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Use device information object instead of id when performing device checks
2020-09-10
Artem Zhmurov
U
se dev
i
c
e
i
n
format
i
on object instead o
f
id whe
n
p
e
rforming
.
.
.
commit
|
commitdiff
|
tree
2020-09-10
J
o
e Jordan
Repla
c
e GMX_ASSERT with ass
e
r
t i
n
v
e
ct
y
pes
.
h
commit
|
commitdiff
|
tree
2020-09-09
Artem
Zhm
u
rov
Restore GMX
_
FOR
C
E_UP
D
ATE_DEF
A
ULT_GPU environment
varible
.
.
.
commit
|
commitdiff
|
tree
2020-09-08
A
n
d
r
ey A
l
ek
s
eenko
Fix
clang-tidy warning
commit
|
commitdiff
|
tree
2020-09-08
Andrey A
l
ekseenko
Fi
x
"GP
U
d
etection deactivated
"
message when it in
.
.
.
commit
|
commitdiff
|
tree
2020-09-07
Chri
s
tian Blau
Fix clang-format failure
in co
o
rdinatetransformation
.
h
commit
|
commitdiff
|
tree
2020-09-07
A
r
te
m
Zhmuro
v
F
ix
c
lang-for
m
at
commit
|
commitdiff
|
tree
2020-09-02
B
e
rk Hess
Move li
s
t
e
d
and
w
all forces out of do_force_
l
owlevel()
commit
|
commitdiff
|
tree
2020-08-27
M
.
Er
i
c I
r
rgang
Use a heap object
for
i
nputrec in gmx::Mdrunn
e
r
::
m
drunner()
.
commit
|
commitdiff
|
tree
2020-08-20
Alan Gray
Fi
x
b
u
g
in Li
n
c
s
GPU s
e
tup
commit
|
commitdiff
|
tree
2020-08-17
Mark Abrah
a
m
F
i
x
isHostM
e
m
o
r
y
Pinn
e
d for
chang
e
s in CUDA 11
.
0
commit
|
commitdiff
|
tree
2020-08-07
Alan Gray
Re
v
ert "Moder
n
iz
e
STL usa
g
e" for
fixedCapacit
y
Vect
o
r
commit
|
commitdiff
|
tree
2020-07-30
M
.
Eric
Irrgang
R
e
m
ove dis
a
bled test for supe
r
seded fea
t
ure
.
commit
|
commitdiff
|
tree
2020-07-27
Artem Z
h
murov
F
i
x
cl
a
ng-
t
idy warning
commit
|
commitdiff
|
tree
2020-07-24
Simon
C
hrist
Assertio
n
string a
n
d typo fix
commit
|
commitdiff
|
tree
2020-07-07
C
hristian
Blau
M
ove
finali
s
ing routine into
m
top
commit
|
commitdiff
|
tree
2020-07-07
Paul Bauer
Move densityfitting to its own directory
commit
|
commitdiff
|
tree
2020-07-07
Kevin B
o
yd
A
d
d
s
t
r
i
cter ASAN ch
e
cks
commit
|
commitdiff
|
tree
2020-06-29
P
aul B
a
uer
M
a
ke eve
r
ything run on
G
i
tlab
infras
t
ructure
.
commit
|
commitdiff
|
tree
2020-06-24
Paul Bauer
Fix
warning about needing conf
i
g
.
h
commit
|
commitdiff
|
tree
2020-06-16
Ar
t
em Z
h
murov
Add missing end-of-line
in t
h
e GPU
u
pdate
a
ss
i
gnment
.
.
.
commit
|
commitdiff
|
tree
2020-06-05
Art
e
m Zhmurov
Move calculation of kinetic energy to md_support
commit
|
commitdiff
|
tree
2020-06-05
Paul Bau
e
r
Fi
x
fa
i
ling webpage bui
l
d
commit
|
commitdiff
|
tree
2020-06-04
Artem Zhmur
o
v
Make
a error
mes
s
age less co
n
fusin
g
commit
|
commitdiff
|
tree
2020-06-04
Artem Zhmurov
Update
t
he release notes
commit
|
commitdiff
|
tree
2020-06-03
Berk
H
e
ss
F
i
x missing PBC
i
n SHAKE
commit
|
commitdiff
|
tree
2020-05-29
Paul B
a
u
er
Add
t
es
t
for Interact
i
on
L
ist
commit
|
commitdiff
|
tree
2020-05-25
Artem Zhmuro
v
R
e
m
o
v
e depen
d
e
nce
on t_m
d
atoms from GPU
v
ers
i
o
n o
f
.
.
.
commit
|
commitdiff
|
tree
2020-05-23
Artem Zhmurov
Rem
o
ve dependence on t_mdatoms fro
m
pull co
d
e
commit
|
commitdiff
|
tree
2020-05-22
Artem Zhmurov
Remove
d
e
pend
e
nce of const
r
aints on t_mdatoms
commit
|
commitdiff
|
tree
2020-05-20
P
a
ul Bauer
Fix compile errors
commit
|
commitdiff
|
tree
2020-05-20
M
.
E
r
ic
I
rrgang
Make su
r
e images
h
ave /usr/bin/
p
y
thon
commit
|
commitdiff
|
tree
2020-05-19
B
e
rk H
e
ss
R
e
factor print_missing_int
e
ract
i
ons()
commit
|
commitdiff
|
tree
2020-05-19
Paul Bau
e
r
Remove unn
e
cessary includ
e
s of arrayref
.
h
commit
|
commitdiff
|
tree
2020-05-11
Artem Zhmur
o
v
Remove the duplicat
i
ng no
t
e from the release no
t
es
commit
|
commitdiff
|
tree
2020-04-29
A
r
t
e
m
Zhmuro
v
Fix the number of steps check when c
h
eckpoint i
s
loaded
commit
|
commitdiff
|
tree
2020-04-29
Mark Abra
h
am
Fixed several clang-tidy issues
commit
|
commitdiff
|
tree
2020-04-16
A
r
tem Zhmurov
New cool quote
commit
|
commitdiff
|
tree
2020-04-01
M
a
r
k Abraham
Fi
x
m
i
n
or bug with tools t
i
me-unit conve
r
sion
s
commit
|
commitdiff
|
tree
2020-03-25
Artem Zhmurov
Make use of t
h
e
De
v
iceSt
r
ea
m
Manag
e
r
commit
|
commitdiff
|
tree
2020-03-20
Art
e
m Zhmurov
A
d
d OpenCL err
o
r reporting to GPU
r
egion t
i
mer
commit
|
commitdiff
|
tree
2020-03-19
Sz
i
lárd Pál
l
Fix
DLB initial state reporting
commit
|
commitdiff
|
tree
2020-03-18
Mar
k
A
braham
Fi
x
unused variable in PME Open
C
L
k
ernel
commit
|
commitdiff
|
tree
2020-03-18
Artem
Z
hmur
o
v
Mak
e
some doxygen errors more
cle
a
r
commit
|
commitdiff
|
tree
2020-03-13
Mark Abraham
R
e
qu
i
re pa
d
ded a
t
om data for PME GPU
commit
|
commitdiff
|
tree
2020-03-11
Sz
i
lárd Páll
Reorg
a
nize
d
ipole calculation i
n
d
o
_forc
e
commit
|
commitdiff
|
tree
2020-03-11
Artem Zhmuro
v
Fix the post-submi
t
f
ailures
commit
|
commitdiff
|
tree
2020-03-11
Chri
s
tian
B
lau
A
mend
optional documen
t
ation
commit
|
commitdiff
|
tree
2020-03-09
Mark Abr
a
ham
Con
s
olidate
PME
G
P
U
spline infrastructure
commit
|
commitdiff
|
tree
2020-03-07
Paul Baue
r
A
dd c
l
ang-tidy script
commit
|
commitdiff
|
tree
2020-03-05
Berk Hess
Add
I
nterac
t
ionDefini
t
ions
commit
|
commitdiff
|
tree
2020-03-04
Ma
g
nus Lundborg
S
e
parat
e
AWH parameter reading and che
c
kin
g
commit
|
commitdiff
|
tree
2020-03-03
Artem Zhmurov
Move
t
h
e
P
mePPCommG
p
u
in
i
tialization from fo
r
c
erec
.
.
.
commit
|
commitdiff
|
tree
2020-03-02
Pau
l
B
a
ue
r
A
dd Cu
d
a
build to gitlab CI
commit
|
commitdiff
|
tree
2020-02-25
Artem Zhmurov
F
i
x the RV
e
c to fl
o
at3 conversion test
commit
|
commitdiff
|
tree
2020-02-22
Davi
d
van d
e
r Spoe
l
F
ixe
d
bug
in gmx
disre due to inconsistency in input
.
commit
|
commitdiff
|
tree
2020-02-22
Arte
m
Zhmurov
Add missi
n
g
h
ead
e
r an
d
d
isable failing test
commit
|
commitdiff
|
tree
2020-02-20
Artem Zhmuro
v
Do not call PME GPU builder in
C
PU code pat
h
s
commit
|
commitdiff
|
tree
2020-02-20
A
r
t
em Zhmurov
Use GROMACS wrappers for EX
P
EC
T
_THROW/NO_T
H
ROW in PM
E
.
.
.
commit
|
commitdiff
|
tree
2020-02-17
Szil
á
rd Páll
A
d
d simulation workl
o
a
d
fla
g
f
o
r
di
p
ole com
p
utation
commit
|
commitdiff
|
tree
2020-02-15
Szilárd P
á
ll
Fix gpuudpate and gpucomm matr
i
x docs
commit
|
commitdiff
|
tree
2020-02-15
Berk He
s
s
Remove 1 pulse DD reque
s
t
commit
|
commitdiff
|
tree
2020-02-15
Alan Gray
Multip
l
e puls
e
s for GPU
Halo Exchange
commit
|
commitdiff
|
tree
2020-02-11
Ar
t
em Zhmurov
Cle
a
n up
t
rivial fu
n
ction
and dupli
c
a
ting m
a
cr
o
s
e
s
.
.
.
commit
|
commitdiff
|
tree
2020-02-11
Artem Zhmurov
Fix the ni
g
h
t
ly
f
a
il
u
re
commit
|
commitdiff
|
tree
2020-02-08
Artem Zhmurov
Temporary disable RVec->float3 conversion test
t
o
fix
.
.
.
commit
|
commitdiff
|
tree
2020-02-06
Artem Zhmu
r
ov
Move DeviceInfo in
t
o
GPU tr
a
its
commit
|
commitdiff
|
tree
2020-02-05
A
rtem
Z
hmuro
v
Make OpenCL Devi
c
eVen
d
or into
enum class
and
m
o
v
e
to
.
.
.
commit
|
commitdiff
|
tree
2020-02-05
A
r
tem Zhmu
r
ov
Move n
o
n-bond
e
d
i
nitialization out o
f
the forcerec
commit
|
commitdiff
|
tree
2020-02-05
P
a
scal M
e
rz
Tes
t
Padd
e
d
V
ector
t
o Arra
y
Ref c
o
nversi
o
n
commit
|
commitdiff
|
tree
2020-02-05
Artem Z
h
murov
Fi
x
t
ypo i
n
an
d
remove a couple o
f
d
u
pl
i
cates from
.
.
.
commit
|
commitdiff
|
tree
2020-02-01
Art
e
m Zhmurov
C
ouple cool quot
e
s
commit
|
commitdiff
|
tree
2020-02-01
A
r
tem Z
h
mu
r
o
v
Merge "Merge
branch origin/release-2020 into master"
commit
|
commitdiff
|
tree
2020-01-29
Artem Zhmurov
Reorganize GPU stuff initial
i
z
ation in PME-only r
a
nks
commit
|
commitdiff
|
tree
2020-01-29
Artem Zhm
u
rov
Rename Up
d
ateConstraintsCuda to Upd
a
teConstraintsG
p
u
commit
|
commitdiff
|
tree
2020-01-24
Pa
u
l B
a
uer
A
dd co
o
l quotes
commit
|
commitdiff
|
tree
2020-01-24
Szi
l
á
r
d
Páll
F
i
x deadlock in PP-PME b
a
lancing
s
tartup
d
e
l
ay
commit
|
commitdiff
|
tree
2020-01-22
Berk H
e
ss
Cla
r
ify COMM/po
s
r
e
s grom
p
p note
commit
|
commitdiff
|
tree
2020-01-19
Szilárd Páll
Template X buf
f
e
r
o
ps on setFillerCoords
commit
|
commitdiff
|
tree
2020-01-09
Artem Zhmu
r
ov
Change signature of the setPbc(
.
.
.
)
method in
update
.
.
.
commit
|
commitdiff
|
tree
2020-01-09
Artem Zh
m
urov
Make PBC type enumeration
into PbcType enum cl
a
ss
commit
|
commitdiff
|
tree
2020-01-09
Alan Gray
Fix memory address b
u
g in G
P
U P
M
E coordin
a
te address
.
.
.
commit
|
commitdiff
|
tree
2019-12-30
Mark Abra
h
am
Remove
use
o
f tuple in LINCS co
d
e for
G
P
U
implementat
i
o
n
commit
|
commitdiff
|
tree
2019-12-20
P
a
ul
Bauer
Fi
x
w
r
ong he
a
der in re
l
ease notes
commit
|
commitdiff
|
tree
2019-12-18
Alan G
r
ay
F
ix condition
a
l
on assertion
for combining GPU Upd
a
te
.
.
.
commit
|
commitdiff
|
tree
2019-12-17
B
e
rk Hess
Ad
d
note for COM removal with position restraints
commit
|
commitdiff
|
tree
2019-12-17
Arte
m
Zhmurov
Clean-u
p
buffer-ops CUDA kernels
commit
|
commitdiff
|
tree
2019-12-17
S
zilárd Páll
Comment the use of waitCoord
i
natesCopiedToDevice
commit
|
commitdiff
|
tree
2019-12-17
Paul Bau
e
r
Set cor
r
e
c
t d
e
p
e
ndency
for
d
oc b
u
ild on gmxa
p
i
commit
|
commitdiff
|
tree
2019-12-17
Paul Bauer
Fix compiler war
n
ing about
e
xtra
;
commit
|
commitdiff
|
tree
2019-12-17
Szilárd
Páll
A
dd wallcycle counting to Sta
t
ePropagatorDataG
p
u
commit
|
commitdiff
|
tree
2019-12-12
Paul Bauer
Mer
g
e branch
'
origin/release-2020' into master
commit
|
commitdiff
|
tree
2019-12-11
Artem Zhmurov
Enable mo
s
t
o
f the p
u
lling f
l
avors with
G
PU update
commit
|
commitdiff
|
tree
2019-12-10
Artem Zh
m
urov
Av
o
id unnecessary r
e
inter
p
ret_cast of co
o
r
d
inat
e
s buffer
commit
|
commitdiff
|
tree
2019-12-10
Artem Zhmurov
Set GPU update to false
i
n case of a
re
r
un
commit
|
commitdiff
|
tree
2019-11-29
A
rtem
Zhmurov
Make
Leap-Frog CUDA
k
er
n
el
selecti
o
n
safer
commit
|
commitdiff
|
tree
2019-11-28
A
rte
m
Zhmurov
F
i
x
pres
s
u
r
e coupli
n
g with
G
PU update
commit
|
commitdiff
|
tree
2019-11-27
Artem
Z
h
mu
r
ov
Combine two booleans in md loop
commit
|
commitdiff
|
tree
2019-11-27
Mark Abr
a
ham
Disable G
P
U PM
E
-
PP communication
with
mdrun -pm
e
fft
c
pu
commit
|
commitdiff
|
tree
2019-11-26
Alan Gray
Bug
f
i
x f
o
r non
l
ocal
D
2H coordinate
transf
e
r sync
h
r
on
i
z
a
t
ion
commit
|
commitdiff
|
tree
next