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Update CI rules for release-2021
2020-10-20
Pau
l
B
a
uer
Update CI
r
ules for release-
2
021
commit
|
commitdiff
|
tree
2020-10-20
P
aul Ba
u
e
r
GROM
A
CS 2021 first be
t
a
r
elease
commit
|
commitdiff
|
tree
2020-10-20
Pau
l
Bauer
R
evert
"GROMACS 2
0
21 first
b
eta rel
e
ase"
commit
|
commitdiff
|
tree
2020-10-20
Paul Bau
e
r
GROMACS 2021 first beta re
l
eas
e
commit
|
commitdiff
|
tree
2020-10-19
Pau
l
Bauer
Ad
d
rele
a
se hi
g
h
l
i
ghts
commit
|
commitdiff
|
tree
2020-10-19
Paul Ba
u
e
r
Revert "Add muparser a
n
d CMake
h
andling
"
commit
|
commitdiff
|
tree
2020-10-19
E
rik Lindahl
New
T
witter-based
q
uote
commit
|
commitdiff
|
tree
2020-10-19
Alan
Gray
Halo exchange
un
i
t tes
t
for pre-existing CPU code
p
ath
commit
|
commitdiff
|
tree
2020-10-16
Magnus Lun
d
b
o
rg
When
loading AWH u
s
er da
t
a do not convolve the bi
a
s
.
.
.
commit
|
commitdiff
|
tree
2020-10-16
Mark Abraham
F
i
x
e
s for clang 11
commit
|
commitdiff
|
tree
2020-10-15
Andrey Alekseenko
I
ncre
a
se tol
e
r
a
nces for
NBlibTest
.
SpcMethan
o
lForcesAr
e
Correc
.
.
.
commit
|
commitdiff
|
tree
2020-10-14
Mark Abraha
m
Fix
b
on
d
ed tes
t
s
commit
|
commitdiff
|
tree
2020-10-14
Andrey Alekseenko
R
e
vert "CUDA nightly
fa
i
l
:
Dirty hack"
commit
|
commitdiff
|
tree
2020-10-13
Joe Jordan
Fix segfault in pul
l
r
eadin
g
commit
|
commitdiff
|
tree
2020-10-09
An
d
r
ey Alekseenko
api/n
b
lib/tests/integr
a
tor
.
cpp: Minor changes
suggested by
Paul Bauer
.
commit
|
commitdiff
|
tree
2020-10-09
Art
e
m Zhmurov
Cool quote pick
i
ng can fre
e
ze
when har
d
ware random
.
.
.
commit
|
commitdiff
|
tree
2020-10-09
Ch
r
i
s
tian B
l
au
Remove dysfunctiona
l
Q
MMM int
e
r
f
a
c
e pt5
commit
|
commitdiff
|
tree
2020-10-09
Paul Bauer
Remove under the hoo
d
e
dit
i
ng of
pdb files
commit
|
commitdiff
|
tree
2020-10-07
Pa
u
l B
a
uer
F
i
x download loc
a
tion for
reg
r
essi
o
ntests
commit
|
commitdiff
|
tree
2020-10-07
And
r
ey Alekseenko
md
l
ib/tests/leapfrog: M
a
ke GPU tes
t
s more
p
l
atform
.
.
.
commit
|
commitdiff
|
tree
2020-10-07
Paul Bauer
Fix SYCL co
m
pi
l
ation
commit
|
commitdiff
|
tree
2020-10-07
Paul Bauer
Me
r
ge branch
'
ori
g
in/r
e
lease-2020' into me
r
ge-release
.
.
.
commit
|
commitdiff
|
tree
2020-10-06
Paul Bauer
Pr
e
pa
r
e for GROMACS
2
0
20
.
5
commit
|
commitdiff
|
tree
2020-10-05
M
.
Eri
c
Irrgang
Don't override user
prov
i
ded CMAKE_OSX_DEPLOYMENT_TARGET
.
commit
|
commitdiff
|
tree
2020-10-05
Pa
s
ca
l
Mer
z
F
i
x
F
o
rce
B
u
f
fers comp
i
l
e
r wa
r
ning
commit
|
commitdiff
|
tree
2020-10-02
Mark Ab
r
a
ham
Cleaned u
p
CU
D
A
compilation
commit
|
commitdiff
|
tree
2020-10-02
Paul Baue
r
Wo
r
k
-aroun
d
for R
D
RAND returning -1 on Ryz
e
n
commit
|
commitdiff
|
tree
2020-10-02
M
.
Eric Irrgang
Let gmxap
i
i
n
st
a
l
la
t
ion reco
r
d the
GR
O
MACS
libra
r
y
.
.
.
commit
|
commitdiff
|
tree
2020-10-02
Paul Baue
r
Re
m
ov
e
anonymous name
s
pace in ARM SVE he
a
der
commit
|
commitdiff
|
tree
2020-10-02
Mark Abraha
m
Update Goog
l
eTest to v1
.
8
.
1
commit
|
commitdiff
|
tree
2020-10-01
Pau
l
Bau
e
r
Fix post merge
ac
c
eptance pipe
l
ine for re
l
e
ase-2020
commit
|
commitdiff
|
tree
2020-10-01
Berk Hess
Move computeSlo
w
Forces into stepWork
commit
|
commitdiff
|
tree
2020-09-30
Pau
l
B
a
u
er
Revert "Add new G
R
OMA
C
S logo and
use it in
the
manual
.
"
commit
|
commitdiff
|
tree
2020-09-30
Pascal Merz
Fix bug r
e
setting mda
t
om
s
ma
s
ses to l
a
m
b
d
a=0 state
commit
|
commitdiff
|
tree
2020-09-30
Pascal
Merz
Fi
x
#36
9
4
commit
|
commitdiff
|
tree
2020-09-30
Artem Zhmurov
Restor
e
destr
u
ctor for GpuTest and
gmx_hw_info_t
commit
|
commitdiff
|
tree
2020-09-29
Artem Zhmurov
Don't use fah_
f
s
y
nc
commit
|
commitdiff
|
tree
2020-09-29
Artem Z
h
murov
Remove t
w
o-stage in
i
t
i
alizati
o
n in DeviceStream
commit
|
commitdiff
|
tree
2020-09-29
Alan
Gray
R
edevelopment o
f
GPU Force Reduction/Buffer Ops
commit
|
commitdiff
|
tree
2020-09-28
Paul Bauer
C
hange downlo
a
d
for regressi
o
ntest
a
w
a
y from gerrit
commit
|
commitdiff
|
tree
2020-09-28
Giovanni Bussi
Fixed incorre
c
t en
u
m
commit
|
commitdiff
|
tree
2020-09-28
A
rtem
Zhmurov
a
d
d detec
t
ion of
C
PX 5300 w
/
2FMAs
commit
|
commitdiff
|
tree
2020-09-25
Paul B
a
uer
Fix bad logi
c
in regr
e
s
s
iontest bra
n
ch sele
c
tion
commit
|
commitdiff
|
tree
2020-09-24
P
aul B
a
uer
Allo
w
depl
o
yment of nightl
y
webpage
to serv
e
r
commit
|
commitdiff
|
tree
2020-09-23
Alan Gray
Add r
e
gression tests for
gpucomm p
a
ths
commit
|
commitdiff
|
tree
2020-09-22
Chr
i
stian
Blau
Nelder-Mead
d
o
w
nhill sim
p
lex
o
pt
i
misa
t
ion
commit
|
commitdiff
|
tree
2020-09-21
Pascal
Merz
C
h
eckp
o
int
d
ata DD followup
commit
|
commitdiff
|
tree
2020-09-21
Gilles Gouaillardet
simd/impl_none:
a
dd mis
s
ing macr
o
s
commit
|
commitdiff
|
tree
2020-09-21
M
a
gnus Lundborg
AWH
a
void constructor
s
only differing
in parameter
.
.
.
commit
|
commitdiff
|
tree
2020-09-21
Ar
t
em
Z
h
mur
o
v
Do not run P
i
nnedMemory
C
h
eckerTest w
h
e
n there are no
.
.
.
commit
|
commitdiff
|
tree
2020-09-20
And
r
e
y
Al
e
ksee
n
ko
Add NVID
I
A GP
U
compatibility che
c
k,
fol
l
owing issue
.
.
.
commit
|
commitdiff
|
tree
2020-09-20
Artem
Zhmurov
Set active device when the device stream
m
an
a
ger is
.
.
.
commit
|
commitdiff
|
tree
2020-09-20
A
r
tem Zhmurov
A
llow using old
envi
r
o
n
ment variab
l
es, b
u
t print depreca
t
ion
.
.
.
commit
|
commitdiff
|
tree
2020-09-18
B
e
r
k
Hess
Rem
o
ve cu
t
off_scheme fro
m
t_f
o
rcer
e
c
and interaction_const_t
commit
|
commitdiff
|
tree
2020-09-17
A
r
tem Zhmurov
Remove the CPU har
d
ware context
f
ro
m
the general list
.
.
.
commit
|
commitdiff
|
tree
2020-09-16
Mark
A
braham
Activa
t
e AMD
O
penCL buil
d
in release matrix
commit
|
commitdiff
|
tree
2020-09-16
Paul Bauer
Break off som
e
tests from mdr
u
n
te
s
ts
commit
|
commitdiff
|
tree
2020-09-16
C
hris
t
ian B
l
a
u
Extend user docs on affine
transformations for densities
commit
|
commitdiff
|
tree
2020-09-16
P
a
scal Me
r
z
I
m
p
l
em
e
nt modular checkpoin
t
ing
commit
|
commitdiff
|
tree
2020-09-15
Artem Zhmu
r
ov
Use common d
e
vice co
n
text header for OpenCL
commit
|
commitdiff
|
tree
2020-09-15
Paul
B
auer
B
r
eak of
f
some t
e
sts
fro
m
mdrun tests
commit
|
commitdiff
|
tree
2020-09-15
M
.
Eric Irrgang
Rem
o
ve o
u
t
dated
w
orkar
o
und
.
commit
|
commitdiff
|
tree
2020-09-15
Berk
Hess
Only
e
x
t
e
nd Ewald table when nece
s
sary
commit
|
commitdiff
|
tree
2020-09-15
E
rik Lindahl
Enable GMX_GPU=SYCL compiles
commit
|
commitdiff
|
tree
2020-09-15
Paul Bauer
F
i
x miss
i
ng include f
o
r
M
SVC build
commit
|
commitdiff
|
tree
2020-09-15
Alan G
r
ay
Pa
s
s devFlags into creat
e
S
i
m
ulationWorkload
r
ep
l
acing
.
.
.
commit
|
commitdiff
|
tree
2020-09-14
M
.
Eric Irrgang
Refine t
h
e CMakeLists
.
txt for MPI gm
x
api
tests
.
commit
|
commitdiff
|
tree
2020-09-13
Berk Hes
s
Decouple nst
t
cou
p
le a
n
d nstp
c
o
u
p
le from nstli
s
t
commit
|
commitdiff
|
tree
2020-09-11
Art
e
m Zhmurov
Define s
t
ubs
f
or GPU
d
ata structures in SYCL to make
.
.
.
commit
|
commitdiff
|
tree
2020-09-10
Roland
S
chulz
Fix Vis
u
al Stu
d
io build
commit
|
commitdiff
|
tree
2020-09-10
R
o
la
n
d Schu
l
z
Simpify Checkpoi
n
tData
commit
|
commitdiff
|
tree
2020-09-08
Alan Gray
Bug
f
ix in call to device
S
treamManager constructor
commit
|
commitdiff
|
tree
2020-09-08
Pascal
Merz
Make leg
a
c
y
energy elements use CheckpointData
commit
|
commitdiff
|
tree
2020-09-07
A
rtem Zh
m
urov
Access
t
he device s
t
atus directly, remove
the gette
r
commit
|
commitdiff
|
tree
2020-09-06
Pas
c
al Mer
z
P
repare legacy checkpoint for m
o
d
ular simu
l
ator
checkpointing
commit
|
commitdiff
|
tree
2020-09-03
M
agnus Lu
n
dborg
Print
lambda sta
t
e to
log file i
f
using AWH for FEP
.
commit
|
commitdiff
|
tree
2020-09-02
Berk Hess
Enable
s
plitting of listed interactio
n
calculat
i
o
n
commit
|
commitdiff
|
tree
2020-09-02
Gilles Go
u
aillardet
Fix impro
v
ed
S
IMD angle
s
()
commit
|
commitdiff
|
tree
2020-08-31
Paul Bau
e
r
Merg
e
branch '
r
elease-2020' into master
commit
|
commitdiff
|
tree
2020-08-26
Mar
k
Abrah
a
m
P
e
rmi
t
build with
CUDA 11
.
0
commit
|
commitdiff
|
tree
2020-08-26
Gilles Gou
a
i
llardet
fi
x
check_assign_
i
nteractio
n
s_atom()
commit
|
commitdiff
|
tree
2020-08-20
Erik Lind
a
hl
Enable CI testing of OpenAPI / O
p
enCL
commit
|
commitdiff
|
tree
2020-08-17
Mark Ab
r
aham
Restore use
of CUD
A
11
.
0
in CI
commit
|
commitdiff
|
tree
2020-08-17
Paul Bauer
Fix
c
l
a
ng-for
m
at
commit
|
commitdiff
|
tree
2020-08-17
M
ark Abraham
Build fewer unne
c
e
s
sary SIMD
ker
n
els in CI
commit
|
commitdiff
|
tree
2020-08-16
P
a
scal Merz
Modular si
m
ulator: Don't wrap std::funct
i
o
n in
unique_p
t
r
commit
|
commitdiff
|
tree
2020-08-14
Artem
Zhmurov
F
i
x DeviceStreamManager tests
commit
|
commitdiff
|
tree
2020-08-12
Jeff Ha
m
mond
implement AV
X
-512 second FMA det
e
ction
commit
|
commitdiff
|
tree
2020-08-07
M
a
rk
Abrah
a
m
Fix release build wa
r
ning
commit
|
commitdiff
|
tree
2020-07-31
M
.
E
r
ic Irrg
a
ng
Fix some minor
typ
e
setting is
s
u
e
s
.
commit
|
commitdiff
|
tree
2020-07-31
M
.
Eric
I
rr
g
a
ng
Im
p
rov
e
ins
t
a
l
l do
c
s
links
.
commit
|
commitdiff
|
tree
2020-07-31
Berk Hess
Move foreign potentia
l
energy a
c
cu
m
ulati
o
n
commit
|
commitdiff
|
tree
2020-07-29
M
.
Eric
Irrgang
Use GMX
A
PI C
M
ake o
p
t
ion
guar
d
fo
r
gmxapi t
a
rget decla
r
ati
o
n
.
commit
|
commitdiff
|
tree
2020-07-29
Kevin Boyd
Fix
undefin
e
d behavior fl
a
gged by UBSAN
commit
|
commitdiff
|
tree
2020-07-29
Ar
t
em Zhmurov
R
evert c
+
+-17 features
that are n
o
t supported by CUDA
.
.
.
commit
|
commitdiff
|
tree
2020-07-27
Pau
l
Ba
u
er
Revert "Change bu
i
ld
s
that use failing docker contai
n
e
r
s"
commit
|
commitdiff
|
tree
2020-07-09
P
a
u
l Bau
e
r
Prepare for GROMACS 2020
.
4
commit
|
commitdiff
|
tree
2020-07-09
Pau
l
Bauer
GROM
A
CS version 2020
.
3
commit
|
commitdiff
|
tree
2020-07-01
Roland S
c
hulz
Simplify Iterators
commit
|
commitdiff
|
tree
2020-07-01
Paul Ba
u
er
Disable failing bui
l
ds for mast
e
r bran
c
h
commit
|
commitdiff
|
tree
next