95d8492853
the original fix qeq went away over 7 years ago, we don't need to purge it
2017-09-11 21:59:22 -04:00
b3547a9eca
add infrastructure for enabling fixes to contribute to the virial by aidan
2017-09-11 11:09:59 -04:00
bf9f084d72
update rigid fix styles in USER-OMP for changes in RIGID package
2017-09-08 14:09:44 -04:00
2f6be88c4a
Merge remote-tracking branch 'origin/master' into exaalt
2017-09-08 07:04:12 -06:00
7b1542a0ba
merging stable and exaalt branches into exaaltstable
2017-09-07 16:31:50 -06:00
08bdc4e422
minor cleanup
2017-09-07 12:01:19 -04:00
eb0e64b2f3
must forward modify_param() processing to FixRigid base class
2017-09-07 12:00:33 -04:00
3a5d8362ff
have only one common MPI makefile for KOKKOS with CUDA
2017-09-06 14:16:17 -04:00
5089b263b2
make kokkos_cuda_mpi compatible with both MPICH and OpenMPI
2017-09-06 14:15:27 -04:00
de8297ea19
recover ability to compile USER-INTEL without OpenMP enabled
2017-09-06 12:02:14 -04:00
c80203cb01
Merge pull request #641 from lammps/doc-tweak
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small update to docs for new commands
2017-09-06 08:52:51 -06:00
4161868bcf
Merge pull request #640 from ohenrich/user-cgdna
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USER-CGDNA - sequence-dependent stacking and h-bonding strength
2017-09-06 08:52:05 -06:00
9ca39c89a6
Merge pull request #639 from rbberger/python_interface_improvements
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Python interface improvements
2017-09-06 08:51:27 -06:00
99791ce01c
Merge pull request #632 from timattox/USER-DPD_kokkos_merge
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Add Kokkos version of the USER-DPD package
2017-09-06 08:50:43 -06:00
0248a7b98e
remove duplicate listing of deleted USER-DPD files from Purge.list
2017-09-06 09:24:05 -05:00
fd0fae4847
Langevin thermostat applied only at post_force in rigid-body fixes
2017-09-05 23:40:14 -03:00
cccd6c441c
Conditional late computation added to rigid_nh and rigid_nh_small
2017-09-05 23:27:26 -03:00
4c5d901e2b
fix stupid typo (too much compiling of fortran codes...)
2017-09-05 16:45:03 -04:00
c8f92c1a61
add a couple deleted files from USER-DPD to Purge.list
2017-09-05 16:42:58 -04:00
dec1d7b2dc
re-indent so that gcc no longer complains about inconsistent indentation
2017-09-05 16:41:19 -04:00
b170606052
Merge pull request #620 from amilumas/master
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Temper_NPT
2017-09-05 10:08:55 -06:00
65b295e826
Merge pull request #638 from jdevemy/master
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Mods for extra/special/per/atom and add toluene
2017-09-05 10:05:49 -06:00
12fe614ddf
Added sequence-dependent stacking and base-pairing strength
2017-09-05 10:48:38 +01:00
6b2d321d18
Add missing globals in library interface
2017-09-04 19:57:02 -04:00
3d614bbc87
Bug fix in multiple fix rigid check
2017-09-01 12:23:48 -03:00
2b9646097c
Merge branch 'master' of github.com:lammps/lammps
2017-09-01 09:16:11 -06:00
f58088ae61
patch 1Sep17
2017-09-01 09:15:37 -06:00
6e945f72f4
Keyword 'bodyforces' added to fix_modify command
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- Applies to classes FixRigid, FixRigidSmall, and FixPOEMS
2017-09-01 00:16:54 -03:00
251bc882cf
put back modify_params() API that was removed in error
2017-08-31 16:25:16 -04:00
f56a345ae9
implement "earlyflag" to select when to compute body torques/forces
2017-08-31 16:15:39 -04:00
76cc545d2a
convert early fix ordering error to warning
2017-08-31 16:14:45 -04:00
397bc225b2
add temper/npt to src/USER-MISC/README
2017-08-31 14:56:43 -04:00
d9d9ba8244
update .gitignore
2017-08-31 14:52:56 -04:00
eba4be18c2
adapt formatting and naming conventions to fully match LAMMPS style. allow rigid and accelerated integrators.
2017-08-31 14:48:30 -04:00
d95a5f219e
Remove all thread fences except one in verlet_kokkos
2017-08-31 10:38:36 -06:00
a5b65c1af4
Mods for extra/special/per/atom and add toluene
2017-08-31 15:03:04 +02:00
3e6cdd1400
USER-DPD: finish renaming #ifdef DEBUG_PAIR_CT to DEBUG_SSA_PAIR_CT
2017-08-30 14:58:38 -05:00
dc7f1281b8
USER-DPD: Kokkos version of Const Temperature DPD isn't implemented yet
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The Constant Energy DPD (DPDE) was our primary usage case, so only stubs
for the Constant Temperature case were included in Kokkos code so far.
The non-Kokkos version works fine for Constant Temperature DPD.
2017-08-30 11:01:17 -05:00
2dd202cc76
USER-DPD: remove some out-of-date FIXME comments in fix_shardlow_kokkos.cpp
2017-08-30 10:34:09 -05:00
f2d8c37f27
Rename SSA specific debug #ifdef to DEBUG_SSA_PAIR_CT
2017-08-30 10:24:29 -05:00
a4a45f1d9c
Remove unnecessary check in npair_kokkos
2017-08-29 17:25:13 -06:00
736e063971
Merge branch 'master' ( 21893539cb Aug 25) into USER-DPD_kokkos_merge
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Resolved conflicts in src/KOKKOS/npair_kokkos.cpp
2017-08-28 14:46:50 -05:00
d0efd3a422
Add files via upload
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Updated command to temper/npt instead of temper_npt
2017-08-28 14:48:00 -04:00
eed4815953
Non-rigid fixes with post-force() not allowed after fix poems
2017-08-27 20:03:28 -03:00
fa5ec0bae7
Fixes with post-force() not allowed after fix rigid or rigid/small
2017-08-27 19:22:37 -03:00
7572dc63db
Computation of forces/torques on rigid bodies moved to post_force
2017-08-26 18:24:47 -03:00
21893539cb
Merge pull request #633 from lammps/doc-user-meso
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tweak an eq in USER-MESO, also allow neigh to be built w/out styles
2017-08-25 17:41:00 -06:00
dd101db79c
Merge pull request #582 from stanmoore1/kk_changes
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Fixing execution space issues in KOKKOS package
2017-08-25 17:06:26 -06:00
81ba181349
tweak an eq in USER-MESO, also allow neigh to be built w/out styles
2017-08-25 17:04:36 -06:00
01dd0e173e
Merge branch 'master' into USER-DPD_kokkos_merge
2017-08-25 16:02:27 -06:00
