|
|
3e5ca79a95
|
fix the PI issue in pppm/gpu (i hope finally)
|
2011-10-18 13:04:47 -04:00 |
|
|
|
e9d0321cf6
|
add remaining multi-threaded bond potential
|
2011-10-18 12:23:05 -04:00 |
|
|
|
6e241b8b44
|
fix PI bug reported by christian trott
|
2011-10-18 11:31:05 -04:00 |
|
|
|
ee03726687
|
correct script for handling make package-update
|
2011-10-18 08:48:08 -04:00 |
|
|
|
9d05ccab17
|
remove unused variables
|
2011-10-18 08:47:50 -04:00 |
|
|
|
f1b4f88d27
|
support suffix handling for kspace styles
|
2011-10-18 01:46:33 -04:00 |
|
|
|
83b1e4d5f0
|
print format bugfix
|
2011-10-18 01:46:09 -04:00 |
|
|
|
15eab23d8e
|
adjust package management files for kspace proxy system
|
2011-10-17 22:41:39 -04:00 |
|
|
|
a93cd170aa
|
add "proxy" long+pppm pair style for running kspace as a single thread with pair
|
2011-10-17 22:33:44 -04:00 |
|
|
|
30e2516c39
|
bugfix for hybrid pair styles
|
2011-10-17 19:53:49 -04:00 |
|
|
|
72f00f75bb
|
allocate only aligned memory and use memset
|
2011-10-17 17:53:19 -04:00 |
|
|
|
09a1cae618
|
add a pppm/omp version with limited parallel efficiency.
|
2011-10-17 17:52:43 -04:00 |
|
|
|
a75242b072
|
pppm optimization (or not? doesn't harm so we keep it).
|
2011-10-17 15:06:04 -04:00 |
|
|
|
d25353a56b
|
bug fix for angle pressure and energy accounting
|
2011-10-17 12:57:27 -04:00 |
|
|
|
892ae7b30b
|
register the individual per-atom energy and virial arrays separately
|
2011-10-17 08:16:25 -04:00 |
|
|
|
824031fdaf
|
added basic openmp support for angles and bonds
|
2011-10-16 19:53:42 -04:00 |
|
|
|
5a28241e67
|
complete port of dihedral styles
|
2011-10-16 01:08:19 -04:00 |
|
|
|
c11cd8e8d2
|
make -suffix omp imply using package omp with default settings
|
2011-10-15 22:31:16 -04:00 |
|
|
|
79dbd4f7c9
|
port CHARMM dihedrals to new threading
|
2011-10-15 22:02:22 -04:00 |
|
|
|
d2c033d963
|
ported first dihedral
|
2011-10-15 21:27:19 -04:00 |
|
|
|
1ab5bcfc20
|
ported the final pair styles
|
2011-10-15 21:27:01 -04:00 |
|
|
|
745ed99913
|
bugfix for resquared potential
|
2011-10-15 20:47:43 -04:00 |
|
|
|
b40688c173
|
ported resquared
|
2011-10-15 20:45:58 -04:00 |
|
|
|
92cd5bf435
|
fix bug in openmp neighbor list selection logic and port morse and peridynamics
|
2011-10-15 20:37:39 -04:00 |
|
|
|
94fafdcaf9
|
ported final lj styles and lubricate
|
2011-10-15 18:53:38 -04:00 |
|
|
|
56994681f7
|
ported a first chunk of lj pair potentials
|
2011-10-15 18:35:11 -04:00 |
|
|
|
c0b7289780
|
use const where possible to help the compiler to do a better job
|
2011-10-15 18:34:32 -04:00 |
|
|
|
0d37279e85
|
port dreiding hbond potentials
|
2011-10-15 17:49:45 -04:00 |
|
|
|
fbf9c8970b
|
ported granular pair styles
|
2011-10-15 17:35:46 -04:00 |
|
|
|
4d1a17cea3
|
performance optimization for gay-berne
|
2011-10-15 17:16:55 -04:00 |
|
|
|
4d68dfabd9
|
prot gauss and gay-berne
|
2011-10-15 17:11:49 -04:00 |
|
|
|
f379e385d1
|
port over eam and eim
|
2011-10-15 16:33:03 -04:00 |
|
|
|
5547df4854
|
port pair styles using name starting with c or d
|
2011-10-15 16:09:28 -04:00 |
|
|
|
aac322c771
|
reformulate text one more time
|
2011-10-15 13:06:39 -04:00 |
|
|
|
669b4e628a
|
fix compilation issues without OpenMP active
clarify message about threaded neighbor list builds
|
2011-10-15 11:31:28 -04:00 |
|
|
|
80cea44a3d
|
hook omp neighbor list build versions into list selection
|
2011-10-15 08:57:20 -04:00 |
|
|
|
72c850ce8b
|
reinstate non-openmp versions of the neighbor list builds
|
2011-10-15 08:36:37 -04:00 |
|
|
|
7b7a041ff2
|
move OpenMP parallel neighbor list builds to separate files
|
2011-10-15 07:58:38 -04:00 |
|
|
|
8972490ff7
|
reinstate special neighbors handling for local atoms
|
2011-10-15 01:33:17 -04:00 |
|
|
|
8591189ea0
|
add code to support switching neighbor list flags with package omp
|
2011-10-15 01:32:33 -04:00 |
|
|
|
e2b5a643f7
|
we cannot look for special atoms when building a full neighborlist with ghosts
|
2011-10-14 22:53:54 -04:00 |
|
|
|
ef4a843219
|
coefficient shadowing bugfix
|
2011-10-14 19:10:35 -04:00 |
|
|
|
60e04bfead
|
REBO neighbor list allocation bugfix
|
2011-10-14 17:51:32 -04:00 |
|
|
|
afab10eedb
|
fix PI vs MY_PI issue
|
2011-10-14 17:33:09 -04:00 |
|
|
|
8fa59cc88e
|
complete support for airebo
|
2011-10-14 17:32:46 -04:00 |
|
|
|
8ff73df6d7
|
remove remaining race conditions in neighbor list builds
|
2011-10-14 17:32:12 -04:00 |
|
|
|
a055c0dfc4
|
more scripted changes to prepare for conversion
|
2011-10-14 00:52:04 -04:00 |
|
|
|
8416aba5cf
|
convert all b*/omp pair styles
|
2011-10-14 00:50:54 -04:00 |
|
|
|
5344894bec
|
change ThrOMP initializer through sed script
|
2011-10-13 22:40:00 -04:00 |
|
|
|
9fe212d8e6
|
convert two more pair styles
|
2011-10-13 22:38:34 -04:00 |
|
