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Simplify compiling GPU code for tests
2020-03-06
M
ark Abraham
Simplify
c
ompiling GPU cod
e
fo
r
t
ests
commit
|
commitdiff
|
tree
2020-03-04
Paul
Ba
u
er
Merge "Merge branch release-2020 i
n
t
o master"
commit
|
commitdiff
|
tree
2020-03-04
C
hristian Blau
Save excl
u
ded non-bonded in
t
eractions in
.
tpr file
commit
|
commitdiff
|
tree
2020-03-04
Christian
B
lau
Add classhelp
e
r macr
o
to for
b
i
d copy
,
m
ove a
n
d
a
ny
.
.
.
commit
|
commitdiff
|
tree
2020-03-04
Pa
u
l Baue
r
Merge bra
n
ch rel
e
as
e
-2020 into
master
commit
|
commitdiff
|
tree
2020-03-03
Paul
B
a
uer
Prepar
e
for 2020
.
2
commit
|
commitdiff
|
tree
2020-03-03
Paul Bauer
Ver
s
io
n
2020
.
1
commit
|
commitdiff
|
tree
2020-03-03
Alan Gray
Allow P
M
E coordinat
e
send before H2D c
o
ordinate transfer
commit
|
commitdiff
|
tree
2020-03-03
Mag
n
us Lundbo
r
g
Store
d
H
dL for all neighbor lambdas
commit
|
commitdiff
|
tree
2020-03-02
Ber
k
Hess
Fix
grompp unbound atom ch
e
c
k
commit
|
commitdiff
|
tree
2020-03-02
Berk Hess
Fix nrdf
with partial COMM
removal
commit
|
commitdiff
|
tree
2020-03-02
Paul Ba
u
er
Revert "Remove frozen atoms fro
m
VCM groups"
commit
|
commitdiff
|
tree
2020-02-28
Paul B
a
uer
Merge
b
ranch rel
e
ase-2019 into r
e
lease-2020
commit
|
commitdiff
|
tree
2020-02-28
Paul Bauer
Define all
C
P
U
NB kernel
s
commit
|
commitdiff
|
tree
2020-02-28
Jonat
h
a
n
Vincent
Moves cal
l
to cho
o
se best perform
a
ing ker
n
el
s
to p
m
e_gpu_rei
.
.
.
commit
|
commitdiff
|
tree
2020-02-28
Paul Bauer
Version 2019
.
6
commit
|
commitdiff
|
tree
2020-02-27
Pascal
Merz
U
s
e legacy code path for t_graph
(
m
o
dular simu
l
ator)
commit
|
commitdiff
|
tree
2020-02-25
S
z
i
l
árd Páll
Improve GPU upd
a
te t
a
s
ks assignment consistency
commit
|
commitdiff
|
tree
2020-02-25
Paul Bauer
Avoid int
e
ger overf
l
ow in di
s
persio
n
correction
commit
|
commitdiff
|
tree
2020-02-25
Paul
Bauer
Revert "Expose vsite counting"
commit
|
commitdiff
|
tree
2020-02-24
M
.
Er
i
c Irr
g
a
n
g
Make g
m
xa
p
i
.
vers
i
o
n
.
h
a
s_feat
u
r
e w
a
rning more useful
.
commit
|
commitdiff
|
tree
2020-02-24
M
.
Eric Irrgan
g
Use s
u
bprocess
.
run instead
of subproces
s
.
check
commit
|
commitdiff
|
tree
2020-02-24
M
.
Eri
c
Irrgang
Im
p
rove gm
x
api
.
operation err
o
r
handling
.
commit
|
commitdiff
|
tree
2020-02-24
Pascal Merz
Use Ar
r
ayRef
in
c
ompute_glo
b
als
commit
|
commitdiff
|
tree
2020-02-21
M
.
E
r
i
c Irrgang
Simp
l
ify Gi
t
L
a
b
C
I Dock
e
rfiles
.
commit
|
commitdiff
|
tree
2020-02-21
Arte
m
Zhmurov
R
efactor and enable RVec to float conversi
o
n test
commit
|
commitdiff
|
tree
2020-02-10
Szilárd
P
áll
Avoid dev f
l
ags in triggerin
g
gpuupdate ni
g
htly mat
r
ix
commit
|
commitdiff
|
tree
2020-02-10
S
z
i
lárd Páll
A
v
oi
d
(re)initi
a
l
i
zing GP
U
update
w
i
thou
t
DD
commit
|
commitdiff
|
tree
2020-02-06
A
rtem Zhmurov
Use RV
e
c instead of float fo
r
x, v
a
n
d
f devi
c
e
b
uff
e
r
s
commit
|
commitdiff
|
tree
2020-02-06
Sz
i
lárd Páll
Remove m
u
_tot from compute
_
gl
o
bals(
)
commit
|
commitdiff
|
tree
2020-02-05
Pa
u
l Baue
r
U
se
m
ore MDL
o
gger in preprocessi
n
g
commit
|
commitdiff
|
tree
2020-02-05
Ber
k
H
e
ss
Actually fix PME forces
w
ith
F
E without
p
e
rturb
e
d q/LJ
commit
|
commitdiff
|
tree
2020-02-05
P
as
c
al Merz
M
inor improvements to
vcm
.
c
pp
commit
|
commitdiff
|
tree
2020-02-05
P
a
s
c
al M
e
rz
Merge VV implementations of Comp
u
t
eGlo
b
a
l
sEleme
n
t
commit
|
commitdiff
|
tree
2020-02-03
Ar
t
em Zhmurov
Enable
GPU update for suppo
r
ted ca
s
es of FEP
commit
|
commitdiff
|
tree
2020-01-31
Pau
l
Bauer
Use MD
L
ogger in
grompp
commit
|
commitdiff
|
tree
2020-01-31
Szilárd Pá
l
l
Eliminate the l
e
gac
y
Flags
m
a
nipulation in do_
f
o
r
ce()
commit
|
commitdiff
|
tree
2020-01-31
Christian B
l
au
Doc
u
mentation fix
for local at
o
m set dat
a
commit
|
commitdiff
|
tree
2020-01-31
Pascal M
e
r
z
StatePropagatorData: Make c
o
nst
box getters const functions
commit
|
commitdiff
|
tree
2020-01-30
Artem Zhmurov
Cleaning booleans in NBNXM in O
p
e
nCL build
commit
|
commitdiff
|
tree
2020-01-29
S
z
ilárd Páll
Small improvemen
t
in Open
C
L error handling
commit
|
commitdiff
|
tree
2020-01-29
Artem Zhmurov
Split and move the c
h
eckDe
v
iceBuffer(
.
.
.
)
f
unction
.
.
.
commit
|
commitdiff
|
tree
2020-01-29
Art
e
m Zhmurov
Remo
v
e the
r
e
s
t of th
e
d
evice coordin
a
tes mana
g
emen
t
.
.
.
commit
|
commitdiff
|
tree
2020-01-28
Paul Bauer
Merge b
r
anch o
r
igin
/
re
l
ease-2020 into master
commit
|
commitdiff
|
tree
2020-01-27
Mark Abraham
Upd
a
te
s
o
me nbnxm kernel constants t
o
co
n
st
e
xpr
commit
|
commitdiff
|
tree
2020-01-24
Paul Bauer
Us
e
u
t
f
-
8 fo
r
pyt
h
on file r
e
a
d
ing
commit
|
commitdiff
|
tree
2020-01-23
Berk Hess
Fix DD rank
coun
t
prime check
commit
|
commitdiff
|
tree
2020-01-23
A
rtem Zhmurov
Fix a couple of commas in cool q
u
otes
commit
|
commitdiff
|
tree
2020-01-23
Gaurav Gar
g
F
ix P
M
E checks
in GP
U
u
pdate assign
m
ent decision
commit
|
commitdiff
|
tree
2020-01-21
Paul Bauer
Fix
document
a
t
i
o
n
er
r
or with doxygen
>
1
.
8
.
16
commit
|
commitdiff
|
tree
2020-01-20
Be
r
k Hess
U
s
e ArrayRef
(
WithPadding)
i
n constr
a
i
n
t code
commit
|
commitdiff
|
tree
2020-01-17
Pau
l
Baue
r
Actuall
y
fix Gi
t
l
ab
d
o
c
bu
i
ld
commit
|
commitdiff
|
tree
2020-01-16
Mark A
b
raham
Make nbnxm he
a
ders mo
r
e self
-
contained
commit
|
commitdiff
|
tree
2020-01-16
Szil
á
rd Páll
Fix
PME run mode witho
u
t PME
commit
|
commitdiff
|
tree
2020-01-16
Paul Bau
e
r
Fix nightly build failure on G
i
tlab
commit
|
commitdiff
|
tree
2020-01-15
Christoph Jungh
a
ns
cmak
e
:
in
s
tall pbc
.
h for GMX_I
N
STALL_LEG
A
C
Y_API
commit
|
commitdiff
|
tree
2020-01-14
Paul Bauer
U
se utf-8 for
p
ython file re
a
ding
commit
|
commitdiff
|
tree
2020-01-08
Rola
n
d
S
chul
z
Merge
r
e
l
ease-2019 in
t
o rele
a
se-2020
commit
|
commitdiff
|
tree
2020-01-07
Pau
l
Bauer
Merge
branch origin/release-2020 into master
commit
|
commitdiff
|
tree
2020-01-07
Erik Lindahl
Write T
P
R b
o
dy as
opaque XD
R
d
ata in big-endia
n
forma
t
commit
|
commitdiff
|
tree
2020-01-07
P
au
l
B
a
u
e
r
Me
r
ge comm
i
t d3
0
f
2cb6 fro
m
relea
s
e-20
2
0 into ma
s
ter
commit
|
commitdiff
|
tree
2020-01-01
Paul Bauer
Prepare
f
or 2020
.
1
commit
|
commitdiff
|
tree
2020-01-01
Paul Bauer
GRO
M
ACS 2020 rel
e
ase
commit
|
commitdiff
|
tree
2020-01-01
Paul
Ba
u
e
r
Revert
"
GROMACS 2020 release"
commit
|
commitdiff
|
tree
2019-12-30
Paul Bauer
Fix buil
d
e
rror with
w
rong na
m
e
f
rom cached
c
make
f
ile
commit
|
commitdiff
|
tree
2019-12-29
Er
i
k
Lindah
l
Write
TP
R
body as opaque
XDR
data in big-end
i
an format
commit
|
commitdiff
|
tree
2019-12-28
M
.
Eric
I
rr
g
ang
R
e
s
o
lve CMa
k
e
ambiguities
f
or gmxapi Pyt
h
o
n
package
.
.
.
commit
|
commitdiff
|
tree
2019-12-28
Paul Bau
e
r
Ch
a
ng
e
r
e
leng
t
o give informat
i
on about
G
itlab
commit
|
commitdiff
|
tree
2019-12-28
Pau
l
Bauer
Ext
e
nd information for GPU up
d
ate
commit
|
commitdiff
|
tree
2019-12-28
M
ark Abraha
m
Remove GMX_CYCLECOUNTERS
commit
|
commitdiff
|
tree
2019-12-28
Paul Bauer
Exclude buil
d
-sy
s
tem fi
l
es from CPack
commit
|
commitdiff
|
tree
2019-12-28
Paul Bauer
Depreca
t
e suppor
t
f
o
r A
r
mv7
commit
|
commitdiff
|
tree
2019-12-27
Artem
Zh
m
urov
Add a note
t
o
t
he log file wh
e
n -update gpu was s
e
t
.
.
.
commit
|
commitdiff
|
tree
2019-12-27
Paul Bauer
A
dd copyright c
h
eck and improve cache usage
commit
|
commitdiff
|
tree
2019-12-27
Paul
B
auer
Merge
o
rigin/release-2019 into releas
e
-202
0
commit
|
commitdiff
|
tree
2019-12-27
Artem Zhmurov
C
lean bad
a
u
t
o-for
m
a
t
i
n deci
d
egpuusage doxygen comm
e
nts
commit
|
commitdiff
|
tree
2019-12-23
Paul Bauer
Ad
d
files for Gitlab CI
commit
|
commitdiff
|
tree
2019-12-23
Paul Bauer
Pr
e
par
e
f
o
r GR
O
M
A
CS
2019
.
6
commit
|
commitdiff
|
tree
2019-12-23
Paul Bauer
G
R
OMACS version 2019
.
5
commit
|
commitdiff
|
tree
2019-12-23
Paul
B
auer
Revert
"Fix that tests intended for multiple
r
an
k
s
.
.
.
commit
|
commitdiff
|
tree
2019-12-20
Paul
B
auer
Further updates to Gitlab
C
I
commit
|
commitdiff
|
tree
2019-12-20
P
aul Ba
u
er
GROMACS 2020 relea
s
e c
a
ndidate
commit
|
commitdiff
|
tree
2019-12-19
Alan Gra
y
Fix PME
t
u
ning
i
ss
u
e
w
hen PME-
P
P
commun
i
cations
a
re
.
.
.
commit
|
commitdiff
|
tree
2019-12-19
Szilárd Pá
l
l
PP-PME lo
a
d balancing improvements
commit
|
commitdiff
|
tree
2019-12-18
Sz
i
lárd Pál
l
Allow x
D
2
H to overlap with GP
U
f
o
rce compute
commit
|
commitdiff
|
tree
2019-12-18
Berk Hess
Chan
g
e gr
o
mpp decoupl
i
ng SD
warning to note
commit
|
commitdiff
|
tree
2019-12-18
Pau
l
Bauer
Add
a
bility to set OMP and t
M
PI thread for ctest
commit
|
commitdiff
|
tree
2019-12-18
Paul
Bauer
Add
a
bility
t
o
s
et
OMP and tMPI thread f
o
r ctest
commit
|
commitdiff
|
tree
2019-12-16
Berk Hess
Fix issues in List
O
fLists
commit
|
commitdiff
|
tree
2019-12-15
Paul Bau
e
r
Ignore build host for CI
b
uilds
commit
|
commitdiff
|
tree
2019-12-13
P
aul B
a
ue
r
Set correct
d
e
p
ende
n
c
y
f
o
r
doc
b
uild on gmxapi
commit
|
commitdiff
|
tree
2019-12-13
Paul Bauer
Fix co
m
pil
e
r war
n
i
n
g about extr
a
;
commit
|
commitdiff
|
tree
2019-12-13
Paul
B
auer
Check for usi
n
g
c
orrect hwloc headers and runt
i
me
commit
|
commitdiff
|
tree
2019-12-11
Arte
m
Zhmur
o
v
Cl
a
r
ify what setting zero to
some
o
utput mdp
options
.
.
.
commit
|
commitdiff
|
tree
2019-12-11
M
.
E
r
ic Irr
g
ang
g
m
xapi la
n
ding page up
d
ate
.
commit
|
commitdiff
|
tree
2019-12-11
Pau
l
Bauer
Update Gitlab CI to lates
t
fixe
s
commit
|
commitdiff
|
tree
2019-12-09
Paul
B
auer
Hopefully
f
inal gitlab CI
f
i
x
commit
|
commitdiff
|
tree
2019-12-09
Paul Ba
u
er
Move doc
bui
l
d in gitlab to post-te
s
t stage
commit
|
commitdiff
|
tree
2019-12-09
P
a
ul
B
auer
Even more
g
itla
b
CI fixes
commit
|
commitdiff
|
tree
2019-12-09
Paul Bauer
M
ore fixes to gitlab
C
I files
commit
|
commitdiff
|
tree
next