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Diffusion lammps (lammps-icms) Graph

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lammps-icms

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CommitAuthorDetailsCommitted
1fca8b88d40aAxel Kohlmeyer
add new pair style with OpenMP support to install script. 
Jul 22 2010
2cc08ff90d00pscrozi
git-svn-id: svn://svn.icms.temple.edu/lammps-ro/trunk@4415 f3b2605a-c512-4ea7… 
Jul 22 2010
3e50fcfb0e67pscrozi
git-svn-id: svn://svn.icms.temple.edu/lammps-ro/trunk@4414 f3b2605a-c512-4ea7… 
Jul 22 2010
013b4c4c2096Axel Kohlmeyer
correct argument parsing for "normal" data. 
Jul 22 2010
a5e119a1676aAxel Kohlmeyer
fix final glitch in tip4p specific ev_tally call 
Jul 22 2010
d3e8436b540bAxel Kohlmeyer
add test input for tip4p water. 
Jul 22 2010
39ec45c2e145Axel Kohlmeyer
fix bug in lj/cut/coul/long/tip4p/omp pair style. 
Jul 22 2010
adef05eb8d89Axel Kohlmeyer
added little optimization to the pair loop. 
Jul 22 2010
155b2f231a4bAxel Kohlmeyer
implementation of lj/cut/coul/long/tip4p/omp added 
Jul 22 2010
1c0eb3bf4b08Axel Kohlmeyer
Merge branch 'master' into lammps-icms 
Jul 21 2010
3cf99f00b424sjplimp
git-svn-id: svn://svn.icms.temple.edu/lammps-ro/trunk@4413 f3b2605a-c512-4ea7… 
Jul 20 2010
3ac7c85d8495sjplimp
git-svn-id: svn://svn.icms.temple.edu/lammps-ro/trunk@4412 f3b2605a-c512-4ea7… 
Jul 20 2010
cb62586c8097sjplimp
git-svn-id: svn://svn.icms.temple.edu/lammps-ro/trunk@4411 f3b2605a-c512-4ea7… 
Jul 20 2010
89b5110920e7sjplimp
git-svn-id: svn://svn.icms.temple.edu/lammps-ro/trunk@4410 f3b2605a-c512-4ea7… 
Jul 20 2010
ae0300bb66afsjplimp
git-svn-id: svn://svn.icms.temple.edu/lammps-ro/trunk@4409 f3b2605a-c512-4ea7… 
Jul 20 2010
37edcdc95ba1sjplimp
git-svn-id: svn://svn.icms.temple.edu/lammps-ro/trunk@4406 f3b2605a-c512-4ea7… 
Jul 20 2010
c4f3b2fe6da4sjplimp
git-svn-id: svn://svn.icms.temple.edu/lammps-ro/trunk@4405 f3b2605a-c512-4ea7… 
Jul 20 2010
71fa7dbfd99asjplimp
git-svn-id: svn://svn.icms.temple.edu/lammps-ro/trunk@4403 f3b2605a-c512-4ea7… 
Jul 20 2010
a4930bf2ed57sjplimp
git-svn-id: svn://svn.icms.temple.edu/lammps-ro/trunk@4402 f3b2605a-c512-4ea7… 
Jul 20 2010
940a8e7b7b52Axel Kohlmeyer
import fixed rigid/nve/nvt fix from lammps list. 
Jul 19 2010
ece1122b5ef8Axel Kohlmeyer
include dwarf2 debug info for use with hpctools. 
Jul 19 2010
e34ef9cf4fe7Axel Kohlmeyer
incorporate new bugfix from lammps mailing list. 
Jul 19 2010
1c858eab6b5fAxel Kohlmeyer
update for corrected sources. 
Jul 19 2010
2c153c979b17Axel Kohlmeyer
correct input to be consistent. 
Jul 19 2010
c2694d0b19caAxel Kohlmeyer
implement suggested bugfix for fix rigid/nve+/nvt. 
Jul 19 2010
dbecbc3eec1fAxel Kohlmeyer
update tests with suggested bugfix. 
Jul 19 2010
5a530fd9dcddAxel Kohlmeyer
remove bogus files. 
Jul 19 2010
2ade1275cd26Axel Kohlmeyer
additional test input for fix rigid with langevin 
Jul 19 2010
eb09b27064faAxel Kohlmeyer
continue writing data file for certain pair styles 
Jul 18 2010
b9655b947b77Axel Kohlmeyer
import tests for fix rigid* and fix shake. 
Jul 18 2010
938050ed9325Axel Kohlmeyer
Merge branch 'master' into lammps-icms 
Jul 17 2010
24aa24be9458Axel Kohlmeyer
more aggressive optimization with intel 11.1 
Jul 17 2010
f8de1d98d169pscrozi
git-svn-id: svn://svn.icms.temple.edu/lammps-ro/trunk@4389 f3b2605a-c512-4ea7… 
Jul 16 2010
7d84fe61a5b7sjplimp
git-svn-id: svn://svn.icms.temple.edu/lammps-ro/trunk@4386 f3b2605a-c512-4ea7… 
Jul 16 2010
7c0fbf0d8836sjplimp
git-svn-id: svn://svn.icms.temple.edu/lammps-ro/trunk@4384 f3b2605a-c512-4ea7… 
Jul 16 2010
3fcc53027fb7sjplimp
git-svn-id: svn://svn.icms.temple.edu/lammps-ro/trunk@4383 f3b2605a-c512-4ea7… 
Jul 16 2010
00e6043ba2d6Axel Kohlmeyer
Merge branch 'master' into lammps-icms 
Jul 16 2010
cd2454980d85sjplimp
git-svn-id: svn://svn.icms.temple.edu/lammps-ro/trunk@4381 f3b2605a-c512-4ea7… 
Jul 16 2010
3e5890065a52sjplimp
git-svn-id: svn://svn.icms.temple.edu/lammps-ro/trunk@4380 f3b2605a-c512-4ea7… 
Jul 16 2010
6f023fe95744sjplimp
git-svn-id: svn://svn.icms.temple.edu/lammps-ro/trunk@4379 f3b2605a-c512-4ea7… 
Jul 16 2010
eae2292f8fdbsjplimp
git-svn-id: svn://svn.icms.temple.edu/lammps-ro/trunk@4378 f3b2605a-c512-4ea7… 
Jul 16 2010
b0800a42d594sjplimp
git-svn-id: svn://svn.icms.temple.edu/lammps-ro/trunk@4376 f3b2605a-c512-4ea7… 
Jul 16 2010
5bbed4347dc4sjplimp
git-svn-id: svn://svn.icms.temple.edu/lammps-ro/trunk@4375 f3b2605a-c512-4ea7… 
Jul 16 2010
5986ac244f41Axel Kohlmeyer
initialized n_timestep variable in constructor. 
Jul 16 2010
5406dc8facb5Axel Kohlmeyer
Merge branch 'master' into lammps-icms 
Jul 15 2010
bd420610f5a7sjplimp
git-svn-id: svn://svn.icms.temple.edu/lammps-ro/trunk@4374 f3b2605a-c512-4ea7… 
Jul 15 2010
223a5605ae15Axel Kohlmeyer
add full support for triclinic cells to dcd & xtc. 
Jul 15 2010
11f7e0b6e07bAxel Kohlmeyer
Merge branch 'master' into lammps-icms 
Jul 14 2010
eddc3e44d440sjplimp
git-svn-id: svn://svn.icms.temple.edu/lammps-ro/trunk@4372 f3b2605a-c512-4ea7… 
Jul 13 2010
db6cb2045c74sjplimp
git-svn-id: svn://svn.icms.temple.edu/lammps-ro/trunk@4371 f3b2605a-c512-4ea7… 
Jul 13 2010
74c701902682sjplimp
git-svn-id: svn://svn.icms.temple.edu/lammps-ro/trunk@4370 f3b2605a-c512-4ea7… 
Jul 13 2010
c05b2808f6f9Axel Kohlmeyer
Merge branch 'master' into lammps-icms 
Jul 13 2010
378bc090853dsjplimp
git-svn-id: svn://svn.icms.temple.edu/lammps-ro/trunk@4369 f3b2605a-c512-4ea7… 
Jul 13 2010
6b21b483c2f1Axel Kohlmeyer
fix overlooked eatom -> eatom_thr replacment 
Jul 7 2010
84db4dc51711Axel Kohlmeyer
bugfix in DihedralOMP: use force->newton_bond 
Jul 7 2010
01ba75690e97Axel Kohlmeyer
allocate eatom_thr and vatom_thr as needed. 
Jul 6 2010
c1e83d6f7513Axel Kohlmeyer
fix bug in ev_setup_thr() with per-atom computes 
Jul 6 2010
cde74dbc3f9cAxel Kohlmeyer
Merge branch 'master' into lammps-icms 
Jul 3 2010
9433855bc340sjplimp
git-svn-id: svn://svn.icms.temple.edu/lammps-ro/trunk@4367 f3b2605a-c512-4ea7… 
Jul 2 2010
52cb7d552aecsjplimp
git-svn-id: svn://svn.icms.temple.edu/lammps-ro/trunk@4366 f3b2605a-c512-4ea7… 
Jul 2 2010
bf6fb587a318sjplimp
git-svn-id: svn://svn.icms.temple.edu/lammps-ro/trunk@4365 f3b2605a-c512-4ea7… 
Jul 2 2010
851f03693c72Axel Kohlmeyer
Merge branch 'master' into lammps-icms 
Jul 1 2010
fc4b0d8fc4c5Axel Kohlmeyer
correct comment. 
Jul 1 2010
26f074fc4954Axel Kohlmeyer
add improved scripts for make package-update. 
Jul 1 2010
de6867c8340bathomps
Added check on size of NNEIGHMAXDEF 
Jun 30 2010
6f7c86254b20athomps
Added check on size of NATDEF 
Jun 30 2010
91f615790731Axel Kohlmeyer
remove executable permissions from source files. 
Jun 30 2010
77641bfdcc08sjplimp
git-svn-id: svn://svn.icms.temple.edu/lammps-ro/trunk@4362 f3b2605a-c512-4ea7… 
Jun 30 2010
1989615a88b1Axel Kohlmeyer
propagate changes from trunk into OpenMP package. 
Jun 29 2010
9272bcd98ad0Axel Kohlmeyer
Merge branch 'master' into lammps-icms 
Jun 29 2010
20934f12036asjplimp
git-svn-id: svn://svn.icms.temple.edu/lammps-ro/trunk@4361 f3b2605a-c512-4ea7… 
Jun 29 2010
2d9472fe472dsjplimp
git-svn-id: svn://svn.icms.temple.edu/lammps-ro/trunk@4360 f3b2605a-c512-4ea7… 
Jun 29 2010
0d077cbc2ebcsjplimp
git-svn-id: svn://svn.icms.temple.edu/lammps-ro/trunk@4359 f3b2605a-c512-4ea7… 
Jun 29 2010
68491cefa0c1sjplimp
git-svn-id: svn://svn.icms.temple.edu/lammps-ro/trunk@4358 f3b2605a-c512-4ea7… 
Jun 29 2010
e32c16e56607sjplimp
git-svn-id: svn://svn.icms.temple.edu/lammps-ro/trunk@4356 f3b2605a-c512-4ea7… 
Jun 29 2010
d71b08845788sjplimp
git-svn-id: svn://svn.icms.temple.edu/lammps-ro/trunk@4355 f3b2605a-c512-4ea7… 
Jun 29 2010
04104a32d5c2sjplimp
git-svn-id: svn://svn.icms.temple.edu/lammps-ro/trunk@4353 f3b2605a-c512-4ea7… 
Jun 28 2010
5e21c93a0bc3sjplimp
git-svn-id: svn://svn.icms.temple.edu/lammps-ro/trunk@4352 f3b2605a-c512-4ea7… 
Jun 28 2010
8ec83a8bf2absjplimp
git-svn-id: svn://svn.icms.temple.edu/lammps-ro/trunk@4350 f3b2605a-c512-4ea7… 
Jun 28 2010
63356f6abbdfsjplimp
git-svn-id: svn://svn.icms.temple.edu/lammps-ro/trunk@4349 f3b2605a-c512-4ea7… 
Jun 28 2010
1dae534808e1sjplimp
git-svn-id: svn://svn.icms.temple.edu/lammps-ro/trunk@4347 f3b2605a-c512-4ea7… 
Jun 28 2010
91b288bfcbf0sjplimp
git-svn-id: svn://svn.icms.temple.edu/lammps-ro/trunk@4345 f3b2605a-c512-4ea7… 
Jun 28 2010
1c4a40ba12acsjplimp
git-svn-id: svn://svn.icms.temple.edu/lammps-ro/trunk@4344 f3b2605a-c512-4ea7… 
Jun 28 2010
2238c1ca6fe0sjplimp
git-svn-id: svn://svn.icms.temple.edu/lammps-ro/trunk@4343 f3b2605a-c512-4ea7… 
Jun 28 2010
304376aa024asjplimp
git-svn-id: svn://svn.icms.temple.edu/lammps-ro/trunk@4342 f3b2605a-c512-4ea7… 
Jun 28 2010
337bbb2a359aAxel Kohlmeyer
Merge branch 'single-prec-fft' into lammps-icms 
Jun 27 2010
319dba6fa9f1Axel Kohlmeyer
add support for the FFT in AMD's ACML 
Jun 27 2010
731c14befb6dAxel Kohlmeyer
print proper number of processors with OpenMP/MPI. 
Jun 27 2010
833c88d1b220Axel Kohlmeyer
rearrangements for some small speedup 
Jun 27 2010
e3f945fb1955Axel Kohlmeyer
Merge branch 'single-prec-fft' into lammps-icms 
Jun 26 2010
c5f3bd5e60e9Axel Kohlmeyer
indicate FFT precision in PPPM info output. 
Jun 26 2010
4d66974cf4ffAxel Kohlmeyer
Merge branch 'master' into lammps-icms 
Jun 26 2010
9b9fddb4d0f1Axel Kohlmeyer/Axel Kohlmeyer
updated makefiles for kraken/jaguar and add single precision support. 
Jun 26 2010
28c87a0e7cf9Axel Kohlmeyer
more single precision FFT code 
Jun 25 2010
5fadc65fc321athomps
Modified remap() function to include full tensor product for barostatting… 
Jun 25 2010
eca77eef9bfaAxel Kohlmeyer
Merge branch 'lammps-icms' into single-prec-fft 
Jun 25 2010
3490f884eea0Axel Kohlmeyer
Merge branch 'master-small-fixes' into lammps-icms 
Jun 25 2010
7f72d8845fd9Axel Kohlmeyer
set permissions for makefiles to 0644. 
Jun 25 2010
20df3d8445f6sjplimp
git-svn-id: svn://svn.icms.temple.edu/lammps-ro/trunk@4339 f3b2605a-c512-4ea7… 
Jun 25 2010
482aaa1f750asjplimp
git-svn-id: svn://svn.icms.temple.edu/lammps-ro/trunk@4338 f3b2605a-c512-4ea7… 
Jun 25 2010
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