ICODE-ADC/lammps
4
0
Fork 0
Code Issues Pull Requests Actions Packages Projects Releases Wiki Activity
4,589 Commits 12 Branches 209 Tags
3e478bc980482fb12236ebe8ea151a8b13d8fd6c
Commit Graph

4589 Commits

This Branch
This Branch
All Branches
Author SHA1 Message Date
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
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
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
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
Axel Kohlmeyer
b1492a195b fix race conditions and omissions in ewald/omp 2011-10-20 21:03:03 -04:00
Axel Kohlmeyer
b930d3759a first stab as multi-threading ewald sum. still some races left. 2011-10-20 20:42:11 -04:00
Axel Kohlmeyer
dbb0eae861 fix wall/* bugfix for applying unit lattice scaling 2011-10-20 15:43:17 -04:00
Axel Kohlmeyer
27173bf042 fix wall documentation bugfix 2011-10-20 15:35:38 -04:00
sjplimp
fa80bceb30 git-svn-id: svn://svn.icms.temple.edu/lammps-ro/trunk@7163 f3b2605a-c512-4ea7-a41b-209d697bcdaa 2011-10-20 15:44:25 +00:00
sjplimp
8d409d8f2e git-svn-id: svn://svn.icms.temple.edu/lammps-ro/trunk@7162 f3b2605a-c512-4ea7-a41b-209d697bcdaa 2011-10-20 15:42:19 +00:00
sjplimp
30242a51bd git-svn-id: svn://svn.icms.temple.edu/lammps-ro/trunk@7161 f3b2605a-c512-4ea7-a41b-209d697bcdaa 2011-10-20 15:41:59 +00:00
sjplimp
5cd9c6fe00 git-svn-id: svn://svn.icms.temple.edu/lammps-ro/trunk@7160 f3b2605a-c512-4ea7-a41b-209d697bcdaa 2011-10-20 15:37:44 +00:00
sjplimp
5667c71730 git-svn-id: svn://svn.icms.temple.edu/lammps-ro/trunk@7158 f3b2605a-c512-4ea7-a41b-209d697bcdaa 2011-10-20 15:18:16 +00:00
sjplimp
ac909b6e18 git-svn-id: svn://svn.icms.temple.edu/lammps-ro/trunk@7157 f3b2605a-c512-4ea7-a41b-209d697bcdaa 2011-10-20 15:13:28 +00:00
sjplimp
4322b98c8e git-svn-id: svn://svn.icms.temple.edu/lammps-ro/trunk@7156 f3b2605a-c512-4ea7-a41b-209d697bcdaa 2011-10-20 15:11:00 +00:00
sjplimp
8287969efa git-svn-id: svn://svn.icms.temple.edu/lammps-ro/trunk@7155 f3b2605a-c512-4ea7-a41b-209d697bcdaa 2011-10-20 15:10:28 +00:00
sjplimp
fd155252ea git-svn-id: svn://svn.icms.temple.edu/lammps-ro/trunk@7154 f3b2605a-c512-4ea7-a41b-209d697bcdaa 2011-10-20 15:09:45 +00:00
sjplimp
8dfec21cf4 git-svn-id: svn://svn.icms.temple.edu/lammps-ro/trunk@7153 f3b2605a-c512-4ea7-a41b-209d697bcdaa 2011-10-20 15:09:12 +00:00
sjplimp
522e626bc9 git-svn-id: svn://svn.icms.temple.edu/lammps-ro/trunk@7152 f3b2605a-c512-4ea7-a41b-209d697bcdaa 2011-10-20 15:07:41 +00:00
sjplimp
29ce252d9a git-svn-id: svn://svn.icms.temple.edu/lammps-ro/trunk@7151 f3b2605a-c512-4ea7-a41b-209d697bcdaa 2011-10-20 15:06:55 +00:00
sjplimp
35aaafdfa7 git-svn-id: svn://svn.icms.temple.edu/lammps-ro/trunk@7150 f3b2605a-c512-4ea7-a41b-209d697bcdaa 2011-10-20 15:02:14 +00:00
sjplimp
b0f09063e0 git-svn-id: svn://svn.icms.temple.edu/lammps-ro/trunk@7149 f3b2605a-c512-4ea7-a41b-209d697bcdaa 2011-10-20 15:01:56 +00:00
sjplimp
89a39c7425 git-svn-id: svn://svn.icms.temple.edu/lammps-ro/trunk@7148 f3b2605a-c512-4ea7-a41b-209d697bcdaa 2011-10-20 15:01:42 +00:00
sjplimp
c6d228775f git-svn-id: svn://svn.icms.temple.edu/lammps-ro/trunk@7147 f3b2605a-c512-4ea7-a41b-209d697bcdaa 2011-10-20 14:58:00 +00:00
sjplimp
ca8dfd3d7c git-svn-id: svn://svn.icms.temple.edu/lammps-ro/trunk@7146 f3b2605a-c512-4ea7-a41b-209d697bcdaa 2011-10-20 14:56:49 +00:00
sjplimp
83b55b844c git-svn-id: svn://svn.icms.temple.edu/lammps-ro/trunk@7145 f3b2605a-c512-4ea7-a41b-209d697bcdaa 2011-10-20 14:56:21 +00:00
sjplimp
6cebfc12b5 git-svn-id: svn://svn.icms.temple.edu/lammps-ro/trunk@7144 f3b2605a-c512-4ea7-a41b-209d697bcdaa 2011-10-20 14:36:25 +00:00
sjplimp
a053fd4788 git-svn-id: svn://svn.icms.temple.edu/lammps-ro/trunk@7143 f3b2605a-c512-4ea7-a41b-209d697bcdaa 2011-10-20 14:35:39 +00:00