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GROMACS 2021 first beta release
2020-10-20
Paul Bauer
G
R
OMAC
S
2021 first bet
a
releas
e
commit
|
commitdiff
|
tree
2020-10-20
Pau
l
Bauer
Re
v
ert "GROMAC
S
2021 first beta release"
commit
|
commitdiff
|
tree
2020-10-20
Paul
Baue
r
GROMACS 2021 first
b
eta
re
l
ease
commit
|
commitdiff
|
tree
2020-10-19
Paul Bauer
A
dd
r
e
lease highlights
commit
|
commitdiff
|
tree
2020-10-19
Paul
B
aue
r
Reve
r
t "Add mupa
r
ser a
n
d CMake han
d
ling
"
commit
|
commitdiff
|
tree
2020-10-19
Erik
L
i
ndahl
New Twi
t
t
er-b
a
sed quote
commit
|
commitdiff
|
tree
2020-10-19
Alan Gray
Halo exch
a
ng
e
uni
t
t
est for
pre-existing CP
U
codepa
t
h
commit
|
commitdiff
|
tree
2020-10-16
Magnus Lundborg
W
hen loading AWH user data
d
o not convolve
t
he bia
s
.
.
.
commit
|
commitdiff
|
tree
2020-10-16
Mark
Abraham
Fixe
s
for clang 11
commit
|
commitdiff
|
tree
2020-10-15
Andrey Ale
k
s
e
enko
Increase toler
a
nces
f
o
r
N
Blib
T
e
s
t
.
Spc
M
ethanolF
o
r
c
esAreCorre
c
.
.
.
commit
|
commitdiff
|
tree
2020-10-14
Ma
r
k
Abr
a
h
a
m
Fix bonded tests
commit
|
commitdiff
|
tree
2020-10-14
Andrey Alekseenko
Revert "C
U
D
A night
l
y
fail: Dirty
h
ack
"
commit
|
commitdiff
|
tree
2020-10-13
Joe Jor
d
an
Fix segfault in pull reading
commit
|
commitdiff
|
tree
2020-10-09
Andr
e
y A
l
e
kseenko
api/nblib/tests
/
int
e
grator
.
cpp: Minor c
h
ange
s
commit
|
commitdiff
|
tree
2020-10-09
Art
e
m
Z
hmurov
Cool quote picking can free
z
e when
h
ard
w
are rand
o
m
.
.
.
commit
|
commitdiff
|
tree
2020-10-09
Christian Blau
Remove d
y
sf
u
nction
a
l QMM
M
int
e
rf
a
ce pt5
commit
|
commitdiff
|
tree
2020-10-09
Paul
Bauer
Remove under
t
he hood edi
t
ing
of pdb files
commit
|
commitdiff
|
tree
2020-10-07
Paul Bauer
Fix download location for regressiontes
t
s
commit
|
commitdiff
|
tree
2020-10-07
Andrey Alekseenk
o
md
l
ib/test
s
/leapfro
g
: Make GPU tests mo
r
e pl
a
t
f
orm
.
.
.
commit
|
commitdiff
|
tree
2020-10-07
Pa
u
l
B
aue
r
Fix S
Y
CL co
m
p
i
l
ation
commit
|
commitdiff
|
tree
2020-10-07
P
a
ul Bauer
Merge branch 'o
r
igin/rel
e
ase-2020' int
o
merge-release
.
.
.
commit
|
commitdiff
|
tree
2020-10-06
Paul Bauer
Prepare for
GROMA
C
S 2
0
2
0
.
5
commit
|
commitdiff
|
tree
2020-10-05
M
.
Eric Irrg
a
n
g
Don't override user
p
rovided
CMAKE_OSX_DEP
L
O
Y
MENT_TARG
E
T
.
commit
|
commitdiff
|
tree
2020-10-05
Pascal
M
erz
Fix ForceBuffers compiler
w
arni
n
g
commit
|
commitdiff
|
tree
2020-10-02
Mark Abraham
Clea
n
ed up CU
D
A
com
p
il
a
ti
o
n
commit
|
commitdiff
|
tree
2020-10-02
Paul Bauer
Work
-
around for RDRAND re
t
u
r
ni
n
g
-
1 on
Ryzen
commit
|
commitdiff
|
tree
2020-10-02
M
.
Eric Irrga
n
g
Let
gmxapi i
n
stallation record th
e
G
R
OMACS libra
r
y
.
.
.
commit
|
commitdiff
|
tree
2020-10-02
P
aul Bauer
Remove ano
n
y
mous
n
amespace
in ARM SVE
h
e
a
der
commit
|
commitdiff
|
tree
2020-10-02
Mark Abra
h
am
Up
d
ate GoogleTes
t
to v1
.
8
.
1
commit
|
commitdiff
|
tree
2020-10-01
Paul Bauer
Fi
x
post merg
e
a
c
ceptance
p
i
peline for
r
elease-2020
commit
|
commitdiff
|
tree
2020-10-01
Berk He
s
s
M
ove c
o
mput
e
S
l
owF
o
r
c
e
s
into stepW
o
rk
commit
|
commitdiff
|
tree
2020-09-30
Paul B
a
uer
Revert "Add new
G
ROMACS
logo and
u
se it in the
m
anual
.
"
commit
|
commitdiff
|
tree
2020-09-30
Pas
c
al M
e
r
z
Fix bug resetting
m
datoms masses to lambda=0 state
commit
|
commitdiff
|
tree
2020-09-30
P
ascal
Merz
Fix #36
9
4
commit
|
commitdiff
|
tree
2020-09-30
Artem Zh
m
urov
Restore destruc
t
o
r
f
or
G
puTest and gmx_h
w
_info_
t
commit
|
commitdiff
|
tree
2020-09-29
Art
e
m
Z
hmurov
Don't us
e
fah_f
s
ync
commit
|
commitdiff
|
tree
2020-09-29
Artem
Z
hmurov
Remove two-sta
g
e
i
n
i
t
ializa
t
ion in
D
eviceS
t
r
eam
commit
|
commitdiff
|
tree
2020-09-29
Alan Gray
Re
d
e
v
elo
p
ment of
GPU Force Reduction/Buffer Ops
commit
|
commitdiff
|
tree
2020-09-28
Paul Bauer
Change down
l
oad for regr
e
ssiontest awa
y
f
rom gerrit
commit
|
commitdiff
|
tree
2020-09-28
Giovanni Bussi
Fixed incor
r
ect enum
commit
|
commitdiff
|
tree
2020-09-28
Artem Z
h
mur
o
v
a
d
d
de
t
ectio
n
o
f
CPX 5300 w/
2
F
MAs
commit
|
commitdiff
|
tree
2020-09-25
P
aul Bauer
F
i
x
bad logic in regressionte
s
t branch selectio
n
commit
|
commitdiff
|
tree
2020-09-24
Paul Bau
e
r
Allow depl
o
yment of nigh
t
ly webp
a
ge to server
commit
|
commitdiff
|
tree
2020-09-23
Alan Gray
Add regressi
o
n tests for gpucomm
p
at
h
s
commit
|
commitdiff
|
tree
2020-09-22
Christian
B
l
au
Ne
l
der-Mead
do
w
nhill simpl
e
x optimisation
commit
|
commitdiff
|
tree
2020-09-21
Pascal Merz
Checkpo
i
ntdata D
D
follo
w
up
commit
|
commitdiff
|
tree
2020-09-21
G
illes Go
u
aillardet
s
i
md/impl_none: add missi
n
g
m
a
cros
commit
|
commitdiff
|
tree
2020-09-21
Mag
n
us Lund
b
org
AWH avoid constructo
r
s
o
nly differing in p
a
ramete
r
.
.
.
commit
|
commitdiff
|
tree
2020-09-21
Artem
Z
hmurov
Do
not run Pinned
M
emoryCheckerTest when
there are no
.
.
.
commit
|
commitdiff
|
tree
2020-09-20
A
nd
r
e
y Al
e
k
s
eenko
Ad
d
NVIDIA GPU compatibility check
,
fo
l
lo
w
ing issue
.
.
.
commit
|
commitdiff
|
tree
2020-09-20
Artem
Zhmu
r
ov
Se
t
active devi
c
e when t
h
e de
v
ice stream manager is
.
.
.
commit
|
commitdiff
|
tree
2020-09-20
Artem
Zhmu
r
ov
Allow using old environment variables, but
p
r
int
d
e
p
recation
.
.
.
commit
|
commitdiff
|
tree
2020-09-18
Berk Hess
Re
m
ove c
u
toff_
s
chem
e
fr
o
m
t_forcerec and interaction_
c
onst_t
commit
|
commitdiff
|
tree
2020-09-17
Artem Zhm
u
rov
R
e
move
t
he CPU
h
ardwa
r
e
context fr
o
m t
h
e
general list
.
.
.
commit
|
commitdiff
|
tree
2020-09-16
Mark
Abraha
m
Activat
e
AMD OpenCL
b
ui
l
d in re
l
ease matrix
commit
|
commitdiff
|
tree
2020-09-16
P
a
ul Bauer
Break o
f
f some tests
from mdrun tests
commit
|
commitdiff
|
tree
2020-09-16
C
h
ristian
Blau
Exten
d
user docs
on affin
e
transfor
m
ations for densities
commit
|
commitdiff
|
tree
2020-09-16
Pascal Merz
Im
p
l
e
ment modular checkp
o
inting
commit
|
commitdiff
|
tree
2020-09-15
Artem Zhmu
r
ov
Use
common device context
h
eader
f
o
r O
p
e
n
CL
commit
|
commitdiff
|
tree
2020-09-15
Pau
l
Bauer
Brea
k
off some te
s
ts fr
o
m mdrun test
s
commit
|
commitdiff
|
tree
2020-09-15
M
.
Eric I
r
rgang
Remove ou
t
dated workaround
.
commit
|
commitdiff
|
tree
2020-09-15
Berk Hess
Only
extend
E
w
ald table when
necessary
commit
|
commitdiff
|
tree
2020-09-15
Eri
k
Lindahl
Enable GMX_GPU=SY
C
L
com
p
iles
commit
|
commitdiff
|
tree
2020-09-15
Paul Bauer
Fix missin
g
inc
l
ud
e
for MSVC
build
commit
|
commitdiff
|
tree
2020-09-15
Al
a
n
Gray
Pass devFlags into creat
e
Sim
u
lationWo
r
kload
r
ep
l
aci
n
g
.
.
.
commit
|
commitdiff
|
tree
2020-09-14
M
.
Eric I
r
rgang
R
e
fine the CMakeL
i
st
s
.
t
xt for MPI gm
x
api tes
t
s
.
commit
|
commitdiff
|
tree
2020-09-13
B
e
rk Hess
Decouple nstt
c
ouple
a
nd nstpcouple from
n
s
tlist
commit
|
commitdiff
|
tree
2020-09-11
Artem Zhmurov
D
efine stubs for GPU d
a
ta
s
tructures in SYCL to
make
.
.
.
commit
|
commitdiff
|
tree
2020-09-10
Ro
l
and Schul
z
Fix Visual St
u
dio build
commit
|
commitdiff
|
tree
2020-09-10
Roland Schulz
S
i
m
p
if
y
Checkpo
i
ntData
commit
|
commitdiff
|
tree
2020-09-08
Alan Gr
a
y
B
u
g
fix i
n
cal
l
t
o
d
e
vi
c
eStreamManager constructor
commit
|
commitdiff
|
tree
2020-09-08
Pascal Merz
Make legacy ener
g
y elemen
t
s use Che
c
kpoin
t
Data
commit
|
commitdiff
|
tree
2020-09-07
Artem Zh
m
urov
A
c
cess th
e
dev
i
ce
s
tatus directl
y
, re
m
ove
t
he g
e
t
t
er
commit
|
commitdiff
|
tree
2020-09-06
Pascal Merz
Prepare l
e
gacy checkpoint
for modular simul
a
tor checkpoi
n
ting
commit
|
commitdiff
|
tree
2020-09-03
Magn
u
s Lundborg
P
r
int l
a
mb
d
a
s
tate to log
f
ile if
using A
W
H for FE
P
.
commit
|
commitdiff
|
tree
2020-09-02
Berk
Hess
Enable splitt
i
ng of
l
isted
i
n
teraction calculation
commit
|
commitdiff
|
tree
2020-09-02
Gil
l
es Go
u
aill
a
rdet
F
ix improved SIMD ang
l
e
s()
commit
|
commitdiff
|
tree
2020-08-31
Paul Bauer
Merge bra
n
c
h
'rel
e
ase-202
0
' into master
commit
|
commitdiff
|
tree
2020-08-26
Mark Abraham
Pe
r
mit b
u
i
l
d with CUDA
1
1
.
0
commit
|
commitdiff
|
tree
2020-08-26
Gilles Gouaillardet
fix check_assign
_
i
nt
e
ractions
_
atom(
)
commit
|
commitdiff
|
tree
2020-08-20
Erik
L
indahl
Enable CI testing of O
p
enAPI / OpenCL
commit
|
commitdiff
|
tree
2020-08-17
Mar
k
Abraham
Re
s
tore use of C
U
DA
11
.
0
in CI
commit
|
commitdiff
|
tree
2020-08-17
Paul
B
a
u
er
Fix
clang-format
commit
|
commitdiff
|
tree
2020-08-17
Mark
Abra
h
a
m
Bu
i
ld
few
e
r unnece
s
s
a
ry SIMD kernels in
CI
commit
|
commitdiff
|
tree
2020-08-16
Pascal Merz
Modu
l
ar simulator: Don't wrap
std::functi
o
n in unique_ptr
commit
|
commitdiff
|
tree
2020-08-14
Artem Zhmurov
Fix DeviceS
t
rea
m
Mana
g
er tests
commit
|
commitdiff
|
tree
2020-08-12
Jeff Ha
m
mond
implemen
t
A
V
X-
5
12 secon
d
FMA detection
commit
|
commitdiff
|
tree
2020-08-07
M
a
rk A
b
raham
Fix re
l
ease build warning
commit
|
commitdiff
|
tree
2020-07-31
M
.
Eric
Irrgang
F
ix som
e
minor type
s
etting issue
s
.
commit
|
commitdiff
|
tree
2020-07-31
M
.
Eric Irrg
a
ng
Improve install docs links
.
commit
|
commitdiff
|
tree
2020-07-31
Berk Hess
Move
f
o
r
e
ign potential energy
accumulation
commit
|
commitdiff
|
tree
2020-07-29
M
.
Eric Irrgang
U
se
G
MXAPI
C
M
a
ke option
g
ua
r
d
for gmxapi target
d
eclaration
.
commit
|
commitdiff
|
tree
2020-07-29
Kev
i
n
Boyd
Fix un
d
efined behavio
r
flag
g
ed
b
y UB
S
AN
commit
|
commitdiff
|
tree
2020-07-29
A
r
te
m
Zhm
u
rov
R
e
vert c++-17 features that
a
re no
t
su
p
p
o
r
ted by CUDA
.
.
.
commit
|
commitdiff
|
tree
2020-07-27
Paul
B
a
u
e
r
Re
v
ert "
C
hange
b
uilds that use failing docker
c
on
t
ainers"
commit
|
commitdiff
|
tree
2020-07-09
Pa
u
l
Bauer
Prepare
for
G
ROMACS 2020
.
4
commit
|
commitdiff
|
tree
2020-07-09
Paul
B
auer
GROM
A
CS versi
o
n 202
0
.
3
commit
|
commitdiff
|
tree
2020-07-01
R
o
land Schulz
Simplify
I
terators
commit
|
commitdiff
|
tree
2020-07-01
Paul
Bauer
Di
s
able fa
i
l
in
g
b
u
ilds for master bran
c
h
commit
|
commitdiff
|
tree
2020-06-26
Paul Baue
r
Ma
k
e DSS
P
de
f
ault pat
h
configurab
l
e
commit
|
commitdiff
|
tree
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