lammps/srcmaster
lammps/src
master
History Graph
History Graph
Commit | Author | Details | Committed | |||
---|---|---|---|---|---|---|
374d619769c2 | Axel Kohlmeyer | add gromos bond style | Oct 16 2017 | |||
3e89b270fdf8 | Giacomo Fiorin | Update Colvars to version 2017-10-11 | Oct 13 2017 | |||
3df9caf43533 | Axel Kohlmeyer | drop const qualifier to allow bracketing of lookup index | Oct 13 2017 | |||
fa2e5ac2d902 | Axel Kohlmeyer | handle lookup exceptions consistently across energy and energy+force lookup in… | Oct 13 2017 | |||
b7c749260885 | Axel Kohlmeyer | handle invalid lookup for bond/angle tabulation | Oct 13 2017 | |||
cee94da85e16 | Axel Kohlmeyer | bugfix. avoiding operating on uninitialize data. closes #690 | Oct 13 2017 | |||
93c9a9274319 | Steve Plimpton/GitHub | Merge pull request #684 from irisTa56/bugfix-in-domain.cpp | Oct 9 2017 | |||
14dc1c698c60 | Steve Plimpton/GitHub | Merge pull request #683 from wmbrownIntel/pppm_intel_fix | Oct 9 2017 | |||
a1f5693fe08e | Steve Plimpton/GitHub | Merge pull request #681 from lammps/dump-modify | Oct 9 2017 | |||
534b7adde4b3 | irisTa56 | Bugfix for checking image flags | Oct 9 2017 | |||
02646100e91f | Axel Kohlmeyer | correct handling of "at" keyword for netcdf dumps as suggested by @pastewka in… | Oct 9 2017 | |||
7e58f084d226 | Michael Brown | Fixing bug in pppm/intel for AVX-512 with single precision and ik diff. This… | Oct 8 2017 | |||
88a33edb5022 | Steve Plimpton/GitHub | Merge pull request #680 from lammps/map-yes | Oct 7 2017 | |||
58e1969de241 | Axel Kohlmeyer | rename misleading "CPU time" into "Time spent" | Oct 6 2017 | |||
e91e505fb36e | Steve Plimpton | remove dependence of dump modify 'at' and 'append' | Oct 6 2017 | |||
f7cbdcf99584 | Steve Plimpton/GitHub | Merge pull request #673 from pastewka/17_dump_nc2 | Oct 6 2017 | |||
dc0e20947ee7 | Lars Pastewka | MAINT: Return error when 'at' keyword is used without 'append yes'. | Oct 6 2017 | |||
05847a0e8713 | Axel Kohlmeyer/GitHub | Merge branch 'master' into user-intel-update | Oct 6 2017 | |||
15853a0e38dc | Steve Plimpton/GitHub | Merge pull request #676 from stanmoore1/kokkos_reverse_comm | Oct 6 2017 | |||
a9b7ff1154d3 | Steve Plimpton/GitHub | Merge pull request #679 from stanmoore1/kk_reax_comm | Oct 6 2017 | |||
7a90eef527ed | Steve Plimpton/GitHub | Merge pull request #668 from ovilab/modify_deallocation_fix | Oct 6 2017 | |||
5d0626e50e30 | Steve Plimpton/GitHub | Merge pull request #665 from akohlmey/collected-small-fixes | Oct 6 2017 | |||
4b7ca0383aac | Steve Plimpton/GitHub | Merge pull request #664 from timattox/kokkos_atom2bin | Oct 6 2017 | |||
214c0cfb2b7e | Steve Plimpton | add atom_modify map yes, also timers to create_atoms and replicate | Oct 6 2017 | |||
e0efdd50fab3 | Stan Moore | Switch to classic comm if ghost_velocity. The check_forward and check_reverse… | Oct 5 2017 | |||
44d2e8ff74d5 | Stan Moore | Add pre_reverse to verlet_kokkos and comment out timer | Oct 5 2017 | |||
6bf2c60c07ed | Stan Moore | Fix issues in Kokkos comm | Oct 5 2017 | |||
eecd2fbaee77 | Stan Moore | Remove hardcoded value in fix_qeq_reax | Oct 5 2017 | |||
2b0bfcb10f90 | Stan Moore | Fix memory leak in pair_reaxc_kokkos | Oct 5 2017 | |||
3653f4012013 | Stan Moore | Reduce unnecessary communication in fix_qeq_reax | Oct 4 2017 | |||
bda0ee3aa1eb | Stan Moore | Destroy unneeded fix in pair_reaxc_kokkos | Oct 4 2017 | |||
c522b1b7a974 | Axel Kohlmeyer | add call to fftw_cleanup() before exiting to avoid bogus leak reports when… | Oct 4 2017 | |||
ca032f21fbfa | Stan Moore | Add Kokkos threaded reverse comm option | Oct 3 2017 | |||
9dc42fd4db71 | Michael Brown | intel_simd.h is currently also needed by dihedral/charmm, not just sw. | Oct 3 2017 | |||
5e8926963126 | Michael Brown | Minor adjustments to intel makefiles and documentation based on the reversed… | Oct 3 2017 | |||
d2aa05cb3661 | Axel Kohlmeyer | update README in USER-INTEL for recent LRT logic reversal | Oct 3 2017 | |||
2a24cbfe0c2f | Axel Kohlmeyer | reverse logic for using MKL pRNG: this way, make serial and make mpi will… | Oct 3 2017 | |||
8d384b9149c7 | Axel Kohlmeyer | whitespace cleanup | Oct 2 2017 | |||
529eeb603923 | Stan Moore | Reduce GPU data transfer | Oct 2 2017 | |||
cf24dd026520 | Michael Brown | Adding pair style dpd/intel and dihedral style fourier/intel Adding raw… | Oct 2 2017 | |||
fbe42cda2d24 | Lars Pastewka | MAINT: Only set append flag when not in multifile mode. | Oct 1 2017 | |||
56d21bfb057b | Lars Pastewka | MAINT: Removed obsolete prmtop writer. | Oct 1 2017 | |||
100231bba8f1 | Lars Pastewka | ENH: Enable multi file writes. | Oct 1 2017 | |||
84378f8ae27f | Lars Pastewka | MAINT: Renamed _put_var1_x to _put_var1_bigint | Oct 1 2017 | |||
6e342d2e45dc | Lars Pastewka | MAINT: bigint (int64) maps onto either long or long long, depending on platform. | Oct 1 2017 | |||
a86572f4fcb4 | Stan Moore | Reduce memory churn in Kokkos package | Sep 30 2017 | |||
9f2740b7f18f | Stan Moore | Partially revert 01d0a5c, avoid atomics, safe because of the while loop. Worst… | Sep 29 2017 | |||
d7aac2fed53c | Stan Moore | Add sync/modify to nbin_kokkos | Sep 29 2017 | |||
d898afaafb7a | Axel Kohlmeyer | use <> for system includes not "" | Sep 29 2017 | |||
23e283f13551 | Anders Hafreager | Fixed proper deletion of fixes if fix is NULL | Sep 27 2017 | |||
53e4ee4f2dc9 | Axel Kohlmeyer | need to re-init timers after initial setup | Sep 26 2017 | |||
b60cff7e7773 | Axel Kohlmeyer | USER-OMP package depends on USER-DRUDE | Sep 26 2017 | |||
38530415c8f0 | Axel Kohlmeyer | -ltbbmalloc is required | Sep 26 2017 | |||
0573aaa6da3a | Axel Kohlmeyer | update src/.gitignore for LATTE package | Sep 26 2017 | |||
836a6d292c10 | Axel Kohlmeyer | whitespace fixes, silence compiler warning about too few format specifiers | Sep 25 2017 | |||
32e0de7a67a1 | Tim Mattox | first pass at implementing atom2bin for KOKKOS neighbor lists | Sep 25 2017 | |||
789812ec3dce | Tim Mattox | KOKKOS: minor typo fix | Sep 25 2017 | |||
78a486c0fdfe | Julien Devemy | Authorize hybrid/overlay for fix srp | Sep 25 2017 | |||
f2c1172741b5 | Steve Plimpton | patch 22Sep17 | Sep 22 2017 | |||
3ed39ca844ba | Stan Moore | Make Kokkos comm give warning and switch to classic comm instead of erroring out | Sep 22 2017 | |||
ee487ef4aa4f | Steve Plimpton/GitHub | Merge pull request #652 from junghans/latte | Sep 22 2017 | |||
a8ae8866676e | Steve Plimpton | update fix latte examples and virial | Sep 21 2017 | |||
ad25a9529758 | Axel Kohlmeyer | whitespace cleanup | Sep 20 2017 | |||
dd49d54889a2 | Steve Plimpton | new SNAP potentials and examples | Sep 20 2017 | |||
fbaa7ab8fa55 | Steve Plimpton/GitHub | Merge pull request #655 from akohlmey/fixes-for-patch | Sep 20 2017 | |||
2e9803efb31d | Steve Plimpton/GitHub | Merge pull request #645 from akohlmey/kokkos-makefile-updates | Sep 20 2017 | |||
ac897ea6457c | Steve Plimpton | LATTE package doc update and some small code changes | Sep 20 2017 | |||
19f1f3a3e063 | Axel Kohlmeyer | correct USER-INTEL installer script for verlet_lrt_intel files | Sep 19 2017 | |||
cdb6ec7419d0 | Axel Kohlmeyer | reverse the pre-processor logic of the LRT mode define | Sep 19 2017 | |||
aad8cd10ffa2 | Axel Kohlmeyer | allow fix viscous to be used with dynamic groups | Sep 19 2017 | |||
1ac90815f342 | Axel Kohlmeyer | fix external only needs to collect virial in case it is requested | Sep 18 2017 | |||
5f1842829e48 | Axel Kohlmeyer | activate virial contribution in `fix lb/rigid/pc/sphere` by default and protect… | Sep 18 2017 | |||
66130f555700 | Axel Kohlmeyer | whether virial contributions from fixes are included depend on thermo_virial… | Sep 18 2017 | |||
388eab5eebe5 | Axel Kohlmeyer | correctly initialize `thermo_virial` in fix poems and protect access to… | Sep 18 2017 | |||
a500048c9c4a | Axel Kohlmeyer | remove bogus version of temper/npt command | Sep 18 2017 | |||
b4ecad7fbf5b | Axel Kohlmeyer | remove another couple of purge items from long ago | Sep 18 2017 | |||
b5894e2190ca | Axel Kohlmeyer | automatically call 'make purge' before calling 'make package-update' or 'make… | Sep 18 2017 | |||
6f1935ea4058 | Axel Kohlmeyer | correct embarrassing typo | Sep 16 2017 | |||
cc2a53a8daef | Christoph Junghans | Merge branch 'exaalt' of gitlab.com:exaalt/lammps into latte | Sep 16 2017 | |||
d614d56c34c4 | Christian Negre | Merge branch 'exaalt' of gitlab.com:exaalt/lammps into exaalt | Sep 16 2017 | |||
39daf3c6f68f | Christian Negre | added fix_latte.txt | Sep 16 2017 | |||
17aeccf19f3f | Christoph Junghans | Merge remote-tracking branch 'origin/master' into latte | Sep 16 2017 | |||
d101fe3e79fd | Steve Plimpton/GitHub | Merge pull request #649 from akohlmey/fix-virial-aidan | Sep 15 2017 | |||
99e5dc710461 | Axel Kohlmeyer | add support for fix_modify virial yes to fix smd | Sep 15 2017 | |||
2cd7cbd96415 | Axel Kohlmeyer | correct cut-n-paste error, add docs | Sep 15 2017 | |||
8776b8103337 | Axel Kohlmeyer | add virial support to fix addforce | Sep 15 2017 | |||
da7776f818b8 | Julien Devemy | Bugfix for the limit keyword | Sep 14 2017 | |||
e196a2b9e54a | Axel Kohlmeyer | import changes to various fixes by aidan to include virial contributions | Sep 12 2017 | |||
cb19ef547e0d | Axel Kohlmeyer | update src/.gitignore | Sep 12 2017 | |||
95d849285345 | Axel Kohlmeyer | the original fix qeq went away over 7 years ago, we don't need to purge it | Sep 12 2017 | |||
b3547a9eca79 | Axel Kohlmeyer | add infrastructure for enabling fixes to contribute to the virial by aidan | Sep 11 2017 | |||
2f6be88c4a4b | Christoph Junghans | Merge remote-tracking branch 'origin/master' into exaalt | Sep 8 2017 | |||
7b1542a0ba2b | Richard Zamora | merging stable and exaalt branches into exaaltstable | Sep 8 2017 | |||
3a5d8362ffdc | Axel Kohlmeyer | have only one common MPI makefile for KOKKOS with CUDA | Sep 6 2017 | |||
5089b263b23a | Axel Kohlmeyer | make kokkos_cuda_mpi compatible with both MPICH and OpenMPI | Sep 6 2017 | |||
de8297ea194b | Axel Kohlmeyer | recover ability to compile USER-INTEL without OpenMP enabled | Sep 6 2017 | |||
c80203cb0115 | Steve Plimpton/GitHub | Merge pull request #641 from lammps/doc-tweak | Sep 6 2017 | |||
4161868bcf69 | Steve Plimpton/GitHub | Merge pull request #640 from ohenrich/user-cgdna | Sep 6 2017 | |||
9ca39c89a6a3 | Steve Plimpton/GitHub | Merge pull request #639 from rbberger/python_interface_improvements | Sep 6 2017 | |||
99791ce01c09 | Steve Plimpton/GitHub | Merge pull request #632 from timattox/USER-DPD_kokkos_merge | Sep 6 2017 |
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