repo.or.cz
/
gromacs.git
/
tree
commit
grep
author
committer
pickaxe
?
search:
re
summary
|
log
|
graphiclog1
|
graphiclog2
|
commit
|
commitdiff
|
tree
|
refs
|
edit
|
fork
history
|
HEAD
|
snapshot (
tar.gz
zip
)
Fix incorrect rvdw on GPU with rvdw<rcoulomb
[gromacs.git]
/
src
/
gromacs
/
mdlib
/
tree
f5f8ff19090ef75255e19cb0c0b8844ae81244fd
drwxr-xr-x
..
-rw-r--r--
2121
CMakeLists.txt
blob
|
blame
|
history
|
raw
-rw-r--r--
5400
boxdeformation.cpp
blob
|
blame
|
history
|
raw
-rw-r--r--
3695
boxdeformation.h
blob
|
blame
|
history
|
raw
-rw-r--r--
23682
broadcaststructs.cpp
blob
|
blame
|
history
|
raw
-rw-r--r--
3582
broadcaststructs.h
blob
|
blame
|
history
|
raw
-rw-r--r--
54626
calc_verletbuf.cpp
blob
|
blame
|
history
|
raw
-rw-r--r--
7249
calc_verletbuf.h
blob
|
blame
|
history
|
raw
-rw-r--r--
3706
calcmu.cpp
blob
|
blame
|
history
|
raw
-rw-r--r--
2284
calcmu.h
blob
|
blame
|
history
|
raw
-rw-r--r--
7542
calcvir.cpp
blob
|
blame
|
history
|
raw
-rw-r--r--
2186
calcvir.h
blob
|
blame
|
history
|
raw
-rw-r--r--
4363
checkpointhandler.cpp
blob
|
blame
|
history
|
raw
-rw-r--r--
6020
checkpointhandler.h
blob
|
blame
|
history
|
raw
-rw-r--r--
5406
compute_io.cpp
blob
|
blame
|
history
|
raw
-rw-r--r--
2131
compute_io.h
blob
|
blame
|
history
|
raw
-rw-r--r--
41284
constr.cpp
blob
|
blame
|
history
|
raw
-rw-r--r--
12222
constr.h
blob
|
blame
|
history
|
raw
-rw-r--r--
7967
constraintrange.cpp
blob
|
blame
|
history
|
raw
-rw-r--r--
2080
constraintrange.h
blob
|
blame
|
history
|
raw
-rw-r--r--
55827
coupling.cpp
blob
|
blame
|
history
|
raw
-rw-r--r--
8127
ebin.cpp
blob
|
blame
|
history
|
raw
-rw-r--r--
3999
ebin.h
blob
|
blame
|
history
|
raw
-rw-r--r--
47404
expanded.cpp
blob
|
blame
|
history
|
raw
-rw-r--r--
2779
expanded.h
blob
|
blame
|
history
|
raw
-rw-r--r--
30356
force.cpp
blob
|
blame
|
history
|
raw
-rw-r--r--
6893
force.h
blob
|
blame
|
history
|
raw
-rw-r--r--
2828
force_flags.h
blob
|
blame
|
history
|
raw
-rw-r--r--
2053
forcerec-threading.h
blob
|
blame
|
history
|
raw
-rw-r--r--
107847
forcerec.cpp
blob
|
blame
|
history
|
raw
-rw-r--r--
7715
forcerec.h
blob
|
blame
|
history
|
raw
-rw-r--r--
17350
gmx_omp_nthreads.cpp
blob
|
blame
|
history
|
raw
-rw-r--r--
4786
gmx_omp_nthreads.h
blob
|
blame
|
history
|
raw
-rw-r--r--
13894
groupcoord.cpp
blob
|
blame
|
history
|
raw
-rw-r--r--
10302
groupcoord.h
blob
|
blame
|
history
|
raw
-rw-r--r--
82991
lincs.cpp
blob
|
blame
|
history
|
raw
-rw-r--r--
3867
lincs.h
blob
|
blame
|
history
|
raw
-rw-r--r--
4935
makeconstraints.h
blob
|
blame
|
history
|
raw
-rw-r--r--
21511
md_support.cpp
blob
|
blame
|
history
|
raw
-rw-r--r--
5603
md_support.h
blob
|
blame
|
history
|
raw
-rw-r--r--
18006
mdatoms.cpp
blob
|
blame
|
history
|
raw
-rw-r--r--
4379
mdatoms.h
blob
|
blame
|
history
|
raw
-rw-r--r--
52090
mdebin.cpp
blob
|
blame
|
history
|
raw
-rw-r--r--
6844
mdebin.h
blob
|
blame
|
history
|
raw
-rw-r--r--
24355
mdebin_bar.cpp
blob
|
blame
|
history
|
raw
-rw-r--r--
8961
mdebin_bar.h
blob
|
blame
|
history
|
raw
-rw-r--r--
17926
mdoutf.cpp
blob
|
blame
|
history
|
raw
-rw-r--r--
5585
mdoutf.h
blob
|
blame
|
history
|
raw
-rw-r--r--
6081
mdrun.h
blob
|
blame
|
history
|
raw
-rw-r--r--
5722
mdsetup.cpp
blob
|
blame
|
history
|
raw
-rw-r--r--
3505
mdsetup.h
blob
|
blame
|
history
|
raw
-rw-r--r--
45753
membed.cpp
blob
|
blame
|
history
|
raw
-rw-r--r--
2341
membed.h
blob
|
blame
|
history
|
raw
-rw-r--r--
8515
nb_verlet.h
blob
|
blame
|
history
|
raw
-rw-r--r--
54127
nbnxn_atomdata.cpp
blob
|
blame
|
history
|
raw
-rw-r--r--
5445
nbnxn_atomdata.h
blob
|
blame
|
history
|
raw
-rw-r--r--
3598
nbnxn_consts.h
blob
|
blame
|
history
|
raw
drwxr-xr-x
-
nbnxn_cuda
tree
|
history
-rw-r--r--
10944
nbnxn_gpu.h
blob
|
blame
|
history
|
raw
-rw-r--r--
15026
nbnxn_gpu_common.h
blob
|
blame
|
history
|
raw
-rw-r--r--
2646
nbnxn_gpu_common_utils.h
blob
|
blame
|
history
|
raw
-rw-r--r--
6351
nbnxn_gpu_data_mgmt.h
blob
|
blame
|
history
|
raw
-rw-r--r--
2283
nbnxn_gpu_jit_support.h
blob
|
blame
|
history
|
raw
-rw-r--r--
2098
nbnxn_gpu_types.h
blob
|
blame
|
history
|
raw
-rw-r--r--
5413
nbnxn_gpu_types_common.h
blob
|
blame
|
history
|
raw
-rw-r--r--
55767
nbnxn_grid.cpp
blob
|
blame
|
history
|
raw
-rw-r--r--
4726
nbnxn_grid.h
blob
|
blame
|
history
|
raw
-rw-r--r--
14013
nbnxn_internal.h
blob
|
blame
|
history
|
raw
drwxr-xr-x
-
nbnxn_kernels
tree
|
history
drwxr-xr-x
-
nbnxn_ocl
tree
|
history
-rw-r--r--
15964
nbnxn_pairlist.h
blob
|
blame
|
history
|
raw
-rw-r--r--
160041
nbnxn_search.cpp
blob
|
blame
|
history
|
raw
-rw-r--r--
4061
nbnxn_search.h
blob
|
blame
|
history
|
raw
-rw-r--r--
10378
nbnxn_search_simd_2xnn.h
blob
|
blame
|
history
|
raw
-rw-r--r--
13101
nbnxn_search_simd_4xn.h
blob
|
blame
|
history
|
raw
-rw-r--r--
2491
nbnxn_simd.h
blob
|
blame
|
history
|
raw
-rw-r--r--
24623
nbnxn_tuning.cpp
blob
|
blame
|
history
|
raw
-rw-r--r--
4007
nbnxn_tuning.h
blob
|
blame
|
history
|
raw
-rw-r--r--
3937
nbnxn_util.h
blob
|
blame
|
history
|
raw
-rw-r--r--
78448
ns.cpp
blob
|
blame
|
history
|
raw
-rw-r--r--
4010
ns.h
blob
|
blame
|
history
|
raw
-rw-r--r--
27324
nsgrid.cpp
blob
|
blame
|
history
|
raw
-rw-r--r--
6175
nsgrid.h
blob
|
blame
|
history
|
raw
-rw-r--r--
21210
perf_est.cpp
blob
|
blame
|
history
|
raw
-rw-r--r--
2713
perf_est.h
blob
|
blame
|
history
|
raw
-rw-r--r--
2851
ppforceworkload.h
blob
|
blame
|
history
|
raw
-rw-r--r--
10260
qm_gamess.cpp
blob
|
blame
|
history
|
raw
-rw-r--r--
2317
qm_gamess.h
blob
|
blame
|
history
|
raw
-rw-r--r--
29340
qm_gaussian.cpp
blob
|
blame
|
history
|
raw
-rw-r--r--
2651
qm_gaussian.h
blob
|
blame
|
history
|
raw
-rw-r--r--
8992
qm_mopac.cpp
blob
|
blame
|
history
|
raw
-rw-r--r--
2454
qm_mopac.h
blob
|
blame
|
history
|
raw
-rw-r--r--
11461
qm_orca.cpp
blob
|
blame
|
history
|
raw
-rw-r--r--
1923
qm_orca.h
blob
|
blame
|
history
|
raw
-rw-r--r--
33173
qmmm.cpp
blob
|
blame
|
history
|
raw
-rw-r--r--
6615
qmmm.h
blob
|
blame
|
history
|
raw
-rw-r--r--
4281
rbin.cpp
blob
|
blame
|
history
|
raw
-rw-r--r--
2768
rbin.h
blob
|
blame
|
history
|
raw
-rw-r--r--
8055
resethandler.cpp
blob
|
blame
|
history
|
raw
-rw-r--r--
8321
resethandler.h
blob
|
blame
|
history
|
raw
-rw-r--r--
10855
rf_util.cpp
blob
|
blame
|
history
|
raw
-rw-r--r--
3133
rf_util.h
blob
|
blame
|
history
|
raw
-rw-r--r--
31911
settle.cpp
blob
|
blame
|
history
|
raw
-rw-r--r--
4122
settle.h
blob
|
blame
|
history
|
raw
-rw-r--r--
29584
shake.cpp
blob
|
blame
|
history
|
raw
-rw-r--r--
4852
shake.h
blob
|
blame
|
history
|
raw
-rw-r--r--
47407
shellfc.cpp
blob
|
blame
|
history
|
raw
-rw-r--r--
5179
shellfc.h
blob
|
blame
|
history
|
raw
-rw-r--r--
5381
sighandler.cpp
blob
|
blame
|
history
|
raw
-rw-r--r--
3939
sighandler.h
blob
|
blame
|
history
|
raw
-rw-r--r--
115172
sim_util.cpp
blob
|
blame
|
history
|
raw
-rw-r--r--
6860
sim_util.h
blob
|
blame
|
history
|
raw
-rw-r--r--
5090
simulationsignal.cpp
blob
|
blame
|
history
|
raw
-rw-r--r--
6718
simulationsignal.h
blob
|
blame
|
history
|
raw
-rw-r--r--
10918
splitter.cpp
blob
|
blame
|
history
|
raw
-rw-r--r--
2287
splitter.h
blob
|
blame
|
history
|
raw
-rw-r--r--
11884
stat.cpp
blob
|
blame
|
history
|
raw
-rw-r--r--
8384
stophandler.cpp
blob
|
blame
|
history
|
raw
-rw-r--r--
13605
stophandler.h
blob
|
blame
|
history
|
raw
drwxr-xr-x
-
tests
tree
|
history
-rw-r--r--
9773
tgroup.cpp
blob
|
blame
|
history
|
raw
-rw-r--r--
3089
tgroup.h
blob
|
blame
|
history
|
raw
-rw-r--r--
7807
trajectory_writing.cpp
blob
|
blame
|
history
|
raw
-rw-r--r--
3668
trajectory_writing.h
blob
|
blame
|
history
|
raw
-rw-r--r--
72200
update.cpp
blob
|
blame
|
history
|
raw
-rw-r--r--
13202
update.h
blob
|
blame
|
history
|
raw
-rw-r--r--
28928
updategroups.cpp
blob
|
blame
|
history
|
raw
-rw-r--r--
3651
updategroups.h
blob
|
blame
|
history
|
raw
-rw-r--r--
5722
updategroupscog.cpp
blob
|
blame
|
history
|
raw
-rw-r--r--
7032
updategroupscog.h
blob
|
blame
|
history
|
raw
-rw-r--r--
19301
vcm.cpp
blob
|
blame
|
history
|
raw
-rw-r--r--
4316
vcm.h
blob
|
blame
|
history
|
raw
-rw-r--r--
86572
vsite.cpp
blob
|
blame
|
history
|
raw
-rw-r--r--
7015
vsite.h
blob
|
blame
|
history
|
raw
-rw-r--r--
11613
wall.cpp
blob
|
blame
|
history
|
raw
-rw-r--r--
2539
wall.h
blob
|
blame
|
history
|
raw
-rw-r--r--
5647
wnblist.cpp
blob
|
blame
|
history
|
raw