ef3307c369
Merge branch 'master' into lammps-icms
2010-09-02 09:36:21 -04:00
6ce7d46695
git-svn-id: svn://svn.icms.temple.edu/lammps-ro/trunk@4648 f3b2605a-c512-4ea7-a41b-209d697bcdaa
2010-09-01 18:55:48 +00:00
7d832b4db1
git-svn-id: svn://svn.icms.temple.edu/lammps-ro/trunk@4647 f3b2605a-c512-4ea7-a41b-209d697bcdaa
2010-09-01 18:54:39 +00:00
9f3153d089
add SWCNT plus buckyball demo for fix imd.
2010-08-31 21:36:56 -04:00
de6f8589f4
update imd examples for new coordinate filtering
2010-08-31 21:33:22 -04:00
ae926d0ade
Merge branch 'master' into lammps-icms
2010-08-21 15:13:01 -04:00
7c200a5fde
git-svn-id: svn://svn.icms.temple.edu/lammps-ro/trunk@4550 f3b2605a-c512-4ea7-a41b-209d697bcdaa
2010-08-20 20:48:36 +00:00
a5e119a167
fix final glitch in tip4p specific ev_tally call
2010-07-22 10:28:05 -04:00
d3e8436b54
add test input for tip4p water.
2010-07-22 10:12:38 -04:00
dfb10b9311
adapt pair style soft/omp to mainline changes.
...
the growth of potential the potential prefactor
is now handled by fix adapt. adjust example inputs
and reference log files to this change.
2010-06-20 17:52:37 -04:00
805af30844
add example/test input for granular pair styles.
2010-06-06 16:45:10 -04:00
a4171a07fe
added example input for colloid pair style.
...
OpenMP seems to be broken
2010-06-05 21:53:57 -04:00
f0bb0f783d
demo/test examples for OpenMP variants of asphere
2010-06-05 19:32:29 -04:00
c35ea32df3
add a bunch more examples for tests and benchmarks.
2010-06-05 18:48:21 -04:00
2d69156a85
adjust inputs for new fix wall/reflect syntax
2010-06-04 10:52:16 -04:00
b1e171fb5d
add test and benchmark input for opls/omp
2010-06-03 19:10:06 -04:00
077e256270
add input example for dpd/tstat/omp
2010-06-02 18:45:31 -04:00
0c89650a4e
new and much smaller tests for dpd and soft.
2010-06-02 18:14:36 -04:00
8d36344d0a
input example for OpenMP ewald.
2010-06-02 14:54:36 -04:00
0b62f0bf85
add omp version for ewald (not yet threaded).
2010-06-02 14:22:19 -04:00
b844ff3a7b
add "real world" example system for soft and dpd
2010-06-01 20:51:31 -04:00
169d93ef1f
add test for tersoff/zbl
2010-05-31 18:50:25 -04:00
ec523ee3ef
added OpenMP versions of tersoff and tersoff/zbl
2010-05-31 17:40:54 -04:00
1265471af5
updat CG-CMM inputs, add new input for OpenMP.
2010-05-31 16:10:48 -04:00
96b6ca6bb2
added test example input for AIREBO.
2010-05-28 13:43:44 -04:00
581135accc
added test example for stillinger-weber potential.
2010-05-28 11:17:58 -04:00
89e1ab870e
potential table file for tabulated potential test.
...
this is the potential from the in.melt input, but
written to a table file with pair_write.
2010-05-27 14:50:23 -04:00
f28b103bee
improved & expanded test for tabulated potentials
...
now testing all variants with r, r**2 and bitmap
storage and using lookup, linear, and spline
interpolation methods.
2010-05-27 14:48:21 -04:00
aca71b7dbd
add test input for tabulated potentials.
2010-05-26 17:11:35 -04:00
23c4f8738d
add input example for ewald/cg.
2010-05-26 12:31:09 -04:00
5b69d29c78
use more /omp styles in test examples.
2010-05-25 19:35:55 -04:00
fb88ac682f
update gauss/cut log files with up-to-date compile.
2010-05-25 19:22:31 -04:00
d2066481d6
remove replicate command from example.
2010-05-25 19:11:22 -04:00
9d75229242
add one more gauss-diel example
...
here the coul/long part is split off into a separate
pair style. that should allow better optimization for
the very long coulomb cutoff. it also is a base test
for adding new methods of long-range coulumb treatment.
2010-05-25 15:08:17 -04:00
dc5aec4a1c
added OpenMP version of the gauss potential.
...
this adds the code. tested. corresponding changes
to the documentation are still pending.
2010-05-25 14:14:57 -04:00
3c692add74
additional in/output set optimized for more speed
...
through using of a longer realspace cutoff for the
coulomb interactions and the (new) pppm/cg kspace
style that loops only over charged particles there
is a massive speedup of the calculation close to 2.5x.
2010-05-23 10:58:02 -04:00
accf90afb6
add example for gauss/diel pair style.
2010-05-21 18:55:20 -04:00
c36b939135
Merge branch 'thread-support' into lammps-icms
2010-05-08 11:55:33 -04:00
7071a33152
add example input for OpenMP enable CHARMM pair style.
2010-05-05 23:14:48 -04:00
ae6110048f
Merge branch 'imd-improvements' into lammps-icms
2010-04-29 12:14:13 -04:00
cf2de48a09
correct example input files so that they work with
...
the new fix npt scheme in LAMMPS.
2010-04-29 09:59:40 -04:00
6f67582c9c
a few more input variants to test.
2010-04-29 09:46:41 -04:00
c4b487a9fe
increased problem set size in melt demo.
...
rebuild log files.
2010-04-28 21:36:23 -04:00
0409125c46
added log file from successful runs on regular and
...
threaded style input input on normal and threaded code.
2010-04-28 19:35:24 -04:00
e7cf9761fb
added a version of the lj/cut pair style that is
...
derived from PairOMP instead of Pair. no threading
implemented yet. added some example for comparing
lj/cut to lj/cut/omp.
2010-04-28 17:51:37 -04:00
fb584674c9
git-svn-id: svn://svn.icms.temple.edu/lammps-ro/trunk@3321 f3b2605a-c512-4ea7-a41b-209d697bcdaa
2009-11-06 15:39:33 +00:00
651d00d18c
git-svn-id: svn://svn.icms.temple.edu/lammps-ro/trunk@3169 f3b2605a-c512-4ea7-a41b-209d697bcdaa
2009-09-24 16:32:26 +00:00
0d0871b646
git-svn-id: svn://svn.icms.temple.edu/lammps-ro/trunk@1482 f3b2605a-c512-4ea7-a41b-209d697bcdaa
2008-02-08 21:17:58 +00:00
5683091bfb
git-svn-id: svn://svn.icms.temple.edu/lammps-ro/trunk@1481 f3b2605a-c512-4ea7-a41b-209d697bcdaa
2008-02-08 21:16:51 +00:00
