036647c102
correct sign of virial tally in fix smd. issue reported by Dinesh SD on lammps-users
2018-06-19 16:19:37 -04:00
d4861e71d2
integrate SPIN package into documentation, fix links and make it consistent
2018-06-18 18:36:30 -04:00
da5931d65d
whitespace cleanup
2018-06-18 17:55:12 -04:00
83ae0ad26f
remove unused code
2018-06-18 17:47:59 -04:00
b189a328ed
source code formatting cleanups
2018-06-18 17:00:23 -04:00
469b67a39b
remove bogus file
2018-06-18 17:00:01 -04:00
1d0773d10d
remove redundant statement
2018-06-18 16:50:24 -04:00
03a7d1cd5d
Merge pull request #933 from rtoijala/fix_dt_reset_energy
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Limit atom energy change in fix dt/reset
2018-06-18 13:43:03 -06:00
08331da93d
Merge pull request #950 from martok/subst-equal-fmt
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Add support for inline format strings to immediate variable substitution
2018-06-18 13:42:24 -06:00
ab0f3debeb
Merge pull request #948 from martok/variable-string
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Variable style 'string' substitutes variables in definition
2018-06-18 10:50:36 -06:00
fe14bfd1d2
Merge pull request #951 from martok/meam-diaref-fix
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Apply modifications to MEAM & MEAM/C as found by Kyung-Han Kang
2018-06-18 10:29:57 -06:00
d55c7039ee
Merge pull request #943 from Pakketeretet2/improve-manifoldforce-warning
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Improve fix manifoldforce warning
2018-06-18 10:09:18 -06:00
7e234497ff
Merge pull request #953 from jrgissing/bond/react-update
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Bond/react update
2018-06-18 10:08:06 -06:00
277b43b2fd
Merge pull request #949 from jdevemy/master
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Fix the tail correction with pair_nm
2018-06-18 10:07:26 -06:00
6f61ed2af5
Merge pull request #938 from akohlmey/collected-bugfixes
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Collected bugfixes and updates
2018-06-18 10:06:55 -06:00
6842a527e0
Fixed bugs and added born/coul/long/cs/gpu and coul/long/cs/gpu, need tests
2018-06-18 00:15:28 -05:00
d094bf789c
Updated GPU/Install.sh
2018-06-17 11:50:41 -05:00
3750e0a427
resolve newton setting and parallel disparities, improve syntax error catching
2018-06-16 11:13:52 -06:00
265b6c261e
Fixed bugs with lj/expand/coul/long and its gpu version
2018-06-15 23:38:37 -05:00
acd20512f0
require that box is defined before molecule command is issued
2018-06-15 17:40:14 -04:00
7c9afc1be2
change warning and move it do init() as discussed in PR #943
2018-06-15 17:27:23 -04:00
cb887d48a1
include compute pentropy/atom in src/USER-MISC/README
2018-06-15 16:55:05 -04:00
9ef1bfe814
whitespace cleanup
2018-06-15 16:44:07 -04:00
76b85e4d25
rename source files for compute pentropy/atom to match the command name
2018-06-15 16:43:19 -04:00
f68c6dddb8
Apply modifications to MEAM & MEAM/C as found by Kyung-Han Kang
2018-06-15 12:33:38 +02:00
c5b51df06e
Add support for inline format strings to immediate variable substitution
2018-06-14 14:17:37 +02:00
479cc9424d
C include
2018-06-14 13:57:10 +02:00
673202d05f
Bugfix for pair_nm and tail correction
2018-06-14 13:44:55 +02:00
3e79296dcf
Variable style 'string' substitutes variables in definition
2018-06-14 13:10:08 +02:00
14c4aea32d
Merge branch 'master' into port-enforce2d-kokkos
2018-06-13 14:59:07 -04:00
661848139c
Merge pull request #926 from ndtrung81/gpu-updates
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some updates to the GPU package
2018-06-13 12:57:01 -06:00
3c781afa6c
Switched to standard C++ header files for pair lj/expand/coul/long in USER-MISC
2018-06-09 09:41:03 -05:00
a2dd21dca5
Made statement in if have equal whitespace on either side.
2018-06-08 15:15:37 -04:00
e78ed7d044
Improved the warning message of fix_manifoldforce about incompatible min_style.
2018-06-08 15:11:59 -04:00
142de878f9
Kokkos doesn't yet support map_style hash, so use may_style array by default if Kokkos is enabled
2018-06-08 09:38:16 -06:00
3495141dbe
Fix the target kinetic energy of the NH barostat
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The cell momenta should be thermostatted to kT per barostat degree
of freedom (d^2 in general, d*(d-1) without rotations), according to
Shinoda et al. 2004 (doi:10.1103/PhysRevB.69.134103) Eqn. 1 and Martyna,
Tobias, Klein (JCP 1994, doi:10.1063/1.467468 section II.D).
2018-06-06 17:54:02 +02:00
d0ba8e1dcb
Make omega_mass proportional to (N+1)kT
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According to papers like Martyna, Tobias, Klein (JCP 1994,
doi:10.1063/1.467468 section II.F) and Martyna, Tuckerman, Tobias,
Klein (Mol. Phys. 1996, doi:10.1080/00268979600100761 section 2.5), the
mass of the cell parameters should be proportional to (Ndof + dim) / dim, or
in other words, Natoms + 1.
2018-06-06 17:24:26 +02:00
4bf9a93c11
Removed x dependency from enforce2d_kokkos.
2018-06-06 10:47:07 -04:00
4c28827aa1
JT commit 060518
2018-06-05 12:32:18 -06:00
824a21a661
Removed debug printing from setup.
2018-06-04 12:28:06 -04:00
5a383aa518
Reverted fix nve/manifold/rattle to upstream.
2018-06-04 12:26:26 -04:00
a4a3133b76
Switched to standard C++ header files for consistency with other source files
2018-06-01 23:13:49 -05:00
0e96918313
Made enforce2d_kokkos actually set data masks.
2018-06-01 17:22:25 -04:00
031077b4fa
Made enforce2d also set rotations to in-plane.
2018-06-01 17:19:53 -04:00
9dda907f7d
Commit JT 060118 Changes Stan
2018-06-01 15:19:27 -06:00
fa5ecf88a5
change error->all to error->warning on pair style restartinfo bug
2018-06-01 16:13:05 -04:00
7ca794beb9
whitespace cleanup
2018-06-01 16:11:43 -04:00
962946ee45
Ported fix enforce2d to Kokkos.
2018-06-01 14:52:34 -04:00
1ee85e59c3
Removed obsolete changes to fix_nve-manifold_rattle
2018-06-01 14:50:41 -04:00
c386bdddf9
Merge branch 'master' of https://www.github.com/lammps/lammps
2018-06-01 10:44:11 -04:00
