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261 Commits

Author SHA1 Message Date
Axel Kohlmeyer
95f350087c 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
 2012-05-24 09:03:58 -04:00
Axel Kohlmeyer
e5a0e31d13 Merge branch 'master' into lammps-icms 
Resolved Conflicts:
	couple/simple/README
	couple/simple/simple.f90
	doc/kspace_modify.txt
	src/KSPACE/pppm.cpp
	src/USER-MISC/Install.sh
 2012-05-23 18:03:13 -04:00
sjplimp
44904c5bf3 git-svn-id: svn://svn.icms.temple.edu/lammps-ro/trunk@8163 f3b2605a-c512-4ea7-a41b-209d697bcdaa 2012-05-23 16:20:25 +00:00
Axel Kohlmeyer
e0d696f14d update colvars test examples 2012-05-22 20:00:13 -04:00
sjplimp
4dad31bf42 git-svn-id: svn://svn.icms.temple.edu/lammps-ro/trunk@8128 f3b2605a-c512-4ea7-a41b-209d697bcdaa 2012-05-22 15:12:29 +00:00
Axel Kohlmeyer
3c8cacdebe Merge branch 'master' into lammps-icms 2012-05-09 09:11:11 -04:00
athomps
585eaa3bee Added fix reax/c/bonds 
git-svn-id: svn://svn.icms.temple.edu/lammps-ro/trunk@8051 f3b2605a-c512-4ea7-a41b-209d697bcdaa
 2012-05-08 15:49:51 +00:00
Axel Kohlmeyer
7a71825837 Merge branch 'master' into lammps-icms 2012-05-04 15:02:18 -04:00
athomps
3f9f4ea43a Updated displace.mod 
git-svn-id: svn://svn.icms.temple.edu/lammps-ro/trunk@8042 f3b2605a-c512-4ea7-a41b-209d697bcdaa
 2012-05-03 22:02:26 +00:00
Axel Kohlmeyer
9976610faa expand test 2012-04-23 13:54:40 -04:00
Axel Kohlmeyer
99851266a8 Merge branch 'master' into lammps-icms 2012-03-29 10:47:07 -04:00
athomps
f5d54c5ac1 git-svn-id: svn://svn.icms.temple.edu/lammps-ro/trunk@7988 f3b2605a-c512-4ea7-a41b-209d697bcdaa 2012-03-28 17:12:09 +00:00
Axel Kohlmeyer
f2022538e6 Merge branch 'master' into lammps-icms 2012-03-25 15:33:28 -04:00
athomps
268a29a99a ffield.reax made identical to ffield.reax.rdx 
git-svn-id: svn://svn.icms.temple.edu/lammps-ro/trunk@7976 f3b2605a-c512-4ea7-a41b-209d697bcdaa
 2012-03-23 23:25:46 +00:00
Axel Kohlmeyer
8a744d26dc update examples. no need for "auto" in fix spring. 2012-03-17 13:08:28 -04:00
Axel Kohlmeyer
f727b47017 update simple colvars example and compare to spring 2012-03-16 22:23:20 -04:00
Axel Kohlmeyer
0e33af4f94 delete test input 2012-03-12 23:19:41 -04:00
Axel Kohlmeyer
6456a5cb2d colvars now working correctly in parallel 
atom->map() didn't quite behave as expected.
need to restrict the result to local atoms.
 2012-03-12 22:52:59 -04:00
Axel Kohlmeyer
82a43ae078 first fully working version of the colvars module 2012-03-07 21:06:27 -05:00
Axel Kohlmeyer
3a98d5829e added colvars test example 2012-03-05 21:52:52 -05:00
Axel Kohlmeyer
47e2a3a5fc Merge branch 'master' into lammps-icms 
Resolved Conflicts:
	doc/kspace_style.html
	src/USER-EWALDN/ewald_n.h
	src/USER-OMP/pppm_tip4p_omp.cpp
 2012-03-03 13:25:31 -05:00
sjplimp
eab4d169d0 git-svn-id: svn://svn.icms.temple.edu/lammps-ro/trunk@7890 f3b2605a-c512-4ea7-a41b-209d697bcdaa 2012-03-02 16:19:12 +00:00
Axel Kohlmeyer
6086b77114 Merge branch 'master' into lammps-icms 2012-02-21 10:07:36 -05:00
sjplimp
90700db4cc git-svn-id: svn://svn.icms.temple.edu/lammps-ro/trunk@7826 f3b2605a-c512-4ea7-a41b-209d697bcdaa 2012-02-20 23:47:46 +00:00
Axel Kohlmeyer
10d6ca2cca Merge branch 'master' into lammps-icms 
Resolved Conflicts:
	src/USER-OMP/fix_omp.cpp
	src/USER-OMP/pair_adp_omp.cpp
	src/USER-OMP/pair_airebo_omp.cpp
	src/USER-OMP/pair_born_coul_long_omp.cpp
	src/USER-OMP/pair_born_coul_wolf_omp.cpp
	src/USER-OMP/pair_born_omp.cpp
	src/USER-OMP/pair_brownian_omp.cpp
	src/USER-OMP/pair_brownian_poly_omp.cpp
	src/USER-OMP/pair_buck_coul_cut_omp.cpp
	src/USER-OMP/pair_buck_coul_long_omp.cpp
	src/USER-OMP/pair_buck_coul_omp.cpp
	src/USER-OMP/pair_buck_omp.cpp
	src/USER-OMP/pair_cdeam_omp.cpp
	src/USER-OMP/pair_colloid_omp.cpp
	src/USER-OMP/pair_comb_omp.cpp
	src/USER-OMP/pair_coul_cut_omp.cpp
	src/USER-OMP/pair_coul_debye_omp.cpp
	src/USER-OMP/pair_coul_diel_omp.cpp
	src/USER-OMP/pair_coul_long_omp.cpp
	src/USER-OMP/pair_coul_wolf_omp.cpp
	src/USER-OMP/pair_dipole_cut_omp.cpp
	src/USER-OMP/pair_dipole_sf_omp.cpp
	src/USER-OMP/pair_dpd_omp.cpp
	src/USER-OMP/pair_dpd_tstat_omp.cpp
	src/USER-OMP/pair_eam_omp.cpp
	src/USER-OMP/pair_edip_omp.cpp
	src/USER-OMP/pair_eim_omp.cpp
	src/USER-OMP/pair_gauss_cut_omp.cpp
	src/USER-OMP/pair_gauss_omp.cpp
	src/USER-OMP/pair_gayberne_omp.cpp
	src/USER-OMP/pair_gran_hertz_history_omp.cpp
	src/USER-OMP/pair_gran_hooke_history_omp.cpp
	src/USER-OMP/pair_gran_hooke_omp.cpp
	src/USER-OMP/pair_hbond_dreiding_lj_omp.cpp
	src/USER-OMP/pair_hbond_dreiding_morse_omp.cpp
	src/USER-OMP/pair_line_lj_omp.cpp
	src/USER-OMP/pair_lj96_cut_omp.cpp
	src/USER-OMP/pair_lj_charmm_coul_charmm_implicit_omp.cpp
	src/USER-OMP/pair_lj_charmm_coul_charmm_omp.cpp
	src/USER-OMP/pair_lj_charmm_coul_long_omp.cpp
	src/USER-OMP/pair_lj_charmm_coul_pppm_omp.cpp
	src/USER-OMP/pair_lj_class2_coul_cut_omp.cpp
	src/USER-OMP/pair_lj_class2_coul_long_omp.cpp
	src/USER-OMP/pair_lj_class2_coul_pppm_omp.cpp
	src/USER-OMP/pair_lj_class2_omp.cpp
	src/USER-OMP/pair_lj_coul_omp.cpp
	src/USER-OMP/pair_lj_cubic_omp.cpp
	src/USER-OMP/pair_lj_cut_coul_cut_omp.cpp
	src/USER-OMP/pair_lj_cut_coul_debye_omp.cpp
	src/USER-OMP/pair_lj_cut_coul_long_omp.cpp
	src/USER-OMP/pair_lj_cut_coul_long_tip4p_omp.cpp
	src/USER-OMP/pair_lj_cut_coul_pppm_omp.cpp
	src/USER-OMP/pair_lj_cut_coul_pppm_tip4p_omp.cpp
	src/USER-OMP/pair_lj_cut_omp.cpp
	src/USER-OMP/pair_lj_expand_omp.cpp
	src/USER-OMP/pair_lj_gromacs_coul_gromacs_omp.cpp
	src/USER-OMP/pair_lj_gromacs_omp.cpp
	src/USER-OMP/pair_lj_sdk_coul_long_omp.cpp
	src/USER-OMP/pair_lj_sdk_omp.cpp
	src/USER-OMP/pair_lj_sf_omp.cpp
	src/USER-OMP/pair_lj_smooth_linear_omp.cpp
	src/USER-OMP/pair_lj_smooth_omp.cpp
	src/USER-OMP/pair_lubricate_omp.cpp
	src/USER-OMP/pair_lubricate_poly_omp.cpp
	src/USER-OMP/pair_morse_omp.cpp
	src/USER-OMP/pair_peri_lps_omp.cpp
	src/USER-OMP/pair_peri_pmb_omp.cpp
	src/USER-OMP/pair_resquared_omp.cpp
	src/USER-OMP/pair_soft_omp.cpp
	src/USER-OMP/pair_sw_omp.cpp
	src/USER-OMP/pair_table_omp.cpp
	src/USER-OMP/pair_tersoff_omp.cpp
	src/USER-OMP/pair_tersoff_table_omp.cpp
	src/USER-OMP/pair_tri_lj_omp.cpp
	src/USER-OMP/pair_yukawa_colloid_omp.cpp
	src/USER-OMP/pair_yukawa_omp.cpp
	src/pair.cpp
	src/pair.h
	src/suffix.h
 2012-02-17 09:46:40 -05:00
sjplimp
e963497c6c git-svn-id: svn://svn.icms.temple.edu/lammps-ro/trunk@7795 f3b2605a-c512-4ea7-a41b-209d697bcdaa 2012-02-15 15:25:35 +00:00
Axel Kohlmeyer
75b5da2abb Merge branch 'master' into lammps-icms 
Resolved Conflicts:
	doc/Section_commands.html
	src/comm.cpp
 2012-02-10 15:25:13 -05:00
sjplimp
2ab478095e git-svn-id: svn://svn.icms.temple.edu/lammps-ro/trunk@7733 f3b2605a-c512-4ea7-a41b-209d697bcdaa 2012-02-09 16:14:12 +00:00
Axel Kohlmeyer
689c26fa0e Merge branch 'master' into lammps-icms 2012-02-01 09:12:34 -05:00
sjplimp
f1623a4962 git-svn-id: svn://svn.icms.temple.edu/lammps-ro/trunk@7625 f3b2605a-c512-4ea7-a41b-209d697bcdaa 2012-01-31 22:52:15 +00:00
sjplimp
3affc90781 git-svn-id: svn://svn.icms.temple.edu/lammps-ro/trunk@7624 f3b2605a-c512-4ea7-a41b-209d697bcdaa 2012-01-31 22:49:41 +00:00
Axel Kohlmeyer
783142ff2e Merge branch 'master' into lammps-icms 2012-01-31 08:38:34 -05:00
sjplimp
a6a995940f git-svn-id: svn://svn.icms.temple.edu/lammps-ro/trunk@7617 f3b2605a-c512-4ea7-a41b-209d697bcdaa 2012-01-31 00:54:51 +00:00
sjplimp
04407d4f15 git-svn-id: svn://svn.icms.temple.edu/lammps-ro/trunk@7608 f3b2605a-c512-4ea7-a41b-209d697bcdaa 2012-01-30 22:53:22 +00:00
Axel Kohlmeyer
a67faf3614 Merge branch 'master' into lammps-icms 
Resolved Conflicts:
	doc/Section_commands.html
	doc/processors.html
	doc/processors.txt
 2012-01-28 11:22:34 -05:00
sjplimp
c07292f8e6 git-svn-id: svn://svn.icms.temple.edu/lammps-ro/trunk@7601 f3b2605a-c512-4ea7-a41b-209d697bcdaa 2012-01-28 00:23:16 +00:00
Axel Kohlmeyer
2e265787a1 Merge branch 'master' into lammps-icms 2012-01-13 09:24:31 -05:00
sjplimp
cc84c41ef0 git-svn-id: svn://svn.icms.temple.edu/lammps-ro/trunk@7547 f3b2605a-c512-4ea7-a41b-209d697bcdaa 2012-01-12 19:12:10 +00:00
sjplimp
ec06aed001 git-svn-id: svn://svn.icms.temple.edu/lammps-ro/trunk@7546 f3b2605a-c512-4ea7-a41b-209d697bcdaa 2012-01-12 19:03:12 +00:00
Axel Kohlmeyer
5026f4b788 Merge branch 'master' into lammps-icms 2012-01-10 09:05:38 -05:00
sjplimp
34c1930201 git-svn-id: svn://svn.icms.temple.edu/lammps-ro/trunk@7497 f3b2605a-c512-4ea7-a41b-209d697bcdaa 2012-01-10 01:54:14 +00:00
sjplimp
9a3ab257bd git-svn-id: svn://svn.icms.temple.edu/lammps-ro/trunk@7495 f3b2605a-c512-4ea7-a41b-209d697bcdaa 2012-01-10 01:39:21 +00:00
sjplimp
3cf4cb2706 git-svn-id: svn://svn.icms.temple.edu/lammps-ro/trunk@7489 f3b2605a-c512-4ea7-a41b-209d697bcdaa 2012-01-09 23:45:41 +00:00
sjplimp
876112a0c6 git-svn-id: svn://svn.icms.temple.edu/lammps-ro/trunk@7488 f3b2605a-c512-4ea7-a41b-209d697bcdaa 2012-01-09 23:45:25 +00:00
Axel Kohlmeyer
4f1bc1a2da documentation updates 2012-01-07 12:01:15 -05:00
sjplimp
0af770b923 git-svn-id: svn://svn.icms.temple.edu/lammps-ro/trunk@7432 f3b2605a-c512-4ea7-a41b-209d697bcdaa 2012-01-06 17:34:26 +00:00
Axel Kohlmeyer
479db22978 update and remove crud. 2012-01-05 14:41:52 -05:00
Axel Kohlmeyer
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
sjplimp
a55728fa74 git-svn-id: svn://svn.icms.temple.edu/lammps-ro/trunk@7274 f3b2605a-c512-4ea7-a41b-209d697bcdaa 2011-12-02 15:47:54 +00:00
sjplimp
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