|
|
76cc545d2a
|
convert early fix ordering error to warning
|
2017-08-31 16:14:45 -04:00 |
|
|
|
eed4815953
|
Non-rigid fixes with post-force() not allowed after fix poems
|
2017-08-27 20:03:28 -03:00 |
|
|
|
fa5ec0bae7
|
Fixes with post-force() not allowed after fix rigid or rigid/small
|
2017-08-27 19:22:37 -03:00 |
|
|
|
7572dc63db
|
Computation of forces/torques on rigid bodies moved to post_force
|
2017-08-26 18:24:47 -03:00 |
|
|
|
dea92fbf52
|
print write dump systen init warning only on MPI rank 0
|
2017-08-23 21:01:55 -04:00 |
|
|
|
7b7a5076d0
|
Merge pull request #624 from akohlmey/compute-fragment
Add computes fragment/atom and aggregate/atom
|
2017-08-23 14:14:33 -06:00 |
|
|
|
f7a0a6eb70
|
Merge pull request #622 from akohlmey/collected-small-fixes
Collected small fixes
|
2017-08-23 14:12:45 -06:00 |
|
|
|
d80a6cbd31
|
Merge pull request #621 from lammps/user-meso
new USER-MESO package
|
2017-08-23 14:12:18 -06:00 |
|
|
|
b52efa2850
|
add compatibility to NetCDF 4.3.3 as bundled with RHEL 7.x
|
2017-08-23 15:28:27 -04:00 |
|
|
|
79d5ca669d
|
fix issues indicated by compiler warnings
|
2017-08-22 23:46:32 -04:00 |
|
|
|
26c15140be
|
add USER-MESO files to .gitignore
|
2017-08-22 23:46:09 -04:00 |
|
|
|
24c00b1f7a
|
fix typo
|
2017-08-21 13:12:48 -04:00 |
|
|
|
5a0c3aea8a
|
add a compute aggregate/atom, that combines the rules for compute cluster/atom and fragment/atom
|
2017-08-21 13:12:43 -04:00 |
|
|
|
d1a0c040c9
|
add initializers for nmatch/nwant variables in molecule file parser
|
2017-08-20 23:28:13 -04:00 |
|
|
|
c895df73d6
|
skip over disabled bonds
|
2017-08-20 09:49:01 -04:00 |
|
|
|
35fd82b602
|
trim unneeded includes
|
2017-08-20 09:19:04 -04:00 |
|
|
|
c5ce3ffe60
|
use list of bonds per atom instead of bondlist, as that will work with shake as well
|
2017-08-20 09:18:04 -04:00 |
|
|
|
aa1ce09b12
|
more cleanup, checks and generalization of QEQ parameter file parsing
|
2017-08-18 20:03:47 -04:00 |
|
|
|
f945d4567d
|
new USER-MESO package
|
2017-08-18 17:33:42 -06:00 |
|
|
|
44ccdb86df
|
add checks when reading QEQ parameter file to avoid segfaults and memory corruption on incorrect files
|
2017-08-18 19:24:39 -04:00 |
|
|
|
2e6a928aa3
|
ignore file recently added to USER-INTEL
|
2017-08-18 19:23:33 -04:00 |
|
|
|
6f66e6c454
|
add new compute fragment/atom
|
2017-08-18 19:07:32 -04:00 |
|
|
|
d671a04274
|
whitespace cleanup
|
2017-08-18 14:24:09 -04:00 |
|
|
|
bf7cff73d4
|
allocate the temporary special array on the heap and not the stack (it may get too big quickly) and clear the array before use.
|
2017-08-18 14:23:48 -04:00 |
|
|
|
9e85b3178a
|
molecule maxspecial value corrected when specials autogenerated
|
2017-08-17 21:39:25 -06:00 |
|
|
|
7ddcb6812b
|
patch 17Aug17
|
2017-08-17 16:02:20 -06:00 |
|
|
|
76cd61350d
|
Merge pull request #613 from akohlmey/collected-small-changes
Collected small changes and bug fixes
|
2017-08-17 11:34:52 -06:00 |
|
|
|
fa3c0c61d6
|
Merge pull request #618 from lammps/intel
USER-INTEL add-ons from Mike
|
2017-08-17 11:32:53 -06:00 |
|
|
|
c46d5ff422
|
Merge pull request #612 from giacomofiorin/colvars-update-2017-08-10
Minor fixes to Colvars module
|
2017-08-17 11:32:38 -06:00 |
|
|
|
00aafef1a8
|
Merge pull request #597 from ndtrung81/three-body-short-nlist
Implementing short neighbor lists for three-body gpu styles
|
2017-08-17 11:31:59 -06:00 |
|
|
|
1d4d2155a2
|
USER-INTEL add-ons from Mike
|
2017-08-15 17:12:07 -06:00 |
|
|
|
81e7d4a942
|
fix incorrect preprocessor define for windows
|
2017-08-12 00:35:50 -04:00 |
|
|
|
0b3f1b8a15
|
patch 11Aug17
|
2017-08-11 12:19:02 -06:00 |
|
|
|
27553283c3
|
fix bug with pair_modify <style> compute not triggering the correct global change
|
2017-08-11 08:28:37 -04:00 |
|
|
|
df56b2d6a4
|
trigger relink after package library build through updating the time stamp on main.cpp
|
2017-08-11 08:16:20 -04:00 |
|
|
|
52bec0f380
|
patch 10Aug17
|
2017-08-10 16:44:09 -06:00 |
|
|
|
c8741f3a01
|
remove special_bonds extra keyword and refer to read_data and create_box instead
|
2017-08-10 15:12:56 -04:00 |
|
|
|
2a7d2dee36
|
add more strict checking of data when parsing molecule files to detect format errors
|
2017-08-10 14:49:51 -04:00 |
|
|
|
da01be7c18
|
More robust change from initial to target restraint centers in Colvars
|
2017-08-10 09:22:53 -04:00 |
|
|
|
0dc3cbaa8a
|
Revert "remove -DLAMMPS_MEMALIGN from "make mpi" and "make serial" for increased portability"
This reverts commit 4e97b57508.
|
2017-08-10 06:51:57 -04:00 |
|
|
|
ce62c41252
|
when recomputing special bonds, make certain we do not shrink atom->maxspecial and add force->special_extra only once
|
2017-08-10 06:47:26 -04:00 |
|
|
|
4e97b57508
|
remove -DLAMMPS_MEMALIGN from "make mpi" and "make serial" for increased portability
|
2017-08-10 05:46:42 -04:00 |
|
|
|
77a628e4ef
|
make the deprecation warning nicer looking
|
2017-08-09 19:13:40 -04:00 |
|
|
|
210a77c5a0
|
add a deprecation warning to pair style meam and make the reax one consistent with it
|
2017-08-09 16:36:51 -04:00 |
|
|
|
3e9b41c6b7
|
Added references to GPU package citations
|
2017-08-09 10:09:40 -05:00 |
|
|
|
be25a7d9a4
|
updated comment for fix neb by steve
|
2017-08-08 20:37:20 -04:00 |
|
|
|
95ece8a6c0
|
consistently use $(PYTHON) in the master makefile (which defaults to "python")
|
2017-08-08 17:03:52 -04:00 |
|
|
|
b7b62f6893
|
do not pollute global namespace by including mscg header in fix header
|
2017-08-08 13:20:25 -04:00 |
|
|
|
163ed27618
|
update .gitignore
|
2017-08-04 16:10:59 -04:00 |
|
|
|
841a92c7fa
|
remove unused variable
|
2017-07-28 16:03:24 -04:00 |
|
