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Restore use of CUDA 11.0 in CI
2020-08-17
Mark Abraham
Restore use of CU
D
A
1
1
.
0
in CI
commit
|
commitdiff
|
tree
2020-08-17
Paul Bauer
F
i
x
clang-forma
t
commit
|
commitdiff
|
tree
2020-08-17
M
ark Abraha
m
Build
f
ewer unnecessary
SIMD
k
ernels in CI
commit
|
commitdiff
|
tree
2020-08-16
Pascal Me
r
z
Modu
l
ar s
i
mulator:
D
on't wrap std
:
:
f
unction
i
n uniq
u
e_ptr
commit
|
commitdiff
|
tree
2020-08-14
Artem Z
h
murov
Fix
D
e
v
ice
S
treamManager
t
ests
commit
|
commitdiff
|
tree
2020-08-12
Jeff Hammo
n
d
implement AVX-512 second FMA detect
i
on
commit
|
commitdiff
|
tree
2020-08-07
Mark Abra
h
a
m
Fix release b
u
ild
warni
n
g
commit
|
commitdiff
|
tree
2020-07-31
M
.
Eric Irrgang
Fix some minor typesetting issues
.
commit
|
commitdiff
|
tree
2020-07-31
M
.
Eric Irrgan
g
Impr
o
ve install docs links
.
commit
|
commitdiff
|
tree
2020-07-31
Berk Hess
Move
fore
i
gn potential energy a
c
cumulat
i
o
n
commit
|
commitdiff
|
tree
2020-07-29
M
.
Er
i
c Irrgang
Use GMX
A
PI CMake option guard fo
r
g
m
xap
i
target
d
e
c
l
ar
a
tion
.
commit
|
commitdiff
|
tree
2020-07-29
Kevin Boyd
F
i
x undefine
d
beh
a
vior flagged by UBSAN
commit
|
commitdiff
|
tree
2020-07-29
Artem Zhmurov
Re
v
ert c++-17 feature
s
that a
r
e
n
ot supported
by C
U
DA
.
.
.
commit
|
commitdiff
|
tree
2020-07-01
R
o
land Schulz
S
i
mplify
I
t
e
rators
commit
|
commitdiff
|
tree
2020-07-01
P
aul Baue
r
Disable
f
a
iling builds fo
r
master branch
commit
|
commitdiff
|
tree
2020-06-26
Roland Sc
h
ulz
MKL NULL->nullptr and
remove
d
e
a
d code
commit
|
commitdiff
|
tree
2020-06-25
M
ark Abraham
R
e
s
tored the comment
commit
|
commitdiff
|
tree
2020-06-25
Artem Zhmurov
Make cl_nbpara
m
i
n
t
o a struct
commit
|
commitdiff
|
tree
2020-06-24
B
e
rk Hess
Ad
d
class Listed
F
orces
commit
|
commitdiff
|
tree
2020-06-24
Berk
H
ess
Ch
a
nge grompp disres
c
o
s
t
to linear
commit
|
commitdiff
|
tree
2020-06-24
R
oland S
c
hulz
F
ix clFFT build wi
t
hout GMX_LOAD_PL
U
GINS
commit
|
commitdiff
|
tree
2020-06-23
Berk Hess
A
d
d virtual si
t
e
with one constr
u
cti
n
g atom
commit
|
commitdiff
|
tree
2020-06-23
Kevin Boyd
[WIP] Run reg
r
ess
i
on tests u
n
der ASAN
commit
|
commitdiff
|
tree
2020-06-22
M
.
Eric
I
rrgang
Refor
m
at pa
i
rs
.
cpp
commit
|
commitdiff
|
tree
2020-06-22
M
.
Eric
I
rrga
n
g
Use Grom
a
cs::gmx tar
g
e
t to h
i
nt gmxapi
t
ests
.
commit
|
commitdiff
|
tree
2020-06-17
Erik Lindahl
Simpli
f
i
e
d
uniform GPU selection
i
n CM
a
ke
commit
|
commitdiff
|
tree
2020-06-15
E
r
ik
Linda
h
l
Re
p
lace trivalue o
p
tions with
p
lain booleans
commit
|
commitdiff
|
tree
2020-06-12
Artem
Zhmurov
Replac
e
compile
_
cpp_as_
c
uda(
.
.
.
)
w
i
th CU
D
A
r
u
ntime
.
.
.
commit
|
commitdiff
|
tree
2020-06-09
M
.
Eric Irrgang
Compartmentali
z
e
jo
b
rules
.
commit
|
commitdiff
|
tree
2020-06-09
Art
e
m Zhmurov
Mak
e
SD
s
tuf
f
p
r
i
vate
f
or update
.
cpp
commit
|
commitdiff
|
tree
2020-06-09
A
r
tem Zhmu
r
ov
Mak
e
SD st
u
ff pri
v
ate fo
r
updat
e
.
cp
p
commit
|
commitdiff
|
tree
2020-06-05
Berk
H
es
s
Remove COM
f
rom
S
ETTLE
commit
|
commitdiff
|
tree
2020-06-05
Paul Bauer
Use mol
t
yp
e
d
i
rectly for obtai
n
ing residueAtom
R
anges
commit
|
commitdiff
|
tree
2020-06-04
Paul Bauer
Add ab
i
lity to
chose reg
r
essiontest commit and branch
commit
|
commitdiff
|
tree
2020-06-04
Artem Zhmurov
Cool q
u
ote
commit
|
commitdiff
|
tree
2020-06-03
Erik
Lindahl
Remove 'register' s
t
or
a
ge class in clFFT
commit
|
commitdiff
|
tree
2020-06-03
G
illes Gouailla
r
de
t
nonbo
n
d
e
d-benchmark:
ru
n
c
o
m
b
rule=no
n
e when
the -all
.
.
.
commit
|
commitdiff
|
tree
2020-06-02
Paul Bauer
Add function to get re
s
idue start a
n
d end
commit
|
commitdiff
|
tree
2020-06-01
Mark Abraham
Fix atomics confi
g
u
r
e
tes
t
commit
|
commitdiff
|
tree
2020-05-29
M
ark
A
braham
Make Cygwin build w
o
rk
commit
|
commitdiff
|
tree
2020-05-28
M
.
Eric
Irrga
n
g
Remove u
n
used (a
n
d broken) image from D
o
c
k
er image
.
.
.
commit
|
commitdiff
|
tree
2020-05-26
Artem Zhmurov
Remove the depende
n
ce on Constraints o
b
ject
o
n
t
_mdatoms
commit
|
commitdiff
|
tree
2020-05-25
Pa
u
l B
a
uer
Fix clan
g
-tidy
w
arning
s
commit
|
commitdiff
|
tree
2020-05-23
Paul
Bauer
Mo
d
ernize conver
t
-tpr
commit
|
commitdiff
|
tree
2020-05-23
Pa
u
l Baue
r
Add t
e
sts for to
o
l help o
u
tput writing
commit
|
commitdiff
|
tree
2020-05-15
Artem Zhmurov
Uni
f
y
C
UDA
a
nd Ope
n
CL
lookup
-
ta
b
le creation
commit
|
commitdiff
|
tree
2020-05-14
M
.
Eric
I
rrgang
Red
u
ce co
n
sole log output fr
o
m
samp
l
e
_
r
estraint
te
s
ts
.
commit
|
commitdiff
|
tree
2020-05-14
Berk He
s
s
Extract postPr
o
cess
F
orceWithShiftForces
(
)
commit
|
commitdiff
|
tree
2020-05-14
Paul B
a
uer
Av
o
id CI e
r
r
o
rs from o
v
e
rloading resour
c
e
s
commit
|
commitdiff
|
tree
2020-05-12
B
erk H
e
ss
Extract h
e
lper
force buffers to a separ
a
te cl
a
ss
commit
|
commitdiff
|
tree
2020-05-12
Berk
H
es
s
Refactor virtual site interface
commit
|
commitdiff
|
tree
2020-05-12
Paul Bauer
Fix ar
c
hive build
commit
|
commitdiff
|
tree
2020-05-06
P
a
ul Ba
u
e
r
Merg
e
branch 'origin/release-202
0
' into
master
commit
|
commitdiff
|
tree
2020-05-05
Paul
Bauer
Fix copyri
g
ht
commit
|
commitdiff
|
tree
2020-05-04
Paul Bauer
U
s
e t
e
st c
o
nversion sc
r
ipt f
r
om source
commit
|
commitdiff
|
tree
2020-05-04
Pa
u
l Bauer
Fix inco
r
r
e
c
t header and linter scripts
commit
|
commitdiff
|
tree
2020-05-04
Pa
s
cal
M
erz
Catch er
r
ors in
v
-rescale and Parri
n
ello-Rah
m
a
n
chec
k
pointing
commit
|
commitdiff
|
tree
2020-05-01
P
aul Bauer
Prepa
r
e for 2020
.
3
commit
|
commitdiff
|
tree
2020-04-30
Paul Bau
e
r
GROMACS version
2020
.
2
commit
|
commitdiff
|
tree
2020-04-30
Paul Bau
e
r
Print base commit fo
r
source lin
t
ers
commit
|
commitdiff
|
tree
2020-04-30
Paul Bauer
F
ix incor
r
ect header and lin
t
er scripts
commit
|
commitdiff
|
tree
2020-04-30
Ma
r
k Ab
r
ah
a
m
R
e
move b
u
ndled FindCUDA
.
cmake
commit
|
commitdiff
|
tree
2020-04-30
Paul Bauer
Disallow combinat
i
on of
gcc > 9 and IBM_VSX
commit
|
commitdiff
|
tree
2020-04-30
M
a
rk
A
braha
m
Fix compiler flag reporting
commit
|
commitdiff
|
tree
2020-04-29
Mar
k
A
brah
a
m
U
p
date
c
m
ake version
f
or docs container
commit
|
commitdiff
|
tree
2020-04-29
Paul
B
auer
Print
b
a
se commit for source l
i
nters
commit
|
commitdiff
|
tree
2020-04-29
Paul Ba
u
er
Use test conve
r
sio
n
script fro
m
s
o
urce
commit
|
commitdiff
|
tree
2020-04-29
M
a
rk
A
braham
B
a
selin
e
c
o
m
mit
commit
|
commitdiff
|
tree
2020-04-27
P
a
ul Bauer
Build
p
ython package for
documen
t
ation builds
commit
|
commitdiff
|
tree
2020-04-27
Paul
Bau
e
r
Fix
war
n
in
g
for re
t
urn t
y
pe
commit
|
commitdiff
|
tree
2020-04-27
Paul Bauer
Fix bug in source verifi
c
a
t
ion on Win
d
ow
s
commit
|
commitdiff
|
tree
2020-04-25
Paul Bauer
Use branch
po
i
nt al
s
o f
o
r f
o
rm
a
t
a
n
d
copyrig
h
t che
c
k
commit
|
commitdiff
|
tree
2020-04-25
M
.
Eric Irrgang
Note CUDA
b
uilds
i
n
job names
.
commit
|
commitdiff
|
tree
2020-04-23
P
aul Ba
u
e
r
Mak
e
clan
g
-ti
d
y script m
o
re robust
commit
|
commitdiff
|
tree
2020-04-23
P
a
ul Bau
e
r
F
i
x par
a
llel testing
commit
|
commitdiff
|
tree
2020-04-23
Mark Abraham
Fix warnings for no
-
mpi bu
i
ld
commit
|
commitdiff
|
tree
2020-04-22
P
a
ul Ba
u
er
C
o
py of CI from m
a
s
ter to 202
0
commit
|
commitdiff
|
tree
2020-04-17
Chr
i
stian Blau
proposed
f
i
x
for redmine bug #3403
commit
|
commitdiff
|
tree
2020-04-17
Paul
Bauer
Fi
x
check source not parsing er
r
ors and wa
r
n
i
ngs correctly
commit
|
commitdiff
|
tree
2020-04-16
Mark Abraham
Intr
o
duce G
M
X
_US
E
_SI
M
D_KE
R
NELS
cmake optio
n
commit
|
commitdiff
|
tree
2020-04-16
Paul Ba
u
er
Us
e
G
P
U resources for buil
d
types
a
gain
commit
|
commitdiff
|
tree
2020-04-15
M
.
Eric Irrg
a
ng
Cha
n
ge de
f
ault CMake version to 3
.
13
.
0 for CI
imag
e
s
.
commit
|
commitdiff
|
tree
2020-04-14
Mark
Ab
r
a
h
am
Fix
m
o
re clang warn
i
ng
s
commit
|
commitdiff
|
tree
2020-04-14
M
.
Eric Irrg
a
ng
Fix invalid
g
itlab-c
i
.
y
m
l
commit
|
commitdiff
|
tree
2020-04-13
Paul Bauer
Fix clan
g
-tidy scri
p
t and cod
e
issue
commit
|
commitdiff
|
tree
2020-04-12
Szilárd Pá
l
l
F
i
x cla
n
g 10 -Wimplicit-int-float-conversion warnings
commit
|
commitdiff
|
tree
2020-04-12
Ma
r
k Abr
a
ham
Finish remov
i
n
g
ENCAD
s
hifts
a
n
d table
g
eneration
commit
|
commitdiff
|
tree
2020-04-12
Mark A
b
ra
h
am
Update to cla
n
g-tidy-9
commit
|
commitdiff
|
tree
2020-04-10
Christoph
Junghans
c
m
a
ke
:
fix exported
t
a
rget
commit
|
commitdiff
|
tree
2020-04-06
Paul Bauer
Add AMD image bui
l
d,
v
2
commit
|
commitdiff
|
tree
2020-04-02
M
.
Eric I
r
r
ga
n
g
Mode
r
nize
s
ome P
y
th
o
n subpr
o
cess
c
alls
.
commit
|
commitdiff
|
tree
2020-03-31
M
.
E
r
ic Irrgang
Update scr
i
pts for al
l
of t
h
e requeste
d
pre-
c
om
m
it
.
.
.
commit
|
commitdiff
|
tree
2020-03-27
M
.
Eric Irr
g
ang
C
o
m
p
a
rtment
a
lize hpcc
m
build stage
s
.
commit
|
commitdiff
|
tree
2020-03-27
M
.
Eric Irrgang
Be frien
d
lier w
.
r
.
t
.
linkchecker
.
commit
|
commitdiff
|
tree
2020-03-23
Paul Bauer
Fix relea
s
e buil
d
s
o
n
Gitlab with regressionte
s
ts
commit
|
commitdiff
|
tree
2020-03-23
M
.
Eric Irrgang
Nor
m
alize
s
o
m
e
m
ore job name
s
.
commit
|
commitdiff
|
tree
2020-03-23
M
.
Eric
Irrgang
S
imp
l
ify archive
.
g
i
tlab
-
c
i
.
yml
commit
|
commitdiff
|
tree
2020-03-23
M
.
Eri
c
Irrgang
Re
m
ove
r
edu
n
dant jobs
.
commit
|
commitdiff
|
tree
2020-03-23
M
.
Eri
c
Irrgang
Fi
x
dupl
i
c
a
te var
i
a
b
les p
a
rameter
.
commit
|
commitdiff
|
tree
2020-03-23
M
.
Eri
c
Irrga
n
g
A
d
d required In
f
r
astructure for Gitlab merges
commit
|
commitdiff
|
tree
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