4f1bc1a2da
documentation updates
2012-01-07 12:01:15 -05:00
479db22978
update and remove crud.
2012-01-05 14:41:52 -05:00
9259ae8699
Merge branch 'master' into lammps-icms
...
Resolved Conflicts:
doc/Eqs/pair_coul_diel.jpg
doc/Section_commands.html
doc/Section_commands.txt
doc/pair_coul_diel.html
doc/pair_coul_diel.txt
doc/processors.html
doc/processors.txt
examples/USER/imd/bucky_cnt_imd.vmd
examples/USER/imd/in.bucky-plus-cnt
examples/USER/imd/in.deca-ala-solv_imd
examples/USER/imd/in.deca-ala_imd
lib/gpu/Makefile.fermi
lib/gpu/Makefile.lincoln
lib/gpu/Makefile.longhorn
lib/gpu/Makefile.serial
lib/gpu/geryon/VERSION.txt
lib/gpu/pair_gpu_device.cpp
src/ASPHERE/atom_vec_ellipsoid.cpp
src/CLASS2/Install.sh
src/COLLOID/atom_vec_colloid.cpp
src/DIPOLE/atom_vec_dipole.cpp
src/GPU/fix_gpu.cpp
src/GRANULAR/atom_vec_granular.cpp
src/GRANULAR/fix_pour.h
src/KSPACE/Install.sh
src/KSPACE/fft3d.cpp
src/KSPACE/fft3d.h
src/KSPACE/kissfft.h
src/KSPACE/pppm.cpp
src/KSPACE/pppm.h
src/KSPACE/pppm_tip4p.cpp
src/MAKE/Makefile.openmpi
src/MAKE/Makefile.serial
src/MANYBODY/pair_airebo.cpp
src/MANYBODY/pair_comb.cpp
src/MANYBODY/pair_eam.cpp
src/MANYBODY/pair_eim.cpp
src/MANYBODY/pair_sw.cpp
src/MANYBODY/pair_tersoff.cpp
src/MANYBODY/pair_tersoff_zbl.cpp
src/MOLECULE/atom_vec_angle.cpp
src/MOLECULE/atom_vec_bond.cpp
src/MOLECULE/atom_vec_full.cpp
src/MOLECULE/atom_vec_molecular.cpp
src/Makefile
src/Makefile.lib
src/PERI/atom_vec_peri.cpp
src/USER-CG-CMM/Install.sh
src/USER-IMD/README
src/USER-IMD/fix_imd.cpp
src/USER-IMD/fix_imd.h
src/USER-SMD/Install.sh
src/atom_vec_atomic.cpp
src/atom_vec_charge.cpp
src/comm.cpp
src/finish.cpp
src/fix_box_relax.cpp
src/fix_deposit.cpp
src/fix_spring_self.cpp
src/fix_store_state.cpp
src/fix_wall.cpp
src/fix_wall_reflect.cpp
src/input.cpp
src/input.h
src/memory.cpp
src/memory.h
src/pair_lj_cut.cpp
tools/restart2data.cpp
2011-12-31 19:07:46 -05:00
70a85bddfd
git-svn-id: svn://svn.icms.temple.edu/lammps-ro/trunk@7256 f3b2605a-c512-4ea7-a41b-209d697bcdaa
2011-12-01 14:58:11 +00:00
91f4940250
git-svn-id: svn://svn.icms.temple.edu/lammps-ro/trunk@6836 f3b2605a-c512-4ea7-a41b-209d697bcdaa
2011-08-27 20:08:16 +00:00
a2ea5509ff
git-svn-id: svn://svn.icms.temple.edu/lammps-ro/trunk@6616 f3b2605a-c512-4ea7-a41b-209d697bcdaa
2011-08-08 19:01:31 +00:00
c7e91e5418
git-svn-id: svn://svn.icms.temple.edu/lammps-ro/trunk@6379 f3b2605a-c512-4ea7-a41b-209d697bcdaa
2011-06-13 22:31:50 +00:00
63953173fd
git-svn-id: svn://svn.icms.temple.edu/lammps-ro/trunk@6272 f3b2605a-c512-4ea7-a41b-209d697bcdaa
2011-06-01 00:01:29 +00:00
eac710420d
Merge branch 'master' into lammps-icms
2011-02-23 10:58:07 -05:00
1d4a6440d1
git-svn-id: svn://svn.icms.temple.edu/lammps-ro/trunk@5715 f3b2605a-c512-4ea7-a41b-209d697bcdaa
2011-02-22 22:35:22 +00:00
f50885fd46
git-svn-id: svn://svn.icms.temple.edu/lammps-ro/trunk@5714 f3b2605a-c512-4ea7-a41b-209d697bcdaa
2011-02-22 22:34:43 +00:00
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
