f45663bfc2
Simplify loop structure to fix issues
2022-02-04 11:45:28 -08:00
e15ca1eeef
Fix bug in dump balance
2022-02-01 10:23:25 -08:00
f6d0be1257
avoid integer overflow due to precedence
2022-01-28 17:08:16 -05:00
96502ae49d
whitespace
2022-01-28 17:07:03 -05:00
75a00f4d11
minor cleanup
2022-01-25 08:52:53 -07:00
64dbce26dc
Cannot shrink buf
2022-01-25 08:45:13 -07:00
67af170929
Sorting is not required for balancing
2022-01-24 16:22:55 -07:00
cb9ba8c0a3
Simplify code
2022-01-24 16:05:27 -07:00
1d60e4c463
Add docs
2022-01-24 15:16:49 -07:00
16810b84eb
Add option to balance dump file output
2022-01-24 14:35:27 -07:00
b39d1993bb
Merge pull request #3052 from lammps/time-dumps2
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Time-dependent dumps for variable timestep (alternate implementation)
2021-12-23 16:34:12 -05:00
6af36075ba
Merge pull request #3064 from rbberger/collected-small-changes
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Collected small changes and fixes
2021-12-23 16:13:35 -05:00
23f1c9de60
Merge branch 'develop' into time-dumps2
2021-12-23 14:29:04 -05:00
3748a14582
warn about problems with the MPIIO package
2021-12-23 01:59:45 -05:00
6a442e1df4
use compute_time() func in xyz output
2021-12-21 14:05:16 -07:00
4d31e300c6
change to checking timestep for time dumps at start of each step
2021-12-20 16:39:17 -07:00
5ead32f886
more debugging and features
2021-12-10 11:13:06 -07:00
d4149e9139
bug fixes to make a series of test inputs run correctly
2021-12-08 16:44:51 -07:00
26492b13d5
logic for dumps every steps and time delta
2021-12-07 13:46:36 -07:00
1afdd3c011
new output vars for dumps
2021-12-07 09:16:19 -07:00
15f1c2d960
Fix inaccurate error message
2021-11-18 08:50:09 -07:00
94b11964f8
Write dump header after sort to fix incorrect atom count for multiproc
2021-11-18 08:32:41 -07:00
5616336d5e
Allow sorting with reorderflag for more than 2 billion atoms
2021-11-18 07:59:45 -07:00
136c15a8ba
Allow dump sort to work with more than 2 billion atoms
2021-11-04 19:59:48 -06:00
5b40e4cb38
new accessor APIs for fixes and computes in Modify plus a few applications
2021-10-16 06:00:28 -04:00
6a9bb577cf
rename "zip" functions to "compress" functions. update related docs
2021-10-07 12:38:11 -04:00
6c7b42a190
small tweaks and fixes for compiling with MSVC++
2021-10-06 15:24:59 -04:00
ec1a55b35b
use platform code for reading/writing of compressed text file via a pipe
2021-10-06 15:04:48 -04:00
41a3eccd1c
apply utils::logical() to more commands
2021-09-21 07:48:50 -04:00
6fea5dd316
avoid creating empty per atom position arrays for enforcing pbc for dumps
2021-08-26 16:16:30 -04:00
80f28e7fa9
fixing merge conflicts, update to master
2021-06-02 12:33:37 -06:00
09c19a936b
update URLs in source code and manual
2021-05-24 14:18:20 -04:00
d939a16d3b
Completing pair and fix
2021-05-14 17:26:51 -06:00
d1941392d3
disable clang-format for all existing .cpp files (for now)
2021-05-05 23:53:38 -04:00
1ca38db9df
simplify and avoid temporary buffers when piping to/from gzip
2021-04-07 23:26:21 -04:00
1f50557b38
Adopt utils::strdup in dump styles
2021-03-19 15:34:43 -04:00
e2e6639013
add typecast to avoid (unlikely but possible) integer overflows.
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this will silence a lot of static code analysis warnings
2021-02-02 17:27:04 -05:00
adf74b3a22
use https://lammps.sandia.gov based URLs consistently
2020-10-21 16:45:30 -04:00
cebf6d33ba
Merge pull request #2358 from eagunn/iss2345
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Replace instances of NULL with nullptr
2020-09-15 17:41:24 -04:00
0183e999c9
consistently return "memory_usage" as double.
2020-09-15 01:59:58 -04:00
93a0d4c096
fix up some comments
2020-09-12 14:26:34 -04:00
f1ef7d85a8
T2345: Replace instances of NULL with nullptr
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The following changes have been applied to src and lib folders:
regex replace: ([^"_])NULL ⇒ \1nullptr (8968 chgs in src, 1153 in lib)
Manually find/change: (void \*) nullptr ⇒ nullptr (1 case)
regex find: ".*?nullptr.*?"
Manually ~14 cases back to "NULL" in src, ~2 in lib
regex finds a few false positive where nullptr appears between two
strings in a function call
2020-09-12 09:34:38 -06:00
485a169ef2
move merge sort to utils namespace
2020-09-06 17:38:53 -04:00
6113169a47
IWYU based include statement cleanup
2020-09-02 17:39:34 -04:00
31bd76efa5
Merge remote-tracking branch 'origin/master' into zstd_support
2020-09-01 12:58:41 -04:00
96d8d12a88
replace calls to force->*numeric() with the corresponding utils::*numeric()
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this also removes the now obsolete functions from Force
2020-08-29 20:31:02 -04:00
0d8454ac25
First version of Zstd dump atom
2020-08-25 23:27:42 -04:00
01214de6bd
add support for adding an ITEM: TIME output to some dump files
2019-09-30 11:03:22 -04:00
e413aaf217
add support for optionally including unit information in standard dump files
2019-09-12 14:37:42 -04:00
7967cb1133
put implementation header first to avoid issues with mpi.h and lmptype.h with OpenMPI
2019-07-03 06:16:16 -04:00
