b07adbf98c
Update installing/running LAMMPS on ubuntu for daily binary
2018-09-27 05:49:43 -04:00
a9b8a6521d
more mis-matches between doc pages and src files
2018-09-25 13:18:54 -06:00
5a6226caa5
jive src headers with doc page entries and example scripts
2018-09-25 10:50:43 -06:00
37fe03c0ab
escape backslash in bibtex string for correct citeme output
2018-09-25 09:19:09 -04:00
93e56c113a
add USER-PTM to build system
2018-09-25 09:18:11 -04:00
e5ddc909ad
Fully zero-init MEAM data structure
2018-09-25 14:19:26 +02:00
aefdcd0f94
Silence some warnings
2018-09-25 11:14:42 +02:00
6b4303c405
Commit2 JT 092418
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- initialized g_ewald before Newton solver
- mu2 is now adim in ewald_dipole_spin
2018-09-24 16:40:59 -06:00
53a779067e
Commit JT 092418
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- ewald_dipole_spin added
- accuracy problem (with eval of gewald and Newton solver)
2018-09-24 10:59:17 -06:00
36c5fb2ec6
update formatting
2018-09-24 10:37:52 -04:00
918030bf1c
Merge branch 'master' of https://github.com/oywg11/lammps into ilp-update
2018-09-24 10:29:08 -04:00
de010551cf
Merge pull request #1128 from akohlmey/complain-reax-meam
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Warn more loudly about REAX and MEAM going away soon
2018-09-23 10:35:28 -04:00
cce9fe4a34
Commit2 JT 092118
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- created pair_spin_dipolar_cut
- real-space short-range calc of the spin dipolar interaction
- run and check valgrind ok
2018-09-21 09:55:41 -06:00
407392f6bf
Commit JT 092118
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- ewald_dipole with virial, torque and slabcorr
- run and valgrind test ok
Merge branch 'pppm_spin' of github.com:julient31/lammps into pppm_spin
Conflicts:
src/KSPACE/ewald_dipole.cpp
2018-09-21 08:33:02 -06:00
6e546ef5af
added ptm namespace
2018-09-20 14:20:58 -04:00
dd39bc44ee
Add compute_pressure_cylinder documentation
2018-09-20 09:16:58 -04:00
5aeba421bb
Add compute_pressure_cylinder .cpp and .h files
2018-09-20 09:15:43 -04:00
37201beda5
Fixed folder structure
2018-09-20 00:04:07 -04:00
c705e8d0e6
renamed files for LAMMPS build system compatibility
2018-09-19 20:46:48 -04:00
cda89283aa
warn more loudly about REAX and MEAM going away soon
2018-09-18 22:13:17 -04:00
c2758a0b55
Merge pull request #1126 from lammps/patch-18-sep-2018
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patch 18Sep18
2018-09-18 21:50:30 -04:00
9c58834af2
Merge pull request #1127 from akohlmey/reax-bonds-typo
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fix typo in gzip support for fix reax/bonds
2018-09-18 18:05:57 -04:00
4bfac61b1a
fix typo in gzip support for fix reax/bonds
2018-09-18 17:41:02 -04:00
8dff5fd5d7
patch 18Sep18
2018-09-18 17:24:10 -04:00
e9ed95c2db
Merge pull request #1108 from akohlmey/fix-sprintf-buffer-overflows
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Avoid more buffer overflows due to using snprintf() on fixed size buffers
2018-09-18 16:57:10 -04:00
33e33048bf
Merge pull request #1125 from athomps/sna-atom-leakfix
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The sna*/atom computes were not destroying SNA objects. Fixed.
2018-09-18 15:50:17 -04:00
d753c51c45
The sna*/atom computes were not destroying SNA objects. Fixed.
2018-09-17 19:44:32 -06:00
e2293cc7df
Merge pull request #1119 from lammps/doc-clarify
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doc page clarifications
2018-09-17 06:10:25 -04:00
0c287a55cd
Merge pull request #1092 from RomainVermorel/master
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New stress/mop and stress/mop/profile computes for USER-MISC
2018-09-17 05:16:42 -04:00
5f6b5c5400
fix typo
2018-09-17 05:11:59 -04:00
494b149272
fix typo
2018-09-17 05:10:56 -04:00
39ee7876c4
fix typo
2018-09-17 05:09:23 -04:00
8fa80081df
fix typo
2018-09-17 05:08:22 -04:00
cdde878d60
Commit JT 091618
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- merge with modifs Stan 1
- energy correction
Merge branch 'pppm_spin' of github.com:julient31/lammps into pppm_spin
Conflicts:
src/KSPACE/ewald_dipole.cpp
2018-09-16 09:42:27 -06:00
b9e33e631f
Fix bug in ewald_dipole forces
2018-09-15 13:34:24 -06:00
e14db00d52
doc link adjustments
2018-09-14 17:31:33 -06:00
82a5346ab1
Commit JT 091418
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- created pair_spin_long_qsymp
- modified ewald_dipole
2018-09-14 15:09:59 -06:00
a76457ef22
Fix bug in ewald_dipole structure factor
2018-09-14 13:05:48 -06:00
e6b5112ddc
Fix issues in ewald_dipole
2018-09-13 14:36:54 -06:00
7054800932
Merge branch 'master' into master
2018-09-12 22:13:43 +03:00
01beaf38a1
small modifications for potential #839
2018-09-12 21:51:57 +03:00
83b6d6ae96
small modifications of potential #839
2018-09-12 17:47:16 +03:00
6ae4bdead5
Merge pull request #1089 from lammps/spread
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2 new computes: chunk/spread/atom and reduce/chunk
2018-09-11 21:21:02 -04:00
1f5885fc45
Merge pull request #1099 from jrgissing/bond/react-efficient-competing_reactions
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bond/react: efficient competing reactions
2018-09-11 21:18:41 -04:00
92b508f14c
Merge pull request #1097 from lammps/localvars
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add variable option to compute bond/angle/dihedral local
2018-09-11 21:18:15 -04:00
b7c75b6c4e
Added compute for Polyhedral Template Matching
2018-09-11 16:41:44 -04:00
c3ece2f086
typo in fix relax/box doc page
2018-09-11 12:44:35 -06:00
7f328d3f79
cite a good book on SLLOD thermostatting for molecular systems
2018-09-11 11:49:46 -06:00
983e8bb110
doc page clarifications
2018-09-11 11:36:37 -06:00
0305cca1df
make certain that *_freq flags are initialized. use -1 instead of 0 to avoid division by zero
2018-09-10 22:47:45 -04:00
