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
9921249796
Final changes to fix_box_relax and fix_nh
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git-svn-id: svn://svn.icms.temple.edu/lammps-ro/trunk@3959 f3b2605a-c512-4ea7-a41b-209d697bcdaa
2010-04-07 18:33:22 +00:00
e152796332
git-svn-id: svn://svn.icms.temple.edu/lammps-ro/trunk@3955 f3b2605a-c512-4ea7-a41b-209d697bcdaa
2010-04-02 17:26:17 +00:00
b285c11726
git-svn-id: svn://svn.icms.temple.edu/lammps-ro/trunk@3952 f3b2605a-c512-4ea7-a41b-209d697bcdaa
2010-04-02 16:59:55 +00:00
e00095d335
git-svn-id: svn://svn.icms.temple.edu/lammps-ro/trunk@3871 f3b2605a-c512-4ea7-a41b-209d697bcdaa
2010-03-03 18:40:02 +00:00
6534fc5452
Remove Strachan reference in header
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git-svn-id: svn://svn.icms.temple.edu/lammps-ro/trunk@3814 f3b2605a-c512-4ea7-a41b-209d697bcdaa
2010-02-19 19:04:10 +00:00
5ce854b780
Updated prd documentation
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git-svn-id: svn://svn.icms.temple.edu/lammps-ro/trunk@3782 f3b2605a-c512-4ea7-a41b-209d697bcdaa
2010-02-04 02:29:43 +00:00
6e8ccfb7f9
git-svn-id: svn://svn.icms.temple.edu/lammps-ro/trunk@3692 f3b2605a-c512-4ea7-a41b-209d697bcdaa
2010-01-14 23:34:19 +00:00
2e51680815
git-svn-id: svn://svn.icms.temple.edu/lammps-ro/trunk@3691 f3b2605a-c512-4ea7-a41b-209d697bcdaa
2010-01-14 23:33:28 +00:00
8626f1cee6
git-svn-id: svn://svn.icms.temple.edu/lammps-ro/trunk@3688 f3b2605a-c512-4ea7-a41b-209d697bcdaa
2010-01-14 21:38:16 +00:00
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
a2a7fd006c
git-svn-id: svn://svn.icms.temple.edu/lammps-ro/trunk@3260 f3b2605a-c512-4ea7-a41b-209d697bcdaa
2009-10-30 18:26:00 +00:00
d735ac6009
git-svn-id: svn://svn.icms.temple.edu/lammps-ro/trunk@3254 f3b2605a-c512-4ea7-a41b-209d697bcdaa
2009-10-29 22:48:48 +00:00
9ac1894090
git-svn-id: svn://svn.icms.temple.edu/lammps-ro/trunk@3252 f3b2605a-c512-4ea7-a41b-209d697bcdaa
2009-10-29 22:46:06 +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
59905ad99a
git-svn-id: svn://svn.icms.temple.edu/lammps-ro/trunk@2975 f3b2605a-c512-4ea7-a41b-209d697bcdaa
2009-07-02 22:30:53 +00:00
f4cc5550f7
git-svn-id: svn://svn.icms.temple.edu/lammps-ro/trunk@2966 f3b2605a-c512-4ea7-a41b-209d697bcdaa
2009-07-02 20:23:49 +00:00
0af34f0968
git-svn-id: svn://svn.icms.temple.edu/lammps-ro/trunk@2963 f3b2605a-c512-4ea7-a41b-209d697bcdaa
2009-07-02 19:39:27 +00:00
676959e910
git-svn-id: svn://svn.icms.temple.edu/lammps-ro/trunk@2962 f3b2605a-c512-4ea7-a41b-209d697bcdaa
2009-07-02 19:38:41 +00:00
4b5e390775
Removed Si from ffield.reax
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git-svn-id: svn://svn.icms.temple.edu/lammps-ro/trunk@2876 f3b2605a-c512-4ea7-a41b-209d697bcdaa
2009-06-09 19:19:29 +00:00
