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Commit | Author | Details | Committed | ||||
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1a29048940e9 | sjplimp/GitHub | Merge pull request #531 from ohenrich/user-cgdna | Jun 15 2017 | ||||
0a6b3f87901c | sjplimp/GitHub | Merge pull request #527 from dstelter92/master | Jun 15 2017 | ||||
7227bc415d00 | sjplimp/GitHub | Merge pull request #526 from andeplane/vashishta_gpu | Jun 15 2017 | ||||
a4bc233d8631 | sjplimp/GitHub | Merge pull request #525 from akohlmey/user-tally-refactor | Jun 15 2017 | ||||
5c5b4ffadba9 | sjplimp/GitHub | Merge pull request #522 from akohlmey/tip4p-cleanup-refactor | Jun 15 2017 | ||||
30177c4eaeb0 | sjplimp/GitHub | Merge pull request #521 from pastewka/17_dump_nc | Jun 15 2017 | ||||
178eff237bc3 | sjplimp/GitHub | Merge pull request #520 from stanmoore1/kokkos_update | Jun 15 2017 | ||||
576b7f1d97b7 | sjplimp/GitHub | Merge pull request #519 from Pakketeretet2/USER-MANIFOLD-gaussian-bump | Jun 15 2017 | ||||
86369fec6bab | sjplimp/GitHub | Merge pull request #517 from akohlmey/select-rigid-reinit-option | Jun 15 2017 | ||||
79341ac5d162 | sjplimp/GitHub | Merge pull request #516 from akohlmey/check-rigid-overlap | Jun 15 2017 | ||||
66945294a9a7 | sjplimp/GitHub | Merge pull request #515 from stanmoore1/remove_fences | Jun 15 2017 | ||||
9a7207e34cb4 | sjplimp/GitHub | Merge pull request #511 from akohlmey/add-compute-cnp | Jun 15 2017 | ||||
d41c617d1de0 | sjplimp/GitHub | Merge pull request #509 from akohlmey/add-atomonly-npair-for-omp | Jun 15 2017 | ||||
1ec9e588fff2 | sjplimp/GitHub | Merge pull request #504 from andeplane/hexorder_fix | Jun 15 2017 | ||||
3c7417fb598d | sjplimp/GitHub | Merge pull request #497 from lammps/add-user-reaxc-omp | Jun 15 2017 | ||||
34cfc7bd514b | sjplimp/GitHub | Merge pull request #490 from EmileMaras/NEB-Change | Jun 15 2017 | ||||
c98bb7fa5f2a | Oliver Henrich | Corrected minor bug in utility script | Jun 15 2017 | ||||
77ca68a2b4da | Oliver Henrich | Changed affiliation | Jun 15 2017 | ||||
e7634a44f442 | dstelter92 | updated thermo_modify in example | Jun 14 2017 | ||||
3214d639aa2e | dstelter92 | removed unneeded .gitignore | Jun 14 2017 | ||||
0ad66ecb89dc | dstelter92 | Added compute_scalar to fix_grem for easier output managment, updated example… | Jun 14 2017 | ||||
e139a7fd4549 | Anders Hafreager | Updated docs for vashishta/gpu | Jun 14 2017 | ||||
d7646aeeed78 | Anders Hafreager | Fixed opencl error | Jun 14 2017 | ||||
5f9341813ddf | Anders Hafreager | Removed debug output | Jun 14 2017 | ||||
8441307185f1 | Anders Hafreager | Removed non-general CUDA-dir in makefile | Jun 14 2017 | ||||
720af5c3607f | Anders Hafreager | Added vashishta to OpenCL makefile | Jun 14 2017 | ||||
eeff0b863323 | Anders Hafreager | Added vashishta GPU package for NVidia | Jun 14 2017 | ||||
32b967ed9c28 | Axel Kohlmeyer | add rigid body overlap warnings to change_box and delete_atoms | Jun 13 2017 | ||||
11751521e788 | Axel Kohlmeyer | remove dead code | Jun 13 2017 | ||||
7a05d87f7c47 | Axel Kohlmeyer | update USER-TALLY examples | Jun 13 2017 | ||||
b01143102ddc | Axel Kohlmeyer | refactoring of USER-TALLY computes to handle sparse and hybrid systems | Jun 13 2017 | ||||
e530ba46f410 | Axel Kohlmeyer | cleanup and bugfix for compute heat/flux/tally | Jun 13 2017 | ||||
420db4459656 | Axel Kohlmeyer | print incompatible pair style warnings in USER-TALLY only on MPI rank 0 | Jun 13 2017 | ||||
8f18c284d312 | Axel Kohlmeyer | add crude check to print warning when using compute cnp/atom on multi-type… | Jun 10 2017 | ||||
06915162b069 | Axel Kohlmeyer | whitespace cleanup | Jun 10 2017 | ||||
a849f35dcdd3 | Axel Kohlmeyer | adjust compute cnp/atom to match the documentation. need to skip atoms not in… | Jun 10 2017 | ||||
4c69bbcf5c29 | Axel Kohlmeyer | apply rigid body check to displace_atoms command | Jun 10 2017 | ||||
2f6bbcfbbcba | Axel Kohlmeyer | output detailed multi-thread performance data only with "timer full" | Jun 9 2017 | ||||
2686b7f830f8 | Axel Kohlmeyer | simplify compatibility check for fix reax/c/bonds with pair styles | Jun 9 2017 | ||||
d3a863e7af1c | Axel Kohlmeyer | when identifying molecules/clusters fall back to unfiltered coordinates for… | Jun 9 2017 | ||||
64e8000720ec | Axel Kohlmeyer | expand error message requiring a reax/c derived pair style | Jun 9 2017 | ||||
c160d0cd5eec | Axel Kohlmeyer | fix reax/c/species/omp doesn't is not needed anymore | Jun 9 2017 | ||||
9222278fb5fa | Axel Kohlmeyer | match reax/c pair style variants against prefix and not full name | Jun 9 2017 | ||||
bdf03757e686 | Lars Pastewka | MAINT: Simplified GPL headers. | Jun 8 2017 | ||||
c81bc108f9ae | Lars Pastewka | DOC: Updated dump_modify and dump netcdf documentation. | Jun 8 2017 | ||||
10d2e7c380cf | Lars Pastewka | MAINT: DumpNetCDF and DumpNetCDFMPIIO need access to thermo output. | Jun 8 2017 | ||||
bd83c7c7f944 | Lars Pastewka | MAINT: Updated contact data and fixed typos. | Jun 8 2017 | ||||
d51cee1b821e | Lars Pastewka | MAINT: Turned 'global' options into a 'thermo yes'/'thermo no' option that… | Jun 8 2017 | ||||
be476c9e1db2 | Lars Pastewka | MAINT: Turned 'global' options into a 'thermo yes'/'thermo no' option that… | Jun 8 2017 | ||||
00ce15d043fa | Stan Moore | Remove tpls dir | Jun 8 2017 | ||||
5c1d17d1c031 | Stan Moore | Updating Kokkos lib to v2.03.05 | Jun 8 2017 | ||||
2e728972e21e | Axel Kohlmeyer | make pair styles lj/cut/tip4p/long/omp, lj/long/tip4p/long and… | Jun 7 2017 | ||||
36c8b26fef94 | Lars Pastewka | BUG: DumpNCMPIIO is now called DumpNetCDFMPIIO | Jun 7 2017 | ||||
99ef36f44050 | Lars Pastewka | MAINT: Switched NetCDF from 64BIT_OFFSET to 64BIT_DATA which can handle frames… | Jun 7 2017 | ||||
18dee3f78ed2 | Stefan Paquay | Added Gaussian bump. Updated e-mail address. | Jun 6 2017 | ||||
06c8e95774cc | Emile Maras | corrected the fix_neb documentation | Jun 6 2017 | ||||
46c5cbae8f3a | Axel Kohlmeyer | update rigid fix documentation for added `reinit` keyword | Jun 6 2017 | ||||
deff6c666eaf | Axel Kohlmeyer | add flag "reinit" with args "yes" / "no" to fixes rigid & rigid/small | Jun 5 2017 | ||||
3a018363254a | Axel Kohlmeyer | simplify code for rigid body overlap checks | Jun 5 2017 | ||||
0034d2db35b1 | Axel Kohlmeyer | apply the rigid body checks to some more example codes | Jun 5 2017 | ||||
ed50bd225494 | Stan Moore | Removing unnecessary fences | Jun 5 2017 | ||||
90ca0852c798 | Axel Kohlmeyer | use "body" list via Fix::extract() to correctly identify atoms in bodies | Jun 5 2017 | ||||
968de8548c1a | Axel Kohlmeyer | apply test for overlap with rigid bodies to set and velocity command | Jun 5 2017 | ||||
95d6f05a764e | Axel Kohlmeyer | add 3 APIs to Modify for checking if atoms overlap with any rigid fixes | Jun 5 2017 | ||||
e03cc994673e | Emile Maras | made the command options more lammps standard style | Jun 2 2017 | ||||
302599640791 | Axel Kohlmeyer | Merge branch 'master' into add-user-reaxc-omp | May 31 2017 | ||||
d2b65590392e | Stan Moore | Fixing issue in fix_qeq_reax | May 31 2017 | ||||
2b3c124e61d7 | Axel Kohlmeyer | add example input for compute cnp/atom | May 31 2017 | ||||
85e917ae5200 | Axel Kohlmeyer | integrate compute cnp/atom contributed by Paulo Branicio (USC) | May 31 2017 | ||||
75b567a45762 | Axel Kohlmeyer | add "atomonly" optimized neighbor list build styles to USER-OMP | May 30 2017 | ||||
286d4f2743f8 | sjplimp/GitHub | Merge pull request #506 from lammps/snap | May 30 2017 | ||||
952b18fc0284 | sjplimp/GitHub | Merge pull request #494 from rbberger/small_updates | May 30 2017 | ||||
816fa934292c | sjplimp/GitHub | Merge pull request #499 from akohlmey/add-fix-compute-style-bugfix | May 30 2017 | ||||
f4f975edd608 | sjplimp/GitHub | Merge pull request #495 from akohlmey/doc-fixes | May 30 2017 | ||||
cff4e4a83744 | sjplimp/GitHub | Merge pull request #468 from andeplane/gcmc_fix_nlocal | May 30 2017 | ||||
32db4660bd37 | sjplimp/GitHub | Merge pull request #460 from andeplane/gcmc_fix | May 30 2017 | ||||
22fdb1fc1407 | Steve Plimpton | SNAP changes by Aidan | May 30 2017 | ||||
412cb8f089bb | Axel Kohlmeyer | avoid hang in fix reax/c/species when multiple atoms have the exact same x… | May 30 2017 | ||||
092806ad4fe1 | Axel Kohlmeyer | no need for special whitespace handling in library interface | May 30 2017 | ||||
4ae314731d99 | Axel Kohlmeyer | must not use strtok() in library function as it is not re-entrant and may be… | May 30 2017 | ||||
4b8d2e829c24 | Axel Kohlmeyer | triclinic member variable is referenced in destructor and thus must be… | May 30 2017 | ||||
d93938f7e17f | Axel Kohlmeyer | displace_atom rotate needs to operate on unwrapped coordinates with image flags… | May 29 2017 | ||||
c904cfb8bc5f | Emile Maras | removed a bug in fix_neb.cpp which prevented the freeend to work properly, plus… | May 29 2017 | ||||
32c87f313180 | Emile Maras | removed a bug in fix_neb.cpp which prevented the freeend to work properly, plus… | May 29 2017 | ||||
ba0ddea5e1ff | Anders Hafreager | Using correct ndegree instead of nnn | May 29 2017 | ||||
c0339120d2a5 | Axel Kohlmeyer | add missing neighbor list class definitions to USER-OMP | May 27 2017 | ||||
5a23d2d1da75 | Axel Kohlmeyer | fix bug in computing mixed EAM potentials introduced by TI modifications | May 27 2017 | ||||
de446ace2fec | Axel Kohlmeyer | Merge branch 'user-manifold-doc-fix' of https://github.com/Pakketeretet2/lammps… | May 27 2017 | ||||
2055110e05d0 | Stefan Paquay | Fixed typo in dox. | May 26 2017 | ||||
5b1e582f0377 | Axel Kohlmeyer | prevent segfault when defining pair_style comb3 without arguments | May 26 2017 | ||||
f1ec6dc41aa4 | Axel Kohlmeyer | dead code removal and reformatting | May 26 2017 | ||||
c3f6e27bfe2e | Axel Kohlmeyer | augment documentation for newly added multi-threaded reax/c styles | May 25 2017 | ||||
0a2fe705114c | Axel Kohlmeyer | remove redundant code from fix qeq/reax and qeq/reax/omp | May 25 2017 | ||||
53e7fee5b778 | Axel Kohlmeyer | Merge branch 'doc-fixes' of github.com:akohlmey/lammps into doc-fixes | May 25 2017 | ||||
5291f2ed6e8d | Axel Kohlmeyer | fix bug in fix shear/history reported by kevin hanley. see #500 | May 25 2017 | ||||
99a68e487f07 | Axel Kohlmeyer | fix suffix style handling bug for adding fixes and computes | May 25 2017 | ||||
271431ab1834 | Axel Kohlmeyer | clean up code so it can be compiled with and without OpenMP enabled regardless… | May 24 2017 | ||||
88d4150d2bf8 | Axel Kohlmeyer | remove trailing whitespace | May 24 2017 | ||||
0e3cfbc007c8 | Axel Kohlmeyer | remove trailing whitespace | May 24 2017 | ||||
5345ad2da7bd | Axel Kohlmeyer | merge in the remainder of the USER-REAXC-OMP code. still a lot of work to do. | May 24 2017 |
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