lammps/srcmaster
lammps/src
master
History Graph
History Graph
Commit | Author | Details | Committed | |||
---|---|---|---|---|---|---|
d09892f63288 | Axel Kohlmeyer | add .gitignore files to distribution | Oct 25 2011 | |||
a7206ee37a0b | Axel Kohlmeyer | support memalign in make files | Oct 25 2011 | |||
d03211a9fa45 | Axel Kohlmeyer | integrate posix_memalign() support. | Oct 25 2011 | |||
852657f2841f | Axel Kohlmeyer | correct install/update scripts for USER-OMP | Oct 24 2011 | |||
56c38528ed63 | Axel Kohlmeyer | Merge branch 'airebo-fixup' into openmp-step7 | Oct 24 2011 | |||
99f3957cf202 | Axel Kohlmeyer | updated and optimized version of airebo potentials | Oct 24 2011 | |||
b0639081bafc | Axel Kohlmeyer | Merge branch 'load-balance' into openmp-step7 | Oct 24 2011 | |||
245d6ac30c61 | Axel Kohlmeyer | support dimensions with just one processor remove useless arguments from class… | Oct 23 2011 | |||
f55d42f2a17c | Axel Kohlmeyer | Merge branch 'load-balance' into openmp-step7 | Oct 23 2011 | |||
101e045b1515 | Axel Kohlmeyer | update load balancing code to new error handling API | Oct 23 2011 | |||
914f1873cdd6 | Axel Kohlmeyer | merge in loadbalancing code from christoph kloss | Oct 23 2011 | |||
dd191f4e5cbd | Axel Kohlmeyer | fix a couple more bugs | Oct 22 2011 | |||
4652fcf279b9 | Axel Kohlmeyer | added better checks for compatible pair and kspace styles | Oct 22 2011 | |||
54df86aa9f34 | Axel Kohlmeyer | added pppm/tip4p/proxy class | Oct 22 2011 | |||
6e981d13fe6a | Axel Kohlmeyer | more pppm/proxy compatible long range coulomb classes | Oct 22 2011 | |||
8b175d0a61b1 | Axel Kohlmeyer | add multi-threaded versions of tri/line pair styles | Oct 22 2011 | |||
fb79b748d74a | Axel Kohlmeyer | bugfix to avoid reallocating local list in every step | Oct 22 2011 | |||
8292a82ce85c | Axel Kohlmeyer | extend support for math constants using PI | Oct 21 2011 | |||
31dc359e82f6 | Axel Kohlmeyer | Merge branch 'master' into openmp-step6 | Oct 21 2011 | |||
b1492a195bb8 | Axel Kohlmeyer | fix race conditions and omissions in ewald/omp | Oct 21 2011 | |||
b930d3759aeb | Axel Kohlmeyer | first stab as multi-threading ewald sum. still some races left. | Oct 21 2011 | |||
dbb0eae861ae | Axel Kohlmeyer | fix wall/* bugfix for applying unit lattice scaling | Oct 20 2011 | |||
fa80bceb30d0 | sjplimp | git-svn-id: svn://svn.icms.temple.edu/lammps-ro/trunk@7163 f3b2605a-c512-4ea7… | Oct 20 2011 | |||
5667c71730bc | sjplimp | git-svn-id: svn://svn.icms.temple.edu/lammps-ro/trunk@7158 f3b2605a-c512-4ea7… | Oct 20 2011 | |||
ac909b6e1814 | sjplimp | git-svn-id: svn://svn.icms.temple.edu/lammps-ro/trunk@7157 f3b2605a-c512-4ea7… | Oct 20 2011 | |||
4322b98c8e6d | sjplimp | git-svn-id: svn://svn.icms.temple.edu/lammps-ro/trunk@7156 f3b2605a-c512-4ea7… | Oct 20 2011 | |||
8287969efa32 | sjplimp | git-svn-id: svn://svn.icms.temple.edu/lammps-ro/trunk@7155 f3b2605a-c512-4ea7… | Oct 20 2011 | |||
fd155252ea24 | sjplimp | git-svn-id: svn://svn.icms.temple.edu/lammps-ro/trunk@7154 f3b2605a-c512-4ea7… | Oct 20 2011 | |||
89a39c742569 | sjplimp | git-svn-id: svn://svn.icms.temple.edu/lammps-ro/trunk@7148 f3b2605a-c512-4ea7… | Oct 20 2011 | |||
c6d228775fc0 | sjplimp | git-svn-id: svn://svn.icms.temple.edu/lammps-ro/trunk@7147 f3b2605a-c512-4ea7… | Oct 20 2011 | |||
ca8dfd3d7c07 | sjplimp | git-svn-id: svn://svn.icms.temple.edu/lammps-ro/trunk@7146 f3b2605a-c512-4ea7… | Oct 20 2011 | |||
83b55b844c9f | sjplimp | git-svn-id: svn://svn.icms.temple.edu/lammps-ro/trunk@7145 f3b2605a-c512-4ea7… | Oct 20 2011 | |||
6cebfc12b5c9 | sjplimp | git-svn-id: svn://svn.icms.temple.edu/lammps-ro/trunk@7144 f3b2605a-c512-4ea7… | Oct 20 2011 | |||
a053fd478801 | sjplimp | git-svn-id: svn://svn.icms.temple.edu/lammps-ro/trunk@7143 f3b2605a-c512-4ea7… | Oct 20 2011 | |||
497290eadc9c | sjplimp | git-svn-id: svn://svn.icms.temple.edu/lammps-ro/trunk@7138 f3b2605a-c512-4ea7… | Oct 20 2011 | |||
ae247d982aec | sjplimp | git-svn-id: svn://svn.icms.temple.edu/lammps-ro/trunk@7137 f3b2605a-c512-4ea7… | Oct 20 2011 | |||
f90ce18f3db4 | sjplimp | git-svn-id: svn://svn.icms.temple.edu/lammps-ro/trunk@7133 f3b2605a-c512-4ea7… | Oct 20 2011 | |||
0da20cfa01d3 | Axel Kohlmeyer | avoid the default(shared) clause and make stuff const | Oct 19 2011 | |||
6f19c5d4580a | Axel Kohlmeyer | small optimization | Oct 19 2011 | |||
630de286b99b | Axel Kohlmeyer | implement fix wall/gran/omp | Oct 19 2011 | |||
7d5c1e9bec87 | Axel Kohlmeyer | don't require fix gpu to be the first fix anymore. the package command will… | Oct 19 2011 | |||
e4ab4f222b05 | Axel Kohlmeyer | Merge branch 'openmp-step5' into openmp-master | Oct 19 2011 | |||
6498113f8861 | Axel Kohlmeyer | final multi-threaded improper implementations | Oct 19 2011 | |||
2da0d83cfef9 | Axel Kohlmeyer | prepare for adding the rest of the multi-threaded improper styles | Oct 19 2011 | |||
55cdcc55ec7f | Axel Kohlmeyer | convert more angle styles to multi-threading | Oct 18 2011 | |||
ad48b9635ea3 | Axel Kohlmeyer | first batch of mass ported angle potentials | Oct 18 2011 | |||
693edb607637 | Axel Kohlmeyer | Merge branch 'openmp-step5' into openmp-master | Oct 18 2011 | |||
868d5898a839 | Axel Kohlmeyer | avoid segfault by setting _rho1d to NULL when not used. | Oct 18 2011 | |||
3e5ca79a9581 | Axel Kohlmeyer | fix the PI issue in pppm/gpu (i hope finally) | Oct 18 2011 | |||
e9d0321cf61f | Axel Kohlmeyer | add remaining multi-threaded bond potential | Oct 18 2011 | |||
6e241b8b44be | Axel Kohlmeyer | fix PI bug reported by christian trott | Oct 18 2011 | |||
ee03726687d8 | Axel Kohlmeyer | correct script for handling make package-update | Oct 18 2011 | |||
9d05ccab17e7 | Axel Kohlmeyer | remove unused variables | Oct 18 2011 | |||
4c872b77b111 | Axel Kohlmeyer | Merge branch 'openmp-step5' into openmp-master | Oct 18 2011 | |||
f1b4f88d276c | Axel Kohlmeyer | support suffix handling for kspace styles | Oct 18 2011 | |||
83b1e4d5f0b3 | Axel Kohlmeyer | print format bugfix | Oct 18 2011 | |||
15eab23d8ebb | Axel Kohlmeyer | adjust package management files for kspace proxy system | Oct 18 2011 | |||
a93cd170aa85 | Axel Kohlmeyer | add "proxy" long+pppm pair style for running kspace as a single thread with pair | Oct 18 2011 | |||
30e2516c3909 | Axel Kohlmeyer | bugfix for hybrid pair styles | Oct 18 2011 | |||
72f00f75bbbe | Axel Kohlmeyer | allocate only aligned memory and use memset | Oct 17 2011 | |||
09a1cae618e3 | Axel Kohlmeyer | add a pppm/omp version with limited parallel efficiency. | Oct 17 2011 | |||
a75242b07232 | Axel Kohlmeyer | pppm optimization (or not? doesn't harm so we keep it). | Oct 17 2011 | |||
d25353a56b39 | Axel Kohlmeyer | bug fix for angle pressure and energy accounting | Oct 17 2011 | |||
df52f93e5ebf | sjplimp | git-svn-id: svn://svn.icms.temple.edu/lammps-ro/trunk@7098 f3b2605a-c512-4ea7… | Oct 17 2011 | |||
892ae7b30bb5 | Axel Kohlmeyer | register the individual per-atom energy and virial arrays separately | Oct 17 2011 | |||
824031fdaf17 | Axel Kohlmeyer | added basic openmp support for angles and bonds | Oct 17 2011 | |||
14e85af66bea | Axel Kohlmeyer | Merge branch 'openmp-step5' into openmp-master | Oct 16 2011 | |||
5a28241e6757 | Axel Kohlmeyer | complete port of dihedral styles | Oct 16 2011 | |||
c11cd8e8d233 | Axel Kohlmeyer | make -suffix omp imply using package omp with default settings | Oct 16 2011 | |||
79dbd4f7c9ad | Axel Kohlmeyer | port CHARMM dihedrals to new threading | Oct 16 2011 | |||
d2c033d96362 | Axel Kohlmeyer | ported first dihedral | Oct 16 2011 | |||
1ab5bcfc20c5 | Axel Kohlmeyer | ported the final pair styles | Oct 16 2011 | |||
745ed99913df | Axel Kohlmeyer | bugfix for resquared potential | Oct 16 2011 | |||
b40688c17306 | Axel Kohlmeyer | ported resquared | Oct 16 2011 | |||
92cd5bf435b5 | Axel Kohlmeyer | fix bug in openmp neighbor list selection logic and port morse and peridynamics | Oct 16 2011 | |||
94fafdcaf965 | Axel Kohlmeyer | ported final lj styles and lubricate | Oct 16 2011 | |||
56994681f764 | Axel Kohlmeyer | ported a first chunk of lj pair potentials | Oct 16 2011 | |||
c0b7289780e0 | Axel Kohlmeyer | use const where possible to help the compiler to do a better job | Oct 16 2011 | |||
0d37279e8539 | Axel Kohlmeyer | port dreiding hbond potentials | Oct 15 2011 | |||
fbf9c8970b6d | Axel Kohlmeyer | ported granular pair styles | Oct 15 2011 | |||
4d1a17cea3df | Axel Kohlmeyer | performance optimization for gay-berne | Oct 15 2011 | |||
4d68dfabd93b | Axel Kohlmeyer | prot gauss and gay-berne | Oct 15 2011 | |||
f379e385d12a | Axel Kohlmeyer | port over eam and eim | Oct 15 2011 | |||
5547df4854e9 | Axel Kohlmeyer | port pair styles using name starting with c or d | Oct 15 2011 | |||
aac322c77131 | Axel Kohlmeyer | reformulate text one more time | Oct 15 2011 | |||
669b4e628ade | Axel Kohlmeyer | fix compilation issues without OpenMP active clarify message about threaded… | Oct 15 2011 | |||
80cea44a3d04 | Axel Kohlmeyer | hook omp neighbor list build versions into list selection | Oct 15 2011 | |||
72c850ce8b32 | Axel Kohlmeyer | reinstate non-openmp versions of the neighbor list builds | Oct 15 2011 | |||
7b7a041ff257 | Axel Kohlmeyer | move OpenMP parallel neighbor list builds to separate files | Oct 15 2011 | |||
8972490ff755 | Axel Kohlmeyer | reinstate special neighbors handling for local atoms | Oct 15 2011 | |||
8591189ea09b | Axel Kohlmeyer | add code to support switching neighbor list flags with package omp | Oct 15 2011 | |||
e2b5a643f766 | Axel Kohlmeyer | we cannot look for special atoms when building a full neighborlist with ghosts | Oct 15 2011 | |||
ef4a84321910 | Axel Kohlmeyer | coefficient shadowing bugfix | Oct 15 2011 | |||
60e04bfead26 | Axel Kohlmeyer | REBO neighbor list allocation bugfix | Oct 14 2011 | |||
afab10eedbe5 | Axel Kohlmeyer | fix PI vs MY_PI issue | Oct 14 2011 | |||
8fa59cc88e2f | Axel Kohlmeyer | complete support for airebo | Oct 14 2011 | |||
8ff73df6d742 | Axel Kohlmeyer | remove remaining race conditions in neighbor list builds | Oct 14 2011 | |||
a055c0dfc4ac | Axel Kohlmeyer | more scripted changes to prepare for conversion | Oct 14 2011 | |||
8416aba5cf39 | Axel Kohlmeyer | convert all b*/omp pair styles | Oct 14 2011 | |||
5344894becf0 | Axel Kohlmeyer | change ThrOMP initializer through sed script | Oct 14 2011 |
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