|
|
ea5015c630
|
more OpenMPI suppressions
|
2020-07-09 00:05:18 -04:00 |
|
|
|
d0cfb0ccae
|
fix initialition issue
|
2020-07-08 23:49:18 -04:00 |
|
|
|
e18a11d6bd
|
ewald_order needs to be saved in restart
|
2020-07-08 23:48:58 -04:00 |
|
|
|
bebd10712a
|
fix memory leak in pair style sw/intel for good
|
2020-07-08 22:04:55 -04:00 |
|
|
|
909bc5a801
|
fix typo
|
2020-07-08 21:35:54 -04:00 |
|
|
|
7ee73e44ad
|
will need ellipsoid field in restart file
|
2020-07-08 21:18:09 -04:00 |
|
|
|
4da8ec39de
|
complete testing ellipsoids short of having restart support.
|
2020-07-08 21:13:28 -04:00 |
|
|
|
ecc5d3e353
|
must copy/multiply the numbers of ellipsoids,lines,tris,bodies
|
2020-07-08 21:12:29 -04:00 |
|
|
|
7071cff481
|
avoid memory leak in pair style sw/intel
|
2020-07-08 20:11:17 -04:00 |
|
|
|
240c33b503
|
some more OpenMPI suppressions
|
2020-07-08 20:10:52 -04:00 |
|
|
|
f59e391713
|
avoid leaking empty allocations
|
2020-07-08 20:10:40 -04:00 |
|
|
|
2016333cf0
|
use fmtlib for writing data file coefficients. use mixed coefficients for PairIJCoeffs
|
2020-07-08 20:09:23 -04:00 |
|
|
|
7591343702
|
several fixes to address issues detected by valgrind
- make sure g_ewald_6 is not accessed uninitialized
- fix memory leak
- do not override g_ewald_6 if it is explicitly set
|
2020-07-08 20:07:54 -04:00 |
|
|
|
5918d9e6c7
|
avoid googletest stalling on exit tests when using OpenMPI
|
2020-07-08 16:31:36 -04:00 |
|
|
|
bda245339e
|
avoid illegal free()
|
2020-07-08 16:29:40 -04:00 |
|
|
|
6cd2c8d117
|
synchronize exception based and non-exception based code paths
|
2020-07-08 10:18:01 -04:00 |
|
|
|
d6665aba99
|
refactor tester
|
2020-07-08 10:08:00 -04:00 |
|
|
|
a43428fd1b
|
use auto to simplify
|
2020-07-07 22:19:07 -04:00 |
|
|
|
cd739c2782
|
silence compiler warnings
|
2020-07-07 22:18:52 -04:00 |
|
|
|
1898fae3f6
|
simplify
|
2020-07-07 22:18:37 -04:00 |
|
|
|
5cef86d7b7
|
add missing MPI call
|
2020-07-07 21:37:33 -04:00 |
|
|
|
8fbc8a7148
|
make more use of fmtlib and replace fprintf with fputs where possible
|
2020-07-07 21:34:34 -04:00 |
|
|
|
c0f1472385
|
use parenthesis to correct precedence
|
2020-07-07 21:21:32 -04:00 |
|
|
|
6e3e13f2a8
|
remove unused variable
|
2020-07-07 20:53:50 -04:00 |
|
|
|
9a268da7de
|
remove unneeded typecasts and use fmt::print() instead of fprintf()
|
2020-07-07 20:53:42 -04:00 |
|
|
|
4c67822e6b
|
remove unneeded typecasts
|
2020-07-07 20:27:01 -04:00 |
|
|
|
e459ee8a58
|
whitespace fixes
|
2020-07-07 20:25:59 -04:00 |
|
|
|
88fc9360c0
|
resolve conflicts
|
2020-07-07 11:46:05 -06:00 |
|
|
|
955bff7c4e
|
add body support, change bonus buf to 1d so can be variable length
|
2020-07-07 11:34:30 -06:00 |
|
|
|
7e140399db
|
add (initial) testing for ellipsoid atom style
|
2020-07-07 12:36:17 -04:00 |
|
|
|
f16c6f40a7
|
shape is converted from diameter to radius, so we have to scale back on writing
|
2020-07-07 12:24:04 -04:00 |
|
|
|
94d98b6aea
|
no typecasts needed when outputting ubuf integers with fmtlib auto format
|
2020-07-07 11:40:01 -04:00 |
|
|
|
bdac1ae3e7
|
add missing return statements
|
2020-07-07 11:14:52 -04:00 |
|
|
|
169206790a
|
small tweak
|
2020-07-07 10:29:43 -04:00 |
|
|
|
7918919d30
|
enable write_data for atom styles with bonus data
|
2020-07-06 17:30:45 -06:00 |
|
|
|
6bf329098e
|
Merge pull request #2216 from ndtrung81/tersoff-gpu
Cleanup and bugfixes for some 3-body pair styles in the GPU package
|
2020-07-06 13:35:12 -04:00 |
|
|
|
9e96b71703
|
Merge pull request #2214 from akohlmey/kspace-tests
Add unit tests for some kspace styles and more pair styles
|
2020-07-06 12:48:09 -04:00 |
|
|
|
2977a8aa15
|
Merge pull request #2211 from athomps/compute-mliap
Add compute style mliap to MLIAP package
|
2020-07-06 12:47:41 -04:00 |
|
|
|
d1b5b0a168
|
Merge pull request #2210 from ohenrich/user-cgdna
Update of example input and log files
|
2020-07-06 12:47:09 -04:00 |
|
|
|
d768069cfe
|
Merge pull request #2205 from akohlmey/collected-small-changes
Collected small changes for the next patch release
|
2020-07-06 12:46:16 -04:00 |
|
|
|
5d0800beef
|
Merge pull request #2204 from rbberger/doc-changes
Documentation Changes: split pair_lj.rst
|
2020-07-06 12:19:06 -04:00 |
|
|
|
9ec72d1406
|
add tests for unknown commands, quit, and reset_timestep
|
2020-07-06 10:26:04 -04:00 |
|
|
|
f1abfe2411
|
avoid segfault when calling the log command without arguments
|
2020-07-06 10:25:37 -04:00 |
|
|
|
461633e6f6
|
add unit tests for the suffix, thermo, and timestep commands
|
2020-07-06 00:11:13 -04:00 |
|
|
|
83d58ba57d
|
we may not use "suffix on" before a suffix is defined. switching back to a non-hybrid suffix must set suffix2 to NULL
|
2020-07-06 00:10:43 -04:00 |
|
|
|
1df59c4b95
|
change lammps2pdb.pl to only ignore the first line of a data file. whitespace fixes
|
2020-07-05 23:36:00 -04:00 |
|
|
|
fe12ea2734
|
simplify compute creation
|
2020-07-05 22:46:48 -04:00 |
|
|
|
134a2e8dd6
|
use fmtlib and utils::logmesg() in fix msst
|
2020-07-05 22:37:59 -04:00 |
|
|
|
759797733d
|
Generalized the variable and function names
|
2020-07-05 18:58:32 -06:00 |
|
|
|
a0157f8063
|
use fmtlib consistently when writing data files
|
2020-07-05 17:16:58 -04:00 |
|
