991ca25dd7
consistent formatting: adjust cases of "dangling else", add curly braces
2018-12-29 14:47:50 -05:00
c588b44cf1
consistent formating: replace "} else{" with "} else {"
2018-12-29 12:35:01 -05:00
31427a2380
consistent formatting: replace "if( XXX ){" with "if (XXX) {"
2018-12-29 12:32:59 -05:00
7177c541d4
consistent source format: replace '}else{' with '} else {'
2018-12-29 12:20:24 -05:00
3a7350575c
tweak coeff argument parsing settings for lj/class2/coul/long
2018-12-28 17:38:55 -05:00
b19ee27f86
initialize two more struct Tree members to appease coverity scan
2018-12-28 01:01:33 -05:00
2d4411130f
ensure that binsize is initialized in all cases
2018-12-28 01:01:07 -05:00
90e125a73a
make error message for input parameter type mismatch more specific to show what is incorrect
2018-12-17 14:03:26 -05:00
34e0c05b09
allow -suffix and -package command line flags to be use independently
2018-12-16 20:36:48 -05:00
875f7776c6
small whitespace adjustment
2018-12-14 15:28:31 -05:00
94a4b59961
place queries for OS and compiler into functions in Info and use them for both, the info command and lmp -h/-help
2018-12-14 14:22:13 -05:00
ea8376b3fa
skip writing redundant version information to the screen when using the -h/-help flag.
2018-12-14 14:21:31 -05:00
deb21ad4e2
support variables for more region properties
...
add code to allow the center of a spherical or cylindrical
region to be determined as variables and thus change over time.
2018-12-13 14:06:12 -05:00
5b0c43108d
detect missing initialization and run it instead of crashing with a non-descript segfault
2018-12-12 16:39:27 -05:00
264dd59c75
also output integer sizes and the corresponding define with lmp -h
2018-12-10 17:58:42 -05:00
e6321e1020
Merge pull request #1246 from akohlmey/next-patch-release
...
Patch release 7 December 2018
2018-12-07 14:15:12 -05:00
0165f18d59
Merge pull request #1241 from akohlmey/collected-small-fixes
...
Collected small changes and updates for stable release
2018-12-07 11:28:26 -05:00
ee98dc0b96
step version number to 7 December 2018
2018-12-07 06:11:30 -05:00
f8da830c07
fix new[]/delete mismatches and a memory leak in USER-DIFFRACTION package
2018-12-07 05:51:02 -05:00
c44620f00e
make sure all class pointers in the LAMMPS class are initialized to NULL
...
some early use of the LAMMPS class may produce segmentation faults,
if member classes are not yet initialized and their pointers are
pointing to random locations. For NULL we can easily test.
2018-12-07 04:34:00 -05:00
a5f75bbabd
plug memory leaks in USER-CGDNA package pair styles
2018-12-07 04:33:33 -05:00
984f415196
fix memory leak in fix plumed
2018-12-06 19:05:39 -05:00
e37436d646
plug memory leak and avoid accessing uninitialized memory in virial computation and properly handle PPPM/Ewald cases that don't compute a virial
2018-12-06 18:54:25 -05:00
1c795a6be3
remove trailing blanks
2018-12-01 21:38:22 -05:00
4ec05a3389
remove some more trailing whitespace
2018-12-01 08:14:02 -05:00
c69fc90588
detect more incompatible setups for fix tune/kspace, and document
2018-12-01 02:48:22 -05:00
7b68655c4d
remove trailing whitespace
2018-11-30 08:00:08 -05:00
dd84b5c975
make compute stress/mop and stress/mop/profile compatible with per-atom masses
2018-11-30 07:50:57 -05:00
1f210a246e
Merge pull request #1234 from lammps/read-dump-keep
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bug-fix for miscounting atoms for read_dump add keep
2018-11-29 18:33:45 -05:00
e4ca5b1889
Merge pull request #1232 from akohlmey/collected-small-fixes
...
First chunk of collected small fixes for the stable release
2018-11-29 18:19:12 -05:00
f92e61c58d
bug-fix for miscounting atoms for read_dump add keep
2018-11-29 15:37:58 -07:00
e3ddefb38b
update docs and header for removed error message
2018-11-29 02:03:56 -05:00
ea6d8a5dca
replace hard crash with disabling atom sorting, when no suitable binsize is found
2018-11-29 01:38:04 -05:00
09abc0c75a
Fix memory leak in Variable::compute_atom
2018-11-29 00:41:40 -05:00
78f86d5f16
silence compiler warning about singed vs. unsigned
2018-11-28 22:23:09 -05:00
cb2964af4c
silence compiler warning about unused parameter
2018-11-28 22:20:42 -05:00
798f098e4a
remove USER-OMP version of fix nphug, which had intermittant and difficult to track down memory corruption issues with multiple threads.
2018-11-28 18:57:26 -05:00
3508eca337
make sure all local Tree pointers are initialized, either to a newly allocated Tree() or NULL
2018-11-28 18:49:37 -05:00
9646d4614f
plug small memory leak in fix gcmc
2018-11-28 18:45:32 -05:00
55654ca68e
fix memory leak due to virial_lmp
2018-11-28 00:35:47 +01:00
c0ab126e77
Merge pull request #1223 from akohlmey/next-patch-release
...
Patch release 27 November 2018
2018-11-27 16:37:10 -05:00
1ddbd24a4e
add missing include file
2018-11-26 15:45:23 -05:00
cce874dfb4
step version number to 27 November 2018
2018-11-26 14:28:57 -05:00
4004b8f161
Merge pull request #1219 from akohlmey/fix-class2-write-coeff
...
Handle class2 force field parameters correctly in write_coeff
2018-11-26 14:23:26 -05:00
32b3ff6cd7
remove tabs
2018-11-24 23:59:43 -05:00
179e84f282
replace dos/windows-style CR-LF line endings with unix style LF-only
2018-11-24 16:57:01 -05:00
f50ff9a9e3
use C++ style include files in USER-PTM package consistently
2018-11-24 16:47:59 -05:00
b76c7ddc84
correct some incorrect writedata and single_enable settings
2018-11-22 09:22:58 -05:00
b1b6980d32
write_coeff needs to do special processing for class2 angles, dihedrals, and impropers
2018-11-21 15:46:41 -05:00
a91d89b516
avoid array overflows and silence compiler warnings from unused parameters
2018-11-21 09:24:10 -05:00
