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95f350087c
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Merge branch 'master' into lammps-icms
Resolved Conflicts:
doc/Section_packages.html
doc/Section_packages.txt
doc/dump_modify.txt
doc/fix_colvars.html
doc/fix_colvars.txt
src/Make.sh
src/Makefile
src/USER-COLVARS/colvarproxy_lammps.cpp
src/dump_xyz.cpp
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2012-05-24 09:03:58 -04:00 |
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44904c5bf3
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git-svn-id: svn://svn.icms.temple.edu/lammps-ro/trunk@8163 f3b2605a-c512-4ea7-a41b-209d697bcdaa
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2012-05-23 16:20:25 +00:00 |
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e0d696f14d
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update colvars test examples
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2012-05-22 20:00:13 -04:00 |
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9976610faa
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expand test
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2012-04-23 13:54:40 -04:00 |
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8a744d26dc
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update examples. no need for "auto" in fix spring.
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2012-03-17 13:08:28 -04:00 |
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f727b47017
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update simple colvars example and compare to spring
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2012-03-16 22:23:20 -04:00 |
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0e33af4f94
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delete test input
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2012-03-12 23:19:41 -04:00 |
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6456a5cb2d
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colvars now working correctly in parallel
atom->map() didn't quite behave as expected.
need to restrict the result to local atoms.
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2012-03-12 22:52:59 -04:00 |
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82a43ae078
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first fully working version of the colvars module
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2012-03-07 21:06:27 -05:00 |
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3a98d5829e
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added colvars test example
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2012-03-05 21:52:52 -05:00 |
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4f1bc1a2da
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documentation updates
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2012-01-07 12:01:15 -05:00 |
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0af770b923
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git-svn-id: svn://svn.icms.temple.edu/lammps-ro/trunk@7432 f3b2605a-c512-4ea7-a41b-209d697bcdaa
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2012-01-06 17:34:26 +00:00 |
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479db22978
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update and remove crud.
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2012-01-05 14:41:52 -05:00 |
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9259ae8699
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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
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2011-12-31 19:07:46 -05:00 |
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70a85bddfd
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git-svn-id: svn://svn.icms.temple.edu/lammps-ro/trunk@7256 f3b2605a-c512-4ea7-a41b-209d697bcdaa
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2011-12-01 14:58:11 +00:00 |
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91f4940250
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git-svn-id: svn://svn.icms.temple.edu/lammps-ro/trunk@6836 f3b2605a-c512-4ea7-a41b-209d697bcdaa
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2011-08-27 20:08:16 +00:00 |
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a2ea5509ff
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git-svn-id: svn://svn.icms.temple.edu/lammps-ro/trunk@6616 f3b2605a-c512-4ea7-a41b-209d697bcdaa
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2011-08-08 19:01:31 +00:00 |
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c7e91e5418
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git-svn-id: svn://svn.icms.temple.edu/lammps-ro/trunk@6379 f3b2605a-c512-4ea7-a41b-209d697bcdaa
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2011-06-13 22:31:50 +00:00 |
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63953173fd
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git-svn-id: svn://svn.icms.temple.edu/lammps-ro/trunk@6272 f3b2605a-c512-4ea7-a41b-209d697bcdaa
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2011-06-01 00:01:29 +00:00 |
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eac710420d
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Merge branch 'master' into lammps-icms
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2011-02-23 10:58:07 -05:00 |
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1d4a6440d1
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git-svn-id: svn://svn.icms.temple.edu/lammps-ro/trunk@5715 f3b2605a-c512-4ea7-a41b-209d697bcdaa
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2011-02-22 22:35:22 +00:00 |
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f50885fd46
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git-svn-id: svn://svn.icms.temple.edu/lammps-ro/trunk@5714 f3b2605a-c512-4ea7-a41b-209d697bcdaa
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2011-02-22 22:34:43 +00:00 |
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ef3307c369
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Merge branch 'master' into lammps-icms
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2010-09-02 09:36:21 -04:00 |
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6ce7d46695
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git-svn-id: svn://svn.icms.temple.edu/lammps-ro/trunk@4648 f3b2605a-c512-4ea7-a41b-209d697bcdaa
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2010-09-01 18:55:48 +00:00 |
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7d832b4db1
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git-svn-id: svn://svn.icms.temple.edu/lammps-ro/trunk@4647 f3b2605a-c512-4ea7-a41b-209d697bcdaa
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2010-09-01 18:54:39 +00:00 |
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9f3153d089
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add SWCNT plus buckyball demo for fix imd.
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2010-08-31 21:36:56 -04:00 |
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de6f8589f4
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update imd examples for new coordinate filtering
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2010-08-31 21:33:22 -04:00 |
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ae926d0ade
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Merge branch 'master' into lammps-icms
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2010-08-21 15:13:01 -04:00 |
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7c200a5fde
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git-svn-id: svn://svn.icms.temple.edu/lammps-ro/trunk@4550 f3b2605a-c512-4ea7-a41b-209d697bcdaa
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2010-08-20 20:48:36 +00:00 |
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a5e119a167
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fix final glitch in tip4p specific ev_tally call
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2010-07-22 10:28:05 -04:00 |
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d3e8436b54
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add test input for tip4p water.
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2010-07-22 10:12:38 -04:00 |
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dfb10b9311
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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.
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2010-06-20 17:52:37 -04:00 |
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805af30844
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add example/test input for granular pair styles.
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2010-06-06 16:45:10 -04:00 |
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a4171a07fe
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added example input for colloid pair style.
OpenMP seems to be broken
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2010-06-05 21:53:57 -04:00 |
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f0bb0f783d
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demo/test examples for OpenMP variants of asphere
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2010-06-05 19:32:29 -04:00 |
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c35ea32df3
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add a bunch more examples for tests and benchmarks.
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2010-06-05 18:48:21 -04:00 |
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2d69156a85
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adjust inputs for new fix wall/reflect syntax
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2010-06-04 10:52:16 -04:00 |
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b1e171fb5d
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add test and benchmark input for opls/omp
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2010-06-03 19:10:06 -04:00 |
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077e256270
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add input example for dpd/tstat/omp
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2010-06-02 18:45:31 -04:00 |
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0c89650a4e
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new and much smaller tests for dpd and soft.
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2010-06-02 18:14:36 -04:00 |
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8d36344d0a
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input example for OpenMP ewald.
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2010-06-02 14:54:36 -04:00 |
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0b62f0bf85
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add omp version for ewald (not yet threaded).
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2010-06-02 14:22:19 -04:00 |
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b844ff3a7b
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add "real world" example system for soft and dpd
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2010-06-01 20:51:31 -04:00 |
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169d93ef1f
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add test for tersoff/zbl
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2010-05-31 18:50:25 -04:00 |
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ec523ee3ef
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added OpenMP versions of tersoff and tersoff/zbl
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2010-05-31 17:40:54 -04:00 |
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1265471af5
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updat CG-CMM inputs, add new input for OpenMP.
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2010-05-31 16:10:48 -04:00 |
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96b6ca6bb2
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added test example input for AIREBO.
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2010-05-28 13:43:44 -04:00 |
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581135accc
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added test example for stillinger-weber potential.
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2010-05-28 11:17:58 -04:00 |
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89e1ab870e
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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.
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2010-05-27 14:50:23 -04:00 |
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f28b103bee
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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.
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2010-05-27 14:48:21 -04:00 |
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