repo.or.cz
/
gromacs.git
/
search
commit
grep
author
committer
pickaxe
?
search:
re
summary
|
log
|
graphiclog1
|
graphiclog2
|
commit
|
commitdiff
|
tree
|
refs
|
edit
|
fork
first
·
prev
·
next
Use common device context header for OpenCL
2020-09-15
Artem
Zhmurov
Use com
m
on device c
o
ntext head
e
r for OpenCL
commit
|
commitdiff
|
tree
2020-09-15
Paul B
a
uer
Break off
s
o
m
e te
s
ts fr
o
m
mdrun tests
commit
|
commitdiff
|
tree
2020-09-15
M
.
E
r
ic Irrga
n
g
R
e
move outdated wo
r
kar
o
und
.
commit
|
commitdiff
|
tree
2020-09-15
Berk Hess
O
n
ly e
x
t
end Ewald
table wh
e
n necessary
commit
|
commitdiff
|
tree
2020-09-15
E
r
i
k
L
i
ndahl
Enable GMX_G
P
U=SYCL
c
ompiles
commit
|
commitdiff
|
tree
2020-09-15
Alan Gray
Pass devFlags into cr
e
ateSimulationWorklo
a
d replacing
.
.
.
commit
|
commitdiff
|
tree
2020-09-14
M
.
E
r
ic Irrg
a
ng
Refi
n
e the CMakeLists
.
txt for MP
I
gmxa
p
i tests
.
commit
|
commitdiff
|
tree
2020-09-13
Berk Hess
D
e
c
o
uple nsttc
o
uple an
d
nst
p
couple f
r
om
n
stlist
commit
|
commitdiff
|
tree
2020-09-11
A
rtem Zhmurov
Define stub
s
f
or
GP
U
data structures
i
n SYCL
to
m
ak
e
.
.
.
commit
|
commitdiff
|
tree
2020-09-10
Roland Schulz
Fix Vis
u
al Stu
d
io build
commit
|
commitdiff
|
tree
2020-09-10
Roland
S
c
h
ul
z
Simpify CheckpointData
commit
|
commitdiff
|
tree
2020-09-08
Alan Gray
B
ug fix i
n
c
a
l
l
to d
e
viceStreamManager
constructor
commit
|
commitdiff
|
tree
2020-09-08
Pa
s
cal
Me
r
z
Make legacy energy elemen
t
s
use
C
heckpoint
D
a
ta
commit
|
commitdiff
|
tree
2020-09-07
Arte
m
Z
h
muro
v
Acc
e
ss the device sta
t
u
s
directly, rem
o
v
e
the getter
commit
|
commitdiff
|
tree
2020-09-06
Pascal Merz
Prep
a
re l
e
gacy checkp
o
int for modular simulator checkpoin
t
ing
commit
|
commitdiff
|
tree
2020-09-03
Magnus
Lund
b
org
P
ri
n
t lam
b
da sta
t
e
to log file if using
A
W
H fo
r
FEP
.
commit
|
commitdiff
|
tree
2020-09-02
Berk Hess
Enable splitti
n
g of
l
isted interac
t
i
on calculation
commit
|
commitdiff
|
tree
2020-09-02
Gill
e
s Gouaillardet
Fix improved SIMD angles()
commit
|
commitdiff
|
tree
2020-08-31
Paul
B
auer
Merge br
a
nch 'release-
2
020' into
mast
e
r
commit
|
commitdiff
|
tree
2020-08-26
Mark Ab
r
aham
Pe
r
mit
b
uild
w
i
t
h CUDA 11
.
0
commit
|
commitdiff
|
tree
2020-08-26
G
il
l
es Goua
i
llardet
fi
x
check_a
s
sig
n
_interactions_at
o
m()
commit
|
commitdiff
|
tree
2020-08-20
Eri
k
Lindahl
En
a
ble
CI
t
e
sti
n
g of OpenAPI
/ Open
C
L
commit
|
commitdiff
|
tree
2020-08-17
Mark Abraham
Restore use of CUDA 11
.
0 in CI
commit
|
commitdiff
|
tree
2020-08-17
P
aul Baue
r
Fix clang-fo
r
mat
commit
|
commitdiff
|
tree
2020-08-17
Mark Abraham
B
uild fewer
u
n
n
ece
s
sar
y
SIMD kernels in C
I
commit
|
commitdiff
|
tree
2020-08-16
P
as
c
al Merz
Modular simulator: Don'
t
wrap std::function in
unique_ptr
commit
|
commitdiff
|
tree
2020-08-14
Ar
t
em Zhm
u
rov
Fi
x
Dev
i
ceSt
r
eamManager tes
t
s
commit
|
commitdiff
|
tree
2020-08-12
Jeff Ha
m
mond
implement AV
X
-512 second FMA de
t
ection
commit
|
commitdiff
|
tree
2020-08-07
Mark Ab
r
a
h
am
Fix release build warni
n
g
commit
|
commitdiff
|
tree
2020-07-31
M
.
Eric I
r
r
g
ang
Fix some minor typesetting issues
.
commit
|
commitdiff
|
tree
2020-07-31
M
.
Eri
c
Irrgan
g
Improve install docs li
n
ks
.
commit
|
commitdiff
|
tree
2020-07-31
B
e
r
k Hess
M
ove
foreign p
o
tential energy a
c
cumu
l
ation
commit
|
commitdiff
|
tree
2020-07-29
M
.
Eric Irrgang
Use GMX
A
PI CMake option guar
d
for g
m
xapi
t
a
r
get declaration
.
commit
|
commitdiff
|
tree
2020-07-29
K
e
vin Boyd
Fix
u
ndefined behavior flagg
e
d
b
y UBSAN
commit
|
commitdiff
|
tree
2020-07-29
Arte
m
Zhmurov
Re
v
ert c++-
1
7 features that are not supp
o
rted by CUD
A
.
.
.
commit
|
commitdiff
|
tree
2020-07-27
P
a
u
l Bauer
Revert "C
h
a
n
ge builds that use f
a
iling doc
k
er containers"
commit
|
commitdiff
|
tree
2020-07-09
Paul Bauer
Prepa
r
e
f
o
r
GROMACS 20
2
0
.
4
commit
|
commitdiff
|
tree
2020-07-09
Pau
l
Ba
u
er
GROMA
C
S vers
i
on 2
0
2
0
.
3
commit
|
commitdiff
|
tree
2020-07-01
Rolan
d
Schulz
Sim
p
lify
I
terato
r
s
commit
|
commitdiff
|
tree
2020-07-01
Paul
Bauer
Disable fai
l
ing builds fo
r
m
aster branch
commit
|
commitdiff
|
tree
2020-06-26
Pau
l
Bau
e
r
Make DSSP defau
l
t
p
a
t
h
conf
i
gu
r
able
commit
|
commitdiff
|
tree
2020-06-26
R
o
land S
c
hu
l
z
MKL
NULL
-
>nul
l
ptr and remove dead code
commit
|
commitdiff
|
tree
2020-06-25
Ma
r
k
Abraham
Restored the comment
commit
|
commitdiff
|
tree
2020-06-25
Art
e
m Zhm
u
r
o
v
Ma
k
e cl_nbparam into a struct
commit
|
commitdiff
|
tree
2020-06-24
B
e
rk He
s
s
A
dd class Lis
t
edForces
commit
|
commitdiff
|
tree
2020-06-24
B
erk H
e
ss
C
h
ange grompp disres cost t
o
linear
commit
|
commitdiff
|
tree
2020-06-24
Roland Schulz
Fix clFFT build
w
ithout GMX_LOAD_PLUGINS
commit
|
commitdiff
|
tree
2020-06-23
Berk Hess
Add
virtual site wi
t
h
one con
s
tructin
g
ato
m
commit
|
commitdiff
|
tree
2020-06-23
Kev
i
n
Boyd
[WIP
]
Run regression te
s
ts under ASA
N
commit
|
commitdiff
|
tree
2020-06-22
M
.
Eric
Irrgang
R
e
format pairs
.
cpp
commit
|
commitdiff
|
tree
2020-06-22
M
.
Er
i
c
Irr
g
ang
Use Gromacs::gmx t
a
rget to hint gmxapi tests
.
commit
|
commitdiff
|
tree
2020-06-17
Erik Lind
a
hl
Simpl
i
fi
e
d
unif
o
r
m GPU
s
election in CM
a
ke
commit
|
commitdiff
|
tree
2020-06-15
Eri
k
Lindahl
Repl
a
ce trivalue
o
ptions
with plain booleans
commit
|
commitdiff
|
tree
2020-06-12
A
rtem Zhmurov
Replace compile_cpp_as
_
c
u
da(
.
.
.
)
with CUDA runtime
.
.
.
commit
|
commitdiff
|
tree
2020-06-11
Paul Ba
u
er
Fix false initializatio
n
values in gmx hbond
commit
|
commitdiff
|
tree
2020-06-10
Paul Bauer
Proper fix for gmx
d
o_dssp
commit
|
commitdiff
|
tree
2020-06-09
M
.
Eric Irrgang
Compartmen
t
alize
job rules
.
commit
|
commitdiff
|
tree
2020-06-09
Arte
m
Z
h
murov
Make SD stu
f
f p
r
ivate
f
or update
.
c
p
p
commit
|
commitdiff
|
tree
2020-06-09
Artem Zhmuro
v
M
a
ke
S
D
stuf
f
private for updat
e
.
cpp
commit
|
commitdiff
|
tree
2020-06-05
Paul Bauer
Fix
s
egmentat
i
on fa
u
l
t
when reading energy
t
erms
commit
|
commitdiff
|
tree
2020-06-05
B
e
rk
H
ess
R
e
move COM from SETTLE
commit
|
commitdiff
|
tree
2020-06-05
A
r
tem Zhmurov
Make a er
r
or mes
s
age
le
s
s
c
onfusing
commit
|
commitdiff
|
tree
2020-06-05
Paul B
a
u
er
Use
moltype direc
t
ly f
o
r
obtaining residueAtomRan
g
es
commit
|
commitdiff
|
tree
2020-06-04
Pau
l
B
a
uer
A
d
d ability to chose r
e
gre
s
siontes
t
comm
i
t
a
nd branch
commit
|
commitdiff
|
tree
2020-06-04
Terry Mahaffey
Remove th
e
c++14
f
l
a
g for CUDA bui
l
ds on W
i
ndows
.
Thi
s
.
.
.
commit
|
commitdiff
|
tree
2020-06-04
Artem Zhmu
r
ov
Cool quote
commit
|
commitdiff
|
tree
2020-06-03
Erik Lindahl
Remove 'r
e
gist
e
r' s
t
orage class in
c
l
FFT
commit
|
commitdiff
|
tree
2020-06-03
Gi
l
les G
o
uaillardet
non
b
onde
d
-benchmark: ru
n
combrule=none w
h
en
t
he -all
.
.
.
commit
|
commitdiff
|
tree
2020-06-02
Paul Bau
e
r
Ad
d
f
u
nction to
get
r
esid
u
e star
t
and
e
nd
commit
|
commitdiff
|
tree
2020-06-01
Mark Abraham
F
i
x
atomics configure
te
s
t
commit
|
commitdiff
|
tree
2020-05-29
Mark
Abraham
Ma
k
e
C
y
gwin bui
l
d
work
commit
|
commitdiff
|
tree
2020-05-28
M
.
Eric
I
rr
g
ang
R
e
move unu
s
ed (and broken) image from Do
c
ker
i
mag
e
.
.
.
commit
|
commitdiff
|
tree
2020-05-26
Art
e
m Zhmur
o
v
Remove
the dep
e
ndence
o
n Constraints obj
e
ct on t_mdatoms
commit
|
commitdiff
|
tree
2020-05-25
Paul
B
auer
Fix clang
-
t
i
d
y
war
n
ings
commit
|
commitdiff
|
tree
2020-05-23
P
aul B
a
uer
Moder
n
i
z
e
convert-tpr
commit
|
commitdiff
|
tree
2020-05-23
Paul Bauer
Add tests for tool help ou
t
p
ut writing
commit
|
commitdiff
|
tree
2020-05-22
P
a
ul Bau
e
r
A
v
oid par
s
i
n
g of fatalerro
r
.
cpp as lint failure
commit
|
commitdiff
|
tree
2020-05-15
Artem Zhmurov
Unify C
U
D
A and OpenCL
l
ooku
p
-table creation
commit
|
commitdiff
|
tree
2020-05-14
M
.
E
r
i
c Irrg
a
ng
Reduce console
log outp
u
t from samp
l
e_
r
es
t
raint tests
.
commit
|
commitdiff
|
tree
2020-05-14
B
e
rk H
e
s
s
Extract
p
o
stPr
o
cessF
o
rceWit
h
Shift
F
orce
s
(
)
commit
|
commitdiff
|
tree
2020-05-14
Paul
Bau
e
r
Avoid C
I
errors from overlo
a
ding reso
u
rces
commit
|
commitdiff
|
tree
2020-05-12
Be
r
k Hess
Extra
c
t helper forc
e
buffers to
a sep
a
rate cla
s
s
commit
|
commitdiff
|
tree
2020-05-12
B
e
r
k Hes
s
Refactor virtu
a
l
site i
n
terf
a
ce
commit
|
commitdiff
|
tree
2020-05-12
P
a
u
l B
a
ue
r
F
ix archiv
e
buil
d
commit
|
commitdiff
|
tree
2020-05-07
Berk
H
ess
Avo
i
d warning
d
uri
n
g PME tuning
commit
|
commitdiff
|
tree
2020-05-06
Paul Bauer
Merge
b
ranch 'origi
n
/release-2
0
2
0
' into
master
commit
|
commitdiff
|
tree
2020-05-05
Pau
l
Bauer
Fix copyright
commit
|
commitdiff
|
tree
2020-05-04
P
a
ul Bauer
Use test conversi
o
n
scrip
t
from sour
c
e
commit
|
commitdiff
|
tree
2020-05-04
Paul Bau
e
r
F
ix
incorrect heade
r
and linter scrip
t
s
commit
|
commitdiff
|
tree
2020-05-04
P
a
s
cal Merz
C
atch error
s
in
v
-rescale and Parrinel
l
o-Rahman c
h
eckpointing
commit
|
commitdiff
|
tree
2020-05-01
P
a
ul Baue
r
Prepar
e
for 20
2
0
.
3
commit
|
commitdiff
|
tree
2020-04-30
Paul Bauer
GRO
M
ACS vers
i
on 2020
.
2
commit
|
commitdiff
|
tree
2020-04-30
Pa
u
l Bauer
P
rint base commi
t
f
o
r source
l
i
n
ters
commit
|
commitdiff
|
tree
2020-04-30
Paul Bauer
F
i
x incor
r
ect header an
d
linter sc
r
ipts
commit
|
commitdiff
|
tree
2020-04-30
Mark Abraham
R
e
move bundled Fin
d
CUDA
.
c
m
ake
commit
|
commitdiff
|
tree
2020-04-30
Pau
l
Bauer
Di
s
al
l
ow combination of gcc > 9
and IB
M
_
V
SX
commit
|
commitdiff
|
tree
2020-04-30
Mark Abraham
Fix compiler fla
g
r
e
porting
commit
|
commitdiff
|
tree
2020-04-29
Mar
k
Abraham
U
p
date cmake
v
ersion for docs co
n
ta
i
ner
commit
|
commitdiff
|
tree
2020-04-29
Pa
u
l Bauer
Print bas
e
comm
i
t
for source lint
e
rs
commit
|
commitdiff
|
tree
2020-04-29
Pau
l
Bauer
Use
t
e
st con
v
ersio
n
script
from source
commit
|
commitdiff
|
tree
next