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Update CI rules for release-2021
2020-10-20
Paul Bauer
Update CI rul
e
s for release-2021
commit
|
commitdiff
|
tree
2020-10-20
Paul Bauer
GR
O
MACS
2021 first beta release
commit
|
commitdiff
|
tree
2020-10-20
P
a
ul
Bauer
Revert "GROMACS 2021 first beta
r
elease"
commit
|
commitdiff
|
tree
2020-10-20
P
a
u
l
B
auer
G
RO
M
ACS 20
2
1
f
i
rst beta
r
elease
commit
|
commitdiff
|
tree
2020-10-19
Paul B
a
u
er
Add rel
e
ase
h
ighlights
commit
|
commitdiff
|
tree
2020-10-19
Pau
l
Bauer
R
evert "Add mup
a
r
s
er and CMake han
d
l
i
ng"
commit
|
commitdiff
|
tree
2020-10-19
Erik Lindahl
New Twitter-
b
ase
d
quote
commit
|
commitdiff
|
tree
2020-10-19
Ala
n
Gray
H
alo excha
n
ge
u
nit t
e
st f
o
r pre-e
x
is
t
ing CPU codepath
commit
|
commitdiff
|
tree
2020-10-16
Magnus Lundborg
When
loadi
n
g AWH user data d
o
not con
v
olv
e
the bia
s
.
.
.
commit
|
commitdiff
|
tree
2020-10-16
M
a
rk A
b
ra
h
am
Fixes
f
or clang 11
commit
|
commitdiff
|
tree
2020-10-15
Andrey Alekseenko
Increase
toler
a
nce
s
for NBlib
T
est
.
SpcMethanol
F
orcesAreCorrec
.
.
.
commit
|
commitdiff
|
tree
2020-10-14
M
ark Abraham
Fix bonded tests
commit
|
commitdiff
|
tree
2020-10-14
Andr
e
y Aleks
e
e
nk
o
Revert "CU
D
A
ni
g
htl
y
fail: Dirty hack"
commit
|
commitdiff
|
tree
2020-10-13
J
oe Jordan
Fix
s
egfault in p
u
l
l reading
commit
|
commitdiff
|
tree
2020-10-09
Andrey
Alekseenko
api/nblib/tests/in
t
egrator
.
c
p
p:
M
inor c
h
anges
commit
|
commitdiff
|
tree
2020-10-09
Artem Zhmurov
Cool quote picking can
f
r
eez
e
whe
n
h
ardw
a
r
e random
.
.
.
commit
|
commitdiff
|
tree
2020-10-09
Christian Blau
Remove
d
ys
f
u
nctional
QMMM interf
a
ce
pt5
commit
|
commitdiff
|
tree
2020-10-09
Paul Bauer
Remove under the hood editing of pd
b
files
commit
|
commitdiff
|
tree
2020-10-07
Paul Ba
u
er
Fix
d
own
l
oad l
o
c
a
tion for re
g
ressiontests
commit
|
commitdiff
|
tree
2020-10-07
A
ndrey Alekseenko
mdlib/test
s
/leapfr
o
g
:
Make GPU tests more plat
f
orm
.
.
.
commit
|
commitdiff
|
tree
2020-10-07
Pau
l
Baue
r
F
ix
S
YCL compilati
o
n
commit
|
commitdiff
|
tree
2020-10-07
Paul Bauer
Merge branc
h
'o
r
igin/
r
elease-2020' into merge-release
.
.
.
commit
|
commitdiff
|
tree
2020-10-06
Pa
u
l
Bauer
Prepare for
G
ROMACS 2
0
20
.
5
commit
|
commitdiff
|
tree
2020-10-05
M
.
E
r
ic Ir
r
gang
Don'
t
ov
e
rride
user provided CM
A
KE_OSX_
D
EPLOYMEN
T
_TARG
E
T
.
commit
|
commitdiff
|
tree
2020-10-05
Pascal Merz
F
ix F
o
rceBuffers c
o
mpiler warning
commit
|
commitdiff
|
tree
2020-10-02
Mark Abraham
Cleaned up
CUDA compi
l
a
t
ion
commit
|
commitdiff
|
tree
2020-10-02
Paul Bau
e
r
Work-around for RDRAND re
t
urning -1 on
R
yzen
commit
|
commitdiff
|
tree
2020-10-02
M
.
E
ric Irrg
a
ng
L
e
t gmxa
p
i
installatio
n
reco
r
d the GROMACS library
.
.
.
commit
|
commitdiff
|
tree
2020-10-02
Paul Bau
e
r
Remove
a
n
o
n
y
m
ou
s
namespace i
n
ARM SVE header
commit
|
commitdiff
|
tree
2020-10-02
Mark Ab
r
a
h
am
Up
d
a
te GoogleTes
t
t
o
v1
.
8
.
1
commit
|
commitdiff
|
tree
2020-10-01
Paul Bauer
Fi
x
post merge ac
c
eptance pipeline
f
or re
l
ease-202
0
commit
|
commitdiff
|
tree
2020-10-01
Berk Hess
Mo
v
e computeSlowForces in
t
o stepWor
k
commit
|
commitdiff
|
tree
2020-09-30
Paul Ba
u
e
r
Revert "Add new GROMACS logo and u
s
e it i
n
t
he manual
.
"
commit
|
commitdiff
|
tree
2020-09-30
Pascal Merz
Fix bug
r
esetting mdatoms
m
as
s
es t
o
la
m
b
d
a=0
s
tate
commit
|
commitdiff
|
tree
2020-09-30
Pascal Merz
Fix #3694
commit
|
commitdiff
|
tree
2020-09-30
A
r
tem Zh
m
uro
v
Restore destructo
r
for Gpu
T
e
st a
n
d gm
x
_hw_info_
t
commit
|
commitdiff
|
tree
2020-09-29
A
r
tem
Zhmurov
Don'
t
use fah_fsync
commit
|
commitdiff
|
tree
2020-09-29
Artem Zh
m
uro
v
Remove two-stage init
i
alization in Devic
e
Str
e
a
m
commit
|
commitdiff
|
tree
2020-09-29
Al
a
n G
r
a
y
R
e
deve
l
op
m
ent of GP
U
Force Reduction/Buffer Ops
commit
|
commitdiff
|
tree
2020-09-28
Pa
u
l Bauer
C
hange download
for
regre
s
siontest away from gerr
i
t
commit
|
commitdiff
|
tree
2020-09-28
Giovanni B
u
ssi
Fixed
incorrect
enum
commit
|
commitdiff
|
tree
2020-09-28
Art
e
m Zhmuro
v
a
dd
detec
t
i
o
n o
f
CPX 53
0
0 w/ 2FMAs
commit
|
commitdiff
|
tree
2020-09-25
Paul Bauer
Fix ba
d
logic
in regressiont
e
st branch se
l
ection
commit
|
commitdiff
|
tree
2020-09-24
Pau
l
Bauer
Allow depl
o
y
m
ent of nig
h
tl
y
we
b
pa
g
e to
server
commit
|
commitdiff
|
tree
2020-09-23
Alan Gra
y
Add regression tests f
o
r
gpucomm
p
a
t
h
s
commit
|
commitdiff
|
tree
2020-09-22
Christian B
l
a
u
Neld
e
r
-
Mead downhill simp
l
ex
o
p
t
imisation
commit
|
commitdiff
|
tree
2020-09-21
Pascal Merz
Chec
k
poin
t
data DD followup
commit
|
commitdiff
|
tree
2020-09-21
Gilles Gouaillardet
si
m
d/impl_none:
add missing macros
commit
|
commitdiff
|
tree
2020-09-21
Magnus Lun
d
bor
g
AWH
avoid constructors only d
i
ffering in parameter
.
.
.
commit
|
commitdiff
|
tree
2020-09-21
Artem Zhmurov
Do not
r
u
n PinnedM
e
moryCheckerTest when there are no
.
.
.
commit
|
commitdiff
|
tree
2020-09-20
Andrey Al
e
kseenko
Add NVIDIA
G
P
U compatibility check, fol
l
owing iss
u
e
.
.
.
commit
|
commitdiff
|
tree
2020-09-20
A
r
t
em Zhmurov
Set active device when
t
he de
v
ice stream manager is
.
.
.
commit
|
commitdiff
|
tree
2020-09-20
A
rtem Zhmur
o
v
Allow u
s
in
g
old environment
v
a
riables,
but print deprec
a
tion
.
.
.
commit
|
commitdiff
|
tree
2020-09-18
Be
r
k Hess
R
e
move cutof
f
_scheme from t_force
r
ec
a
nd inte
r
action_const_t
commit
|
commitdiff
|
tree
2020-09-17
Artem
Z
h
m
urov
Rem
o
ve t
h
e CPU hardwa
r
e co
n
tex
t
from
th
e
g
eneral list
.
.
.
commit
|
commitdiff
|
tree
2020-09-16
Mark Abraham
Activate
A
M
D
Open
C
L buil
d
in release
m
atrix
commit
|
commitdiff
|
tree
2020-09-16
Pa
u
l Bau
e
r
Break off
s
o
me tes
t
s
f
rom m
d
r
u
n tests
commit
|
commitdiff
|
tree
2020-09-16
Christian Blau
Extend user docs on affine tra
n
s
formations
f
or de
n
sities
commit
|
commitdiff
|
tree
2020-09-16
Pascal M
e
rz
I
m
plement mo
d
ular checkpointing
commit
|
commitdiff
|
tree
2020-09-15
Ar
t
em
Zhmur
o
v
U
s
e common device co
n
t
e
xt
he
a
der for OpenCL
commit
|
commitdiff
|
tree
2020-09-15
P
aul Ba
u
e
r
B
r
ea
k
off some tests from
mdrun tests
commit
|
commitdiff
|
tree
2020-09-15
M
.
Eric Irrgan
g
Remov
e
outdated wor
k
a
round
.
commit
|
commitdiff
|
tree
2020-09-15
Berk Hess
Only extend
E
w
al
d
table when
n
e
c
essary
commit
|
commitdiff
|
tree
2020-09-15
Erik Lind
a
h
l
Enable
GMX_GPU=SYCL compiles
commit
|
commitdiff
|
tree
2020-09-15
Paul
B
auer
Fix
missing
i
ncl
u
de for
MSVC build
commit
|
commitdiff
|
tree
2020-09-15
Alan G
r
a
y
Pass devFlags into c
r
e
a
teSimulation
W
ork
l
oad replacing
.
.
.
commit
|
commitdiff
|
tree
2020-09-14
M
.
Eric Irrgang
Ref
i
ne t
h
e CMakeLists
.
txt for MPI gmxapi tests
.
commit
|
commitdiff
|
tree
2020-09-13
Berk Hess
Decoup
l
e nsttcoup
l
e
and nstpcoup
l
e
f
rom nstlist
commit
|
commitdiff
|
tree
2020-09-11
Artem Zhmuro
v
Define st
u
bs for GPU data struc
t
ures in SY
C
L to ma
k
e
.
.
.
commit
|
commitdiff
|
tree
2020-09-10
Roland Schulz
Fi
x
Vi
s
ua
l
Studio build
commit
|
commitdiff
|
tree
2020-09-10
R
o
l
a
n
d
S
chul
z
Si
m
pi
f
y C
h
eckp
o
intData
commit
|
commitdiff
|
tree
2020-09-08
Alan Gray
B
u
g fix in c
a
ll t
o
deviceStreamMana
g
e
r construc
t
o
r
commit
|
commitdiff
|
tree
2020-09-08
P
a
sc
a
l Merz
Make
l
egacy
e
ne
r
g
y
ele
m
ents use CheckpointData
commit
|
commitdiff
|
tree
2020-09-07
Artem Zh
m
urov
Access the de
v
i
c
e statu
s
directly, remove th
e
getter
commit
|
commitdiff
|
tree
2020-09-06
Pasca
l
Merz
Prepare
lega
c
y checkpoin
t
for modular simulato
r
checkpoint
i
ng
commit
|
commitdiff
|
tree
2020-09-03
Magnus Lundborg
Print lambda
s
tate to log file if using AW
H
for FEP
.
commit
|
commitdiff
|
tree
2020-09-02
B
erk Hess
Enable
splitting of lis
t
ed
i
n
teracti
o
n calculation
commit
|
commitdiff
|
tree
2020-09-02
Gille
s
G
o
u
aill
a
rdet
F
i
x im
p
r
oved SIMD angles
(
)
commit
|
commitdiff
|
tree
2020-08-31
Paul Bauer
Mer
g
e
b
ran
c
h 'release-2020' into master
commit
|
commitdiff
|
tree
2020-08-26
Mark
A
braham
Permit build wit
h
CUDA 11
.
0
commit
|
commitdiff
|
tree
2020-08-26
Gil
l
es Gouaillardet
fix check_assign_int
e
ractions_atom(
)
commit
|
commitdiff
|
tree
2020-08-20
Erik Li
n
dahl
Enabl
e
CI testing of
Op
e
nA
P
I
/
O
penC
L
commit
|
commitdiff
|
tree
2020-08-17
Mark Abraham
Re
s
tore use of CUDA 11
.
0 in CI
commit
|
commitdiff
|
tree
2020-08-17
Paul Bauer
Fix
c
l
a
n
g
-
f
ormat
commit
|
commitdiff
|
tree
2020-08-17
Mark Abraham
Build fewer
u
n
necessary SIMD
k
e
rnels i
n
C
I
commit
|
commitdiff
|
tree
2020-08-16
Pascal Merz
M
odu
l
ar simulator
:
Don'
t
w
r
ap s
t
d::function
in uniqu
e
_ptr
commit
|
commitdiff
|
tree
2020-08-14
Ar
t
em
Zhmurov
Fix DeviceStreamMa
n
ager tests
commit
|
commitdiff
|
tree
2020-08-12
Jeff Hamm
o
nd
i
m
plement AVX
-
5
1
2 second FMA detection
commit
|
commitdiff
|
tree
2020-08-07
Mark Abraham
Fix release build warning
commit
|
commitdiff
|
tree
2020-07-31
M
.
Eric
Irrgang
Fix so
m
e m
i
n
or typesett
i
ng issues
.
commit
|
commitdiff
|
tree
2020-07-31
M
.
Eric Irr
g
ang
Improv
e
in
s
tall d
o
cs
l
i
nks
.
commit
|
commitdiff
|
tree
2020-07-31
Berk
Hess
M
o
ve foreign p
o
tential energy
ac
c
u
m
ulation
commit
|
commitdiff
|
tree
2020-07-29
M
.
Eric Irrgang
Us
e
GMXAPI
CMak
e
o
p
tion
guard for gm
x
a
pi
targe
t
d
e
clar
a
tion
.
commit
|
commitdiff
|
tree
2020-07-29
K
evin B
o
yd
Fix unde
f
ined b
e
ha
v
i
o
r fla
g
g
ed by
UBSAN
commit
|
commitdiff
|
tree
2020-07-29
Artem Zhmurov
Revert c
+
+-17 features that are not supported by
C
UDA
.
.
.
commit
|
commitdiff
|
tree
2020-07-27
P
a
ul Bauer
Re
v
e
rt "Change builds tha
t
use failing docker
con
t
ainers"
commit
|
commitdiff
|
tree
2020-07-09
Paul Bauer
Prepare for GROMACS 2020
.
4
commit
|
commitdiff
|
tree
2020-07-09
P
a
ul Baue
r
G
ROMACS version 2020
.
3
commit
|
commitdiff
|
tree
2020-07-01
Roland Sch
u
lz
Sim
p
l
i
fy Iterators
commit
|
commitdiff
|
tree
2020-07-01
Paul Bauer
D
i
sabl
e
failing builds for master branch
commit
|
commitdiff
|
tree
next