dfb10b9311
adapt pair style soft/omp to mainline changes.
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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
ef413c4f5b
Merge branch 'master-small-fixes' into lammps-icms
2010-06-19 07:41:41 -04:00
aadd0209bf
git-svn-id: svn://svn.icms.temple.edu/lammps-ro/trunk@4299 f3b2605a-c512-4ea7-a41b-209d697bcdaa
2010-06-18 16:57:46 +00:00
6ac84125bf
Merge branch 'master' into lammps-icms
2010-06-17 11:17:53 -04:00
c606246a5c
Added FixMSST in package shock
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git-svn-id: svn://svn.icms.temple.edu/lammps-ro/trunk@4277 f3b2605a-c512-4ea7-a41b-209d697bcdaa
2010-06-16 21:05:51 +00:00
446838bbc1
git-svn-id: svn://svn.icms.temple.edu/lammps-ro/trunk@4269 f3b2605a-c512-4ea7-a41b-209d697bcdaa
2010-06-16 15:03:10 +00:00
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.
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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
70e05cef8e
Merge branch 'master' into lammps-icms
2010-06-04 06:14:26 -04:00
fa9f5cf98b
git-svn-id: svn://svn.icms.temple.edu/lammps-ro/trunk@4239 f3b2605a-c512-4ea7-a41b-209d697bcdaa
2010-06-04 00:42:34 +00:00
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.
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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
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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
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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.
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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
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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
24588aa6e3
Merge branch 'master' into lammps-icms
2010-05-15 11:45:24 -04:00
cca0a504ae
Added charge values to dump output.
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git-svn-id: svn://svn.icms.temple.edu/lammps-ro/trunk@4132 f3b2605a-c512-4ea7-a41b-209d697bcdaa
2010-05-14 16:40:49 +00:00
4fdcc90c60
Merge branch 'master' into lammps-icms
2010-05-13 08:26:22 -04:00
f9decb8290
elastic constants example
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git-svn-id: svn://svn.icms.temple.edu/lammps-ro/trunk@4124 f3b2605a-c512-4ea7-a41b-209d697bcdaa
2010-05-12 03:25:58 +00:00
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
be85e64b51
ignore default log files.
2010-04-29 10:00:58 -04:00
cf2de48a09
correct example input files so that they work with
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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.
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rebuild log files.
2010-04-28 21:36:23 -04:00
0409125c46
added log file from successful runs on regular and
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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
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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
ffb6bd7271
Update fix nvt examples
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git-svn-id: svn://svn.icms.temple.edu/lammps-ro/trunk@3978 f3b2605a-c512-4ea7-a41b-209d697bcdaa
2010-04-09 22:12:15 +00:00
6767d117e2
git-svn-id: svn://svn.icms.temple.edu/lammps-ro/trunk@3964 f3b2605a-c512-4ea7-a41b-209d697bcdaa
2010-04-07 19:42:25 +00:00
