Commits · b5cb74bd3343ea232f738a0f424e5b3019ecb251 · multiscale / lammps

Jan 24, 2017
- skip list build is compatible with NP_GHOST · b5cb74bd
  Axel Kohlmeyer authored 8 years ago
  
  b5cb74bd
- skip list definition was missing NP_HALFFULL flag · 31976d1d
  Axel Kohlmeyer authored 8 years ago
  
  31976d1d
Jan 06, 2017
- pair TIP4P bug fix for cutoffs >> box size · f6a81958
  Steve Plimpton authored 8 years ago
  
  f6a81958
Nov 22, 2016
- tweaked author syntax · 0ffa50f8
  Steve Plimpton authored 8 years ago
  
  0ffa50f8
Nov 12, 2016
- optimized data access and using approximate exponential for USER-OMP version · d0124eac
  Axel Kohlmeyer authored 8 years ago
  
  d0124eac
- add USER-OMP version of pair style agni · 5685131f
  Axel Kohlmeyer authored 8 years ago
  
  5685131f
Nov 09, 2016
- integrate pair style tersoff/mod/c contributed by Ganga P Purja Pun (GMU) · 71ee2eca
  Axel Kohlmeyer authored 8 years ago
  
  This includes docs, added testing and inclusion of USER-OMP support.
  71ee2eca
Nov 07, 2016
- Initializing pointers in USER-OMP · 054ab6bf
  Anders Hafreager authored 8 years ago
  
  054ab6bf
Nov 02, 2016
- build short neighbor list for sw on based on ij parameters only · b1567717
  Axel Kohlmeyer authored 8 years ago
  
  b1567717
Nov 01, 2016
- avoid memory leak in pppm/disp/omp · e13e4031
  Axel Kohlmeyer authored 8 years ago
  
  e13e4031
Oct 26, 2016
- add error location propagation to atom->set_mass() and atom->check_mass() · f9a9e27f
  Axel Kohlmeyer authored 8 years ago
  
  f9a9e27f
- fix off-by-one bug in buffer re-allocator · ef9f7c81
  Axel Kohlmeyer authored 8 years ago
  
  ef9f7c81
- add USER-OMP variant of manybody short neighbor list · 8e61bed2
  Axel Kohlmeyer authored 8 years ago
  
  8e61bed2
Oct 11, 2016
- bugfix for AngleAngle term in CLASS2 impropers by Ivan A. Strelnikov, ICP RAS · ef079ae4
  Axel Kohlmeyer authored 8 years ago
  
  this closes #56
  ef079ae4
Oct 10, 2016
- completed synchronization with non-threaded version · fca6d721
  Axel Kohlmeyer authored 8 years ago
  
  fca6d721
Oct 07, 2016
- Migrate changes from GRANULAR to USER-OMP · 615a2da0
  Richard Berger authored 8 years ago
  
  615a2da0
Oct 06, 2016
- Revert "bugfix for AngleAngle term in CLASS2 impropers by Ivan A. Strelnikov, ICP RAS" · 19984c9b
  Axel Kohlmeyer authored 8 years ago
  
  This reverts commit 83bcdb6a.
  19984c9b
- Revert "bugfix for virial tally for improper style umbrella from Steven Vandenbrande (U Gent)" · f92618a3
  Axel Kohlmeyer authored 8 years ago
  
  This reverts commit 4921dc18.
  f92618a3
- bugfix for virial tally for improper style umbrella from Steven Vandenbrande (U Gent) · 887981cf
  Axel Kohlmeyer authored 8 years ago
  
  this closes #182 (cherry picked from commit 4921dc18)
  887981cf
- bugfix for AngleAngle term in CLASS2 impropers by Ivan A. Strelnikov, ICP RAS · 83bcdb6a
  Axel Kohlmeyer authored 8 years ago
  
  this closes #56
  83bcdb6a
- bugfix for virial tally for improper style umbrella from Steven Vandenbrande (U Gent) · 4921dc18
  Axel Kohlmeyer authored 8 years ago
  
  this closes #182
  4921dc18
Oct 04, 2016
- correct the bug discovered by stan due to uninitialized scale factors for... · 4381db84
  Axel Kohlmeyer authored 8 years ago
  
  correct the bug discovered by stan due to uninitialized scale factors for eam/alloy/omp and eam/fs/omp
  4381db84
Sep 23, 2016

sjplimp authored 8 years ago

git-svn-id: svn://svn.icms.temple.edu/lammps-ro/trunk@15634 f3b2605a-c512-4ea7-a41b-209d697bcdaa

f718c544

Sep 20, 2016
- port support for scale[] factor with fix adapt to OPT and USER-OMP · 10034ce3
  Axel Kohlmeyer authored 8 years ago
  
  10034ce3
Sep 16, 2016

sync with GH · 484122b8

sjplimp authored 8 years ago

git-svn-id: svn://svn.icms.temple.edu/lammps-ro/trunk@15592 f3b2605a-c512-4ea7-a41b-209d697bcdaa

484122b8

Sep 15, 2016
- corrections for pair style lj/sf/dipole/sf and its /omp variant · e9e9790d
  Axel Kohlmeyer authored 8 years ago
  
  (cherry picked from commit f0c8b2af28a58485f6795cf85c7d88eaafa3e52a)
  e9e9790d
Sep 13, 2016

· 9f311834

sjplimp authored 8 years ago

git-svn-id: svn://svn.icms.temple.edu/lammps-ro/trunk@15569 f3b2605a-c512-4ea7-a41b-209d697bcdaa

9f311834

Sep 09, 2016
- forward skip lists /omp neighbor list builds to non-omp implementations · 3842aa60
  Axel Kohlmeyer authored 8 years ago
  
  3842aa60
Sep 08, 2016
- implement vashishta/table/omp in USER-OMP · 4bb42be3
  Axel Kohlmeyer authored 8 years ago
  
  4bb42be3
- remove executable permissions on non-executables and non-scripts · 9b2d5ff3
  Axel Kohlmeyer authored 8 years ago
  
  9b2d5ff3
Sep 07, 2016
- new neighbor list changes · c9c2ae6c
  Steve Plimpton authored 8 years ago
  
  c9c2ae6c
- undo changes to vashishita/omp · 7e8440cb
  Steve Plimpton authored 8 years ago
  
  7e8440cb
Aug 28, 2016
- optimize twobody term by passing a const reference instead of a pointer · 490b3402
  Axel Kohlmeyer authored 8 years ago
  
  490b3402
- updated and slightly refactored tabulation for vashishta pair style · ebce76c7
  Axel Kohlmeyer authored 8 years ago
  
  - tables are now dimensioned by nelements instead of ntypes - tables are only created if used - correctly identify max size of table - add test for illegal cutoff for tabulation - allocated memory for tables is accounted for - add example input using 16-bit tables
  ebce76c7
- Added 3-body neighbor list building for faster short range 3 body forces. · 82d9f5f5
  Anders Hafreager authored 8 years ago
  
  82d9f5f5
- Added tabulated version of vashishta potential · 944ebdcf
  Anders Hafreager authored 8 years ago
  
  944ebdcf
- sync with Git · 236241b1
  sjplimp authored 8 years ago
  
  git-svn-id: svn://svn.icms.temple.edu/lammps-ro/trunk@15518 f3b2605a-c512-4ea7-a41b-209d697bcdaa
  236241b1
Aug 27, 2016
- enforce C or POSIX locale in all shell scripts and turn of enforced global grep options · c570bf26
  Axel Kohlmeyer authored 8 years ago
  
  c570bf26
Aug 10, 2016

· 639ea6c3

sjplimp authored 8 years ago

git-svn-id: svn://svn.icms.temple.edu/lammps-ro/trunk@15468 f3b2605a-c512-4ea7-a41b-209d697bcdaa

639ea6c3

Jul 28, 2016

· c95ec24d

sjplimp authored 8 years ago

git-svn-id: svn://svn.icms.temple.edu/lammps-ro/trunk@15387 f3b2605a-c512-4ea7-a41b-209d697bcdaa

c95ec24d