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60e237a39f
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Fixing text
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2020-09-24 20:32:40 -06:00 |
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9e520b63c6
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Fixing text
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2020-09-24 20:31:33 -06:00 |
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88b0963cf8
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Deleting files
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2020-09-24 20:24:34 -06:00 |
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0511bc38e0
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Updated 2 species example to use an existing potential, and generated new log files for each case.
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2020-09-24 20:22:10 -06:00 |
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9b28280668
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Cleaned up the #include statements section
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2020-09-24 19:27:53 -06:00 |
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f40ae1ad0c
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Replacing pow() with MathSpecial::square()
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2020-09-24 18:05:13 -06:00 |
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476d58628f
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Initializing variables to (nullptr)
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2020-09-24 17:40:54 -06:00 |
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01e4f51455
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Changing atof() to utils::numeric()
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2020-09-24 17:25:59 -06:00 |
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ff3637c88c
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Added the line: delete [] energy_coh_in
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2020-09-24 16:58:14 -06:00 |
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33bf8270a6
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Editing system sizes and run times
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2020-09-24 16:34:16 -06:00 |
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a6e18eaf42
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Deleting files
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2020-09-24 16:23:25 -06:00 |
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c997925584
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Commented out dump commands in input files, edited in.cascade_SiSi to read from /potentials/SiC.tersoff.zbl, and deleted Si.tersoff.zbl file
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2020-09-24 16:21:51 -06:00 |
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808b8bf431
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Merge branch 'master' of github.com:lammps/lammps
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2020-09-24 16:12:50 -06:00 |
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6675371d6b
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Removed elec_drag folder
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2020-09-24 15:40:56 -06:00 |
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7d0650a09c
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Delete fix_elec_drag.h
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2020-09-24 15:28:14 -06:00 |
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0b7e5601e0
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Delete fix_elec_drag.cpp
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2020-09-24 15:27:56 -06:00 |
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28812b1ea7
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Merge pull request #2381 from akohlmey/collected-small-changes
Collected small changes
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2020-09-24 16:17:28 -04:00 |
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08270c3498
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update container descriptions
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2020-09-24 02:17:26 -04:00 |
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02c1480546
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update README in examples/COUPLE/simple
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2020-09-24 02:17:11 -04:00 |
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ac78f8f1e1
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update examples/COUPLE/simple sources to work with the current version of LAMMPS
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2020-09-24 01:30:34 -04:00 |
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f5635208e3
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Modified the fix_elec_drag.* name to fix_electron_stopping_fit.* to align with and distinguish from existing fix_electron_stopping.*
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2020-09-23 17:14:14 -06:00 |
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b350dce573
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improve error messages for variables and python commands
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2020-09-23 19:02:55 -04:00 |
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6392d24411
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Added an electronic stopping fix (fix_elec_drag.*) to USER-MISC/, with corresponding examples in examples/USER/misc/
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2020-09-23 16:36:12 -06:00 |
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2f8a5ddd1f
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xindy doesn't seem to be required (and is not available on CentOS 8)
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2020-09-23 17:13:09 -04:00 |
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85fe94a6dd
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Merge pull request #2388 from jrgissing/molecule_fragments_check
molecule: findfragments correction
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2020-09-23 15:54:37 -04:00 |
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790f636523
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rephrase
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2020-09-23 15:45:29 -04:00 |
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b6d98707ec
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molecule: revert overzealous error checking
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2020-09-23 11:23:10 -04:00 |
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2b30661b07
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molecule: correctly update docs
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2020-09-23 10:46:23 -04:00 |
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1be766c8cd
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molecule fragment: let's add more checks
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2020-09-23 10:37:33 -04:00 |
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ed3975054a
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fix typo
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2020-09-23 10:30:19 -04:00 |
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e29f838121
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also add error checks
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2020-09-23 10:28:48 -04:00 |
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88b8461e0f
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the right molecule fragment fix
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2020-09-23 10:19:38 -04:00 |
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343932f220
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document -DLAMMPS_TRAP_FPE
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2020-09-23 09:38:07 -04:00 |
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ab4dc9c343
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Merge pull request #2378 from junghans/cmake_install_fix
cmake: do not install mpi.h without library
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2020-09-22 21:37:57 -04:00 |
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20027cc7ec
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Merge pull request #2390 from Vsevak/hip_pppm_fix
Fix atomicAdd in PPPM/GPU for the HIP backend
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2020-09-22 18:04:12 -04:00 |
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9df1bb4db0
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remove obsolete makefiles. Makefile.xk7 is on death watch but Blue Waters still has such nodes
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2020-09-22 17:47:14 -04:00 |
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459d51bbea
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Do not disable atomics for HIP
atomics are disabled for NVIDIA 1.0 cards, which should not affect ROCm HIP
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2020-09-22 22:34:24 +03:00 |
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7b4304577a
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add -std=c++11 flag to compilation of all .cpp files on Linux
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2020-09-22 10:58:54 -04:00 |
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2d7b6a9008
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remove dead code
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2020-09-22 10:12:59 -04:00 |
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b878403aee
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update a few more singularity container definitions for doc build requirements
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2020-09-22 06:01:34 -04:00 |
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1eebdcbd03
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fix obvious bugs
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2020-09-22 05:34:29 -04:00 |
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b876f451f8
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make compiler choice overridable
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2020-09-22 05:34:12 -04:00 |
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f186eb7005
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be more selective about which elements not to display
we only want to skip the redundant User-Documentation and Programmer-Documentation captions
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2020-09-21 22:41:19 -04:00 |
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54aacc47ea
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add section about citing LAMMPS
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2020-09-21 22:40:36 -04:00 |
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cc8b042abf
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cmake: export LAMMPS_LIB_NO_MPI for serial version
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2020-09-21 12:54:56 -06:00 |
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fbcb888ec0
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cmake: do not install install mpi.h
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2020-09-21 12:41:34 -06:00 |
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51b900b043
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Merge remote-tracking branch 'origin/master' into cmake_install_fix
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2020-09-21 12:39:51 -06:00 |
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36fdba32e7
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Merge pull request #2382 from junghans/cmake_install_fix_2
cmake: install missing utils.h
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2020-09-21 13:29:29 -04:00 |
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7eab154786
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one-line bug when checking for molecule fragments
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2020-09-21 11:01:04 -04:00 |
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a1407de09d
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have make yes/no package terminate with error status for non-existing packages
this closes #2387
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2020-09-21 07:09:13 -04:00 |
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