9f960baa4f
restore USER-ATM package data files taken from CVS repo
2018-11-20 09:17:02 -05:00
a7bfb30043
update atc/cauchy_born examples with missing files
2018-11-16 23:03:47 -05:00
d66a1ac054
Commit JT 111318
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- corrections pair/spin/dipolar/long
2018-11-13 17:03:32 -07:00
5062c43aea
rename example outputs
2018-11-12 12:32:53 -07:00
3b7ebbb8df
new hyper examples
2018-11-12 12:32:53 -07:00
d7a479d2f6
hyper example dir
2018-11-12 12:32:52 -07:00
9727fdc473
Commit JT 110818
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- correct bug (match ewald/disp results for vir)
- started correct mag. part
2018-11-08 16:17:43 -07:00
e0955f6434
Merge branch 'master' into sdpd to resolve merge conflicts
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# Conflicts:
# cmake/CMakeLists.txt
# src/Makefile
2018-11-08 16:32:02 -05:00
a6e9b99295
Merge pull request #1180 from gtribello/master
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Add natively supported PLUMED interface to LAMMPS
2018-11-08 16:16:50 -05:00
a37d718ed1
update bond/react examples
2018-11-03 12:01:00 -06:00
badfdd7433
download only the plumed-src package and include further tweaks to be compatible with plumed 2.5b
2018-11-03 00:21:10 -04:00
ac11d66d5a
provide reference logfiles and move generated files to reference folder
2018-11-02 23:28:09 -04:00
1b98c0e40d
Merge remote-tracking branch 'lammps/master' into kim-v2-update
2018-10-30 18:40:55 -05:00
ba6f6f73f1
first commit: added SDPD
2018-10-30 17:40:00 +03:30
ff9f836be4
Merge remote-tracking branch 'upstream/master'
2018-10-26 22:01:05 +01:00
1d38f2d725
Merge pull request #1165 from akohlmey/refactor-kspace-base-class
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Refactor kspace base class to have a settings() method
2018-10-23 10:35:12 -04:00
76a2a9ab0a
Fixed normalization error for ordinate degree
2018-10-20 17:16:47 -06:00
8223f5e0a3
Eliminated another initialization error and tweaked rdf-adf example
2018-10-20 16:46:45 -06:00
2140caa6f5
add an example for RDF and ADF computation with water molecules
2018-10-20 08:12:02 -04:00
da84138475
correct scafacos input example
2018-10-19 15:31:53 -04:00
a745a0aed0
Commit JT 100318
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- correction forces ewald_dipole
- correction mag. dipolar energy
2018-10-03 10:23:58 -06:00
f61f43a56b
Merge branch 'master' into kim-v2-update
2018-10-01 21:17:26 -05:00
19aaf294e5
Commit JT 092718
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- renamed pair/spin/long functions
- started to work on debugging ewald_dipole (force errors)
2018-09-27 10:46:52 -06:00
5a6226caa5
jive src headers with doc page entries and example scripts
2018-09-25 10:50:43 -06:00
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
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
82a5346ab1
Commit JT 091418
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- 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
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# 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
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
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- 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
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- 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
