lammps/srcmaster
lammps/src
master
History Graph
History Graph
Commit | Author | Details | Committed | |||
---|---|---|---|---|---|---|
19ac9d295995 | dstelter92 | turned off dev mode by default in temper_grem | Nov 17 2016 | |||
07e46b797a29 | dstelter92 | added internal tempering in grem with example | Nov 17 2016 | |||
82364d10e335 | Axel Kohlmeyer | Merge branch 'grem-feature' of https://github.com/dstelter92/lammps into grem… | Nov 16 2016 | |||
683f514fac6a | Axel Kohlmeyer | simplify multi-replica run by passing per-replica parameters as variables on… | Nov 16 2016 | |||
f6179939444f | Axel Kohlmeyer | need to apply fix_modify already in fix grem constructor | Nov 16 2016 | |||
705f66aaee7a | Axel Kohlmeyer | remove superfluous code | Nov 16 2016 | |||
e57ae1ce3f7e | Axel Kohlmeyer | compute scaled kinetic energy tensor without destroying the original data | Nov 16 2016 | |||
950442b8b151 | dstelter92 | added check for nvt vs npt, enabled nvt simulation with fix_grem | Nov 16 2016 | |||
fdf5d68f9ffb | Axel Kohlmeyer | allow to extract properties in NH integrator only when they are active | Nov 14 2016 | |||
0c25f3b1d6d9 | Axel Kohlmeyer | whitespace cleanup | Nov 14 2016 | |||
14c7cf419733 | Axel Kohlmeyer | retrieve target temperature and pressure from fix npt. add sanity checks. | Nov 14 2016 | |||
09544d0698a9 | Axel Kohlmeyer | bugfix for compute pressure/grem: must make a copy of argument strings | Nov 14 2016 | |||
20daf82463fd | Axel Kohlmeyer | initial import of adapted gREM code by David Stelter and Edyta Malolepsza | Nov 14 2016 | |||
9806da69f3f9 | Steve Plimpton | Stan bug fixes for fix reaxc/bonds/kk | Nov 9 2016 | |||
bfea3dce7dab | sjplimp/GitHub | Merge pull request #268 from arielzn/born_dsf | Nov 9 2016 | |||
eef862ee1c47 | sjplimp/GitHub | Merge pull request #267 from akohlmey/pager-help | Nov 9 2016 | |||
0cc2fbf1d6db | sjplimp/GitHub | Merge pull request #266 from andeplane/IP_USER_OMP | Nov 9 2016 | |||
ae006669941e | sjplimp/GitHub | Merge pull request #265 from andeplane/IP_DIFF_DPD | Nov 9 2016 | |||
51b3b5fb359c | sjplimp/GitHub | Merge pull request #264 from andeplane/IP_SNAP_SRD | Nov 9 2016 | |||
176f2c3aa197 | sjplimp/GitHub | Merge pull request #263 from andeplane/IP_RIGID_SHOCK | Nov 9 2016 | |||
3f71bfb18570 | sjplimp/GitHub | Merge pull request #262 from andeplane/IP_PERI_QEQ_REPLICA | Nov 9 2016 | |||
cf3ab5167915 | sjplimp/GitHub | Merge pull request #261 from andeplane/IP_MISC_MOLECULE | Nov 9 2016 | |||
59922f894b18 | sjplimp/GitHub | Merge pull request #260 from andeplane/IP_MANYBODY_MC | Nov 9 2016 | |||
5e2b9d8bf32d | sjplimp/GitHub | Merge pull request #259 from andeplane/IP_KSPACE | Nov 9 2016 | |||
2d132cad6b77 | sjplimp/GitHub | Merge pull request #258 from andeplane/IP_GRANULAR | Nov 9 2016 | |||
ef6801f8bfa3 | sjplimp/GitHub | Merge pull request #257 from andeplane/IP_CORESHELL | Nov 9 2016 | |||
c81a72364268 | sjplimp/GitHub | Merge pull request #256 from andeplane/IP_BODY | Nov 9 2016 | |||
f9eb2a99ce8b | sjplimp/GitHub | Merge pull request #255 from andeplane/IP_ASPHERE | Nov 9 2016 | |||
16a02ef27d4f | sjplimp/GitHub | Merge pull request #254 from andeplane/IP_root | Nov 9 2016 | |||
2c801320c26a | Steve Plimpton | fixed links in Section_intro.txt | Nov 9 2016 | |||
cdb5d47e9f9d | arielzn | add FLERR argument to force->bounds() in born/coul/dsf | Nov 8 2016 | |||
a23b287a7aac | Steve Plimpton | sync with SVN for creation of stable release | Nov 8 2016 | |||
31204aab6a1b | Steve Plimpton | sync with SVN | Nov 8 2016 | |||
667f4dfe28b9 | arielzn | pair style born/coul/dsf added with its coreshell version | Nov 8 2016 | |||
21694ca3a843 | Axel Kohlmeyer | improve help and it through a pager, when screen == stdout | Nov 7 2016 | |||
9b910d5511b1 | Axel Kohlmeyer | make name of the actual executable (i.e. arg[0]) accessible | Nov 7 2016 | |||
054ab6bff32f | Anders Hafreager | Initializing pointers in USER-OMP | Nov 7 2016 | |||
616420cda841 | Anders Hafreager | Initializing pointers in USER-DIFFRACTION and USER-DPD | Nov 7 2016 | |||
fb3ac9afba39 | Anders Hafreager | Initialize pointers in SNAP and SRD | Nov 7 2016 | |||
7cd7cda2d4b7 | Anders Hafreager | Initialize pointers in RIGID and SHOCK | Nov 7 2016 | |||
db0524278a69 | Anders Hafreager | Initializing pointers in PERI, QEQ and REPLICA | Nov 7 2016 | |||
1ff75eaba2bf | Anders Hafreager | Initialized pointers in MISC and MOLECULE | Nov 7 2016 | |||
30dede867af9 | Anders Hafreager | Initialize pointers in MANYBODY and MC | Nov 7 2016 | |||
a5c6104d6403 | Anders Hafreager | Initialize pointers in KSPACE | Nov 7 2016 | |||
c5869bdee209 | Anders Hafreager | Initialize pointers in GRANULAR | Nov 7 2016 | |||
e7a2c6b5d1f3 | Anders Hafreager | Initialize pointers in CORESHELL | Nov 7 2016 | |||
06959a9c597c | Anders Hafreager | Initialized pointers in BODY | Nov 7 2016 | |||
cd65d44d9507 | Anders Hafreager | Initialize pointers in ASPHERE | Nov 7 2016 | |||
45f2e86dd63e | Anders Hafreager | NULLed ptrs in files | Nov 7 2016 | |||
f8226e8ae5c8 | Anders Hafreager | NULL ptrs in dump_custom and dump_image | Nov 7 2016 | |||
b221b15d24ec | Anders Hafreager | NULLing ptrs in comm_brick and dump*.cpp | Nov 7 2016 | |||
f0131393e00a | sjplimp/GitHub | Merge pull request #248 from akohlmey/collected-small-fixes | Nov 4 2016 | |||
32e0a5834319 | sjplimp/GitHub | Merge pull request #247 from akohlmey/bounds-error-with-code-line | Nov 4 2016 | |||
60908eeab424 | sjplimp/GitHub | Merge pull request #246 from akohlmey/manybody-short-neighbor-list | Nov 4 2016 | |||
8214555b2977 | sjplimp/GitHub | Merge pull request #244 from ketankhare/patch-2 | Nov 4 2016 | |||
f48b71f46ba6 | Steve Plimpton | added examples/threebody, fix reaxc/speceies/kk | Nov 4 2016 | |||
7d23a0737ef5 | Axel Kohlmeyer | add thorough checking for valid arguments to -partition or -p | Nov 4 2016 | |||
02510ec3217c | Axel Kohlmeyer | add temporary force accumulation to local variables for vashishta styles | Nov 3 2016 | |||
33140e500493 | Axel Kohlmeyer | accumulate forces in temporary local variables for tersoff | Nov 3 2016 | |||
639fb6f444a0 | Axel Kohlmeyer | use local variables for more efficient force accumulation | Nov 2 2016 | |||
b156771721ee | Axel Kohlmeyer | build short neighbor list for sw on based on ij parameters only | Nov 2 2016 | |||
5d787f7f16c9 | Axel Kohlmeyer | avoid tiny memory leak, when the restart command is specified multiple times | Nov 2 2016 | |||
c8f4b55588ac | Axel Kohlmeyer | avoid uninitialized data for using ewald/disp with lj only | Nov 1 2016 | |||
e13e4031cfd4 | Axel Kohlmeyer | avoid memory leak in pppm/disp/omp | Nov 1 2016 | |||
782a3280807e | Axel Kohlmeyer | avoid memory leaks when using kspace solvers for lennard-jones | Nov 1 2016 | |||
e81ae21dbd3a | Axel Kohlmeyer | do not access uninitialized data for ewald/disp and pppm/disp | Nov 1 2016 | |||
c4b86a25a71a | Axel Kohlmeyer | Merge branch 'master' into manybody-short-neighbor-list | Oct 28 2016 | |||
218e121b41d7 | Axel Kohlmeyer | Merge branch 'master' into bounds-error-with-code-line | Oct 28 2016 | |||
4216be49f3ce | Axel Kohlmeyer | Merge branch 'master' into collected-small-fixes | Oct 28 2016 | |||
d9891abdf4d5 | Steve Plimpton | new library functions | Oct 27 2016 | |||
f9a9e27f5a9a | Axel Kohlmeyer | add error location propagation to atom->set_mass() and atom->check_mass() | Oct 26 2016 | |||
35753b8f089e | Axel Kohlmeyer | add error location propagation to force->bounds() and force->boundsbig() | Oct 26 2016 | |||
f028a9a9678d | Axel Kohlmeyer | region cylinder is compatible with open_faces[2], so do not disallow it. | Oct 26 2016 | |||
ef9f7c818e1a | Axel Kohlmeyer | fix off-by-one bug in buffer re-allocator | Oct 26 2016 | |||
8e61bed2d855 | Axel Kohlmeyer | add USER-OMP variant of manybody short neighbor list | Oct 26 2016 | |||
3267b345904e | Axel Kohlmeyer | simplify short neighbor list implementation. remove unneeded class member | Oct 26 2016 | |||
0a417b4016f3 | Axel Kohlmeyer | add short neighbor list support to pair style tersoff | Oct 26 2016 | |||
399c0af150e3 | Axel Kohlmeyer | consistent short neighbor list for vashishta and vashishta/table | Oct 26 2016 | |||
e8b3f79690d5 | Axel Kohlmeyer | fully tested multi-element compatible short neighbor list for Stillinger-Weber | Oct 26 2016 | |||
7f3f5e8c380b | ketankhare/GitHub | Clean whitespace | Oct 25 2016 | |||
f350500e69cf | ketankhare/GitHub | Enable write_data | Oct 25 2016 | |||
d7c77a419d1f | ketankhare/GitHub | Enable write_data for dihedral_fourier | Oct 25 2016 | |||
efaa8feab591 | sjplimp/GitHub | Merge pull request #239 from akohlmey/static-analysis-fixes | Oct 25 2016 | |||
ba6d1528bb17 | Axel Kohlmeyer | Merge branch 'colvars-2016-10-24' of https://github.com/giacomofiorin/lammps… | Oct 24 2016 | |||
182141b85005 | Giacomo Fiorin | Make SMP parallelism for Colvars optional | Oct 24 2016 | |||
512c413b7ead | Axel Kohlmeyer | whitespace cleanup | Oct 24 2016 | |||
7b89e47a38d5 | Axel Kohlmeyer | apply corrections to issues reported by static code analysis | Oct 24 2016 | |||
db36c8bcc31e | Axel Kohlmeyer | stop with error, if molecule command requires special bond auto-generation… | Oct 21 2016 | |||
991034b632c7 | Axel Kohlmeyer | have bond style table exit when bond length is outside table range | Oct 21 2016 | |||
a2e34aab0a8c | Axel Kohlmeyer | make certain, that atom->maxspecial is incremented with extra special space | Oct 21 2016 | |||
9954d5d34668 | Steve Plimpton | forgot pair table change | Oct 19 2016 | |||
3d254780de85 | Steve Plimpton | Merge branch 'master' of github.com:lammps/lammps | Oct 19 2016 | |||
b0cf1ded38ab | sjplimp/GitHub | Merge pull request #229 from akohlmey/small-corrections | Oct 19 2016 | |||
0891ed83a52f | sjplimp/GitHub | Merge pull request #228 from akohlmey/correct-prd-for-bigbig | Oct 19 2016 | |||
ffb8eb36da4b | Axel Kohlmeyer | Revert "recognize any word starting with FP as FPRIME style table" | Oct 19 2016 | |||
1a108572441d | Axel Kohlmeyer | make PRD code compatible with -DLAMMPS_BIGBIG | Oct 19 2016 | |||
263446867664 | Axel Kohlmeyer | dead code removal | Oct 19 2016 | |||
58141e0559cb | Steve Plimpton | text edit | Oct 19 2016 | |||
393337e7cfa2 | sjplimp/GitHub | Merge pull request #226 from akohlmey/pair-gauss-mixing | Oct 19 2016 | |||
e0ed218cc496 | sjplimp/GitHub | Merge pull request #224 from akohlmey/get-vars | Oct 19 2016 |
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