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Use device information object instead of id when performing device checks
2020-09-10
Art
e
m Zhmurov
Use device information objec
t
in
s
t
e
ad of id when perfor
m
i
ng
.
.
.
commit
|
commitdiff
|
tree
2020-09-10
Joe J
o
rdan
Replace GMX_A
S
SERT with assert in vec
t
ypes
.
h
commit
|
commitdiff
|
tree
2020-09-09
Artem Zhmurov
Restor
e
GMX_
F
ORCE_UPDATE_DEFAULT_GPU envi
r
onment
v
arible
.
.
.
commit
|
commitdiff
|
tree
2020-09-08
Andrey Ale
k
s
e
enko
Fix clang-t
i
dy w
a
rning
commit
|
commitdiff
|
tree
2020-09-08
A
ndrey Alekseenko
Fix
"
GPU detection
d
eactivated" message when it in
.
.
.
commit
|
commitdiff
|
tree
2020-09-07
C
hris
t
ian Blau
Fix c
l
ang-format f
a
ilure in coordinatetransformat
i
on
.
h
commit
|
commitdiff
|
tree
2020-09-07
A
r
tem Zhmur
o
v
Fix
clang-for
m
a
t
commit
|
commitdiff
|
tree
2020-09-02
Berk Hess
Move listed
and
w
all
f
or
c
es out of do_force_lowlevel()
commit
|
commitdiff
|
tree
2020-08-27
M
.
Eric Irrgang
Use a heap objec
t
f
o
r i
n
put
r
ec in
g
mx::Mdrunner::
m
d
ru
n
ner()
.
commit
|
commitdiff
|
tree
2020-08-20
Alan Gray
Fix bu
g
in Li
n
cs GPU setu
p
commit
|
commitdiff
|
tree
2020-08-17
M
a
rk Abraham
Fix
isHost
M
em
o
ryPinne
d
f
o
r cha
n
ges i
n
CUDA 1
1
.
0
commit
|
commitdiff
|
tree
2020-08-07
A
lan
Gray
Rever
t
"
M
oder
n
i
z
e STL
u
s
age" for fixedCapacityVector
commit
|
commitdiff
|
tree
2020-07-30
M
.
Eric Irrgang
Remove
d
i
s
abled test
f
or supersede
d
feature
.
commit
|
commitdiff
|
tree
2020-07-27
Artem Z
h
murov
Fix clang-tid
y
warning
commit
|
commitdiff
|
tree
2020-07-24
Simon Christ
As
s
e
r
tion string a
n
d typo
f
i
x
commit
|
commitdiff
|
tree
2020-07-07
Christ
i
an B
l
au
Move
f
i
n
alising
routine i
n
to m
t
op
commit
|
commitdiff
|
tree
2020-07-07
Paul Bau
e
r
Move d
e
n
s
ityfittin
g
to its ow
n
directory
commit
|
commitdiff
|
tree
2020-07-07
K
evin Boyd
Add stricter
ASAN checks
commit
|
commitdiff
|
tree
2020-06-29
Paul Bauer
Make everyth
i
ng run
o
n Gitla
b
infrastr
u
cture
.
commit
|
commitdiff
|
tree
2020-06-24
Paul Ba
u
er
F
ix w
a
rn
i
ng about nee
d
ing
c
o
nfig
.
h
commit
|
commitdiff
|
tree
2020-06-16
Ar
t
e
m
Zh
m
urov
Add miss
i
ng
e
nd-of-l
i
n
e in the GPU
update as
s
ignment
.
.
.
commit
|
commitdiff
|
tree
2020-06-05
Artem Zhm
u
rov
Move ca
l
culation
o
f
kinetic energ
y
to md_support
commit
|
commitdiff
|
tree
2020-06-05
Pa
u
l Bauer
Fix f
a
iling webpa
g
e build
commit
|
commitdiff
|
tree
2020-06-04
Artem Zhmuro
v
Make a err
o
r
m
essage less confusing
commit
|
commitdiff
|
tree
2020-06-04
Arte
m
Zhmurov
Update the release notes
commit
|
commitdiff
|
tree
2020-06-03
Berk Hess
F
i
x missing PBC in SHAKE
commit
|
commitdiff
|
tree
2020-05-29
Paul Bauer
Add test for InteractionList
commit
|
commitdiff
|
tree
2020-05-25
A
rte
m
Zhm
u
ro
v
Remov
e
de
p
endence o
n
t_mdat
o
m
s
from GPU version
of
.
.
.
commit
|
commitdiff
|
tree
2020-05-23
Artem Zhmu
r
ov
Re
m
ove de
p
ende
n
ce on t_mdatoms from
pull code
commit
|
commitdiff
|
tree
2020-05-22
A
r
tem Zhm
u
ro
v
Re
m
ove dependenc
e
of constraints on t_mdatom
s
commit
|
commitdiff
|
tree
2020-05-20
Paul Bauer
Fix compil
e
errors
commit
|
commitdiff
|
tree
2020-05-20
M
.
Eric Irrgang
Make sur
e
image
s
have /us
r
/bi
n
/
p
ython
commit
|
commitdiff
|
tree
2020-05-19
Berk Hess
R
e
factor pr
i
n
t
_missing_intera
c
tions()
commit
|
commitdiff
|
tree
2020-05-19
Paul B
a
uer
R
e
m
o
ve unnecessary
i
n
clu
d
es of arrayref
.
h
commit
|
commitdiff
|
tree
2020-05-11
Artem Zhmurov
Remove t
h
e
d
uplicating note from
t
he release notes
commit
|
commitdiff
|
tree
2020-04-29
Artem Zhmurov
Fix the numb
e
r
o
f steps check
w
hen checkpo
i
nt is loaded
commit
|
commitdiff
|
tree
2020-04-29
Mark
Abraham
Fi
x
ed several clang-ti
d
y
i
ssues
commit
|
commitdiff
|
tree
2020-04-16
A
r
tem
Zhmurov
New cool quote
commit
|
commitdiff
|
tree
2020-04-01
Mar
k
Abraham
F
i
x minor bug with tools time
-
unit convers
i
o
ns
commit
|
commitdiff
|
tree
2020-03-25
A
r
t
em Zhmurov
M
ake use o
f
the D
e
vice
S
tr
e
a
m
Manag
e
r
commit
|
commitdiff
|
tree
2020-03-20
Artem Zhmuro
v
Add OpenCL er
r
or r
e
porting
to GPU reg
i
on timer
commit
|
commitdiff
|
tree
2020-03-19
Szilárd Páll
Fix DL
B
i
n
itial state reporting
commit
|
commitdiff
|
tree
2020-03-18
M
a
rk Abraham
Fix unused variab
l
e
i
n
P
ME OpenC
L
kernel
commit
|
commitdiff
|
tree
2020-03-18
Art
e
m Zhmur
o
v
M
a
ke some
d
oxygen errors more clear
commit
|
commitdiff
|
tree
2020-03-13
M
ar
k
Ab
r
aham
Req
u
ire pad
d
ed
atom data
f
o
r PME GPU
commit
|
commitdiff
|
tree
2020-03-11
S
zilárd Pál
l
R
e
organ
i
ze dipole
calculation in do_force
commit
|
commitdiff
|
tree
2020-03-11
Arte
m
Z
hmurov
Fix the post
-
submit fa
i
lures
commit
|
commitdiff
|
tree
2020-03-11
Christian B
l
a
u
A
m
end
o
p
tion
a
l documentation
commit
|
commitdiff
|
tree
2020-03-09
Mark
Abraham
Consolidate PME GPU sp
l
ine
inf
r
astruct
u
re
commit
|
commitdiff
|
tree
2020-03-07
Paul Baue
r
Add c
l
ang-tidy scr
i
pt
commit
|
commitdiff
|
tree
2020-03-05
Berk
Hess
Add I
n
t
e
r
a
ctionDe
f
i
ni
t
ions
commit
|
commitdiff
|
tree
2020-03-04
Magnus Lun
d
bo
r
g
Separa
t
e
AWH param
e
t
e
r
r
eading and
c
hecking
commit
|
commitdiff
|
tree
2020-03-03
Artem Zhmur
o
v
Mo
v
e the
PmePPCommGpu ini
t
ialization fr
o
m
forcerec
.
.
.
commit
|
commitdiff
|
tree
2020-03-02
Paul B
a
uer
Add
Cu
d
a
build to gitlab CI
commit
|
commitdiff
|
tree
2020-02-25
Artem
Z
h
murov
Fix
t
he RVec t
o
float3 conversion test
commit
|
commitdiff
|
tree
2020-02-22
Dav
i
d van der Spoe
l
Fi
x
ed bug in gmx dis
r
e due to inco
n
sistency
i
n in
p
ut
.
commit
|
commitdiff
|
tree
2020-02-22
Arte
m
Zh
m
urov
A
d
d miss
i
ng
header and disab
l
e failing test
commit
|
commitdiff
|
tree
2020-02-20
Artem
Z
hmurov
Do
not call PME GPU
b
uilder in
C
PU code p
a
th
s
commit
|
commitdiff
|
tree
2020-02-20
A
r
tem Zhm
u
rov
Us
e
GROMACS wrappers f
o
r EXPECT_THROW/NO_THROW
i
n PME
.
.
.
commit
|
commitdiff
|
tree
2020-02-17
Szilárd Páll
Add simulation
workload flag
f
o
r d
i
po
l
e comput
a
tion
commit
|
commitdiff
|
tree
2020-02-15
Szilár
d
Páll
Fix gpuudpate and
gpucomm
m
atrix
d
ocs
commit
|
commitdiff
|
tree
2020-02-15
B
erk Hess
Remove 1 pul
s
e DD re
q
uest
commit
|
commitdiff
|
tree
2020-02-15
Al
a
n Gr
a
y
Multi
p
le pulses f
o
r GPU Halo Excha
n
ge
commit
|
commitdiff
|
tree
2020-02-11
Artem
Zhmurov
C
l
e
an up trivial function and duplicating macro
s
es
.
.
.
commit
|
commitdiff
|
tree
2020-02-11
Artem Zhmurov
Fix the nightly fa
i
lure
commit
|
commitdiff
|
tree
2020-02-08
Arte
m
Zhmurov
T
e
mporary disable
R
Vec->f
l
oa
t
3 co
n
version
test to
f
ix
.
.
.
commit
|
commitdiff
|
tree
2020-02-06
Arte
m
Z
h
murov
Move
D
e
v
iceInfo into GPU traits
commit
|
commitdiff
|
tree
2020-02-05
A
rtem Zhmurov
Make OpenCL Dev
i
c
e
V
endo
r
into enu
m
class and move
t
o
.
.
.
commit
|
commitdiff
|
tree
2020-02-05
A
rtem Zhmurov
Move
n
on-bonde
d
initialization out of the
forcere
c
commit
|
commitdiff
|
tree
2020-02-05
Pascal
Merz
Test
P
added
V
ect
o
r to ArrayRef convers
i
on
commit
|
commitdiff
|
tree
2020-02-05
Artem
Z
hmurov
F
ix typo in a
n
d remove a
c
ouple of dupli
c
ates from
.
.
.
commit
|
commitdiff
|
tree
2020-02-01
A
r
tem Zhmurov
Couple cool q
u
otes
commit
|
commitdiff
|
tree
2020-02-01
Artem Zhmurov
Merge "Merge b
r
anch
origin/relea
s
e
-
2020 int
o
master"
commit
|
commitdiff
|
tree
2020-01-29
Artem Zhmurov
Re
o
r
g
anize
G
PU stuff initia
l
ization in PM
E
-only ranks
commit
|
commitdiff
|
tree
2020-01-29
Artem Zhmurov
R
e
name UpdateConstraintsCuda to
Up
d
ateCon
s
t
r
aintsGpu
commit
|
commitdiff
|
tree
2020-01-24
Paul Bauer
Add cool quotes
commit
|
commitdiff
|
tree
2020-01-24
Szilárd
Páll
Fix de
a
dlock
i
n PP-
P
ME
b
alancing
sta
r
t
u
p
delay
commit
|
commitdiff
|
tree
2020-01-22
Berk He
s
s
Clarify COMM/posres gromp
p
note
commit
|
commitdiff
|
tree
2020-01-19
Szilárd P
á
ll
T
e
mplate
X buf
f
er ops on
se
t
F
i
l
l
e
r
Coords
commit
|
commitdiff
|
tree
2020-01-09
Artem
Z
h
m
u
rov
Chan
g
e
signature of the setPbc(
.
.
.
) method in up
d
ate
.
.
.
commit
|
commitdiff
|
tree
2020-01-09
Artem Zh
m
urov
Mak
e
PBC type
enumerati
o
n into PbcT
y
pe enum cla
s
s
commit
|
commitdiff
|
tree
2020-01-09
Ala
n
Gray
Fix mem
o
ry address bug in GPU
P
ME coo
r
dinat
e
ad
d
ress
.
.
.
commit
|
commitdiff
|
tree
2019-12-30
Mar
k
Abrah
a
m
Remove use of tuple i
n
L
INCS cod
e
for GPU implementa
t
ion
commit
|
commitdiff
|
tree
2019-12-20
Paul Ba
u
er
Fix wro
n
g heade
r
in
r
eleas
e
notes
commit
|
commitdiff
|
tree
2019-12-18
Alan
G
ray
F
i
x
conditio
n
al on asser
t
ion for combi
n
ing
GPU U
p
date
.
.
.
commit
|
commitdiff
|
tree
2019-12-17
Berk He
s
s
A
d
d note for COM removal
with positi
o
n restrai
n
ts
commit
|
commitdiff
|
tree
2019-12-17
Ar
t
em Zhmurov
C
lean-up b
u
ffer
-
ops
C
UDA
k
ernels
commit
|
commitdiff
|
tree
2019-12-17
Szilár
d
Páll
C
ommen
t
the use of waitCoordi
n
atesCopiedToDevice
commit
|
commitdiff
|
tree
2019-12-17
Paul
Bauer
Set
c
orrect d
e
p
e
ndency for doc build o
n
gmxapi
commit
|
commitdiff
|
tree
2019-12-17
Paul Bauer
Fix co
m
p
iler
w
arn
i
ng about extra ;
commit
|
commitdiff
|
tree
2019-12-17
S
z
ilárd
P
áll
Add wallcycle co
u
nting to Sta
t
ePropagat
o
rDataGpu
commit
|
commitdiff
|
tree
2019-12-12
Paul Ba
u
e
r
M
erg
e
b
r
anch 'origin/rel
e
as
e
-2
0
20
'
into mas
t
er
commit
|
commitdiff
|
tree
2019-12-11
Artem Zhm
u
r
o
v
En
a
b
l
e most of
the pulling f
l
avors with
G
P
U
u
p
date
commit
|
commitdiff
|
tree
2019-12-10
Artem
Zh
m
u
r
ov
Avoid
u
n
n
eces
s
ar
y
reinterpre
t
_cast of coordina
t
es buffer
commit
|
commitdiff
|
tree
2019-12-10
Arte
m
Zhm
u
ro
v
Set GPU update to false in case of
a r
e
run
commit
|
commitdiff
|
tree
2019-11-29
Artem Zhmurov
Make Leap-Frog CUD
A
kernel s
e
lection safer
commit
|
commitdiff
|
tree
2019-11-28
Ar
t
e
m Zhmuro
v
Fi
x
pressure
coupling with G
P
U up
d
at
e
commit
|
commitdiff
|
tree
2019-11-27
Artem Z
h
murov
Combine two
b
o
o
leans in md loop
commit
|
commitdiff
|
tree
2019-11-27
Mark Abr
a
ham
D
i
sable GPU
P
ME-PP comm
u
nication
w
ith mdru
n
-pmef
f
t cpu
commit
|
commitdiff
|
tree
2019-11-26
Ala
n
Gray
Bug fix for non
l
ocal D2H coordinate transfer
s
ynchroni
z
ation
commit
|
commitdiff
|
tree
next