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Remove the CPU hardware context from the general list of test hardware contexts
2020-09-17
Artem
Z
hmurov
Re
m
ove the CPU hardw
a
re context
f
rom th
e
general lis
t
.
.
.
commit
|
commitdiff
|
tree
2020-09-16
Mark
Abr
a
ham
Activate AMD
O
pe
n
CL build in re
l
ease matrix
commit
|
commitdiff
|
tree
2020-09-16
Christian Blau
Ex
t
end user docs on affine transformati
o
ns
f
or densit
i
es
commit
|
commitdiff
|
tree
2020-09-16
Pascal
Merz
I
mplement modul
a
r check
p
oin
t
ing
commit
|
commitdiff
|
tree
2020-09-15
Artem Zh
m
u
rov
Use c
o
mmon device c
o
ntex
t
header f
o
r
OpenCL
commit
|
commitdiff
|
tree
2020-09-15
Paul Bauer
Break of
f
s
o
me tests from mdrun tests
commit
|
commitdiff
|
tree
2020-09-15
M
.
Eric Irrgang
R
emove outdated wo
r
k
a
roun
d
.
commit
|
commitdiff
|
tree
2020-09-15
Berk H
e
s
s
Only ext
e
nd Ew
a
l
d
tab
l
e when
necessary
commit
|
commitdiff
|
tree
2020-09-15
E
r
ik Lindahl
Enable GMX_
G
PU=SYCL compiles
commit
|
commitdiff
|
tree
2020-09-15
A
lan Gray
Pass devF
l
a
gs into createSimulationWorkl
o
ad replaci
n
g
.
.
.
commit
|
commitdiff
|
tree
2020-09-14
M
.
E
ric Irrg
a
ng
Refine the
C
Mak
e
List
s
.
tx
t
f
or
M
PI g
m
xapi
tests
.
commit
|
commitdiff
|
tree
2020-09-13
Berk
H
ess
Dec
o
uple nsttcou
p
le and nst
p
couple
f
rom nstlist
commit
|
commitdiff
|
tree
2020-09-11
Artem Zhmurov
Define stubs for GPU dat
a
structures in SY
C
L to
make
.
.
.
commit
|
commitdiff
|
tree
2020-09-10
R
oland Schu
l
z
F
i
x
V
isual S
t
udio build
commit
|
commitdiff
|
tree
2020-09-10
Roland
S
chulz
Simpify CheckpointData
commit
|
commitdiff
|
tree
2020-09-08
A
la
n
G
r
ay
Bug fix i
n
ca
l
l
to deviceStreamManager cons
t
ructor
commit
|
commitdiff
|
tree
2020-09-08
Pasc
a
l Merz
Make le
g
acy energy el
e
me
n
ts use Checkp
o
intDat
a
commit
|
commitdiff
|
tree
2020-09-07
Artem
Z
h
murov
Access the device stat
u
s directly,
remove t
h
e getter
commit
|
commitdiff
|
tree
2020-09-06
Pascal Merz
Prepare legacy checkpoint for
modular simulator checkpo
i
nting
commit
|
commitdiff
|
tree
2020-09-03
Magnus Lundborg
Prin
t
lambda state to log file
if using AWH for FEP
.
commit
|
commitdiff
|
tree
2020-09-02
Berk Hess
Enable splitting of li
s
ted interaction calculation
commit
|
commitdiff
|
tree
2020-09-02
G
illes Gouaillar
d
et
Fix improved SIM
D
angles()
commit
|
commitdiff
|
tree
2020-08-31
Pa
u
l Bauer
Merge bra
n
ch 'release-2020' into maste
r
commit
|
commitdiff
|
tree
2020-08-26
Mark Abraham
Permit build with CUDA 11
.
0
commit
|
commitdiff
|
tree
2020-08-26
G
i
lles
Gouaillardet
fix check
_
assig
n
_in
t
eractions
_
atom()
commit
|
commitdiff
|
tree
2020-08-20
E
rik Lindahl
Enable
C
I test
i
ng of OpenAPI /
OpenCL
commit
|
commitdiff
|
tree
2020-08-17
M
ark Abra
h
am
Restore
u
se
of C
U
DA 11
.
0 i
n
CI
commit
|
commitdiff
|
tree
2020-08-17
Pa
u
l B
a
uer
Fix clang-format
commit
|
commitdiff
|
tree
2020-08-17
M
ark Abraham
Bu
i
ld f
e
wer unne
c
e
s
s
a
r
y SIMD kernel
s
in CI
commit
|
commitdiff
|
tree
2020-08-16
Pascal Merz
Modular simula
t
or: Don't wra
p
std
:
:func
t
ion in
u
nique_ptr
commit
|
commitdiff
|
tree
2020-08-14
Artem Zhmurov
Fix DeviceS
t
reamManage
r
tests
commit
|
commitdiff
|
tree
2020-08-12
Jeff
H
a
m
m
on
d
impl
e
ment AV
X
-512 sec
o
nd FMA detection
commit
|
commitdiff
|
tree
2020-08-07
Mark Abraham
Fix relea
s
e build warning
commit
|
commitdiff
|
tree
2020-07-31
M
.
E
r
i
c
I
rr
g
a
n
g
Fi
x
some minor types
e
ttin
g
issues
.
commit
|
commitdiff
|
tree
2020-07-31
M
.
Eric Irrgang
Impr
o
ve inst
a
ll d
o
cs
l
i
n
k
s
.
commit
|
commitdiff
|
tree
2020-07-31
Berk Hess
Move
foreign
p
otential energy accumulation
commit
|
commitdiff
|
tree
2020-07-29
M
.
Eric Irrgang
U
s
e GMX
A
PI CMake
option gua
r
d for gmxapi target d
e
c
l
aration
.
commit
|
commitdiff
|
tree
2020-07-29
Kevin
B
oyd
Fi
x
undefined beha
v
ior flagged by UBSAN
commit
|
commitdiff
|
tree
2020-07-29
Ar
t
e
m Zhmurov
Rever
t
c++-
1
7 features that are not supported by CUDA
.
.
.
commit
|
commitdiff
|
tree
2020-07-27
Paul Bau
e
r
Re
v
ert "Change
b
uil
d
s that use f
a
iling docker
containers"
commit
|
commitdiff
|
tree
2020-07-09
Paul Baue
r
Prepare for GR
O
M
AC
S
2
02
0
.
4
commit
|
commitdiff
|
tree
2020-07-09
Paul Bauer
GROMACS versio
n
2
0
20
.
3
commit
|
commitdiff
|
tree
2020-07-01
Roland Schul
z
Simpl
i
fy Iterators
commit
|
commitdiff
|
tree
2020-07-01
Paul
Bauer
Disa
b
le f
a
iling builds
f
or ma
s
ter branch
commit
|
commitdiff
|
tree
2020-06-26
Paul Bauer
Make DSSP defau
l
t path
configurabl
e
commit
|
commitdiff
|
tree
2020-06-26
Roland Schulz
MKL
NU
L
L->nullptr and remove
dead code
commit
|
commitdiff
|
tree
2020-06-25
Mark Abraham
Restored the c
o
mment
commit
|
commitdiff
|
tree
2020-06-25
Artem Zhm
u
rov
M
a
ke
c
l_nbparam into a struct
commit
|
commitdiff
|
tree
2020-06-24
Be
r
k Hes
s
A
d
d cla
s
s
L
istedFo
r
ces
commit
|
commitdiff
|
tree
2020-06-24
B
erk Hess
Change g
r
o
m
pp
disres cost to l
i
near
commit
|
commitdiff
|
tree
2020-06-24
Rola
n
d Schulz
Fix clFFT
buil
d
without GMX_LOAD_PLUG
I
NS
commit
|
commitdiff
|
tree
2020-06-23
Ber
k
H
ess
Add virtual
s
ite with one constr
u
cting atom
commit
|
commitdiff
|
tree
2020-06-23
K
evin Boy
d
[WIP] Run
regression tests under ASAN
commit
|
commitdiff
|
tree
2020-06-22
M
.
Eric Irrgang
Reformat pairs
.
cpp
commit
|
commitdiff
|
tree
2020-06-22
M
.
Eric Irrgan
g
Use Gromacs::gmx target to
h
i
nt gmxapi tests
.
commit
|
commitdiff
|
tree
2020-06-17
Erik Lindahl
S
i
mplified uniform
GPU
s
e
lectio
n
in
CMake
commit
|
commitdiff
|
tree
2020-06-15
Er
i
k Lindahl
R
e
place trivalu
e
option
s
w
ith plain bool
e
ans
commit
|
commitdiff
|
tree
2020-06-12
Ar
t
em
Zhmuro
v
Repl
a
c
e
compile_cpp_as_
c
uda(
.
.
.
)
w
i
th CUDA runtim
e
.
.
.
commit
|
commitdiff
|
tree
2020-06-11
Paul Baue
r
F
i
x
f
alse in
i
tialization values
i
n g
m
x hb
o
nd
commit
|
commitdiff
|
tree
2020-06-10
Paul
B
au
e
r
Proper fix f
o
r g
m
x
do_dssp
commit
|
commitdiff
|
tree
2020-06-09
M
.
Eric Irrgang
C
ompartmenta
l
ize job rules
.
commit
|
commitdiff
|
tree
2020-06-09
Art
e
m Zhmurov
Make SD stu
f
f private for upda
t
e
.
cpp
commit
|
commitdiff
|
tree
2020-06-09
Artem Zhmurov
Make
SD s
t
u
f
f private for upd
a
te
.
cpp
commit
|
commitdiff
|
tree
2020-06-05
P
a
ul
B
auer
Fix
s
egmentatio
n
fault when reading
e
n
ergy te
r
ms
commit
|
commitdiff
|
tree
2020-06-05
Berk He
s
s
Remove COM from
SETT
L
E
commit
|
commitdiff
|
tree
2020-06-05
Artem Zhmurov
Make a
error messag
e
le
s
s confus
i
ng
commit
|
commitdiff
|
tree
2020-06-05
Paul Bauer
Use mol
t
yp
e
d
i
rect
l
y
f
or obtaining residu
e
AtomRange
s
commit
|
commitdiff
|
tree
2020-06-04
Paul Bauer
Add ability to chose regressiontest c
o
mmit
a
nd
b
r
an
c
h
commit
|
commitdiff
|
tree
2020-06-04
T
erry Mahaffey
Remove the
c
++14 flag fo
r
CUDA builds on
W
indows
.
This
.
.
.
commit
|
commitdiff
|
tree
2020-06-04
Arte
m
Zh
m
ur
o
v
C
ool q
u
ote
commit
|
commitdiff
|
tree
2020-06-03
E
rik L
i
ndah
l
Remove 'register' st
o
rage class in clFFT
commit
|
commitdiff
|
tree
2020-06-03
G
i
l
les G
o
uaillar
d
e
t
nonbonded-benchmark
:
run combr
u
l
e
=none whe
n
t
he -all
.
.
.
commit
|
commitdiff
|
tree
2020-06-02
Paul
Bauer
A
d
d
f
u
n
ction to get
r
e
s
idue
start and end
commit
|
commitdiff
|
tree
2020-06-01
Mar
k
A
braham
Fix atomics configure
test
commit
|
commitdiff
|
tree
2020-05-29
M
a
rk Abraham
Make
Cygwin build
w
ork
commit
|
commitdiff
|
tree
2020-05-28
M
.
Eric Ir
r
gang
Remove unu
s
ed
(and bro
k
en) image fro
m
Docker i
m
age
.
.
.
commit
|
commitdiff
|
tree
2020-05-26
Artem Zhmuro
v
Rem
o
ve
t
h
e
d
epen
d
ence o
n
Constraints
object on t_mdatoms
commit
|
commitdiff
|
tree
2020-05-25
Paul Bauer
Fix clang
-
tidy
w
a
rn
i
n
g
s
commit
|
commitdiff
|
tree
2020-05-23
Paul B
a
uer
Mo
d
ernize co
n
vert-tpr
commit
|
commitdiff
|
tree
2020-05-23
Paul
B
a
uer
Ad
d
tests fo
r
to
o
l help output writing
commit
|
commitdiff
|
tree
2020-05-22
Pa
u
l B
a
uer
Avoid parsing
o
f fatalerr
o
r
.
cpp as lint failure
commit
|
commitdiff
|
tree
2020-05-15
Artem Z
h
murov
Unify
C
UD
A
and
O
pe
n
CL lookup-table creation
commit
|
commitdiff
|
tree
2020-05-14
M
.
E
r
ic Irrgang
Reduce console log output fro
m
sample
_
restra
i
nt tests
.
commit
|
commitdiff
|
tree
2020-05-14
Berk Hess
Extract p
o
stPro
c
essFo
r
ce
W
i
thShiftFor
c
es()
commit
|
commitdiff
|
tree
2020-05-14
P
aul Bauer
Avoid CI
e
rrors from overloading
r
esources
commit
|
commitdiff
|
tree
2020-05-12
B
e
rk Hess
Ex
t
ract
h
elpe
r
f
orce b
u
ffers to a separate class
commit
|
commitdiff
|
tree
2020-05-12
Be
r
k Hess
Refa
c
to
r
virtua
l
site i
n
t
e
rface
commit
|
commitdiff
|
tree
2020-05-12
Paul
Bau
e
r
Fix arch
i
ve buil
d
commit
|
commitdiff
|
tree
2020-05-07
Berk Hess
A
void
w
arning during
PME t
u
n
ing
commit
|
commitdiff
|
tree
2020-05-06
Paul
Baue
r
Merge bra
n
ch
'
o
rigin/rel
e
ase-2020' i
n
to master
commit
|
commitdiff
|
tree
2020-05-05
Pa
u
l Bauer
Fi
x
copyrig
h
t
commit
|
commitdiff
|
tree
2020-05-04
Paul Bauer
Use test c
o
nve
r
sion script
f
r
om
source
commit
|
commitdiff
|
tree
2020-05-04
Paul Bauer
Fi
x
incorr
e
c
t
heade
r
and lint
e
r
scri
p
t
s
commit
|
commitdiff
|
tree
2020-05-04
Pascal Merz
Ca
t
ch errors in
v-
r
e
s
c
a
le an
d
P
arrin
e
llo-Rahman che
c
kp
o
inting
commit
|
commitdiff
|
tree
2020-05-01
Paul Bauer
Prepare
f
or 2020
.
3
commit
|
commitdiff
|
tree
2020-04-30
Paul Bauer
GR
O
MACS v
e
rsion 2020
.
2
commit
|
commitdiff
|
tree
2020-04-30
Paul Bauer
P
r
i
nt ba
s
e commit for source linte
r
s
commit
|
commitdiff
|
tree
2020-04-30
Paul Baue
r
Fix
i
ncor
r
ect
h
eade
r
a
n
d
linter
scripts
commit
|
commitdiff
|
tree
2020-04-30
M
a
rk Abrah
a
m
Remove bun
d
led FindCUDA
.
cmake
commit
|
commitdiff
|
tree
2020-04-30
Paul Bauer
D
i
sallow combinat
i
on
of gcc > 9 and IBM_
V
SX
commit
|
commitdiff
|
tree
next