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Diffusion lammps (lammps-icms) Graph

lammps/src
lammps-icms

History Graph

CommitAuthorDetailsCommitted
aae97983b888sjplimp
git-svn-id: svn://svn.icms.temple.edu/lammps-ro/trunk@9449 f3b2605a-c512-4ea7… 
Feb 12 2013
0fa04785e3edsjplimp
git-svn-id: svn://svn.icms.temple.edu/lammps-ro/trunk@9448 f3b2605a-c512-4ea7… 
Feb 12 2013
d22a871bdd45Axel Kohlmeyer
Merge remote branch 'lammps-ro/master' into lammps-icms 
Feb 12 2013
4ced572e0249Axel Kohlmeyer
multi-threaded pppm/tip4p. only tested serially, so far 
Feb 12 2013
1f436cf2f638Axel Kohlmeyer
bugfix for pppm/tip4p with diff ad 
Feb 12 2013
2495f08cb248Axel Kohlmeyer
minor cleanups 
Feb 12 2013
2c1b7c827a35Axel Kohlmeyer
fix typo in USER-OMP management scripts 
Feb 12 2013
1218d5697735Axel Kohlmeyer
bugfix. properly support slabflag == 2 in pppm/tip4p 
Feb 12 2013
58ce4e594986Axel Kohlmeyer
bugfix for BSD sed 
Feb 12 2013
5c6301f49d25Axel Kohlmeyer
re-implementation of pppm/cg/omp using the new pppm/cg 
Feb 12 2013
7d3df4eefeceAxel Kohlmeyer
bugfixes. tested ok for ik and ad differentiation 
Feb 12 2013
e9413f8ec597Axel Kohlmeyer
re-implementation of /omp support for PPPM 
Feb 12 2013
dc2259535b11Axel Kohlmeyer
make fft benchmark test optional 
Feb 11 2013
0b0bf77f04c3sjplimp
git-svn-id: svn://svn.icms.temple.edu/lammps-ro/trunk@9447 f3b2605a-c512-4ea7… 
Feb 11 2013
5a10d0bb5baeAxel Kohlmeyer
port pppm/cg from being derived off pppm/old to pppm 
Feb 11 2013
d2459bc1c552Axel Kohlmeyer
incorporate upcoming changes to tip4p styles from upstream 
Feb 11 2013
15a6e605d2ecsjplimp
git-svn-id: svn://svn.icms.temple.edu/lammps-ro/trunk@9444 f3b2605a-c512-4ea7… 
Feb 11 2013
a8cb638e765bsjplimp
git-svn-id: svn://svn.icms.temple.edu/lammps-ro/trunk@9443 f3b2605a-c512-4ea7… 
Feb 11 2013
59b8846dc5f7sjplimp
git-svn-id: svn://svn.icms.temple.edu/lammps-ro/trunk@9442 f3b2605a-c512-4ea7… 
Feb 11 2013
62434a8a89cbAxel Kohlmeyer
one more integrator with /omp support. 
Feb 10 2013
144c888f6b72Axel Kohlmeyer
implement the remaining rigid integrators with OpenMP support 
Feb 10 2013
9236393b18e9Axel Kohlmeyer
some simplification. comments regarding replicated code added 
Feb 10 2013
718aa55ae3c4Axel Kohlmeyer
better alignment 
Feb 10 2013
c445831599daAxel Kohlmeyer
small cleanups, improvements and changes for /omp classes 
Feb 10 2013
005af0243cebAxel Kohlmeyer
next try at having thread safe temperature bias removal/restoration 
Feb 10 2013
d8e136340777Axel Kohlmeyer
Merge branch 'master' into lammps-icms 
Feb 10 2013
91253dd5ea0esjplimp
git-svn-id: svn://svn.icms.temple.edu/lammps-ro/trunk@9439 f3b2605a-c512-4ea7… 
Feb 10 2013
7c01fd1e6a77sjplimp
git-svn-id: svn://svn.icms.temple.edu/lammps-ro/trunk@9438 f3b2605a-c512-4ea7… 
Feb 10 2013
52a2ba456a12sjplimp
git-svn-id: svn://svn.icms.temple.edu/lammps-ro/trunk@9437 f3b2605a-c512-4ea7… 
Feb 10 2013
4fe4caf16ad2Axel Kohlmeyer
silence intel icc warnings 
Feb 9 2013
8c7c4c937bddsjplimp
git-svn-id: svn://svn.icms.temple.edu/lammps-ro/trunk@9434 f3b2605a-c512-4ea7… 
Feb 9 2013
c2c3ef3b2293sjplimp
git-svn-id: svn://svn.icms.temple.edu/lammps-ro/trunk@9433 f3b2605a-c512-4ea7… 
Feb 9 2013
ceffdd4a6b6dsjplimp
git-svn-id: svn://svn.icms.temple.edu/lammps-ro/trunk@9432 f3b2605a-c512-4ea7… 
Feb 9 2013
bb615ddd8bdcsjplimp
git-svn-id: svn://svn.icms.temple.edu/lammps-ro/trunk@9431 f3b2605a-c512-4ea7… 
Feb 9 2013
420f1511d5fbsjplimp
git-svn-id: svn://svn.icms.temple.edu/lammps-ro/trunk@9430 f3b2605a-c512-4ea7… 
Feb 9 2013
2b5425cec766sjplimp
git-svn-id: svn://svn.icms.temple.edu/lammps-ro/trunk@9429 f3b2605a-c512-4ea7… 
Feb 9 2013
e321dc9f5812Axel Kohlmeyer
more complete implementation of fix rigid/omp. tested for molecule type 
Feb 9 2013
fe7c0cc3cc18Axel Kohlmeyer
bugfix for change in Bond::single() API 
Feb 9 2013
1d68769ded88Axel Kohlmeyer
Merge branch 'master' into lammps-icms 
Feb 9 2013
2fcebd9548b4Axel Kohlmeyer
partial implementation of multi-threaded rigid integrator. tested. 
Feb 9 2013
60c26a0d6cc6Axel Kohlmeyer
add some more compiler hints 
Feb 9 2013
0ffeedecf033Axel Kohlmeyer
mass conversion of bonded interactions for better compiler optimization 
Feb 8 2013
8c1b86f077daAxel Kohlmeyer
rename vec3_t and vec4_t to dbl3_t and dbl4_t 
Feb 8 2013
fe9061f6958fsjplimp
git-svn-id: svn://svn.icms.temple.edu/lammps-ro/trunk@9425 f3b2605a-c512-4ea7… 
Feb 8 2013
9494ea04b619Axel Kohlmeyer
convert many /omp pair styles for better compiler optimization 
Feb 8 2013
a6cbf805dcc4sjplimp
git-svn-id: svn://svn.icms.temple.edu/lammps-ro/trunk@9424 f3b2605a-c512-4ea7… 
Feb 8 2013
00cb8bb853dbsjplimp
git-svn-id: svn://svn.icms.temple.edu/lammps-ro/trunk@9421 f3b2605a-c512-4ea7… 
Feb 8 2013
1dcaf9d44bafsjplimp
git-svn-id: svn://svn.icms.temple.edu/lammps-ro/trunk@9418 f3b2605a-c512-4ea7… 
Feb 8 2013
bf535a92a827sjplimp
git-svn-id: svn://svn.icms.temple.edu/lammps-ro/trunk@9417 f3b2605a-c512-4ea7… 
Feb 8 2013
7a286596d887sjplimp
git-svn-id: svn://svn.icms.temple.edu/lammps-ro/trunk@9416 f3b2605a-c512-4ea7… 
Feb 8 2013
fe33ffda9898Axel Kohlmeyer
help the c++ compiler to optimize better trial run on lj/cut/omp 
Feb 8 2013
0a6ec2b279f8Axel Kohlmeyer
add typedef and define for helping the compiler to do better optimization 
Feb 8 2013
906a57d52990sjplimp
git-svn-id: svn://svn.icms.temple.edu/lammps-ro/trunk@9415 f3b2605a-c512-4ea7… 
Feb 8 2013
8f797a3e2f39sjplimp
git-svn-id: svn://svn.icms.temple.edu/lammps-ro/trunk@9414 f3b2605a-c512-4ea7… 
Feb 8 2013
a62be73ba732sjplimp
git-svn-id: svn://svn.icms.temple.edu/lammps-ro/trunk@9413 f3b2605a-c512-4ea7… 
Feb 8 2013
744e2093fdf8sjplimp
git-svn-id: svn://svn.icms.temple.edu/lammps-ro/trunk@9411 f3b2605a-c512-4ea7… 
Feb 8 2013
3adb315c9e77sjplimp
git-svn-id: svn://svn.icms.temple.edu/lammps-ro/trunk@9410 f3b2605a-c512-4ea7… 
Feb 8 2013
d41265166ef5sjplimp
git-svn-id: svn://svn.icms.temple.edu/lammps-ro/trunk@9409 f3b2605a-c512-4ea7… 
Feb 8 2013
01311d340adcsjplimp
git-svn-id: svn://svn.icms.temple.edu/lammps-ro/trunk@9408 f3b2605a-c512-4ea7… 
Feb 8 2013
8c101ebc7007sjplimp
git-svn-id: svn://svn.icms.temple.edu/lammps-ro/trunk@9407 f3b2605a-c512-4ea7… 
Feb 8 2013
960e79fe53ecsjplimp
git-svn-id: svn://svn.icms.temple.edu/lammps-ro/trunk@9406 f3b2605a-c512-4ea7… 
Feb 8 2013
ebe08bf4ca16sjplimp
git-svn-id: svn://svn.icms.temple.edu/lammps-ro/trunk@9405 f3b2605a-c512-4ea7… 
Feb 8 2013
6676724eeebcsjplimp
git-svn-id: svn://svn.icms.temple.edu/lammps-ro/trunk@9404 f3b2605a-c512-4ea7… 
Feb 8 2013
9ce4e5b12186sjplimp
git-svn-id: svn://svn.icms.temple.edu/lammps-ro/trunk@9403 f3b2605a-c512-4ea7… 
Feb 8 2013
31dea6d086fbsjplimp
git-svn-id: svn://svn.icms.temple.edu/lammps-ro/trunk@9402 f3b2605a-c512-4ea7… 
Feb 8 2013
0beb95626f71sjplimp
git-svn-id: svn://svn.icms.temple.edu/lammps-ro/trunk@9401 f3b2605a-c512-4ea7… 
Feb 8 2013
ce7dede594easjplimp
git-svn-id: svn://svn.icms.temple.edu/lammps-ro/trunk@9399 f3b2605a-c512-4ea7… 
Feb 8 2013
6bdbde76da85sjplimp
git-svn-id: svn://svn.icms.temple.edu/lammps-ro/trunk@9398 f3b2605a-c512-4ea7… 
Feb 8 2013
c5651e89b5ceAxel Kohlmeyer
let compilers to a better job at optimizating loops over x,y,z atom properties 
Feb 8 2013
e1f19d73d222Axel Kohlmeyer
/omp variant of nve integrator 
Feb 8 2013
037cf680c1eaAxel Kohlmeyer
updated comment 
Feb 8 2013
2ca37b743f3aAxel Kohlmeyer
made computes thread safe and more efficient. 
Feb 8 2013
af5399b87c0cAxel Kohlmeyer
add missing wrapper class for fix nph/omp 
Feb 8 2013
fe27b7df287cAxel Kohlmeyer
add multi-threaded sphere integrators 
Feb 7 2013
6534e67e3651Axel Kohlmeyer
remove obsolete branch in velocity update code 
Feb 7 2013
9658e11cc343Axel Kohlmeyer
added classes for aspherical nph/npt/nvt integration 
Feb 7 2013
f1ca3540e112Axel Kohlmeyer
start multithreaded integrators for aspherical objects 
Feb 7 2013
e29e0c8ff1d7Axel Kohlmeyer
multi-threaded version of fix nvt/sllod 
Feb 7 2013
e7dc86d2c7b4Axel Kohlmeyer
add threaded version of the last method frequently looping over all atoms 
Feb 7 2013
5dec8bc1fb72Axel Kohlmeyer
silence warnings 
Feb 7 2013
8531dcdc7237Axel Kohlmeyer
fix typo 
Feb 7 2013
99ecb737e948Axel Kohlmeyer
make temperature computes thread-safe 
Feb 7 2013
eb7336217181Axel Kohlmeyer
enable parallel pressure support with bias 
Feb 7 2013
5b72fbee6814Axel Kohlmeyer
remove bogus directory 
Feb 7 2013
a804110b6f5cAxel Kohlmeyer
remove redundant class members 
Feb 7 2013
dc4996deee92Axel Kohlmeyer
add one more multithreaded integrator method 
Feb 7 2013
63dc5150312eAxel Kohlmeyer
implement multi-threaded DomainOMP::pbc() method 
Feb 7 2013
a594c8ac12afAxel Kohlmeyer
multi-thread some frequently user functions in Domain 
Feb 7 2013
21adc8e8226eAxel Kohlmeyer
expand OpenMP support in time integration 
Feb 7 2013
3fc2f7c4a9f2Axel Kohlmeyer
fix typo 
Feb 7 2013
46a05e33628dAxel Kohlmeyer
one more stupid bug fixed 
Feb 7 2013
d4af628c7304Axel Kohlmeyer
fix typos 
Feb 7 2013
7a2c634216d0Axel Kohlmeyer
first stab at multi-threading fix nh based integrators 
Feb 6 2013
6ab4ee064b81pscrozi
git-svn-id: svn://svn.icms.temple.edu/lammps-ro/trunk@9397 f3b2605a-c512-4ea7… 
Feb 6 2013
b01907cd9549Axel Kohlmeyer
more uses of special math functions 
Feb 5 2013
49690af8566dAxel Kohlmeyer
use special math functions 
Feb 4 2013
94eabdfe6b39Axel Kohlmeyer
shortcut function for pow(-1.0,n) 
Feb 4 2013
4a71515cca80Axel Kohlmeyer
two more constants 
Feb 4 2013
6d25a37fa188Axel Kohlmeyer
bug fix for bug reported by bart vosselaar and then some 
Feb 4 2013
fbe629b81f4eAxel Kohlmeyer
streamlines version of powsinxx() and powint() for pow(x,n) 
Feb 4 2013
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