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4616 Commits

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Author SHA1 Message Date
Axel Kohlmeyer
793b6ddcaa Merge branch 'openmp-step8' into openmp-master 2011-10-26 14:19:18 -04:00
Axel Kohlmeyer
3c110b35da more files to ignore 2011-10-25 23:06:16 -04:00
Axel Kohlmeyer
997b9b04e5 add template for lj/sdk re-implementation 2011-10-25 23:04:03 -04:00
Axel Kohlmeyer
912d256f8e improve documentation of suffix command 2011-10-25 23:02:07 -04:00
Axel Kohlmeyer
599c7027d4 Merge branch 'load-balance' into openmp-master 2011-10-25 22:22:09 -04:00
Axel Kohlmeyer
83bd0b9d59 Merge branch 'master' into load-balance 2011-10-25 21:46:29 -04:00
Axel Kohlmeyer
ebdc50c17e remove link to disabled package 2011-10-25 17:31:16 -04:00
Axel Kohlmeyer
af8972a186 Merge branch 'openmp-master' into neighbor-omp 
Resolved Conflicts:
	src/neigh_full.cpp
	src/neigh_gran_omp.cpp
	src/neigh_list.cpp
	src/neigh_request.cpp
	src/neighbor.cpp
 2011-10-25 13:54:15 -04:00
Axel Kohlmeyer
95725754c9 expand the check for the "last omp style" to cover hybrid styles 2011-10-25 13:45:17 -04:00
Axel Kohlmeyer
8427e1ce0f change add_pages() to include PGDELTA according to steve's wishes 2011-10-25 13:44:16 -04:00
Axel Kohlmeyer
5a3a2985a5 improve detection of style which needs to do force reduction 2011-10-25 09:27:36 -04:00
Axel Kohlmeyer
2318a7e791 fix dual definition resulting from merge 2011-10-25 08:47:25 -04:00
Axel Kohlmeyer
770a97aaac remove lubricate/omp class since lubricate is gone, too 2011-10-25 08:41:41 -04:00
Axel Kohlmeyer
3295bdbec0 Merge branch 'openmp-next-merge' into openmp-master 
Resolved Conflicts:
	doc/fix_wall_reflect.txt
	src/GPU/fix_gpu.cpp
	src/USER-CUDA/verlet_cuda.cpp
	src/min.cpp
	src/neigh_full.cpp
	src/neigh_request.cpp
	src/respa.cpp
 2011-10-25 08:40:55 -04:00
Axel Kohlmeyer
9c5ad7cf33 Merge branch 'master' into openmp-next-merge 
Resolved Conflicts:
	doc/fix_wall_reflect.txt
	src/GPU/fix_gpu.cpp
	src/neigh_full.cpp
	src/neigh_request.cpp
 2011-10-25 08:37:53 -04:00
Axel Kohlmeyer
d3727b581b remove unused variable 2011-10-25 08:33:18 -04:00
Axel Kohlmeyer
3e478bc980 more files to ignore 2011-10-25 08:32:38 -04:00
Axel Kohlmeyer
15b6620133 rename ThrData::init_clear() to ThrData::init_force() 
add reduction of per atom data
 2011-10-24 19:22:39 -04:00
Axel Kohlmeyer
49b687bafe support reduction of per atom energy and stress 2011-10-24 19:01:33 -04:00
Axel Kohlmeyer
392868437e add documentation for compilation with posix_memalign() 2011-10-24 18:14:00 -04:00
Axel Kohlmeyer
d09892f632 add .gitignore files to distribution 2011-10-24 18:08:15 -04:00
Axel Kohlmeyer
a7206ee37a support memalign in make files 2011-10-24 18:07:46 -04:00
Axel Kohlmeyer
d03211a9fa integrate posix_memalign() support. 2011-10-24 18:03:49 -04:00
Axel Kohlmeyer
852657f284 correct install/update scripts for USER-OMP 2011-10-24 17:03:25 -04:00
sjplimp
c6bbdcfbf2 git-svn-id: svn://svn.icms.temple.edu/lammps-ro/trunk@7184 f3b2605a-c512-4ea7-a41b-209d697bcdaa 2011-10-24 20:28:02 +00:00
Axel Kohlmeyer
56c38528ed Merge branch 'airebo-fixup' into openmp-step7 
Resolved Conflicts:
	src/MANYBODY/pair_airebo.h
 2011-10-24 16:19:28 -04:00
Axel Kohlmeyer
99f3957cf2 updated and optimized version of airebo potentials 2011-10-24 15:31:55 -04:00
sjplimp
11806a92a1 git-svn-id: svn://svn.icms.temple.edu/lammps-ro/trunk@7182 f3b2605a-c512-4ea7-a41b-209d697bcdaa 2011-10-24 17:52:52 +00:00
sjplimp
860bca7d5e git-svn-id: svn://svn.icms.temple.edu/lammps-ro/trunk@7181 f3b2605a-c512-4ea7-a41b-209d697bcdaa 2011-10-24 17:49:51 +00:00
sjplimp
f3018d53bb git-svn-id: svn://svn.icms.temple.edu/lammps-ro/trunk@7180 f3b2605a-c512-4ea7-a41b-209d697bcdaa 2011-10-24 17:49:41 +00:00
sjplimp
5a03365db1 git-svn-id: svn://svn.icms.temple.edu/lammps-ro/trunk@7179 f3b2605a-c512-4ea7-a41b-209d697bcdaa 2011-10-24 17:46:58 +00:00
sjplimp
326c40feaa git-svn-id: svn://svn.icms.temple.edu/lammps-ro/trunk@7178 f3b2605a-c512-4ea7-a41b-209d697bcdaa 2011-10-24 17:46:47 +00:00
sjplimp
cb5b707c74 git-svn-id: svn://svn.icms.temple.edu/lammps-ro/trunk@7177 f3b2605a-c512-4ea7-a41b-209d697bcdaa 2011-10-24 17:45:39 +00:00
Axel Kohlmeyer
b0639081ba Merge branch 'load-balance' into openmp-step7 2011-10-23 18:37:24 -04:00
Axel Kohlmeyer
245d6ac30c support dimensions with just one processor 
remove useless arguments from class API
 2011-10-23 14:58:44 -04:00
Axel Kohlmeyer
f55d42f2a1 Merge branch 'load-balance' into openmp-step7 2011-10-22 18:38:00 -04:00
Axel Kohlmeyer
101e045b15 update load balancing code to new error handling API 2011-10-22 18:36:41 -04:00
Axel Kohlmeyer
914f1873cd merge in loadbalancing code from christoph kloss 2011-10-22 18:30:24 -04:00
Axel Kohlmeyer
aa5daaff35 single out assorted bugfixes and changes that should 
be sent to steve before the next big OpenMP update.
 2011-10-22 17:49:17 -04:00
Axel Kohlmeyer
dd191f4e5c fix a couple more bugs 2011-10-21 22:02:45 -04:00
Axel Kohlmeyer
4652fcf279 added better checks for compatible pair and kspace styles 2011-10-21 21:41:29 -04:00
Axel Kohlmeyer
54df86aa9f added pppm/tip4p/proxy class 2011-10-21 21:28:59 -04:00
Axel Kohlmeyer
cee7f4acaf add docs for additional pppm/proxy compatible pair styles 2011-10-21 21:08:42 -04:00
Axel Kohlmeyer
033d43c1ed docs for OpenMP versions of line/lj and tri/lj 2011-10-21 21:04:05 -04:00
Axel Kohlmeyer
6e981d13fe more pppm/proxy compatible long range coulomb classes 2011-10-21 21:03:19 -04:00
Axel Kohlmeyer
1a5e3a8160 added docs for multi-threaded kspace and pppm/proxy styles 2011-10-21 19:50:53 -04:00
Axel Kohlmeyer
8b175d0a61 add multi-threaded versions of tri/line pair styles 2011-10-21 19:08:00 -04:00
Axel Kohlmeyer
fb79b748d7 bugfix to avoid reallocating local list in every step 2011-10-21 19:06:53 -04:00
Axel Kohlmeyer
8292a82ce8 extend support for math constants using PI 2011-10-21 16:06:10 -04:00
Axel Kohlmeyer
31dc359e82 Merge branch 'master' into openmp-step6 
Resolved Conflicts:
	src/GPU/pppm_gpu.cpp
	src/KSPACE/ewald.h
	src/MANYBODY/pair_airebo.cpp
	src/MANYBODY/pair_comb.cpp
	src/MANYBODY/pair_comb.h
	src/MANYBODY/pair_tersoff.h
	src/MOLECULE/pair_hbond_dreiding_lj.cpp
	src/MOLECULE/pair_hbond_dreiding_morse.cpp
	src/USER-CUDA/pppm_cuda.cpp
	src/USER-OMP/Install.sh
	src/USER-OMP/Package.sh
	src/USER-OMP/dihedral_charmm_omp.cpp
	src/USER-OMP/dihedral_charmm_omp.h
	src/USER-OMP/dihedral_class2_omp.cpp
	src/USER-OMP/dihedral_class2_omp.h
	src/USER-OMP/dihedral_cosine_shift_exp_omp.cpp
	src/USER-OMP/dihedral_cosine_shift_exp_omp.h
	src/USER-OMP/dihedral_harmonic_omp.cpp
	src/USER-OMP/dihedral_harmonic_omp.h
	src/USER-OMP/dihedral_helix_omp.cpp
	src/USER-OMP/dihedral_helix_omp.h
	src/USER-OMP/dihedral_multi_harmonic_omp.cpp
	src/USER-OMP/dihedral_multi_harmonic_omp.h
	src/USER-OMP/dihedral_opls_omp.cpp
	src/USER-OMP/dihedral_opls_omp.h
	src/USER-OMP/fix_nve_sphere_omp.cpp
	src/USER-OMP/pair_adp_omp.cpp
	src/USER-OMP/pair_adp_omp.h
	src/USER-OMP/pair_born_coul_long_omp.cpp
	src/USER-OMP/pair_born_coul_long_omp.h
	src/USER-OMP/pair_born_omp.cpp
	src/USER-OMP/pair_born_omp.h
	src/USER-OMP/pair_buck_coul_cut_omp.cpp
	src/USER-OMP/pair_buck_coul_cut_omp.h
	src/USER-OMP/pair_buck_coul_long_omp.cpp
	src/USER-OMP/pair_buck_coul_long_omp.h
	src/USER-OMP/pair_buck_coul_omp.cpp
	src/USER-OMP/pair_buck_coul_omp.h
	src/USER-OMP/pair_buck_omp.cpp
	src/USER-OMP/pair_buck_omp.h
	src/USER-OMP/pair_cdeam_omp.cpp
	src/USER-OMP/pair_cdeam_omp.h
	src/USER-OMP/pair_colloid_omp.cpp
	src/USER-OMP/pair_colloid_omp.h
	src/USER-OMP/pair_coul_cut_omp.cpp
	src/USER-OMP/pair_coul_cut_omp.h
	src/USER-OMP/pair_coul_debye_omp.cpp
	src/USER-OMP/pair_coul_debye_omp.h
	src/USER-OMP/pair_coul_long_omp.cpp
	src/USER-OMP/pair_coul_long_omp.h
	src/USER-OMP/pair_dipole_cut_omp.cpp
	src/USER-OMP/pair_dipole_cut_omp.h
	src/USER-OMP/pair_dipole_sf_omp.cpp
	src/USER-OMP/pair_dipole_sf_omp.h
	src/USER-OMP/pair_dpd_omp.cpp
	src/USER-OMP/pair_dpd_omp.h
	src/USER-OMP/pair_dpd_tstat_omp.cpp
	src/USER-OMP/pair_dpd_tstat_omp.h
	src/USER-OMP/pair_eam_omp.cpp
	src/USER-OMP/pair_eam_omp.h
	src/USER-OMP/pair_edip_omp.cpp
	src/USER-OMP/pair_edip_omp.h
	src/USER-OMP/pair_eim_omp.cpp
	src/USER-OMP/pair_eim_omp.h
	src/USER-OMP/pair_gauss_omp.cpp
	src/USER-OMP/pair_gauss_omp.h
	src/USER-OMP/pair_gayberne_omp.cpp
	src/USER-OMP/pair_gayberne_omp.h
	src/USER-OMP/pair_gran_hertz_history_omp.cpp
	src/USER-OMP/pair_gran_hertz_history_omp.h
	src/USER-OMP/pair_gran_hooke_history_omp.cpp
	src/USER-OMP/pair_gran_hooke_history_omp.h
	src/USER-OMP/pair_gran_hooke_omp.cpp
	src/USER-OMP/pair_gran_hooke_omp.h
	src/USER-OMP/pair_hbond_dreiding_lj_omp.cpp
	src/USER-OMP/pair_hbond_dreiding_lj_omp.h
	src/USER-OMP/pair_hbond_dreiding_morse_omp.cpp
	src/USER-OMP/pair_hbond_dreiding_morse_omp.h
	src/USER-OMP/pair_lj96_cut_omp.cpp
	src/USER-OMP/pair_lj96_cut_omp.h
	src/USER-OMP/pair_lj_charmm_coul_charmm_implicit_omp.cpp
	src/USER-OMP/pair_lj_charmm_coul_charmm_implicit_omp.h
	src/USER-OMP/pair_lj_charmm_coul_charmm_omp.cpp
	src/USER-OMP/pair_lj_charmm_coul_charmm_omp.h
	src/USER-OMP/pair_lj_charmm_coul_long_omp.cpp
	src/USER-OMP/pair_lj_charmm_coul_long_omp.h
	src/USER-OMP/pair_lj_class2_coul_cut_omp.cpp
	src/USER-OMP/pair_lj_class2_coul_cut_omp.h
	src/USER-OMP/pair_lj_class2_coul_long_omp.cpp
	src/USER-OMP/pair_lj_class2_coul_long_omp.h
	src/USER-OMP/pair_lj_class2_omp.cpp
	src/USER-OMP/pair_lj_class2_omp.h
	src/USER-OMP/pair_lj_coul_omp.cpp
	src/USER-OMP/pair_lj_coul_omp.h
	src/USER-OMP/pair_lj_cubic_omp.cpp
	src/USER-OMP/pair_lj_cubic_omp.h
	src/USER-OMP/pair_lj_cut_coul_cut_omp.cpp
	src/USER-OMP/pair_lj_cut_coul_cut_omp.h
	src/USER-OMP/pair_lj_cut_coul_debye_omp.cpp
	src/USER-OMP/pair_lj_cut_coul_debye_omp.h
	src/USER-OMP/pair_lj_cut_coul_long_omp.cpp
	src/USER-OMP/pair_lj_cut_coul_long_omp.h
	src/USER-OMP/pair_lj_cut_coul_long_tip4p_omp.cpp
	src/USER-OMP/pair_lj_cut_coul_long_tip4p_omp.h
	src/USER-OMP/pair_lj_cut_omp.cpp
	src/USER-OMP/pair_lj_expand_omp.cpp
	src/USER-OMP/pair_lj_expand_omp.h
	src/USER-OMP/pair_lj_gromacs_coul_gromacs_omp.cpp
	src/USER-OMP/pair_lj_gromacs_coul_gromacs_omp.h
	src/USER-OMP/pair_lj_gromacs_omp.cpp
	src/USER-OMP/pair_lj_gromacs_omp.h
	src/USER-OMP/pair_lj_sf_omp.cpp
	src/USER-OMP/pair_lj_sf_omp.h
	src/USER-OMP/pair_lj_smooth_omp.cpp
	src/USER-OMP/pair_lj_smooth_omp.h
	src/USER-OMP/pair_lubricate_omp.cpp
	src/USER-OMP/pair_lubricate_omp.h
	src/USER-OMP/pair_morse_omp.cpp
	src/USER-OMP/pair_morse_omp.h
	src/USER-OMP/pair_peri_lps_omp.cpp
	src/USER-OMP/pair_peri_lps_omp.h
	src/USER-OMP/pair_peri_pmb_omp.cpp
	src/USER-OMP/pair_peri_pmb_omp.h
	src/USER-OMP/pair_resquared_omp.cpp
	src/USER-OMP/pair_resquared_omp.h
	src/USER-OMP/pair_soft_omp.cpp
	src/USER-OMP/pair_soft_omp.h
	src/USER-OMP/pair_sw_omp.cpp
	src/USER-OMP/pair_sw_omp.h
	src/USER-OMP/pair_table_omp.cpp
	src/USER-OMP/pair_table_omp.h
	src/USER-OMP/pair_tersoff_omp.cpp
	src/USER-OMP/pair_tersoff_omp.h
	src/USER-OMP/pair_yukawa_colloid_omp.cpp
	src/USER-OMP/pair_yukawa_colloid_omp.h
	src/USER-OMP/pair_yukawa_omp.cpp
	src/USER-OMP/pair_yukawa_omp.h
	src/USER-OMP/thr_omp.cpp
	src/USER-OMP/thr_omp.h
	src/read_data.cpp
 2011-10-21 15:50:39 -04:00