b29ffabe56
move two_charge_force calc to occur at init, not constructor
2020-01-21 14:24:55 -07:00
a50d57bceb
Merge branch 'master' into improve-include-consistency
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# Conflicts:
# src/utils.cpp
2019-07-19 17:57:58 -04:00
06275b03c0
refactor FFT handling in CMake module for KSPACE.
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This also improves the FFT info output in the PPPM styles
2019-07-17 15:46:39 -04:00
61ed3b65b7
clean up includes in KSPACE package
2019-07-06 10:20:13 -04:00
5b3a15bd94
putting implementation header first in package folder sources
2019-07-03 19:58:25 -04:00
a696b26301
Merge branch 'clean-master2' of github.com:julient31/lammps into pppm_spin
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Conflicts:
src/SPIN/pair_spin_exchange.cpp
src/atom.cpp
src/pair.cpp
2019-04-19 15:02:25 -06:00
985fc86aa3
use ev_init for kspace
2019-03-13 17:55:30 +01:00
b34dac41c2
port documentation spelling fixes to comments or strings in source code.
2018-11-19 16:15:24 -05:00
2f52eee6bf
kspace refactor compiles for KSPACE and USER-OMP
2018-10-19 15:11:37 -04:00
16911adcea
Commit1 JT 083018
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- started to work on ewald_dipole (not yet triclinic)
- compiles and runs (no memory issue)
- check the energy accuracy
2018-08-30 07:33:25 -06:00
cf1d421e10
Commit JT 082318
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- corrected memory errors in pppm_dipole and pppm_dipole_spin
- created fm_long in atom_vec_spin
- fm_long added to fm in initial_integrate (in ComputeInteractionsSpin)
2018-08-23 15:18:30 -06:00
e4071d7f46
replace C-style include files with their C++ equivalents
2018-04-27 18:00:24 -04:00
59dbb49cf9
remove trailing whitespace
2018-03-16 12:37:27 -04:00
91993b236d
avoid division by zero in PPPM for empty and uncharged systems. require kspace_modify gewald
2018-01-05 19:52:51 -05:00
5ecc3ce366
avoid division by zero when trying to run PPPM on a system without atoms
2018-01-04 20:44:40 -05:00
c24fca61f3
fix possible uninitialized data access with pppm and pppm/disp
2017-07-12 18:14:11 -04:00
73b948dcfc
pppm must be fully reinitialized after switching to triclinic box to avoid memory corruption
2017-06-23 10:01:45 -04:00
4b8d2e829c
triclinic member variable is referenced in destructor and thus must be initialized in constructor
2017-05-30 07:41:01 -04:00
28bdebd3c0
avoid segfault when calling PPPM*::memory_usage() before grid communication is initialized
2017-03-28 07:50:48 -04:00
554531a302
update permissions
2017-03-20 13:51:36 -04:00
c31f1e9f22
add fix mscg command, example, lib
2017-01-09 13:36:40 -07:00
142770cb2a
enable pppm/tip4p to work with triclinic
2017-01-06 10:38:32 -07:00
a5c6104d64
Initialize pointers in KSPACE
2016-11-07 16:54:59 +01:00
b4785cd038
Adding Kokkos version of PPPM
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git-svn-id: svn://svn.icms.temple.edu/lammps-ro/trunk@15535 f3b2605a-c512-4ea7-a41b-209d697bcdaa
2016-09-01 20:53:40 +00:00
876b033ea8
git-svn-id: svn://svn.icms.temple.edu/lammps-ro/trunk@15083 f3b2605a-c512-4ea7-a41b-209d697bcdaa
2016-05-31 16:33:07 +00:00
0939eb1ee9
git-svn-id: svn://svn.icms.temple.edu/lammps-ro/trunk@14372 f3b2605a-c512-4ea7-a41b-209d697bcdaa
2015-12-15 22:30:45 +00:00
354e20f431
git-svn-id: svn://svn.icms.temple.edu/lammps-ro/trunk@14220 f3b2605a-c512-4ea7-a41b-209d697bcdaa
2015-10-30 20:04:06 +00:00
2f55b6da36
git-svn-id: svn://svn.icms.temple.edu/lammps-ro/trunk@13903 f3b2605a-c512-4ea7-a41b-209d697bcdaa
2015-08-19 14:55:57 +00:00
6106843d57
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2015-05-15 16:51:23 +00:00
84a5ec39ec
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2015-03-23 23:30:50 +00:00
4e8c2824e3
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2015-02-19 23:38:45 +00:00
1eb5be1591
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2015-01-19 22:14:11 +00:00
21ac09ad9c
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2014-11-18 00:17:02 +00:00
f350cc4ec7
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2014-10-20 21:17:46 +00:00
166a9c5bc7
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2014-10-07 23:03:23 +00:00
b74fcc80ac
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2014-08-25 16:49:25 +00:00
4ea728dc80
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2014-08-25 16:01:17 +00:00
c1e12f9508
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2014-08-08 17:55:44 +00:00
9026afed5c
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2014-08-08 14:25:15 +00:00
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2014-08-07 14:23:14 +00:00
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2014-07-28 20:13:44 +00:00
6c06a66ae7
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2014-05-13 15:23:13 +00:00
c0fbdbefaa
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2014-04-09 16:50:23 +00:00
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2014-03-14 22:28:09 +00:00
2bcf10827c
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2014-03-06 15:28:27 +00:00
f1e2227ed1
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2014-03-04 16:45:44 +00:00
0bf07f466d
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2013-08-23 14:29:56 +00:00
9af873dddb
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2013-08-19 19:25:37 +00:00
5b00a238c3
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2013-07-30 21:52:44 +00:00
481bcc774b
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2013-07-23 15:01:19 +00:00
