59d100ab57
final prep for 22Nov patch
2016-11-22 09:23:02 -07:00
ff0441ac16
Merge pull request #286 from akohlmey/small-fixes-and-updates
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Collected small fixes and updates
2016-11-22 08:49:46 -07:00
41907d3110
Merge pull request #285 from akohlmey/fix-ipi-update
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update for fix ipi from michele ceriotti
2016-11-22 08:48:27 -07:00
b95f255af4
small changes to temper/grem commands
2016-11-22 08:47:44 -07:00
d7b542101a
Merge pull request #283 from akohlmey/grem-feature
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gREM generalized replica exchange feature for USER-MISC
2016-11-22 08:15:35 -07:00
0ffa50f8e8
tweaked author syntax
2016-11-22 08:15:13 -07:00
7893215964
small comment/whitespace tweak
2016-11-21 12:46:43 -05:00
3dff9f2018
removed extra file
2016-11-21 12:05:30 -05:00
dab232c542
modified temper_grem name to fit conventions, re-ran example to match
2016-11-21 12:02:17 -05:00
87a5a35bad
A tiny bugfix for the reset flag, and a brief explanation of the changes
2016-11-20 00:44:23 +01:00
e175a18bdb
be more thorough in initializing optional data in pair style dpd/fdt/energy
2016-11-18 16:18:47 -05:00
a5bde82e37
update .gitignore for recent addition
2016-11-18 15:38:11 -05:00
176cde8ed3
minor cleanups
2016-11-18 15:36:38 -05:00
2862c20815
Merge branch 'master' into grem-feature
2016-11-18 14:51:46 -05:00
c78914e7b3
update for fix ipi from michele ceriotti
2016-11-18 09:21:50 -05:00
81f68e06fd
Merge branch 'master' into doc-updates
2016-11-17 20:44:07 -05:00
4b51719e67
new 17Nov16 patch and stable
2016-11-17 16:51:35 -07:00
25d7be5f3d
compute pressure doc change
2016-11-17 16:11:30 -07:00
74c0e4dd5c
Merge pull request #278 from akohlmey/pair-agni
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Implementation of the AGNI manybody potential
2016-11-17 09:04:31 -07:00
073e8a0524
Merge pull request #276 from akohlmey/doc-updates
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Small bugfixes and updates
2016-11-17 09:02:27 -07:00
5320bbf585
Merge pull request #275 from andeplane/IP_VORONOI
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Initializing pointers in VORONOI
2016-11-17 09:01:46 -07:00
4448819824
Merge pull request #274 from andeplane/IP_POEMS
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Initialize pointers in POEMS
2016-11-17 09:01:37 -07:00
300ac30332
Merge pull request #273 from akohlmey/auto-memalign
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turn on -DLAMMPS_MEMALIGN=64 automatically when USER-INTEL is installed
2016-11-17 09:01:27 -07:00
2535e44991
Merge pull request #271 from akohlmey/tersoff-modc
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pair style tersoff/mod/c
2016-11-17 09:00:52 -07:00
cdae794383
Merge pull request #242 from andeplane/vashishta_kokkos
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Added KOKKOS vashishta
2016-11-17 09:00:03 -07:00
8756a1017d
Kokkos updates by Stan
2016-11-17 08:58:22 -07:00
5ac2d9532e
Re-run example with debug off
2016-11-17 09:43:44 -05:00
19ac9d2959
turned off dev mode by default in temper_grem
2016-11-17 09:31:07 -05:00
07e46b797a
added internal tempering in grem with example
2016-11-16 20:27:14 -05:00
82364d10e3
Merge branch 'grem-feature' of https://github.com/dstelter92/lammps into grem-feature
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Resolved merge conflicts and adapted logic to most recent changes in feature branch
Closes #46
2016-11-16 16:11:53 -05:00
22d93fe8fb
add restrict to CCFLAGS for makefiles intended for intel compilers
2016-11-16 14:31:10 -05:00
683f514fac
simplify multi-replica run by passing per-replica parameters as variables on the command line
2016-11-16 14:22:20 -05:00
f617993944
need to apply fix_modify already in fix grem constructor
2016-11-16 13:52:27 -05:00
705f66aaee
remove superfluous code
2016-11-16 13:24:41 -05:00
e57ae1ce3f
compute scaled kinetic energy tensor without destroying the original data
2016-11-16 12:45:13 -05:00
950442b8b1
added check for nvt vs npt, enabled nvt simulation with fix_grem
2016-11-15 21:53:28 -05:00
fdf5d68f9f
allow to extract properties in NH integrator only when they are active
2016-11-14 09:27:33 -05:00
0c25f3b1d6
whitespace cleanup
2016-11-13 23:20:09 -05:00
14c7cf4197
retrieve target temperature and pressure from fix npt. add sanity checks.
2016-11-13 23:18:59 -05:00
09544d0698
bugfix for compute pressure/grem: must make a copy of argument strings
2016-11-13 19:19:52 -05:00
b5130a3b35
avoid NaN for variance from average output
2016-11-13 18:46:55 -05:00
20daf82463
initial import of adapted gREM code by David Stelter and Edyta Malolepsza
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The following changes were made:
- the modifications to compute pressure were transferred to a derived class compute pressure/grem
- fix scaleforce was renamed to fix grem
- identifying the grem fix was simplified as fix grem passes an additional argument to compute pressure/grem
- dead code was removed in both files
- checking of arguments was tightened
2016-11-13 18:44:10 -05:00
03b3834fe3
add documentation for pair style agni
2016-11-12 09:07:42 -05:00
d0124eac95
optimized data access and using approximate exponential for USER-OMP version
2016-11-12 08:36:27 -05:00
5685131fe2
add USER-OMP version of pair style agni
2016-11-11 19:08:01 -05:00
22fc92f9d8
use special ev_tally() function suitable for this kind of force compute
2016-11-11 18:32:55 -05:00
9cc0c8badd
error exit when requested element is not in potential file
2016-11-11 18:10:57 -05:00
9b0987d8c4
first complete implementation of AGNI pair style
2016-11-11 17:32:47 -05:00
e453adaf81
implemented parser for 1 element potential files
2016-11-11 15:53:37 -05:00
fdcabd7d1d
fix addtorque is compatible with dynamic groups
2016-11-11 09:01:18 -05:00
