Diffusion lammps (lammm-devel) History

USER-OPENMP
lammm-devel8366490d01387dec40c4c6b…

Jun 5 2010

convert the remaining eam styles to /omp.
8366490d0138
·Axel Kohlmeyer on Jun 5 2010, 06:40.
fix race conditions around master-only MPI calls.
2b9bb6872173
·Axel Kohlmeyer on Jun 5 2010, 04:12.
remove unneeded code.
0d5eaa4d14b0
·Axel Kohlmeyer on Jun 5 2010, 03:58.
add /omp version of EAM pair style.
fe7e8aa5692d
·Axel Kohlmeyer on Jun 5 2010, 03:43.

Jun 4 2010

mirror change to mainline code.
6ce32e9532b1
·Axel Kohlmeyer on Jun 4 2010, 12:21.
fix another initialization bug.
81d6f3d6fe5b
·Axel Kohlmeyer on Jun 4 2010, 01:08.
per thread energy array was not properly zeroed.
0efa2e254796
·Axel Kohlmeyer on Jun 4 2010, 00:54.

Jun 3 2010

Merge branch 'lammps-awesome' into lammps-icms
de2c71bff4e8
·Axel Kohlmeyer on Jun 3 2010, 21:26.
Merge branch 'lammps-icms' of github.com:Skiphex/lammps-awesome into lammps-icms
7eddf8caca46
·Peter Shannon on Jun 3 2010, 21:08.
minor fixes made to dihedral_harmonic_omp.cpp
06c9c6aa5a07
·Peter Shannon on Jun 3 2010, 21:07.
updated Install.sh in USER-OPENMP
93d93ab985b9
·Peter Shannon on Jun 3 2010, 21:06.
Dihedral multi harmonic with OMP implemented
1bc519ac1323
·Ryan Houlihan on Jun 3 2010, 20:58.
Dihedral OPLS with OMP implemented
a61bcd84c9b0
·Ryan Houlihan on Jun 3 2010, 20:45.
Changed nnfrom and nnto to nfrom nto
5deacd952ff5
·Ryan Houlihan on Jun 3 2010, 20:44.
added OpenMP vers of dihedral styles to Install.sh
925783183597
·Axel Kohlmeyer on Jun 3 2010, 18:38.
Merge branch 'lammps-icms' into lammps-ryan
0ddcd03c13d5
·Ryan Houlihan on Jun 3 2010, 15:57.

Jun 2 2010

Dihedral Harmonic with OMP
7a98d901d064
·Ryan Houlihan on Jun 2 2010, 23:39.
Merge branch 'lammps-axel' into lammps-icms
4e677d0faac4
·Peter Shannon on Jun 2 2010, 22:52.
fix minor error in pair_lj_cut_coul_long_omp.cpp
d93ffdcf4cf5
·Peter Shannon on Jun 2 2010, 21:06.
Dihedral parent class with OMP implimentation
acb302189dab
·Ryan Houlihan on Jun 2 2010, 20:59.
reverse the order of indices in cs,sn arrays
a9f2eb3ebcfa
·Axel Kohlmeyer on Jun 2 2010, 20:50.
nlocal is not used with charge lists.
092552914b11
·Axel Kohlmeyer on Jun 2 2010, 20:26.
add openmp directive to force loop.
4941a30d33de
·Axel Kohlmeyer on Jun 2 2010, 20:25.
add omp version for ewald (not yet threaded).
0b62f0bf8572
·Axel Kohlmeyer on Jun 2 2010, 20:22.
Merge branch 'lammps-axel' into lammps-icms
d3f3d5a16d1d
·Peter Shannon on Jun 2 2010, 17:38.
fix minor error in pair_buck_coul_long_omp.cpp
8445db618207
·Peter Shannon on Jun 2 2010, 17:35.
fix minor error in pair_born_coul_long_omp.cpp
200387edc9c6
·Peter Shannon on Jun 2 2010, 17:35.
use force->numeric() instead of atof().
1329c12adad7
·Axel Kohlmeyer on Jun 2 2010, 14:30.
add some explanations about what speed to expect
d3342ae667b9
·Axel Kohlmeyer on Jun 2 2010, 03:18.
added dpd/tstat/omp and adjusted dpd/omp to it.
563bb15ac27c
·Axel Kohlmeyer on Jun 2 2010, 02:34.
add multi-threaded DPD pair style.
569ff28311c5
·Axel Kohlmeyer on Jun 2 2010, 02:08.
another small optimization for soft/omp.
499e154aab28
·Axel Kohlmeyer on Jun 2 2010, 02:00.
fix massive bug in soft/omp pair_style
e7035daa44eb
·Axel Kohlmeyer on Jun 2 2010, 01:46.

Jun 1 2010

Re-add virtual to destructor in pair_buck_coul_cut_omp.h
31fbc688cad8
·Peter Shannon on Jun 1 2010, 23:27.
Minor fixes made to pair_buck_coul_cut_omp.cpp and pair_buck_coul_cut_omp.h
ce23b5920f97
·Peter Shannon on Jun 1 2010, 22:57.
some minor rearrangements
b66c416fe927
·Axel Kohlmeyer on Jun 1 2010, 01:30.
add some tersoff potential optimizations
37665debb9f2
·Axel Kohlmeyer on Jun 1 2010, 00:43.

May 31 2010

added OpenMP versions of tersoff and tersoff/zbl
ec523ee3ef3b
·Axel Kohlmeyer on May 31 2010, 23:40.
need to call thread-safe tally function.
2b9abca74b86
·Axel Kohlmeyer on May 31 2010, 22:30.
Update README.
6641c3b0abe9
·Axel Kohlmeyer on May 31 2010, 22:08.
update Install.sh to current state. reordered.
fdc835377291
·Axel Kohlmeyer on May 31 2010, 22:00.
added OpenMP version of non-charged cg/cmm style.
266fef3baae8
·Axel Kohlmeyer on May 31 2010, 21:42.

May 29 2010

remove executable permissions from c++ sources
e2d5014a5a2c
·Axel Kohlmeyer on May 29 2010, 01:47.
Merge branch 'openmp-pair-styles' into lammps-icms
8522946f91fa
·Axel Kohlmeyer on May 29 2010, 01:42.
Merge branch 'lammps-awesome' into lammps-icms
e70e9e49e1d4
·Axel Kohlmeyer on May 29 2010, 01:42.
finish OpenMP version of AIREBO. test looks ok.
037ef2ae6aa7
·Axel Kohlmeyer on May 29 2010, 01:28.

May 28 2010

Added a #include <omp.h>
93e95bf1f32f
·Ryan Houlihan on May 28 2010, 22:40.
Leonard Jones Gromacs with OMP
e5ead4f83489
·Ryan Houlihan on May 28 2010, 22:34.
Leonard Jones Expand with OMP
98f60f404a47
·Ryan Houlihan on May 28 2010, 22:13.
Leonard Jones Gromacs Coul Gromacs with OMP
a8d74088fdfa
·Ryan Houlihan on May 28 2010, 22:02.
USER-OPENMP/pair_lj_expand_omp.cpp
d9249100f52d
·Ryan Houlihan on May 28 2010, 22:00.
perform various optimizations to AIREBO/omp.
958617331708
·Axel Kohlmeyer on May 28 2010, 19:45.
added templated constants to FREBO method.
56540fdd9abf
·Axel Kohlmeyer on May 28 2010, 17:36.
Merge branch 'lammps-icms' of git://git.icms.temple.edu/lammps-icms into lammps…
5535101208da
·Ryan Houlihan on May 28 2010, 15:53.
Lennoard Jones potental cut coul long with OMP
8b407c4846b5
·rhouliha on May 28 2010, 15:42.
all newton_pair need to be NEWTON_PAIR constants.
83cfeb82d47d
·Axel Kohlmeyer on May 28 2010, 06:53.
add more thread-safe tally functions
ba85f87df241
·Axel Kohlmeyer on May 28 2010, 06:53.
add OMP variants of AIREBO potentials. no OpenMP.
68a8fc17633d
·Axel Kohlmeyer on May 28 2010, 02:47.
extend templated constants to twobody & threebody
fd271bd09885
·Axel Kohlmeyer on May 28 2010, 02:45.
add multi-threaded stillinger-weber pair style
df90a73a4805
·Axel Kohlmeyer on May 28 2010, 02:35.
add thread safe version of ev_tally3()
106f0354a986
·Axel Kohlmeyer on May 28 2010, 01:13.

May 27 2010

Changes made to USER-OPENMP/Install.sh again
9de98b76c4c1
·Peter Shannon on May 27 2010, 22:54.
Changes made to USER-OPENMP/Install.sh
aa58e10ae8bd
·Peter Shannon on May 27 2010, 22:46.
Addition of pair_yukawa_omp(.cpp/.h)
82b8f7aa1653
·Peter Shannon on May 27 2010, 22:43.
Addition of pair_soft_omp(.cpp/.h)
bf17fefd0671
·Peter Shannon on May 27 2010, 22:43.
Addition of pair_morse_omp(.cpp/.h)
b436992f6713
·Peter Shannon on May 27 2010, 22:42.
Addition of pair_lj_smooth_omp(.cpp/.h)
ee981f70b9da
·Peter Shannon on May 27 2010, 22:42.
Addition of pair_lj_cut_coul_cut_omp(.cpp/.h) and pair_lj_cut_coul_debye_omp(.
dbd08d56a5b1
·Peter Shannon on May 27 2010, 22:40.
Addition of pair_lj_charmm_coul_charmm_omp(.cpp/.h)
4eb40cc527a8
·Peter Shannon on May 27 2010, 22:38.
Addition of pair_lj_charmm_coul_charmm_implicit_omp(.cpp/.h)
9739852a0949
·Peter Shannon on May 27 2010, 22:36.
Merge branch 'lammps-icms' of github.com:Skiphex/lammps-awesome into lammps-icms
5fa3ca72b965
·Peter Shannon on May 27 2010, 22:31.
Addition of pair_lj96_cut_omp(.cpp/.h)
a04413faeda9
·Peter Shannon on May 27 2010, 22:30.
coul_long with OMP
e75489d94fac
·rhouliha on May 27 2010, 22:22.
coul_diel with OMP
0df846b93291
·rhouliha on May 27 2010, 22:21.
coul_debye with OMP
db6f79e29529
·rhouliha on May 27 2010, 22:21.
Buckingham potential coul long with OMP
86979564f2de
·rhouliha on May 27 2010, 22:19.
Addition of pair_born_coul_long_omp(.cpp/.h)
b4401ba9ed96
·Peter Shannon on May 27 2010, 22:17.
Buckingham coul cut with OMP
681c23db5078
·rhouliha on May 27 2010, 22:12.
Addition of pair_buck_omp(.cpp/.h)
662dc64b5fe1
·Peter Shannon on May 27 2010, 22:04.
Merge branch 'lammps-axel' into lammps-icms
89a04320a2f7
·Peter Shannon on May 27 2010, 21:35.
force spline table build for spline interpolation.
eb095b1698a6
·Axel Kohlmeyer on May 27 2010, 20:38.
Addition of pair_coul_cut_omp(.cpp/.h) to USER-OPENMP
4f3da1818fb0
·Peter Shannon / Skiphex <Skiphex> on May 27 2010, 20:20.

May 26 2010

implement OpenMP support and templated innerloops.
d62cf558675b
·Axel Kohlmeyer on May 26 2010, 22:27.
declare virtual what is virtual in the base class
354ea7626f6f
·Axel Kohlmeyer on May 26 2010, 22:08.
added preliminary version of pair_style table/omp
9511645411b8
·Axel Kohlmeyer on May 26 2010, 21:03.

May 25 2010

added OpenMP version of the gauss potential.
dc5aec4a1cac
·Axel Kohlmeyer on May 25 2010, 20:14.

May 22 2010

fix bug in eval_middle() for lj/cut. forgot offset.
c22dd41ec879
·Axel Kohlmeyer on May 22 2010, 23:50.
more repetitive thread setup support to header
d4ebf4049d23
·Axel Kohlmeyer on May 22 2010, 20:58.

May 8 2010

add brackets since omp barrier pragma must precede a single statement
fb76cb432563
·Axel Kohlmeyer on May 8 2010, 17:56.

May 6 2010

add OpenMP version of CHARMM pair potential with long range coulomb
ebe8ae71ff95
·Axel Kohlmeyer on May 6 2010, 05:13.
enable r-RESPA. it is implemented but untested.
61e202bc9519
·Axel Kohlmeyer on May 6 2010, 05:12.

May 2 2010

move the force reduction to a (inlined) method in the PairOMP parent class.
da8e879177f0
·Axel Kohlmeyer on May 2 2010, 23:51.
implement "template trick" to speed up lj/cut/omp.
321f9ac6008e
·Axel Kohlmeyer on May 2 2010, 21:51.
declared all methods virtual that were set to virtual in the pair base class.
e5dea25ad19c
·Axel Kohlmeyer on May 2 2010, 21:05.

Apr 29 2010

added openmp parallelisation to r-RESPA compute methods.
5bcacdad8bf1
·Axel Kohlmeyer on Apr 29 2010, 02:35.
implement OpenMP multi-threading for lj/cut/omp with verlet.
dc0de1a1da06
·Axel Kohlmeyer on Apr 29 2010, 02:08.
change OpenMP base pair class and lj/cut/omp class to call the threading setup…
c1ea64012c29
·Axel Kohlmeyer on Apr 29 2010, 01:36.

Apr 28 2010

added a version of the lj/cut pair style that is derived from PairOMP instead…
e7cf9761fb0d
·Axel Kohlmeyer on Apr 28 2010, 23:51.
added user-openmp package and implemented base pair class for threaded pair…
54556bbdc232
·Axel Kohlmeyer on Apr 28 2010, 23:19.

lammps/src/USER-OPENMPlammm-devel8366490d01387dec40c4c6b…

Jun 5 2010

Jun 4 2010

Jun 3 2010

Jun 2 2010

Jun 1 2010

May 31 2010

May 29 2010

May 28 2010

May 27 2010

May 26 2010

May 25 2010

May 22 2010

May 8 2010

May 6 2010

May 2 2010

Apr 29 2010

Apr 28 2010

lammps/src/USER-OPENMP
lammm-devel8366490d01387dec40c4c6b…