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Fix SYCL compilation
2020-10-07
P
a
ul Baue
r
Fix S
Y
CL compilatio
n
commit
|
commitdiff
|
tree
2020-10-07
Paul
Bauer
Merge branch
'
origin/rel
e
ase-2020' in
t
o m
e
r
g
e-rele
a
s
e
.
.
.
commit
|
commitdiff
|
tree
2020-10-06
Pa
u
l
B
auer
P
repare for
G
ROMACS
2020
.
5
commit
|
commitdiff
|
tree
2020-10-05
M
.
Eric Irrga
n
g
D
on't override
u
ser pr
o
v
i
ded
CMAKE_OS
X
_D
E
PL
O
YMENT_TARGET
.
commit
|
commitdiff
|
tree
2020-10-05
Pascal
Merz
F
ix Fo
r
ce
B
u
ffers compiler war
n
ing
commit
|
commitdiff
|
tree
2020-10-02
Mark Abraha
m
Cleaned up CUDA compilati
o
n
commit
|
commitdiff
|
tree
2020-10-02
Paul Bauer
W
ork-ar
o
und for RDRAND returning -1 on Ryzen
commit
|
commitdiff
|
tree
2020-10-02
M
.
Eric
Irrgang
Let gmxap
i
installatio
n
re
c
ord the GR
O
MACS
l
i
b
rary
.
.
.
commit
|
commitdiff
|
tree
2020-10-02
Paul Bauer
R
emove anonymous namespac
e
in
A
RM SVE
header
commit
|
commitdiff
|
tree
2020-10-02
Mar
k
Abraham
Update
GoogleTest to v1
.
8
.
1
commit
|
commitdiff
|
tree
2020-10-01
Paul Bauer
F
i
x
p
o
st merge a
c
ceptan
c
e pipeline for release-2
0
2
0
commit
|
commitdiff
|
tree
2020-10-01
Berk Hess
M
ove com
p
uteSl
o
wForce
s
into stepWork
commit
|
commitdiff
|
tree
2020-09-30
P
aul
Ba
u
er
Revert "A
d
d new GR
O
MACS l
o
go and use it in the manual
.
"
commit
|
commitdiff
|
tree
2020-09-30
Pascal Merz
Fix bug resetting mdatoms masse
s
to lambda=0 state
commit
|
commitdiff
|
tree
2020-09-30
Pascal Merz
F
i
x
#36
9
4
commit
|
commitdiff
|
tree
2020-09-30
Artem Zhmurov
Restore d
e
structor fo
r
GpuTes
t
a
n
d gm
x
_
h
w_
i
nfo
_
t
commit
|
commitdiff
|
tree
2020-09-29
Artem
Z
hmurov
Don't use f
a
h_
f
sy
n
c
commit
|
commitdiff
|
tree
2020-09-29
Artem Zhmurov
Remove two-stage initialization i
n
D
e
viceStream
commit
|
commitdiff
|
tree
2020-09-29
Alan Gray
Redevelopme
n
t of GPU Force Reduction/Buffer O
p
s
commit
|
commitdiff
|
tree
2020-09-28
Pau
l
Bau
e
r
Chan
g
e download f
o
r regres
s
iontes
t
a
w
ay from g
e
rrit
commit
|
commitdiff
|
tree
2020-09-28
Giov
a
nni Bussi
Fixed incor
r
ect enum
commit
|
commitdiff
|
tree
2020-09-28
A
rt
e
m Zhmuro
v
add de
t
ect
i
on of CPX 5300 w/
2FMAs
commit
|
commitdiff
|
tree
2020-09-25
P
a
ul
Bauer
F
ix bad l
o
g
ic in re
g
re
s
siontest br
a
nch s
e
l
e
ction
commit
|
commitdiff
|
tree
2020-09-24
Paul
B
auer
Al
l
ow deploym
e
nt of nightly webpage to ser
v
er
commit
|
commitdiff
|
tree
2020-09-23
A
l
an Gray
A
d
d regr
e
ssion test
s
f
or gpucomm pa
t
hs
commit
|
commitdiff
|
tree
2020-09-22
Christi
a
n Blau
Nelder-Mead downh
i
ll simplex op
t
imisation
commit
|
commitdiff
|
tree
2020-09-21
Pascal Merz
Checkpointdat
a
DD followup
commit
|
commitdiff
|
tree
2020-09-21
Gilles Gouailla
r
det
simd/
i
mpl_n
o
ne: add missing
macros
commit
|
commitdiff
|
tree
2020-09-21
Magnus Lundborg
AWH avoi
d
c
onstruc
t
ors only diffe
r
ing in para
m
e
t
er
.
.
.
commit
|
commitdiff
|
tree
2020-09-21
Artem Zhmurov
Do not
r
un PinnedMemoryCheckerTest
when there are no
.
.
.
commit
|
commitdiff
|
tree
2020-09-20
Andrey Al
e
ks
e
enko
Add NVIDI
A
GPU com
p
ati
b
i
l
ity check,
f
o
llo
w
ing
i
ssu
e
.
.
.
commit
|
commitdiff
|
tree
2020-09-20
Artem Zhmurov
Set ac
t
ive device
w
hen the device str
e
am manager is
.
.
.
commit
|
commitdiff
|
tree
2020-09-20
Artem
Z
hm
u
rov
Allow using old
e
n
vironme
n
t varia
b
les, but print d
e
precat
i
on
.
.
.
commit
|
commitdiff
|
tree
2020-09-18
Berk Hess
Re
m
ove cu
t
off_scheme from t_for
c
erec
a
nd interaction
_
const_t
commit
|
commitdiff
|
tree
2020-09-17
Artem Zh
m
urov
Remove
t
he CPU hardware
c
ontext from the g
e
neral list
.
.
.
commit
|
commitdiff
|
tree
2020-09-16
Mark
A
braham
Activate A
M
D OpenCL bui
l
d in
r
elease
m
a
t
r
ix
commit
|
commitdiff
|
tree
2020-09-16
Pau
l
Baue
r
Break of
f
some tests from m
d
run t
e
sts
commit
|
commitdiff
|
tree
2020-09-16
Christian Blau
E
xtend user doc
s
on
affine transf
o
rma
t
ions for densities
commit
|
commitdiff
|
tree
2020-09-16
Pa
s
cal
M
er
z
I
m
plement mod
u
lar check
p
oi
n
ting
commit
|
commitdiff
|
tree
2020-09-15
Artem Zhmurov
Use common device cont
e
xt header for
O
p
e
nCL
commit
|
commitdiff
|
tree
2020-09-15
P
a
ul Bauer
B
reak of
f
s
o
m
e
t
ests f
r
om mdr
u
n te
s
ts
commit
|
commitdiff
|
tree
2020-09-15
M
.
Eric
Irrgang
R
emove outdated workaround
.
commit
|
commitdiff
|
tree
2020-09-15
Berk Hess
Onl
y
e
xtend Ewald table when neces
s
a
r
y
commit
|
commitdiff
|
tree
2020-09-15
Eri
k
Lind
a
hl
E
nable GMX_GPU=SY
C
L compiles
commit
|
commitdiff
|
tree
2020-09-15
Pa
u
l Bauer
Fix missing include
f
or M
S
VC b
u
ild
commit
|
commitdiff
|
tree
2020-09-15
A
lan Gray
Pass
d
evFla
g
s int
o
createSimulat
i
onWorkloa
d
r
eplacing
.
.
.
commit
|
commitdiff
|
tree
2020-09-14
M
.
Eric Irr
g
ang
Refi
n
e the CMakeLists
.
txt
f
o
r
MPI
gmxapi tests
.
commit
|
commitdiff
|
tree
2020-09-13
Ber
k
Hess
Decouple n
s
ttcouple and
n
stp
c
ouple from
n
stli
s
t
commit
|
commitdiff
|
tree
2020-09-11
Ar
t
em Zhmurov
D
e
fine
s
tubs for GPU
d
a
ta structures in SY
C
L to make
.
.
.
commit
|
commitdiff
|
tree
2020-09-10
Ro
l
and Sc
h
ulz
Fix Vi
s
ual Studio build
commit
|
commitdiff
|
tree
2020-09-10
Roland S
c
hul
z
Sim
p
ify C
h
eckpointDa
t
a
commit
|
commitdiff
|
tree
2020-09-08
Ala
n
Gray
Bug fix in call to de
v
ic
e
StreamManage
r
c
o
n
s
tr
u
ctor
commit
|
commitdiff
|
tree
2020-09-08
Pascal M
e
r
z
M
a
k
e
leg
a
c
y energy el
e
ments use
Checkpo
i
ntData
commit
|
commitdiff
|
tree
2020-09-07
A
rtem Zhmurov
Ac
c
e
s
s the devi
c
e status dir
e
ctly, remove the getter
commit
|
commitdiff
|
tree
2020-09-06
P
ascal
M
e
rz
Prepa
r
e legacy ch
e
ckpoint for modular si
m
ulato
r
checkpointin
g
commit
|
commitdiff
|
tree
2020-09-03
Magnus Lundborg
P
rint lam
b
da stat
e
t
o
log fi
l
e i
f
usin
g
AWH for
F
EP
.
commit
|
commitdiff
|
tree
2020-09-02
B
e
rk Hess
Enable
split
t
ing of listed interaction
calcula
t
ion
commit
|
commitdiff
|
tree
2020-09-02
Gill
e
s G
o
u
aillardet
Fix
improved
SIMD angles()
commit
|
commitdiff
|
tree
2020-08-31
P
a
ul Bauer
Merge
branch 'release-
2
020' into master
commit
|
commitdiff
|
tree
2020-08-26
Mark Abraham
Permit
build with CUDA 11
.
0
commit
|
commitdiff
|
tree
2020-08-26
Gilles Gouaillarde
t
fix
c
h
eck_assign_intera
c
tio
n
s_atom()
commit
|
commitdiff
|
tree
2020-08-20
E
r
ik Lindahl
Enable CI testing of Ope
n
API / OpenCL
commit
|
commitdiff
|
tree
2020-08-17
Mark Abraham
Restore use of CUDA 11
.
0 in CI
commit
|
commitdiff
|
tree
2020-08-17
Paul Bauer
F
i
x
c
la
n
g-f
o
rmat
commit
|
commitdiff
|
tree
2020-08-17
Mark
Abraham
Build f
e
wer unnece
s
sary SIMD kernels in CI
commit
|
commitdiff
|
tree
2020-08-16
Pas
c
al Merz
Modular sim
u
lator: Don't wr
a
p s
t
d::function in uniq
u
e_ptr
commit
|
commitdiff
|
tree
2020-08-14
Ar
t
em Z
h
mu
r
o
v
Fix De
v
iceSt
r
e
amManager
tests
commit
|
commitdiff
|
tree
2020-08-12
Jef
f
Hammo
n
d
implement AVX-512 second FM
A
detection
commit
|
commitdiff
|
tree
2020-08-07
M
ark Abr
a
ham
F
ix release bui
l
d warning
commit
|
commitdiff
|
tree
2020-07-31
M
.
Er
i
c Irrgang
Fix
s
o
me
m
inor
types
e
tting iss
u
es
.
commit
|
commitdiff
|
tree
2020-07-31
M
.
E
r
ic Irrgang
Impro
v
e install
d
ocs links
.
commit
|
commitdiff
|
tree
2020-07-31
B
e
rk Hess
Move foreign potential energy accum
u
lation
commit
|
commitdiff
|
tree
2020-07-29
M
.
Eric I
r
rgang
Use GMXAPI CMake opti
o
n guard for gmxapi targe
t
d
eclaration
.
commit
|
commitdiff
|
tree
2020-07-29
Kev
i
n Boyd
Fix undef
i
ned
b
ehavior flagged by UBSAN
commit
|
commitdiff
|
tree
2020-07-29
Artem Zhmurov
Revert c++-17 f
e
atures that are not support
e
d by CUDA
.
.
.
commit
|
commitdiff
|
tree
2020-07-27
Paul Bauer
Re
v
ert "Change b
u
il
d
s that use failin
g
docker con
t
ain
e
rs"
commit
|
commitdiff
|
tree
2020-07-09
Paul Ba
u
er
Pre
p
are for GR
O
MAC
S
2020
.
4
commit
|
commitdiff
|
tree
2020-07-09
Pau
l
Bauer
GROMACS version 20
2
0
.
3
commit
|
commitdiff
|
tree
2020-07-01
R
oland S
c
hulz
Simplif
y
Iterators
commit
|
commitdiff
|
tree
2020-07-01
Pau
l
Bauer
D
i
sable fa
i
li
n
g
buil
d
s for maste
r
branch
commit
|
commitdiff
|
tree
2020-06-26
Pa
u
l Bauer
M
a
ke DSSP defaul
t
path configurable
commit
|
commitdiff
|
tree
2020-06-26
Ro
l
and
Sch
u
lz
MKL NULL->nu
l
l
p
tr and re
m
ove dead code
commit
|
commitdiff
|
tree
2020-06-25
Mark Abraham
Resto
r
ed the comment
commit
|
commitdiff
|
tree
2020-06-25
Ar
t
em Z
h
m
urov
Make c
l
_nbp
a
r
am into a struct
commit
|
commitdiff
|
tree
2020-06-24
Berk Hess
Add
c
l
as
s
ListedForces
commit
|
commitdiff
|
tree
2020-06-24
B
e
rk Hess
Change gr
o
mp
p
d
i
sres cost to linear
commit
|
commitdiff
|
tree
2020-06-24
Roland Schulz
Fix clFFT build without GMX_LOAD_PLUGINS
commit
|
commitdiff
|
tree
2020-06-23
B
erk
Hess
Ad
d
virtual site with one c
o
nstructing
a
tom
commit
|
commitdiff
|
tree
2020-06-23
Kevin Boyd
[WIP] Run regress
i
o
n
t
e
sts under ASAN
commit
|
commitdiff
|
tree
2020-06-22
M
.
Eric Irrgang
Reformat
p
air
s
.
cpp
commit
|
commitdiff
|
tree
2020-06-22
M
.
Eric Irr
g
ang
Use Gromacs::
g
mx target to hint gmxapi tests
.
commit
|
commitdiff
|
tree
2020-06-17
Erik Lindahl
Simplified unifor
m
GPU se
l
ec
t
ion in
C
Make
commit
|
commitdiff
|
tree
2020-06-15
E
r
ik Lindahl
Replace
t
ri
v
a
l
ue o
p
t
ion
s
with plain b
o
o
leans
commit
|
commitdiff
|
tree
2020-06-12
Artem Zh
m
urov
Rep
l
ace compile_c
p
p_a
s
_
cuda(
.
.
.
) with
CUDA run
t
im
e
.
.
.
commit
|
commitdiff
|
tree
2020-06-11
Paul Bauer
F
ix
false initiali
z
a
t
ion va
l
ues
i
n gmx hbond
commit
|
commitdiff
|
tree
2020-06-10
Paul
Bauer
Proper fix
for gmx do_dssp
commit
|
commitdiff
|
tree
2020-06-09
M
.
Er
i
c
I
rrg
a
ng
C
o
mpartmentalize job rule
s
.
commit
|
commitdiff
|
tree
2020-06-09
Artem Zh
m
urov
Ma
k
e SD stuff
p
rivate for update
.
cp
p
commit
|
commitdiff
|
tree
2020-06-09
Artem
Z
hmurov
Mak
e
SD stuff
p
r
ivate for update
.
cpp
commit
|
commitdiff
|
tree
2020-06-05
Paul
Bauer
Fix se
g
mentation f
a
ult w
h
en
re
a
ding ener
g
y
terms
commit
|
commitdiff
|
tree
next