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GROMACS 2021 first beta release
2020-10-20
Paul Bauer
GROMACS 2021 first bet
a
release
commit
|
commitdiff
|
tree
2020-10-20
Paul Bauer
Revert
"GROMACS 2021
f
i
rst be
t
a
rele
a
se
"
commit
|
commitdiff
|
tree
2020-10-20
Paul Bauer
GROMA
C
S 2021 fir
s
t beta
r
elease
commit
|
commitdiff
|
tree
2020-10-19
Paul
B
a
u
er
Add releas
e
highlights
commit
|
commitdiff
|
tree
2020-10-19
Pa
u
l
Bauer
Revert "Add mup
a
rser and
CMa
k
e
handling"
commit
|
commitdiff
|
tree
2020-10-19
Eri
k
Li
n
d
ahl
New T
w
itter-based
qu
o
te
commit
|
commitdiff
|
tree
2020-10-19
Alan Gray
Halo exchange unit test for pre-exist
i
n
g
CPU codepath
commit
|
commitdiff
|
tree
2020-10-16
Magn
u
s
Lu
n
dbor
g
When
l
o
ading A
W
H user data do
n
o
t co
n
v
olve the
b
ias
.
.
.
commit
|
commitdiff
|
tree
2020-10-16
Mark
Abrah
a
m
Fixes
for
c
lang 11
commit
|
commitdiff
|
tree
2020-10-15
Andr
e
y Alekseenk
o
Increas
e
tolera
n
ces
f
or
N
BlibTes
t
.
S
p
cMethanolF
o
rc
e
sAreCorre
c
.
.
.
commit
|
commitdiff
|
tree
2020-10-14
Mark Abraham
Fix bonded tests
commit
|
commitdiff
|
tree
2020-10-14
Andrey Alekse
e
nko
Revert
"
CU
D
A
nightly fail
:
Dirty ha
c
k"
commit
|
commitdiff
|
tree
2020-10-13
Joe J
o
rd
a
n
Fix segf
a
u
l
t in pull
readin
g
commit
|
commitdiff
|
tree
2020-10-09
Andr
e
y
Alekseenko
api/
n
blib/test
s
/
integrator
.
cpp:
M
inor changes
suggested by
Paul Bauer
.
commit
|
commitdiff
|
tree
2020-10-09
Artem Zhmurov
Cool quote pick
i
n
g
can freeze
w
h
en hardwar
e
r
andom
.
.
.
commit
|
commitdiff
|
tree
2020-10-09
Christia
n
Blau
Remov
e
dysfun
c
tional QMMM int
e
rface pt5
commit
|
commitdiff
|
tree
2020-10-09
Paul Bauer
Remove und
e
r
t
he
hood editi
n
g of
pdb files
commit
|
commitdiff
|
tree
2020-10-07
Pa
u
l Bauer
Fix download
l
ocation for
r
e
g
ressio
n
tests
commit
|
commitdiff
|
tree
2020-10-07
Andre
y
Alekseenko
mdlib/tests/le
a
pfrog
:
Make GPU tests
more pl
a
tform
.
.
.
commit
|
commitdiff
|
tree
2020-10-07
P
aul Baue
r
Fix SYCL compilation
commit
|
commitdiff
|
tree
2020-10-07
Paul Bauer
Me
r
ge b
r
anch 'origin/releas
e
-2020'
i
nto m
e
r
g
e
-
release
.
.
.
commit
|
commitdiff
|
tree
2020-10-06
Paul Baue
r
Prepare for
G
R
OMACS 2020
.
5
commit
|
commitdiff
|
tree
2020-10-05
M
.
Eric Irrg
a
ng
D
on't override user provide
d
CMAKE_OSX_DEPLOYMENT_TARGET
.
commit
|
commitdiff
|
tree
2020-10-05
P
ascal
M
e
r
z
Fix ForceBuffers co
m
piler warn
i
n
g
commit
|
commitdiff
|
tree
2020-10-02
M
ark Abraham
Clea
n
ed
up C
U
DA compilation
commit
|
commitdiff
|
tree
2020-10-02
Paul
B
a
uer
W
o
rk-around for RDRAND ret
u
r
n
ing -1 on
Ryzen
commit
|
commitdiff
|
tree
2020-10-02
M
.
Eric
Irrg
a
ng
L
e
t gmxapi installatio
n
record t
h
e G
R
O
MACS
library
.
.
.
commit
|
commitdiff
|
tree
2020-10-02
Pau
l
Bauer
R
e
move anonymo
u
s n
a
m
e
space i
n
ARM SVE header
commit
|
commitdiff
|
tree
2020-10-02
Mark Abraham
Update Go
o
g
l
eTest to v1
.
8
.
1
commit
|
commitdiff
|
tree
2020-10-01
Paul
Bauer
F
ix post merge
acceptance
p
ipeline
f
o
r
relea
s
e
-
20
2
0
commit
|
commitdiff
|
tree
2020-10-01
Berk Hes
s
M
o
ve co
m
puteSlo
w
Forces into stepWork
commit
|
commitdiff
|
tree
2020-09-30
Pa
u
l Bauer
Revert "
A
dd new GROMACS
l
o
g
o and
use it
in the manual
.
"
commit
|
commitdiff
|
tree
2020-09-30
Pascal Merz
Fi
x
bug res
e
tt
i
n
g
mdatom
s
mas
s
e
s t
o
lambda=0
s
ta
t
e
commit
|
commitdiff
|
tree
2020-09-30
Pascal Me
r
z
Fix #3694
commit
|
commitdiff
|
tree
2020-09-30
Artem Zhmur
o
v
R
es
t
ore destruc
t
or
for G
p
uTes
t
and
gm
x
_hw_info_t
commit
|
commitdiff
|
tree
2020-09-29
Ar
t
em Zhmurov
Don't us
e
fah_fsync
commit
|
commitdiff
|
tree
2020-09-29
Artem
Zhmurov
R
emov
e
t
w
o-s
t
a
g
e
initialization in
D
eviceStream
commit
|
commitdiff
|
tree
2020-09-29
A
l
an Gray
Re
d
ev
e
lopment of GPU Force Red
u
ction/Buff
e
r Ops
commit
|
commitdiff
|
tree
2020-09-28
Paul Bauer
Ch
a
n
ge
download for regressiontest away from gerrit
commit
|
commitdiff
|
tree
2020-09-28
Giovanni
Bussi
Fix
e
d
inco
r
r
e
ct enum
commit
|
commitdiff
|
tree
2020-09-28
Arte
m
Zhmurov
add detection of CPX
5300 w/
2
FMAs
commit
|
commitdiff
|
tree
2020-09-25
P
aul Bauer
Fix
b
ad l
o
gic in regression
t
es
t
branch sel
e
cti
o
n
commit
|
commitdiff
|
tree
2020-09-24
P
aul Bauer
A
l
low de
p
loy
m
ent of nightly w
e
bpage to serv
e
r
commit
|
commitdiff
|
tree
2020-09-23
Al
a
n
G
ray
Ad
d
regression te
s
ts
f
or gpucomm paths
commit
|
commitdiff
|
tree
2020-09-22
Christi
a
n
B
lau
Ne
l
der
-
Mea
d
downhill simplex op
t
i
m
isation
commit
|
commitdiff
|
tree
2020-09-21
Pa
s
cal M
e
rz
Chec
k
po
i
ntdata DD f
o
llowup
commit
|
commitdiff
|
tree
2020-09-21
Gilles Gou
a
ill
a
rdet
si
m
d/impl_none:
add missing macros
commit
|
commitdiff
|
tree
2020-09-21
Magnus Lundborg
AWH avoi
d
c
on
s
tructor
s
only diff
e
ring in parameter
.
.
.
commit
|
commitdiff
|
tree
2020-09-21
Artem Zhmurov
Do not run PinnedMemoryCheckerTest when th
e
re
a
r
e
no
.
.
.
commit
|
commitdiff
|
tree
2020-09-20
And
r
ey Alekseenko
Add NVIDI
A
GPU compatibili
t
y check, followin
g
issue
.
.
.
commit
|
commitdiff
|
tree
2020-09-20
Artem Zhmurov
Set active d
e
vic
e
when
t
he device
s
tream manage
r
is
.
.
.
commit
|
commitdiff
|
tree
2020-09-20
Artem
Z
h
m
urov
Al
l
ow using old
e
nvironment
var
i
ables, but print deprecation
.
.
.
commit
|
commitdiff
|
tree
2020-09-18
Be
r
k Hess
Re
m
ove
c
ut
o
ff_sc
h
eme
f
r
om
t
_forcerec and in
t
eraction_co
n
st_t
commit
|
commitdiff
|
tree
2020-09-17
A
r
tem Zhmurov
Rem
o
ve the CPU har
d
ware co
n
text
f
r
o
m the general
list
.
.
.
commit
|
commitdiff
|
tree
2020-09-16
Mark
Abrah
a
m
Activa
t
e
A
M
D OpenCL bu
i
ld i
n
releas
e
m
a
trix
commit
|
commitdiff
|
tree
2020-09-16
Paul Bauer
Break off some test
s
from mdrun
tests
commit
|
commitdiff
|
tree
2020-09-16
C
h
r
i
stian
B
l
au
Extend user docs on
affine
transformations for
d
ensitie
s
commit
|
commitdiff
|
tree
2020-09-16
Pascal Merz
Implement modular
c
h
eckpointi
n
g
commit
|
commitdiff
|
tree
2020-09-15
Artem Zhmurov
Use
common device co
n
t
ext
header for Open
C
L
commit
|
commitdiff
|
tree
2020-09-15
P
a
ul
B
aue
r
Break off some tests f
r
om m
d
run te
s
ts
commit
|
commitdiff
|
tree
2020-09-15
M
.
Eric Ir
r
gang
Re
m
ove outdated w
o
rkar
o
un
d
.
commit
|
commitdiff
|
tree
2020-09-15
Berk He
s
s
O
nly e
x
ten
d
Ewald table when nec
e
ssary
commit
|
commitdiff
|
tree
2020-09-15
Erik Lindahl
Ena
b
le GMX_GPU=SYCL compi
l
es
commit
|
commitdiff
|
tree
2020-09-15
P
a
ul
Bauer
Fix missing include fo
r
MS
V
C b
u
i
l
d
commit
|
commitdiff
|
tree
2020-09-15
Alan Gr
a
y
P
a
ss devFlags
into createSimulationWorkload
replacing
.
.
.
commit
|
commitdiff
|
tree
2020-09-14
M
.
Eric
Irrg
a
ng
Refine the CMakeLi
s
ts
.
txt for MPI gmxapi tests
.
commit
|
commitdiff
|
tree
2020-09-13
Be
r
k Hess
Dec
o
uple nst
t
couple and
nstpcouple from nstli
s
t
commit
|
commitdiff
|
tree
2020-09-11
Artem
Z
h
murov
Define stubs for GPU data struc
t
ures in SY
C
L to
m
ake
.
.
.
commit
|
commitdiff
|
tree
2020-09-10
R
o
land Schulz
F
ix Visu
a
l Studio b
u
ild
commit
|
commitdiff
|
tree
2020-09-10
Roland
S
chul
z
Simpify Che
c
kpoint
D
ata
commit
|
commitdiff
|
tree
2020-09-08
Alan Gray
Bug f
i
x in c
a
ll
t
o
device
S
treamManager cons
t
ructor
commit
|
commitdiff
|
tree
2020-09-08
Pascal Merz
Make lega
c
y
energy elements use C
h
eckpoin
t
D
ata
commit
|
commitdiff
|
tree
2020-09-07
Arte
m
Zhmurov
A
cce
s
s the device st
a
tus directly, remove
t
he getter
commit
|
commitdiff
|
tree
2020-09-06
P
ascal Merz
Prepare lega
c
y
checkpoint fo
r
modular s
i
mulator
c
heckpointing
commit
|
commitdiff
|
tree
2020-09-03
Magnus Lundborg
Print la
m
b
d
a state to log file if using AWH for
FEP
.
commit
|
commitdiff
|
tree
2020-09-02
B
erk Hess
Ena
b
le splitt
i
ng
o
f listed interactio
n
calculation
commit
|
commitdiff
|
tree
2020-09-02
Gilles Goua
i
l
l
ardet
Fix
improved
S
IMD
angl
e
s
()
commit
|
commitdiff
|
tree
2020-08-31
Paul
Bauer
Me
r
ge
branch 'release-2020'
into m
a
ster
commit
|
commitdiff
|
tree
2020-08-26
Mark Abra
h
am
Perm
i
t
bu
i
ld
w
i
t
h
CUDA 11
.
0
commit
|
commitdiff
|
tree
2020-08-26
G
ill
e
s Goua
i
llarde
t
fix c
h
eck_
a
s
s
i
g
n_inter
a
c
t
ion
s
_atom()
commit
|
commitdiff
|
tree
2020-08-20
Erik Lindahl
Enable CI testin
g
of OpenAPI / OpenCL
commit
|
commitdiff
|
tree
2020-08-17
Mark Ab
r
a
h
am
Restor
e
use of CUDA
1
1
.
0
i
n
CI
commit
|
commitdiff
|
tree
2020-08-17
Paul Bauer
Fix cl
a
n
g
-f
o
r
m
at
commit
|
commitdiff
|
tree
2020-08-17
Mark Abraham
Bui
l
d fewer
u
nn
e
cessary SIMD kernels in CI
commit
|
commitdiff
|
tree
2020-08-16
P
a
sc
a
l
Merz
Modular simulator: Don't
wrap s
t
d::function
in
u
nique_ptr
commit
|
commitdiff
|
tree
2020-08-14
Ar
t
em
Zhmur
o
v
Fix Dev
i
ceStrea
m
M
anager tests
commit
|
commitdiff
|
tree
2020-08-12
Jeff H
a
mm
o
nd
imple
m
ent AVX-512 s
e
cond
FMA detect
i
on
commit
|
commitdiff
|
tree
2020-08-07
Mark Abraham
Fix
rel
e
ase bui
l
d
warnin
g
commit
|
commitdiff
|
tree
2020-07-31
M
.
Eric
I
rrgang
F
ix some m
i
nor typesetting issues
.
commit
|
commitdiff
|
tree
2020-07-31
M
.
E
ric Irr
g
a
n
g
Impro
v
e install docs
l
inks
.
commit
|
commitdiff
|
tree
2020-07-31
Berk Hess
M
o
v
e foreign potential e
n
e
rgy a
c
cumulation
commit
|
commitdiff
|
tree
2020-07-29
M
.
Eric Irrgang
Us
e
GMX
A
PI CMake
option
guar
d
f
o
r gmxapi target dec
l
aration
.
commit
|
commitdiff
|
tree
2020-07-29
Kevin B
o
yd
Fix
undefined behavior flagged
b
y UBSA
N
commit
|
commitdiff
|
tree
2020-07-29
Artem Zhmuro
v
Revert
c
++-1
7
f
eatures
tha
t
are
n
ot supported by CUDA
.
.
.
commit
|
commitdiff
|
tree
2020-07-27
Paul
B
auer
R
e
vert
"Change buil
d
s that use f
a
il
i
ng
d
ocker containers"
commit
|
commitdiff
|
tree
2020-07-09
Paul
B
auer
Prepare for GROMACS 2020
.
4
commit
|
commitdiff
|
tree
2020-07-09
Paul
Bauer
G
R
OMACS v
e
rsion 20
2
0
.
3
commit
|
commitdiff
|
tree
2020-07-01
Roland Schulz
Simp
l
ify Iterators
commit
|
commitdiff
|
tree
2020-07-01
Pa
u
l
Bauer
Disable
failing builds for
m
aster branch
commit
|
commitdiff
|
tree
2020-06-26
Paul B
a
uer
M
a
k
e DSSP defau
l
t pa
t
h confi
g
u
rab
l
e
commit
|
commitdiff
|
tree
next