d173ea4ad9
Merge pull request #2114 from akohlmey/more-unittest-changes
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More updates and corrections for unit tests
2020-05-29 15:33:30 -04:00
1984092135
Test to avoid bad delete and Seg Fault
2020-05-29 15:25:05 +02:00
245f949e12
functions theta(), theta_mod(), and cutoff() are never used in pair style bop
2020-05-28 06:20:33 -04:00
315463e65f
Merge pull request #2108 from akohlmey/more-pair-style-tests
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Add unit tests for manybody pair styles
2020-05-27 18:48:22 -04:00
69b8635125
Merge pull request #2111 from akohlmey/collected-small-changes
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Collected small changes and fixes for the next patch release
2020-05-27 18:35:11 -04:00
477e18b789
update makefiles for conventional build to always build a new static library
2020-05-27 13:09:42 -04:00
e2765a5c49
silence compiler warnings about unused arguments and variables and alike
2020-05-27 12:55:59 -04:00
7c9ad91d8f
fix bug in pair style tersoff/zbl/omp
2020-05-27 10:53:29 -04:00
4d237f6640
Explicitly set the pValue pointer to NULL.
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PyTuple_SetItem “steals” a reference to pValue, but
does not set it to NULL after dereferencing it. It
causes segmentation fault when running lammps on some
systems and on multiple processors since it is trying
to decrement the reference count for an object which
does not exist.
2020-05-27 09:29:18 -05:00
b208e39ba7
remove obsolete c++98 workaround warning
2020-05-27 04:30:12 -04:00
2e3f03f9ca
remove pair style eam/cd/omp which seems broken beyond repair
2020-05-26 20:55:57 -04:00
ff3ebd4f6a
fix two memory allocation/deallocation bugs in pair style comb3
2020-05-26 19:56:28 -04:00
799b676f89
must skip corresponding per-atom data accumulation if compute_flag for pair or kspace is 0
2020-05-21 11:05:16 -04:00
4eca3c46a6
fix bug that messes up r-RESPA from some strange reason.
2020-05-21 01:13:48 -04:00
5281dea651
Merge pull request #2095 from stanmoore1/kk_snap_beta
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Fix redundant computation in Kokkos Pair SNAP on GPUs
2020-05-20 15:30:17 -04:00
58ca1dcf8e
Merge pull request #2094 from akohlmey/collected-small-changes
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Collected small changes and bug fixes for the next patch release
2020-05-20 14:33:34 -04:00
c50bd25d42
Merge pull request #2093 from junghans/lammps_cleanup
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remove fftw_cleanup() from main()
2020-05-20 14:26:41 -04:00
ffaa77af6b
reintroduce bugfix for bessel function distributed random numbers
2020-05-19 09:02:17 -04:00
4ac7a26fe1
add support for extracting r0 array to bond style zero
2020-05-18 19:37:54 -04:00
6b1dbe2393
the first argument to Bond::extract() should be const char * not char *.
2020-05-18 18:15:10 -04:00
8395ec9e43
avoid segfault with eam/intel when using it with a hybrid pair style
2020-05-18 14:31:57 -04:00
c67ca88b04
Fix redundant computation in SNAP on GPUs
2020-05-18 08:42:30 -07:00
9ed2824de8
add missing coulomb tabulation to pair style lj/class2/coul/long
2020-05-15 22:14:08 -04:00
dc74fac4d3
silence compiler warning
2020-05-15 20:04:49 -04:00
fa7319e626
drop fftw_cleanup() completely
2020-05-15 16:57:44 -06:00
b1ee9ad1fe
Merge pull request #2091 from stanmoore1/kk_summit
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Rename Kokkos Makefile
2020-05-15 17:39:53 -04:00
58b304be62
move fftw_cleanup() into LAMMPS::cleanup()
2020-05-15 13:30:55 -06:00
f1a9eab5da
initialze omega and angmom when read data file
2020-05-15 13:07:34 -06:00
1d52e7f243
Rename Kokkos Makefile
2020-05-15 12:19:16 -06:00
37442ca5cf
fix bug in USER-OMP with "pair_modify compute no" and "kspace_modify compute no"
2020-05-15 08:06:23 -04:00
87c34fb144
dihedral base class did not initialize suffix_flag member.
2020-05-14 20:48:21 -04:00
20ad924a54
Merge pull request #2082 from stanmoore1/kk_bigint
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Fix 32-bit integer overflow in Kokkos neighlist build on GPUs
2020-05-11 20:55:14 -04:00
3d0186987d
simplify
2020-05-11 18:31:07 -04:00
b1ac51f721
Fix 32-bit integer overflow in Kokkos neighlist build
2020-05-11 15:11:24 -06:00
23c55b0046
fix "use of class after delete" bug
2020-05-11 16:23:04 -04:00
0ab3ebbac0
improve readability
2020-05-11 13:31:47 -04:00
822c7c5ca1
elimitate nthreads member, change threads from int to bool and determine number of threads dynamically
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this fixes #2081
2020-05-11 10:57:27 -04:00
6e53608789
a new communicator should have a different number than the old
2020-05-10 14:08:54 -04:00
4ee5eee7cb
don't use C++ style comments in C code
2020-05-10 14:08:06 -04:00
afd769314b
define _noopt macro with -D_FORTIFY_SOURCE to be empty to avoid false positives
2020-05-10 14:06:56 -04:00
987bff27d4
fix issues in AtomVec refactoring detected by compiler warnings
2020-05-10 14:05:32 -04:00
06737ce7a7
Merge pull request #1788 from lammps/atomvec-custom
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Refactoring of AtomVec class
2020-05-08 15:18:11 -04:00
6b7e0df7f2
Merge pull request #2073 from ndtrung81/gpu-triclinic
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GPU package pair styles to support neighbor list builds on the GPU with triclinic boxes
2020-05-08 14:29:55 -04:00
366d3fe249
update .gitignore and Purge.list
2020-05-08 14:09:59 -04:00
9004b47251
remove trailing whitespace
2020-05-08 01:33:16 -04:00
18c77db8c3
Add Kokkos vel methods
2020-05-07 15:16:17 -06:00
5db1e4fe8d
Initialize variables since Kokkos doesn't call setup_fields
2020-05-07 13:19:12 -06:00
d69009ac45
Fix pointer delete issue with Kokkos package
2020-05-07 11:10:09 -06:00
cc18177153
Whitespace cleanup
2020-05-07 10:46:32 -06:00
3a23a97f64
Merge branch 'atomvec-custom' of github.com:lammps/lammps into atomvec-custom
2020-05-07 10:42:50 -06:00
