cce9fe4a34
Commit2 JT 092118
...
- 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
82a5346ab1
Commit JT 091418
...
- created pair_spin_long_qsymp
- modified ewald_dipole
2018-09-14 15:09:59 -06:00
44fcdc4024
update reference examples with versions that do not vary by MPI rank count
2018-09-06 21:20:47 -04:00
947f574503
Merge branch 'master' into compute_mop
...
# Conflicts:
# cmake/CMakeLists.txt
2018-09-06 21:13:42 -04:00
0c92c22755
moved contents of USER-MOP package to USER-MISC as suggested by @sjplimp
2018-09-05 10:56:12 -04:00
d3d16882ca
remove note for Rene
2018-09-05 08:12:19 -06:00
ff2e13e063
Merge branch 'master' into ScaFaCoS
2018-09-04 21:35:46 -04:00
f120b18db8
Changes to the NH fix enabling Cauchy stress control (Cauhchystat) due to Miller, Tadmor, Gibson, Bernstein and Pavia, J Chem Phys,
...
144, 184107 (2016).
2018-09-04 15:28:57 -04:00
1d3116d7c2
Merge branch 'master' into less-compiler-warnings
2018-09-04 08:59:12 -04:00
cb4ffaf95c
update docs and references for name changes in USER-MOP package, remove obsoleted files
2018-09-04 08:42:32 -04:00
a797a0d193
changed computes names to stress/mop and stress/mop/profile
2018-09-04 14:02:19 +02:00
f6f4b58167
add parallel reference output
2018-09-03 23:42:52 -04:00
7b423c6d4b
integrate USER-MOP package into build and documentat system. apply latest LAMMPS programming style conventions
2018-09-03 23:37:25 -04:00
9e03bf7db9
make USER-DIFFRACTION input example fully consistent with output and remove additional input file
2018-09-01 19:12:46 -04:00
5f0423b97d
change -mpi to -mpicolor
2018-08-31 17:04:27 -06:00
78301e5e93
Merge branch 'master' into cslib
2018-08-31 16:30:28 -06:00
f66ce801ad
final testing
2018-08-31 16:21:45 -06:00
bc62002b1c
units and doc changes
2018-08-31 16:05:24 -06:00
16911adcea
Commit1 JT 083018
...
- started to work on ewald_dipole (not yet triclinic)
- compiles and runs (no memory issue)
- check the energy accuracy
2018-08-30 07:33:25 -06:00
83d453e78b
updates to MD protocol and examples
2018-08-28 17:08:52 -06:00
31ed3f7178
more changes to insure each triplet IJK computed exactly once
2018-08-27 17:09:59 -06:00
44bda245a6
resolution of cutoff issues
2018-08-24 09:36:39 -06:00
cf1d421e10
Commit JT 082318
...
- corrected memory errors in pppm_dipole and pppm_dipole_spin
- created fm_long in atom_vec_spin
- fm_long added to fm in initial_integrate (in ComputeInteractionsSpin)
2018-08-23 15:18:30 -06:00
03b880a31c
more doc page updates
2018-08-22 11:42:41 -06:00
89a3670fb5
merge master into cslib branch, update docs
2018-08-22 11:19:55 -06:00
c23534019c
fixed typo in example file name
2018-08-21 17:28:42 -06:00
d0667d21cc
Merge branch 'master' into kim-v2-update
2018-08-18 12:23:19 -05:00
e08aaa7e39
added examples for P3M with ScaFaCoS
2018-08-08 15:03:47 -06:00
2a5e550bda
updated log files
2018-08-08 15:02:19 -06:00
7f5476b408
removed deprecated log files (will be replaced with more current ones)
2018-08-08 14:04:41 -06:00
74633ce28f
fixed merge conflict
2018-08-08 09:53:27 -06:00
cdde51d8af
fixed example so that P3M also works, changed tolerance type in the FMM example
2018-08-07 14:29:04 -06:00
4d75d2d611
more changes to ATM source and doc file
2018-08-06 20:49:05 +01:00
5789ef9128
bug-fix for slope() function in variable
2018-08-03 10:08:02 -06:00
463e34cef5
Merge remote-tracking branch 'origin/master' into HEAD
2018-08-03 08:13:12 -06:00
b2d1332d46
change proc count to color for MPI_Comm_split
2018-08-02 14:47:20 -06:00
d877a12e0c
Merge branch 'fix_xrd_histo' of https://github.com/king-michael/lammps into collected-small-fixes
2018-08-01 13:57:56 +02:00
c8be5a3f2d
change ave/histo to ave/histo/weight
2018-08-01 11:11:18 +02:00
28993d9823
Commit JT 072618
...
- improvements documentation (dmi and exchange)
- correction error cross product in pair_spin_dmi.cpp
- implementation mech. part in pair_spin_dmi.cpp
- correction in all pairs: init_one for [j][i] couples
- correction in atom_vec_spin.cpp: index error in read_data
- some improvements in pair_spin_dmi.cpp and pair_spin_magelec.cpp
2018-07-27 12:00:15 +02:00
7cae80b6d8
Merge https://github.com/lammps/lammps
...
more changes to ATM source and doc file
2018-07-26 11:42:53 +01:00
b2c75cc0b9
enable LAMMPS/VASP coupling to work w/out using VASP
2018-07-24 17:29:52 -06:00
a4dbac63d3
more updates to the new MESSAGE package
2018-07-24 17:22:15 -06:00
ab1cc706cc
change syntax of standard C include files
2018-07-24 11:55:56 -06:00
ae2d43031b
added pressure output, to compare results with global virial (with internal PPPM)
2018-07-23 16:25:02 -06:00
a90e019ec7
updated ScaFaCoS examples, added open-boundary Hammersley distributed sphere and charged cloud near a charged wall examples
2018-07-23 16:13:15 -06:00
2f55981224
new MESSAGE package for client/server/coupling
2018-07-23 15:58:33 -06:00
6ab93b52bc
Merge remote-tracking branch 'lammps/master' into kim-v2-update
2018-07-23 09:30:43 -05:00
5c21d2aff9
Merge pull request #962 from ndtrung81/body-dem
...
Discrete element models for the BODY package
2018-07-20 14:37:41 -06:00
5c934cdb6f
fixed examples to work with charged molecular restriction and new kspace call format
2018-07-20 10:40:29 -06:00
b0c9fde1dd
more changes from Steve
2018-07-18 15:32:03 -06:00
