	added in.melt-buck-coul-long and in.melt-buck-coul-long-omp	Jun 2 2010
8445db618207	Peter Shannon	fix minor error in pair_buck_coul_long_omp.cpp	Jun 2 2010
200387edc9c6	Peter Shannon	fix minor error in pair_born_coul_long_omp.cpp	Jun 2 2010
1329c12adad7	Axel Kohlmeyer	use force->numeric() instead of atof().	Jun 2 2010
0cdb88803143	Axel Kohlmeyer	Merge branch 'master' into lammps-icms	Jun 2 2010
d3342ae667b9	Axel Kohlmeyer	add some explanations about what speed to expect	Jun 2 2010
b844ff3a7bee	Axel Kohlmeyer	add "real world" example system for soft and dpd	Jun 2 2010
563bb15ac27c	Axel Kohlmeyer	added dpd/tstat/omp and adjusted dpd/omp to it.	Jun 2 2010
569ff28311c5	Axel Kohlmeyer	add multi-threaded DPD pair style.	Jun 2 2010
499e154aab28	Axel Kohlmeyer	another small optimization for soft/omp.	Jun 2 2010
e7035daa44eb	Axel Kohlmeyer	fix massive bug in soft/omp pair_style	Jun 2 2010
31fbc688cad8	Peter Shannon	Re-add virtual to destructor in pair_buck_coul_cut_omp.h	Jun 1 2010
9a58c4593598	Peter Shannon	Added in.melt-buck-coul-cut and in.melt-buck-coul-cut-omp	Jun 1 2010
ce23b5920f97	Peter Shannon	Minor fixes made to pair_buck_coul_cut_omp.cpp and pair_buck_coul_cut_omp.h	Jun 1 2010
91d52a93810c	Peter Shannon	Added in.melt-buck and in.melt-buck-omp	Jun 1 2010
c00c60c86dc6	sjplimp	git-svn-id: svn://svn.icms.temple.edu/lammps-ro/trunk@4219 f3b2605a-c512-4ea7…	Jun 1 2010
ac8c8e9d626d	Peter Shannon	remove log.lammps	Jun 1 2010
99dd16396534	sjplimp	git-svn-id: svn://svn.icms.temple.edu/lammps-ro/trunk@4217 f3b2605a-c512-4ea7…	Jun 1 2010
3ad6f1e88a5f	sjplimp	git-svn-id: svn://svn.icms.temple.edu/lammps-ro/trunk@4216 f3b2605a-c512-4ea7…	Jun 1 2010
d8d34a9d8247	Peter Shannon	new testing directory	Jun 1 2010
29b075c8a2e7	Peter Shannon	Added in.melt-cut-coul-cut and in.melt-cut-coul-cut-omp	Jun 1 2010
7537df44a698	Peter Shannon	Added in.melt-yukawa and in.melt-yukawa-omp	Jun 1 2010

Changes (142)
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Very Large Commit

This commit is very large. Load each file individually.

		Path
M		TODO.openmp
M		doc/Section_errors.html
M		doc/Section_errors.txt
M		doc/fix_ave_spatial.html
M		doc/fix_ave_spatial.txt
M		doc/fix_wall_reflect.html
M		doc/fix_wall_reflect.txt
M		doc/variable.html
M		doc/variable.txt
P		examples/USER/cg-cmm/peg-verlet/in.pegc12e8 Copied to examples/USER/cg-cmm/peg-verlet/in.pegc12e8-omp
M		examples/USER/cg-cmm/peg-verlet/in.pegc12e8-angle
P		examples/USER/cg-cmm/peg-verlet/in.pegc12e8-omp Copied from examples/USER/cg-cmm/peg-verlet/in.pegc12e8
P		examples/USER/cg-cmm/peg-verlet/parm.pegc12e8 Copied to examples/USER/cg-cmm/peg-verlet/parm.pegc12e8-omp
M		examples/USER/cg-cmm/peg-verlet/parm.pegc12e8-angle
P		examples/USER/cg-cmm/peg-verlet/parm.pegc12e8-omp Copied from examples/USER/cg-cmm/peg-verlet/parm.pegc12e8
A		examples/USER/openmp/CH.airebo
A		examples/USER/openmp/Si.sw
A		examples/USER/openmp/Si.tersoff
A		examples/USER/openmp/SiC.tersoff.zbl
A		examples/USER/openmp/data.bucky-swcnt
A		examples/USER/openmp/data.dpd
A		examples/USER/openmp/in.bucky-swcnt-airebo
A		examples/USER/openmp/in.bucky-swcnt-airebo-omp
A		examples/USER/openmp/in.dpd
A		examples/USER/openmp/in.dpd-omp
A		examples/USER/openmp/in.dpd-tstat
A		examples/USER/openmp/in.dpd-tstat-omp
P		examples/USER/openmp/in.ewald-omp Copied from examples/USER/openmp/in.gauss-diel-omp
P		examples/USER/openmp/in.gauss-diel-omp Copied to examples/USER/openmp/in.ewald-omp
A		examples/USER/openmp/in.si-vacancy
A		examples/USER/openmp/in.si-vacancy-omp
A		examples/USER/openmp/in.tersoff
A		examples/USER/openmp/in.tersoff-omp
A		examples/USER/openmp/in.tersoff_zbl
A		examples/USER/openmp/in.tersoff_zbl-omp
A		examples/USER/openmp/log.buck-swcnt-airebo
A		examples/USER/openmp/log.buck-swcnt-airebo-omp
A		examples/USER/openmp/log.dpd
A		examples/USER/openmp/log.dpd-omp
A		examples/USER/openmp/log.dpd-omp2
A		examples/USER/openmp/log.dpd-tstat
A		examples/USER/openmp/log.dpd-tstat-omp
A		examples/USER/openmp/log.dpd-tstat-omp2
A		examples/USER/openmp/log.ewald-omp
A		examples/USER/openmp/log.si-vacancy
A		examples/USER/openmp/log.si-vacancy-omp
A		examples/USER/openmp/log.si-vacancy-omp-2t
A	(dir)	scaling-results/
A		scaling-results/openmp-mpi-benchmark-data.ods
A		scaling-results/openmp-mpi-benchmark-data.pdf
M		src/.gitignore
M		src/ASPHERE/Install.sh
M		src/ASPHERE/compute_erotate_asphere.cpp
M		src/ASPHERE/compute_temp_asphere.cpp
V		src/{ASPHERE ← }/fix_nh_asphere.cpp
V		src/{ASPHERE ← }/fix_nh_asphere.h
M		src/ASPHERE/fix_nve_asphere.cpp
M		src/USER-CG-CMM/angle_cg_cmm.h
M		src/USER-CG-CMM/cg_cmm_parms.h
M		src/USER-CG-CMM/pair_cmm_common.h
M		src/USER-OPENMP/Install.sh
M		src/USER-OPENMP/README
A		src/USER-OPENMP/ewald_omp.cpp
A		src/USER-OPENMP/ewald_omp.h
M		src/USER-OPENMP/pair_airebo_omp.cpp
M		src/USER-OPENMP/pair_airebo_omp.h
M		src/USER-OPENMP/pair_born_coul_long_omp.cpp
M		src/USER-OPENMP/pair_buck_coul_cut_omp.cpp
P		src/USER-OPENMP/pair_buck_coul_cut_omp.h Copied to src/USER-OPENMP/pair_dpd_omp.h
M		src/USER-OPENMP/pair_buck_coul_long_omp.cpp
A		src/USER-OPENMP/pair_cg_cmm_omp.cpp
A		src/USER-OPENMP/pair_cg_cmm_omp.h
M		src/USER-OPENMP/pair_coul_diel_omp.cpp
P		src/USER-OPENMP/pair_dpd_omp.cpp Copied from src/USER-OPENMP/pair_soft_omp.cpp
P		src/USER-OPENMP/pair_dpd_omp.h Copied from src/USER-OPENMP/pair_buck_coul_cut_omp.h
A		src/USER-OPENMP/pair_dpd_tstat_omp.cpp
P		src/USER-OPENMP/pair_dpd_tstat_omp.h Copied from src/fix_wall_reflect.h
M		src/USER-OPENMP/pair_lj96_cut_omp.cpp
M		src/USER-OPENMP/pair_lj_cut_coul_long_omp.cpp
M		src/USER-OPENMP/pair_lj_cut_omp.cpp
M		src/USER-OPENMP/pair_omp.cpp
M		src/USER-OPENMP/pair_omp.h
P		src/USER-OPENMP/pair_soft_omp.cpp Copied to src/USER-OPENMP/pair_dpd_omp.cpp
M		src/USER-OPENMP/pair_sw_omp.cpp
M		src/USER-OPENMP/pair_sw_omp.h
A		src/USER-OPENMP/pair_tersoff_omp.cpp
A		src/USER-OPENMP/pair_tersoff_omp.h
A		src/USER-OPENMP/pair_tersoff_zbl_omp.cpp
A		src/USER-OPENMP/pair_tersoff_zbl_omp.h
M		src/fix_deposit.h
M		src/fix_move.cpp
M		src/fix_move.h
V		src/{ → ASPHERE}/fix_nh_asphere.cpp
V		src/{ → ASPHERE}/fix_nh_asphere.h
M		src/fix_nh_sphere.cpp
M		src/fix_nve_sphere.cpp
M		src/fix_wall_reflect.cpp
P		src/fix_wall_reflect.h Copied to src/USER-OPENMP/pair_dpd_tstat_omp.h
M		src/group.cpp
M		src/group.h
M		src/pair_lj96_cut.cpp
M		src/variable.cpp
M		src/version.h
A	(dir)	tests/
A		tests/in.melt-born-coul-long
A		tests/in.melt-born-coul-long-omp
A		tests/in.melt-buck
A		tests/in.melt-buck-coul-cut
A		tests/in.melt-buck-coul-cut-omp
A		tests/in.melt-buck-coul-long
A		tests/in.melt-buck-coul-long-omp
A		tests/in.melt-buck-omp
A		tests/in.melt-cg-cmm
A		tests/in.melt-cg-cmm-omp
A		tests/in.melt-cut-coul-cut
A		tests/in.melt-cut-coul-cut-omp
A		tests/in.melt-dpd
A		tests/in.melt-dpd-omp
A		tests/in.melt-dpd-tstat
A		tests/in.melt-dpd-tstat-omp
A		tests/in.melt-lj-charmm-coul-charmm
A		tests/in.melt-lj-charmm-coul-charmm-implicit
A		tests/in.melt-lj-charmm-coul-charmm-implicit-omp
A		tests/in.melt-lj-charmm-coul-charmm-omp
A		tests/in.melt-lj-charmm-coul-long
A		tests/in.melt-lj-charmm-coul-long-omp
A		tests/in.melt-lj-cut-coul-cut
A		tests/in.melt-lj-cut-coul-cut-omp
A		tests/in.melt-lj-cut-coul-debye
A		tests/in.melt-lj-cut-coul-debye-omp
A		tests/in.melt-lj-cut-coul-long
A		tests/in.melt-lj-cut-coul-long-omp
A		tests/in.melt-lj-expand
A		tests/in.melt-lj-expand-omp
A		tests/in.melt-lj-gromacs
A		tests/in.melt-lj-gromacs-coul-gromacs
A		tests/in.melt-lj-gromacs-coul-gromacs-omp
A		tests/in.melt-lj-gromacs-omp
A		tests/in.melt-lj96-cut
A		tests/in.melt-lj96-cut-omp
A		tests/in.melt-yukawa
A		tests/in.melt-yukawa-omp