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Remove bundled FindCUDA.cmake
2020-04-30
M
ark Abr
a
ham
Remove bundled FindCUDA
.
c
m
ake
commit
|
commitdiff
|
tree
2020-04-29
M
a
rk Abraham
Updat
e
cmake versio
n
for docs container
commit
|
commitdiff
|
tree
2020-04-29
Paul Bauer
Print ba
s
e comm
i
t
f
o
r source
l
inte
r
s
commit
|
commitdiff
|
tree
2020-04-25
M
.
Eric Irrgang
Note CUDA buil
d
s
in job names
.
commit
|
commitdiff
|
tree
2020-04-23
Paul Bauer
Make
c
lang-ti
d
y script mor
e
robust
commit
|
commitdiff
|
tree
2020-04-23
Pau
l
Bauer
F
ix
par
a
l
lel testing
commit
|
commitdiff
|
tree
2020-04-17
C
h
r
ist
i
an Bl
a
u
propo
s
ed fix for redmine bug #3403
commit
|
commitdiff
|
tree
2020-04-17
P
a
ul B
a
uer
Fix
c
he
c
k sourc
e
not
p
a
r
s
i
ng errors and
wa
r
n
ings
c
o
rrectly
commit
|
commitdiff
|
tree
2020-04-16
Mark
Abra
h
am
Intro
d
uce GMX_USE_SIMD
_
KERN
E
L
S
cmak
e
op
t
ion
commit
|
commitdiff
|
tree
2020-04-16
Pau
l
B
a
u
e
r
U
s
e GPU resources for build types
aga
i
n
commit
|
commitdiff
|
tree
2020-04-15
M
.
Eric Irrgang
Chan
g
e default CM
a
k
e version to 3
.
13
.
0
f
or CI imag
e
s
.
commit
|
commitdiff
|
tree
2020-04-14
Mar
k
Abr
a
h
am
Fix more clang warnings
commit
|
commitdiff
|
tree
2020-04-14
M
.
Eric Ir
r
gang
F
ix i
n
valid gi
t
lab-ci
.
yml
commit
|
commitdiff
|
tree
2020-04-13
P
a
ul Ba
u
er
F
i
x clang-t
i
d
y
s
c
ri
p
t and code
is
s
ue
commit
|
commitdiff
|
tree
2020-04-12
Szilárd P
á
ll
Fix clang 10 -Wimplicit-int-float-conversion warnin
g
s
commit
|
commitdiff
|
tree
2020-04-12
M
a
rk Abra
h
am
Finish remo
v
i
ng
E
NC
A
D sh
i
fts and table generation
commit
|
commitdiff
|
tree
2020-04-12
Mark Abraha
m
Updat
e
t
o
c
la
n
g-tidy-9
commit
|
commitdiff
|
tree
2020-04-10
Ch
r
is
t
o
p
h
Junghans
cmake: fix exported ta
r
g
et
commit
|
commitdiff
|
tree
2020-04-06
Paul Bauer
Add
A
MD
image
b
uild, v2
commit
|
commitdiff
|
tree
2020-04-02
M
.
Eri
c
I
r
r
gang
Modernize some Pyt
h
on subprocess calls
.
commit
|
commitdiff
|
tree
2020-03-31
M
.
Eric
I
r
r
g
a
ng
Update
s
cripts for all
o
f the
re
q
u
e
sted pre-co
m
mit
.
.
.
commit
|
commitdiff
|
tree
2020-03-27
M
.
Eric Irrg
a
ng
Compa
r
tmentalize
h
p
c
cm bui
l
d stages
.
commit
|
commitdiff
|
tree
2020-03-27
M
.
Eric
I
rrgang
Be
friendlier
w
.
r
.
t
.
linkcheck
e
r
.
commit
|
commitdiff
|
tree
2020-03-23
Pau
l
B
auer
Fix releas
e
bu
i
lds on
Gitlab with
r
egres
s
iontests
commit
|
commitdiff
|
tree
2020-03-23
M
.
Eric Irrgang
Normalize some
m
ore job names
.
commit
|
commitdiff
|
tree
2020-03-23
M
.
E
r
ic Irr
g
a
n
g
S
implify
archive
.
gitlab-ci
.
yml
commit
|
commitdiff
|
tree
2020-03-23
M
.
E
r
i
c Irr
g
a
n
g
Remove redundant jobs
.
commit
|
commitdiff
|
tree
2020-03-23
M
.
E
r
i
c Irr
g
ang
Fix duplica
t
e variables
p
arameter
.
commit
|
commitdiff
|
tree
2020-03-23
M
.
Er
i
c I
r
rgang
Add requ
i
red
I
n
frastructure f
o
r
G
itlab me
r
g
e
s
commit
|
commitdiff
|
tree
2020-03-23
M
.
Eric I
r
rgang
Norm
a
liz
e
n
aming
for gromacs build/testing jobs
.
commit
|
commitdiff
|
tree
2020-03-23
M
.
E
ri
c
I
r
rgang
R
e
move some unne
c
essary i
n
direction in job definition
s
.
commit
|
commitdiff
|
tree
2020-03-23
M
.
Eric Irrgang
Consoli
d
ate
.
use-cl
a
ngX C
I
job mix-in
.
commit
|
commitdiff
|
tree
2020-03-23
M
.
Eric Irr
g
ang
Consolidate
.
use-gcc
X
CI
j
ob mix-in
.
commit
|
commitdiff
|
tree
2020-03-22
M
.
Eric
Ir
r
gang
Adopt CI job naming
guideli
n
es
.
commit
|
commitdiff
|
tree
2020-03-22
M
.
Eric Irrgan
g
Nor
m
a
lize GitLab-CI *cache* paramete
r
.
commit
|
commitdiff
|
tree
2020-03-22
M
.
E
r
ic Irrgan
g
Mer
g
e environm
e
nt support in
t
o global
.
g
itlab-ci
.
yml
commit
|
commitdiff
|
tree
2020-03-22
M
.
Eric Ir
r
ga
n
g
Move
.
b
u
il
d
-te
m
plate
.
yml def
i
nit
i
ons closer t
o
point
.
.
.
commit
|
commitdiff
|
tree
2020-03-22
M
.
Eric Irrgan
g
Merge *
-
test-template
.
yml into
t
e
s
ting-matrix
.
gitlab
.
.
.
commit
|
commitdiff
|
tree
2020-03-22
M
.
Er
i
c
Ir
r
g
ang
Merge
.
test-runne
r
-template
.
ym
l
into testing-matrix
.
.
.
commit
|
commitdiff
|
tree
2020-03-22
M
.
Eric
Irrgang
Merge
.
test-scrip
t
-template
.
yml into testing
-
matrix
.
.
.
commit
|
commitdiff
|
tree
2020-03-22
M
.
E
r
i
c Irrgang
Me
r
ge
.
regression
t
est-templa
t
e
.
yml into archive config
.
commit
|
commitdiff
|
tree
2020-03-22
M
.
E
r
ic Irrgang
Consoli
d
ate documentation templ
a
tes
.
commit
|
commitdiff
|
tree
2020-03-22
M
.
Eric Irrgang
Re
o
r
g
ani
z
e
rel
e
ase templates
.
commit
|
commitdiff
|
tree
2020-03-16
M
.
Eric I
r
rgang
A
d
d document for cont
a
inerization infrastructure
.
commit
|
commitdiff
|
tree
2020-03-16
M
.
Eric Irrgang
Alphabetize list for read
a
bility
.
commit
|
commitdiff
|
tree
2020-03-16
M
.
E
ric Irr
g
a
n
g
R
e
format arguments for re
a
dability
.
commit
|
commitdiff
|
tree
2020-03-16
M
.
Er
i
c Irrgang
B
u
il
d
MPI in
Do
c
ker
f
i
l
e
.
commit
|
commitdiff
|
tree
2020-03-13
A
r
te
m
Zh
m
urov
Us
e
D
e
v
iceStr
e
a
m
init(
.
.
.
)
f
un
c
tion to c
r
eate
streams
commit
|
commitdiff
|
tree
2020-03-13
Artem
Z
hmurov
Make Dev
i
ceS
t
r
e
am into a class
commit
|
commitdiff
|
tree
2020-03-13
Berk Hess
A
d
d te
s
ts f
o
r Ew
a
ld surface
terms
commit
|
commitdiff
|
tree
2020-03-09
M
.
Eric
Irrgan
g
F
r
ee
up Docker imag
e
tag namespace
.
commit
|
commitdiff
|
tree
2020-03-06
Mark Ab
r
aha
m
Simpl
i
fy com
p
ilin
g
G
P
U code for tests
commit
|
commitdiff
|
tree
2020-03-04
Paul Bauer
M
e
rge "M
e
r
g
e branch release
-
2020 into
m
a
ster"
commit
|
commitdiff
|
tree
2020-03-04
Chr
i
stian
B
la
u
Sav
e
exclud
e
d
non
-
bonded interactions i
n
.
t
p
r file
commit
|
commitdiff
|
tree
2020-03-04
Christian Blau
A
dd clas
s
help
e
r macro to f
o
r
b
i
d copy
,
mo
v
e and a
n
y
.
.
.
commit
|
commitdiff
|
tree
2020-03-04
Paul Bauer
Merge branch r
e
l
e
ase-2020 into m
a
ster
commit
|
commitdiff
|
tree
2020-03-03
Paul Bauer
Prep
a
r
e
for
2
020
.
2
commit
|
commitdiff
|
tree
2020-03-03
Pau
l
B
auer
V
e
rsion
2020
.
1
commit
|
commitdiff
|
tree
2020-03-03
Alan Gray
Allow PME
coordinate send b
e
fore H2D
coordinat
e
t
r
ansfer
commit
|
commitdiff
|
tree
2020-03-03
M
agnus L
u
ndbo
r
g
St
o
r
e
d
HdL for all ne
i
ghbo
r
lamb
d
as
commit
|
commitdiff
|
tree
2020-03-02
Berk Hess
F
ix grompp unbound a
t
om check
commit
|
commitdiff
|
tree
2020-03-02
Ber
k
Hess
Fi
x
nr
d
f with
p
art
i
al CO
M
M
r
emoval
commit
|
commitdiff
|
tree
2020-03-02
Paul Bauer
Revert "
R
e
move
frozen at
o
ms from VCM groups"
commit
|
commitdiff
|
tree
2020-02-28
Paul B
a
ue
r
Merge
b
ran
c
h release-2019 int
o
release-2020
commit
|
commitdiff
|
tree
2020-02-28
Pau
l
Bauer
De
f
ine all CPU NB kernels
commit
|
commitdiff
|
tree
2020-02-28
Jonathan Vincen
t
Moves c
a
l
l
to choos
e
best
p
erfor
m
a
i
ng kern
e
ls to pm
e
_gp
u
_rei
.
.
.
commit
|
commitdiff
|
tree
2020-02-28
Paul Bauer
Version 2019
.
6
commit
|
commitdiff
|
tree
2020-02-27
Pas
c
a
l
M
erz
Us
e
l
e
gacy code path for t_graph
(modular simula
t
or)
commit
|
commitdiff
|
tree
2020-02-25
S
z
ilá
r
d Páll
Impro
v
e GPU update ta
s
ks assignment co
n
sistency
commit
|
commitdiff
|
tree
2020-02-25
Pau
l
B
a
u
e
r
A
v
o
id integer overflo
w
i
n
di
s
persion cor
r
e
c
t
ion
commit
|
commitdiff
|
tree
2020-02-25
P
a
ul Bauer
R
e
vert "Ex
p
ose vsite counti
n
g"
commit
|
commitdiff
|
tree
2020-02-24
M
.
Eric Irrgang
M
ake gm
x
a
p
i
.
vers
i
o
n
.
h
as
_
feature w
a
rning mor
e
use
f
ul
.
commit
|
commitdiff
|
tree
2020-02-24
M
.
Eric Irrgan
g
Use subprocess
.
ru
n
ins
t
ead of sub
p
ro
c
ess
.
check
commit
|
commitdiff
|
tree
2020-02-24
M
.
Eric Irrgang
Improve g
m
xapi
.
operatio
n
err
o
r ha
n
dling
.
commit
|
commitdiff
|
tree
2020-02-24
Pascal Merz
Us
e
Ar
r
ayRef in compute_globals
commit
|
commitdiff
|
tree
2020-02-21
M
.
E
r
i
c Irrga
n
g
Si
m
plif
y
GitLab CI
Dockerfile
s
.
commit
|
commitdiff
|
tree
2020-02-21
A
r
tem Z
h
murov
Re
f
actor and en
a
ble RVec to float conversio
n
tes
t
commit
|
commitdiff
|
tree
2020-02-10
Szi
l
árd Páll
Avo
i
d
de
v
fla
g
s in trigger
i
ng gp
u
u
pdate nightly matrix
commit
|
commitdiff
|
tree
2020-02-10
Szilárd Páll
Avoid
(re)initializing GPU
u
pdate without DD
commit
|
commitdiff
|
tree
2020-02-06
Artem Zhmurov
U
se RVec
inst
e
ad of fl
o
a
t
for x,
v
a
nd f device buffers
commit
|
commitdiff
|
tree
2020-02-06
S
zilárd Pál
l
Remove mu
_
t
o
t
f
r
om compute_globals()
commit
|
commitdiff
|
tree
2020-02-05
P
a
ul
B
a
uer
Use mo
r
e
M
DLo
g
ger in
prep
r
ocessin
g
commit
|
commitdiff
|
tree
2020-02-05
Berk
H
es
s
A
c
tually fix PME
f
o
r
ces w
i
th FE wi
t
h
o
u
t
p
erturbe
d
q
/
L
J
commit
|
commitdiff
|
tree
2020-02-05
P
ascal Merz
Minor improvements to
vcm
.
cp
p
commit
|
commitdiff
|
tree
2020-02-05
P
a
scal
Merz
M
erge
V
V i
m
plementations of Com
p
uteGlo
b
alsElemen
t
commit
|
commitdiff
|
tree
2020-02-03
A
r
tem Zhmurov
Enable
G
PU update for suppo
r
te
d
cas
e
s
o
f F
E
P
commit
|
commitdiff
|
tree
2020-01-31
P
a
ul Baue
r
Use MDL
o
gger in gro
m
pp
commit
|
commitdiff
|
tree
2020-01-31
Szilárd Pál
l
El
i
mina
t
e
the legacyFl
a
gs manipulation in
do
_
force()
commit
|
commitdiff
|
tree
2020-01-31
C
hristian
Blau
Documentation fix for local atom set data
commit
|
commitdiff
|
tree
2020-01-31
Pascal
M
erz
S
t
atePro
p
a
gatorData
:
Make
con
s
t box g
e
tt
e
rs
const functions
commit
|
commitdiff
|
tree
2020-01-30
Artem
Z
hm
u
rov
Cleaning booleans in NBNXM in O
p
enCL build
commit
|
commitdiff
|
tree
2020-01-29
Szilárd Pál
l
Small i
m
p
rovement in OpenCL error handling
commit
|
commitdiff
|
tree
2020-01-29
Artem
Z
hmurov
Spl
i
t and move
t
he checkDev
i
ceBuffer(
.
.
.
) func
t
ion
.
.
.
commit
|
commitdiff
|
tree
2020-01-29
Arte
m
Zhm
u
r
ov
Rem
o
ve the rest
o
f the de
v
ice co
o
rdin
a
tes management
.
.
.
commit
|
commitdiff
|
tree
2020-01-28
Paul Bauer
M
e
rge
b
r
anch
o
rigin/rel
e
ase-20
2
0
i
n
to master
commit
|
commitdiff
|
tree
2020-01-27
Mark Abra
h
am
Up
d
a
t
e some nb
n
xm kerne
l
con
s
tant
s
to conste
x
pr
commit
|
commitdiff
|
tree
2020-01-24
Paul B
a
u
e
r
Use utf
-
8 for python f
i
le rea
d
ing
commit
|
commitdiff
|
tree
2020-01-23
Berk
He
s
s
Fix DD ran
k
c
ount
p
rime chec
k
commit
|
commitdiff
|
tree
2020-01-23
Artem Zhmur
o
v
F
ix a coupl
e
of
c
om
m
as in co
o
l quo
t
e
s
commit
|
commitdiff
|
tree
2020-01-23
Gaura
v
Garg
Fi
x
P
M
E che
c
ks
i
n
GPU update assignment decision
commit
|
commitdiff
|
tree
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