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Use the correct CI script for sample_restraint jobs.
2020-10-27
M
.
Eric Irrgang
Use the correct CI script f
o
r samp
l
e_restrain
t
job
s
.
commit
|
commitdiff
|
tree
2020-10-27
M
.
Eric Ir
r
gang
Normalize FindMPI hints
.
commit
|
commitdiff
|
tree
2020-10-27
M
.
Eric Irrgang
Clarify behavio
r
o
f
LegacyMd
r
unO
p
tions
.
commit
|
commitdiff
|
tree
2020-10-26
Roland Sch
u
lz
Make
inst
a
ll-guide MPI consistent
commit
|
commitdiff
|
tree
2020-10-26
A
rtem Zh
m
ur
o
v
Clear
con
s
t
r
aints RMSD value
s
upo
n
do
m
ains re
s
e
t
commit
|
commitdiff
|
tree
2020-10-22
M
.
E
r
ic I
r
rga
n
g
Use updated
CI
p
ipeline rul
e
s
for Python
package tests
.
commit
|
commitdiff
|
tree
2020-10-22
Art
e
m Zhm
u
r
ov
Fi
x
formatting of the authors
l
ist
commit
|
commitdiff
|
tree
2020-10-21
Szilárd Páll
Add missing c
y
cle
counting fo
r
GPU
halo exchange
c
a
lls
commit
|
commitdiff
|
tree
2020-10-20
M
.
Eric I
r
rgang
Upda
t
e g
m
xapi version details
.
commit
|
commitdiff
|
tree
2020-10-20
Paul Bauer
Merge
branch 'origin/release-20
2
0
' into merge-rele
a
s
e
.
.
.
commit
|
commitdiff
|
tree
2020-10-20
Szil
á
rd P
á
ll
Allow gcc-9 on Power
9
commit
|
commitdiff
|
tree
2020-10-20
Paul
B
au
e
r
Update CI rules f
o
r
r
el
e
a
s
e-2021
commit
|
commitdiff
|
tree
2020-10-20
Paul
B
auer
GRO
M
A
C
S
2
021 first beta release
commit
|
commitdiff
|
tree
2020-10-20
Pau
l
Bauer
Revert "G
R
OMACS 2021 first be
t
a
r
elease
"
commit
|
commitdiff
|
tree
2020-10-20
Pau
l
B
auer
GROMACS 2021 f
i
r
st beta
r
el
e
ase
commit
|
commitdiff
|
tree
2020-10-19
Paul Bauer
Add release highlights
commit
|
commitdiff
|
tree
2020-10-19
Paul Bau
e
r
Revert
"
Add mupar
s
er
a
nd CMake handl
i
n
g
"
commit
|
commitdiff
|
tree
2020-10-19
Er
i
k Lindahl
New Twi
t
ter-based quote
commit
|
commitdiff
|
tree
2020-10-19
Ala
n
Gray
Halo
e
xcha
n
ge unit
te
s
t
f
or pre-exi
s
tin
g
CP
U
codepath
commit
|
commitdiff
|
tree
2020-10-16
Mag
n
us Lundborg
When
loadin
g
AWH user d
a
t
a
do not con
v
olve the b
i
a
s
.
.
.
commit
|
commitdiff
|
tree
2020-10-16
Mark Abrah
a
m
Fixes for clang 11
commit
|
commitdiff
|
tree
2020-10-15
A
n
drey A
l
eksee
n
ko
Increas
e
t
o
l
eranc
e
s for NBlibT
e
st
.
Sp
c
M
e
tha
n
olForcesAre
C
orrec
.
.
.
commit
|
commitdiff
|
tree
2020-10-14
Ma
r
k
Abraham
Fix bonded
tests
commit
|
commitdiff
|
tree
2020-10-14
A
n
drey Alekseenko
Revert "CUDA
n
ightly fa
i
l: Dirty hack"
commit
|
commitdiff
|
tree
2020-10-13
Paul Baue
r
Fix mis
s
in
g
copyright and relea
s
e notes
commit
|
commitdiff
|
tree
2020-10-13
Joe Jordan
Fi
x
segfault in
pul
l
r
eading
commit
|
commitdiff
|
tree
2020-10-09
Andrey Alekseenko
api/nblib/tests/integrator
.
c
p
p: M
i
nor chan
g
es
suggested by
Paul Bauer
.
commit
|
commitdiff
|
tree
2020-10-09
Artem
Z
h
murov
Coo
l
q
u
ote
picking can
freeze when hardware rand
o
m
.
.
.
commit
|
commitdiff
|
tree
2020-10-09
Chris
t
ian Blau
Remove d
y
sfunctional QMMM i
n
terfac
e
p
t5
commit
|
commitdiff
|
tree
2020-10-09
Paul Bauer
Remove und
e
r
t
he hood
e
diting of pdb files
commit
|
commitdiff
|
tree
2020-10-07
Paul Bauer
Fix download
l
ocation for regre
s
sion
t
es
t
s
commit
|
commitdiff
|
tree
2020-10-07
Andrey Alekseenko
m
d
lib/tests/leapfro
g
: Make GPU tests m
o
re platform
.
.
.
commit
|
commitdiff
|
tree
2020-10-07
Paul Bauer
Fix
S
YCL compi
l
ation
commit
|
commitdiff
|
tree
2020-10-07
P
aul Ba
u
er
Me
r
ge branch 'orig
i
n
/
release-2020' into merge-release
.
.
.
commit
|
commitdiff
|
tree
2020-10-06
Paul
Bauer
Prep
a
re for GROMACS 2020
.
5
commit
|
commitdiff
|
tree
2020-10-05
M
.
Eric Irrgang
D
on't o
v
erride
user prov
i
de
d
CMAK
E
_OSX_DEP
L
OYMENT
_
TARGE
T
.
commit
|
commitdiff
|
tree
2020-10-05
P
a
scal Merz
Fix F
o
rceBuffe
r
s com
p
iler wa
r
ning
commit
|
commitdiff
|
tree
2020-10-02
Mar
k
Abraham
Cleaned up CUDA compi
l
ati
o
n
commit
|
commitdiff
|
tree
2020-10-02
P
au
l
Bauer
Work-aro
u
nd for RDRAN
D
retu
r
ning -1 on Ryz
e
n
commit
|
commitdiff
|
tree
2020-10-02
M
.
E
r
i
c Irrgan
g
Let gmxapi
installa
t
ion record the GR
O
MAC
S
librar
y
.
.
.
commit
|
commitdiff
|
tree
2020-10-02
P
au
l
Bauer
Remo
v
e
anonymous namespace
i
n
A
R
M SVE header
commit
|
commitdiff
|
tree
2020-10-02
Mark Abraham
Update GoogleTest
t
o v1
.
8
.
1
commit
|
commitdiff
|
tree
2020-10-01
Pau
l
Ba
u
e
r
F
ix post merge acceptance pip
e
line for release-2020
commit
|
commitdiff
|
tree
2020-10-01
Ber
k
Hess
M
ove computeSlowForces
i
nt
o
step
W
ork
commit
|
commitdiff
|
tree
2020-09-30
Paul
Bauer
Revert
"
Ad
d
ne
w
GROMACS logo and
use
i
t in
t
he manual
.
"
commit
|
commitdiff
|
tree
2020-09-30
Pascal
M
erz
Fix bu
g
r
esetting mdat
o
ms masses to lambda=0 s
t
ate
commit
|
commitdiff
|
tree
2020-09-30
Pasca
l
Merz
Fix #3694
commit
|
commitdiff
|
tree
2020-09-30
Artem Zhmurov
Res
t
ore d
e
structor for
GpuTest and
gmx_hw_info_t
commit
|
commitdiff
|
tree
2020-09-29
Art
e
m Zhmuro
v
Don't use
fah_fsync
commit
|
commitdiff
|
tree
2020-09-29
Artem Zhmuro
v
R
emove two
-
s
t
a
g
e
initialization
in
D
eviceStream
commit
|
commitdiff
|
tree
2020-09-29
Alan
G
ray
Redevelopment
o
f GPU Fo
r
ce Reduct
i
on/Buffer Ops
commit
|
commitdiff
|
tree
2020-09-28
Paul Bauer
Change download f
o
r regre
s
siontest a
w
ay
f
r
o
m gerr
i
t
commit
|
commitdiff
|
tree
2020-09-28
Giovanni Bussi
Fixe
d
incorrect enum
commit
|
commitdiff
|
tree
2020-09-28
A
rtem Zhmurov
add d
e
tection of CPX 5300 w/ 2FMAs
commit
|
commitdiff
|
tree
2020-09-25
Paul Baue
r
F
ix bad log
i
c in regres
s
i
on
t
est branch sele
c
t
ion
commit
|
commitdiff
|
tree
2020-09-24
Pau
l
Ba
u
er
A
l
low
d
eployment of ni
g
htly webpage to serv
e
r
commit
|
commitdiff
|
tree
2020-09-23
Alan Gra
y
Add re
g
ression
t
es
t
s
f
o
r
g
pucom
m
p
a
ths
commit
|
commitdiff
|
tree
2020-09-22
Christia
n
Blau
Nel
d
er-Mead downhill
si
m
plex o
p
timisation
commit
|
commitdiff
|
tree
2020-09-21
Pascal Merz
C
h
eck
p
oint
d
a
ta DD foll
o
wup
commit
|
commitdiff
|
tree
2020-09-21
Gilles Gouaillar
d
et
simd/impl_none: add mis
s
ing macros
commit
|
commitdiff
|
tree
2020-09-21
Magnu
s
Lundborg
AWH
avo
i
d constructors only differing in paramet
e
r
.
.
.
commit
|
commitdiff
|
tree
2020-09-21
Ar
t
em Z
h
murov
D
o
n
ot
run Pinned
M
emoryC
h
eckerTe
s
t
w
he
n
th
e
re are n
o
.
.
.
commit
|
commitdiff
|
tree
2020-09-20
And
r
ey
A
l
ekse
e
nko
Add
N
VIDI
A
GPU c
o
m
p
at
i
b
i
lity
c
heck, following issue
.
.
.
commit
|
commitdiff
|
tree
2020-09-20
Artem Zh
m
urov
S
et active d
e
vice
when the
device stre
a
m
manager is
.
.
.
commit
|
commitdiff
|
tree
2020-09-20
Artem
Z
h
m
u
r
ov
Allow
u
sing
o
ld
en
v
ironment variables, b
u
t
p
r
int
d
e
p
recation
.
.
.
commit
|
commitdiff
|
tree
2020-09-18
Berk
H
ess
Remove cut
o
ff_scheme from
t
_forcerec and interacti
o
n_c
o
nst_t
commit
|
commitdiff
|
tree
2020-09-17
Ar
t
e
m Zh
m
u
r
ov
Remove
the CPU hardware context from the general l
i
st
.
.
.
commit
|
commitdiff
|
tree
2020-09-16
M
ark Abraham
Ac
t
ivate AMD Op
e
nCL build in release matrix
commit
|
commitdiff
|
tree
2020-09-16
Paul
Bauer
Break off some tests
f
ro
m
md
r
u
n
tests
commit
|
commitdiff
|
tree
2020-09-16
Christian
Blau
E
xtend user
docs
o
n
affine t
r
ansformat
i
ons
f
o
r densities
commit
|
commitdiff
|
tree
2020-09-16
Pa
s
cal Merz
Implem
e
n
t
modu
l
a
r ch
e
ckpoint
i
ng
commit
|
commitdiff
|
tree
2020-09-15
Artem Z
h
mur
o
v
Use c
o
mmon device c
o
ntext header fo
r
O
p
en
C
L
commit
|
commitdiff
|
tree
2020-09-15
Paul Bauer
Break
o
f
f s
o
me
t
ests from md
r
un te
s
t
s
commit
|
commitdiff
|
tree
2020-09-15
M
.
Eric Irrgang
R
emove out
d
ated workaround
.
commit
|
commitdiff
|
tree
2020-09-15
Berk He
s
s
O
n
l
y extend Ewald
t
abl
e
when neces
s
ary
commit
|
commitdiff
|
tree
2020-09-15
Eri
k
Li
n
dahl
Enable GMX_GPU=SYCL compi
l
es
commit
|
commitdiff
|
tree
2020-09-15
Paul Bauer
Fix
m
issing include for MSVC
build
commit
|
commitdiff
|
tree
2020-09-15
Alan Gray
Pass devFlags into
createSi
m
ula
t
ionWo
r
kload replac
i
ng
.
.
.
commit
|
commitdiff
|
tree
2020-09-14
M
.
Er
i
c Irrgan
g
Ref
i
n
e the CMakeL
i
sts
.
t
x
t for M
P
I g
m
xapi te
s
ts
.
commit
|
commitdiff
|
tree
2020-09-13
Be
r
k H
e
ss
Decouple ns
t
t
c
ouple
a
nd
nstpcouple
f
rom nstlist
commit
|
commitdiff
|
tree
2020-09-11
Artem Zhmurov
Define stubs for GPU da
t
a
structu
r
es
in SYCL to m
a
ke
.
.
.
commit
|
commitdiff
|
tree
2020-09-10
R
o
l
and Schulz
F
i
x Visual Studio build
commit
|
commitdiff
|
tree
2020-09-10
Roland Schulz
S
impify Check
p
ointDa
t
a
commit
|
commitdiff
|
tree
2020-09-08
Alan Gray
Bug fi
x
in
call
t
o d
e
v
i
ceStr
e
amManager constr
u
ctor
commit
|
commitdiff
|
tree
2020-09-08
Pascal Merz
Make legacy
energy elem
e
n
t
s us
e
CheckpointDa
t
a
commit
|
commitdiff
|
tree
2020-09-07
Artem
Zhmurov
Access
the
device stat
u
s
directly, remove t
h
e getter
commit
|
commitdiff
|
tree
2020-09-06
Pascal Merz
Prepare legacy
c
h
ec
k
point for mod
u
lar simulato
r
checkpointing
commit
|
commitdiff
|
tree
2020-09-03
M
agnus Lu
n
dborg
P
rint lambda state t
o
lo
g
file if usi
n
g AWH for
FE
P
.
commit
|
commitdiff
|
tree
2020-09-02
B
erk Hes
s
Enable splitting of
listed in
t
eracti
o
n calculation
commit
|
commitdiff
|
tree
2020-09-02
Gill
e
s
Gou
a
il
l
arde
t
Fix
imp
r
oved S
I
MD a
n
gle
s
()
commit
|
commitdiff
|
tree
2020-08-31
Paul Ba
u
er
M
erge branc
h
'rel
e
ase-2020' in
t
o
m
a
s
ter
commit
|
commitdiff
|
tree
2020-08-26
Mark Ab
r
aham
P
ermit build w
i
th CUD
A
11
.
0
commit
|
commitdiff
|
tree
2020-08-26
Gilles
G
o
u
ai
l
lar
d
et
fix
c
h
ec
k
_assign
_
interactions
_
atom()
commit
|
commitdiff
|
tree
2020-08-20
Er
i
k Lindahl
Enable CI testing of
O
penAPI / OpenCL
commit
|
commitdiff
|
tree
2020-08-17
Mark Abraham
Restore use of CUD
A
11
.
0 in C
I
commit
|
commitdiff
|
tree
2020-08-17
Paul B
a
uer
Fix clang-fo
r
mat
commit
|
commitdiff
|
tree
2020-08-17
Mark Abraham
Build f
e
w
e
r unnecessary SIMD kernels in CI
commit
|
commitdiff
|
tree
2020-08-16
Pa
s
cal Merz
Modular simulator:
D
on
'
t
wra
p
std
:
:func
t
ion in unique
_
ptr
commit
|
commitdiff
|
tree
2020-08-14
Ar
t
em Zhmurov
Fix D
e
viceStreamManager
t
es
t
s
commit
|
commitdiff
|
tree
2020-08-12
Jeff Hammond
impl
e
m
e
nt A
V
X-
5
1
2
second FMA detection
commit
|
commitdiff
|
tree
next