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Add test for InteractionList
2020-05-29
Paul Bauer
Add
t
e
s
t for
I
n
teract
i
o
n
List
commit
|
commitdiff
|
tree
2020-05-25
Artem
Z
hmuro
v
Remove dependence o
n
t_m
d
atoms
from GPU
versi
o
n of
.
.
.
commit
|
commitdiff
|
tree
2020-05-23
A
rtem Zhmuro
v
Rem
o
ve dependence o
n
t_mdatoms from pull code
commit
|
commitdiff
|
tree
2020-05-22
Artem
Z
hmurov
Remove dep
e
n
den
c
e of const
r
a
i
n
ts on t_md
a
toms
commit
|
commitdiff
|
tree
2020-05-20
P
aul Bauer
Fix compile erro
r
s
commit
|
commitdiff
|
tree
2020-05-20
M
.
Eric Irrg
a
ng
Make sure images
h
ave /usr/bin/python
commit
|
commitdiff
|
tree
2020-05-19
Berk
H
ess
Re
f
actor print_mi
s
sing_
i
nte
r
actio
n
s()
commit
|
commitdiff
|
tree
2020-05-19
P
a
ul B
a
uer
Remove unnecessary includes
of
a
rr
a
y
r
e
f
.
h
commit
|
commitdiff
|
tree
2020-05-11
Ar
t
em Zhmurov
Remove th
e
duplicating note
f
r
om the release n
o
tes
commit
|
commitdiff
|
tree
2020-04-29
Artem Zhm
u
rov
Fix t
h
e nu
m
ber of
s
t
eps
c
heck when
c
h
ec
k
point is loa
d
ed
commit
|
commitdiff
|
tree
2020-04-29
Mark
A
b
raha
m
Fixed several clang-tidy issu
e
s
commit
|
commitdiff
|
tree
2020-04-16
Artem Zhmurov
N
e
w c
o
ol quote
commit
|
commitdiff
|
tree
2020-04-01
Mark Abraham
F
ix minor bug with tools time-u
n
it conversions
commit
|
commitdiff
|
tree
2020-03-25
Artem Z
h
murov
M
ake use
of
t
he DeviceStr
e
am
M
anager
commit
|
commitdiff
|
tree
2020-03-20
Ar
t
em Zhmuro
v
Add OpenCL
e
rror reporting to GPU region
timer
commit
|
commitdiff
|
tree
2020-03-19
Szilárd Páll
Fi
x
DL
B
initial state
reporting
commit
|
commitdiff
|
tree
2020-03-18
Ma
r
k A
b
raha
m
F
ix
unused variable in
P
M
E OpenCL kerne
l
commit
|
commitdiff
|
tree
2020-03-18
Artem Zh
m
urov
Make some doxyg
e
n
errors more clear
commit
|
commitdiff
|
tree
2020-03-13
Mark A
b
rah
a
m
Require padded
a
tom d
a
ta for PME GPU
commit
|
commitdiff
|
tree
2020-03-11
Szilárd Páll
R
e
o
rga
n
ize dipole
c
alculation i
n
do
_
f
orce
commit
|
commitdiff
|
tree
2020-03-11
Artem Zhmurov
Fix the
p
ost
-
submit failures
commit
|
commitdiff
|
tree
2020-03-11
Christian Blau
Am
e
nd
o
ptional documentation
commit
|
commitdiff
|
tree
2020-03-09
Mark Abraha
m
Consolidate PME GPU spline infra
s
t
ructu
r
e
commit
|
commitdiff
|
tree
2020-03-07
Paul Bauer
Add clang-
t
idy script
commit
|
commitdiff
|
tree
2020-03-05
B
e
rk
H
ess
Add InteractionDefin
i
tions
commit
|
commitdiff
|
tree
2020-03-04
Magnus Lundborg
Sepa
r
ate AWH paramet
e
r rea
d
i
ng and
c
hecking
commit
|
commitdiff
|
tree
2020-03-03
Artem
Z
hmurov
Move the
PmePPCommGpu
i
nitialization from
forcerec
.
.
.
commit
|
commitdiff
|
tree
2020-03-02
Paul Bauer
Add Cuda build to
g
itlab CI
commit
|
commitdiff
|
tree
2020-02-25
Arte
m
Z
hmurov
Fix the RVec to
f
loat3 co
n
versio
n
test
commit
|
commitdiff
|
tree
2020-02-22
David van d
e
r Spoel
Fix
e
d bug in gmx disre due to inconsistency in
i
nput
.
commit
|
commitdiff
|
tree
2020-02-22
Artem Zhmurov
Add mi
s
s
ing heade
r
and disable fa
i
ling tes
t
commit
|
commitdiff
|
tree
2020-02-20
Artem Zhmur
o
v
Do not call PME GPU bu
i
l
der
in CP
U
code paths
commit
|
commitdiff
|
tree
2020-02-20
Artem Zh
m
urov
U
se GROMACS wrapp
e
rs for EXPEC
T
_THROW/
N
O_THROW in PME
.
.
.
commit
|
commitdiff
|
tree
2020-02-17
Szil
á
rd Páll
Add simu
l
atio
n
wo
r
klo
a
d flag for dipole c
o
mputation
commit
|
commitdiff
|
tree
2020-02-15
Szilárd Pá
l
l
Fi
x
gpuudpat
e
and gpucomm matrix docs
commit
|
commitdiff
|
tree
2020-02-15
Berk Hess
Remove 1 pu
l
s
e
DD r
e
que
s
t
commit
|
commitdiff
|
tree
2020-02-15
Alan
Gray
Multiple
pu
l
ses f
o
r GPU Halo
E
xchange
commit
|
commitdiff
|
tree
2020-02-11
A
rtem
Zhmurov
Clean u
p
trivial funct
i
on
a
nd duplic
a
ting ma
c
r
o
ses
.
.
.
commit
|
commitdiff
|
tree
2020-02-11
A
r
tem Zhmurov
Fix
the
n
ightly failure
commit
|
commitdiff
|
tree
2020-02-08
Artem Zhm
u
rov
Temporary di
s
able
R
Vec->float3 conve
r
sion
t
est to fix
.
.
.
commit
|
commitdiff
|
tree
2020-02-06
Artem Zhmurov
Move DeviceInfo into GPU traits
commit
|
commitdiff
|
tree
2020-02-05
Artem
Zhmurov
M
a
ke
O
penCL
DeviceVendor into
e
nu
m
class and mov
e
to
.
.
.
commit
|
commitdiff
|
tree
2020-02-05
A
r
tem Zhmurov
Move non-bonded init
i
alizat
i
on out
o
f
the forcerec
commit
|
commitdiff
|
tree
2020-02-05
Pas
c
al Merz
Test PaddedVect
o
r to ArrayRef conversion
commit
|
commitdiff
|
tree
2020-02-05
Artem Zhmu
r
ov
F
i
x ty
p
o in and remove
a
couple of duplicates from
.
.
.
commit
|
commitdiff
|
tree
2020-02-01
Artem Zhmurov
Cou
p
le
c
ool qu
o
tes
commit
|
commitdiff
|
tree
2020-02-01
Arte
m
Zhmur
o
v
Mer
g
e "Merge
bran
c
h
origin/releas
e
-2020 into master"
commit
|
commitdiff
|
tree
2020-01-29
Artem Zhmurov
Reorganize GPU stuff ini
t
ialization in PME-only ranks
commit
|
commitdiff
|
tree
2020-01-29
Artem Zhmurov
R
ena
m
e Update
C
onstraintsCuda to Upda
t
eConstraintsGpu
commit
|
commitdiff
|
tree
2020-01-24
Paul Bauer
Add cool q
u
o
t
e
s
commit
|
commitdiff
|
tree
2020-01-24
Szilárd Páll
Fix deadlock
in PP
-
P
M
E
b
a
l
a
nc
i
n
g
startup delay
commit
|
commitdiff
|
tree
2020-01-22
B
e
rk H
e
s
s
Clarify COMM/p
o
sre
s
gro
m
p
p
n
o
te
commit
|
commitdiff
|
tree
2020-01-19
Szi
l
árd Páll
Template X buffer o
p
s on setFiller
C
oords
commit
|
commitdiff
|
tree
2020-01-09
A
r
tem Zh
m
urov
Change
s
igna
t
u
re of the set
P
bc(
.
.
.
) me
t
h
o
d
i
n
u
pda
t
e
.
.
.
commit
|
commitdiff
|
tree
2020-01-09
Art
e
m Zhmurov
Make
P
BC
t
y
pe enumeration into PbcT
y
pe enum class
commit
|
commitdiff
|
tree
2020-01-09
Ala
n
Gray
Fix memory addre
s
s bug in
GPU PME coo
r
dinat
e
add
r
ess
.
.
.
commit
|
commitdiff
|
tree
2019-12-30
Mark
A
braham
Remo
v
e use of tuple in
L
INCS code f
o
r GPU i
m
ple
m
e
ntation
commit
|
commitdiff
|
tree
2019-12-20
P
a
ul Bau
e
r
Fix wro
n
g header in release n
o
tes
commit
|
commitdiff
|
tree
2019-12-18
Alan Gra
y
Fix con
d
itional on assertion for combining GPU Update
.
.
.
commit
|
commitdiff
|
tree
2019-12-17
Berk Hess
Add
n
ote for COM removal with
p
osition restraints
commit
|
commitdiff
|
tree
2019-12-17
Art
e
m Zhmuro
v
Clean-up buffer-ops CUDA
k
ernels
commit
|
commitdiff
|
tree
2019-12-17
Szilár
d
P
á
ll
Co
m
ment
t
he u
s
e of waitCoordin
a
tesCop
i
edToDevic
e
commit
|
commitdiff
|
tree
2019-12-17
Paul
B
auer
Set cor
r
ect depe
n
dency
f
or doc
b
uild on gmxapi
commit
|
commitdiff
|
tree
2019-12-17
Paul Ba
u
er
Fix compi
l
e
r
w
a
rn
i
ng a
b
out extra
;
commit
|
commitdiff
|
tree
2019-12-17
Szi
l
árd Páll
Add
wal
l
cycle coun
t
ing to StateP
r
opagatorDataGpu
commit
|
commitdiff
|
tree
2019-12-12
Paul Bauer
Merge bra
n
ch 'origin/release-2
0
2
0
'
into
master
commit
|
commitdiff
|
tree
2019-12-11
Artem Zhmurov
En
a
ble most of the pulling flavors with GPU up
d
ate
commit
|
commitdiff
|
tree
2019-12-10
Artem
Z
hmurov
A
v
oid unnecessary reinterpret_cast of co
o
rdinates buffe
r
commit
|
commitdiff
|
tree
2019-12-10
Artem Zhmurov
S
et GPU u
p
date to
f
als
e
in
case of
a
rerun
commit
|
commitdiff
|
tree
2019-11-29
Art
e
m Zhmur
o
v
Make Leap-Frog CUDA ker
n
e
l selection safe
r
commit
|
commitdiff
|
tree
2019-11-28
Artem Z
h
murov
Fix p
r
essure coupling with GPU update
commit
|
commitdiff
|
tree
2019-11-27
Artem Zhmurov
Combine two booleans in
md loop
commit
|
commitdiff
|
tree
2019-11-27
Mark
A
braham
Disable
GP
U
PME-PP commun
i
cation wit
h
m
dru
n
-pmefft cpu
commit
|
commitdiff
|
tree
2019-11-26
Alan
G
ray
Bug fix for nonlocal D2H co
o
rd
i
nate transfer synchronization
commit
|
commitdiff
|
tree
2019-11-23
Arte
m
Z
h
murov
New cool
q
u
ote
commit
|
commitdiff
|
tree
2019-11-20
A
l
a
n Gray
Move pmePpCommGpu re
s
et outside do_m
d
commit
|
commitdiff
|
tree
2019-11-19
M
a
r
k
Abraham
Updated r
e
lease notes for CODATA up
d
ate
commit
|
commitdiff
|
tree
2019-11-19
A
rtem Zhmurov
F
i
x icc-
1
9 warning in night
l
y
matrix
commit
|
commitdiff
|
tree
2019-11-15
Artem Zhmuro
v
Removing cod
e
du
p
lic
a
tio
n
s
i
n S
t
atePropaga
t
o
rDataGpu
commit
|
commitdiff
|
tree
2019-11-13
Paul Bauer
A
d
d build
t
o run c
l
an
g
-
f
ormat update on Jenki
n
s
commit
|
commitdiff
|
tree
2019-11-03
S
z
ilár
d
Páll
Impr
o
ve SimulationWorkload doxyg
e
n
commit
|
commitdiff
|
tree
2019-10-30
Berk Hess
Fix walls w
i
th GPU update
commit
|
commitdiff
|
tree
2019-10-29
Berk
Hess
Disable p
r
essure coup
l
in
g
with GPU updat
e
commit
|
commitdiff
|
tree
2019-10-28
S
z
ilár
d
Páll
Ex
t
end
Sim
u
lationWo
r
kload with CPU flags
commit
|
commitdiff
|
tree
2019-10-21
Sz
i
lárd P
á
l
l
O
v
erride GMX_GPU_DD_COMMS if nonbo
n
deds
a
re off
commit
|
commitdiff
|
tree
2019-10-18
Artem Zhmu
r
ov
R
e
mo
v
e exce
s
sive
H
2D and D2H coordinate
s
copies when
.
.
.
commit
|
commitdiff
|
tree
2019-10-17
S
zilárd Pá
l
l
D
isable GMX_GPU_
P
ME_PP_COMMS if P
M
E i
s
not offloa
d
e
d
commit
|
commitdiff
|
tree
2019-10-16
Szilárd
Páll
F
i
x initializ
a
tion of field in
PME
d
a
t
a structure
commit
|
commitdiff
|
tree
2019-10-16
Artem Z
h
murov
Link GPU for
c
e
p
roducer and con
s
umer tasks
commit
|
commitdiff
|
tree
2019-10-15
Alan Gray
PME/PP GPU Pimpl Class an
d
GP
U
->CPU
C
ommunication
f
o
r
.
.
.
commit
|
commitdiff
|
tree
2019-10-15
Szil
á
rd
P
áll
Link GPU c
o
ordinate producer and consumer tasks
commit
|
commitdiff
|
tree
2019-10-14
Artem Zhmurov
Add separa
t
e
c
onstr
u
ctor to StatePropagatorData
G
pu
.
.
.
commit
|
commitdiff
|
tree
2019-10-13
Szilárd
P
á
l
l
Ena
b
le StatePropa
g
atorGpuDat
a
for force tr
a
nsfers
commit
|
commitdiff
|
tree
2019-10-13
Szilárd Páll
Move b
u
ffer ops
/
PME F r
e
duction flags
into
Ste
p
Wor
k
load
commit
|
commitdiff
|
tree
2019-10-12
A
r
tem Zhmurov
Centralize m
a
nagement of fo
r
ces ready
o
n GPU eve
n
t
commit
|
commitdiff
|
tree
2019-10-12
Artem
Z
hmurov
C
h
ange copy
mo
d
e t
o
Async in PME only ra
n
k
commit
|
commitdiff
|
tree
2019-10-11
Artem Z
h
murov
Wrong localit
y
was
used whe
n
i
gn
o
ri
n
g
th
e
PME force
.
.
.
commit
|
commitdiff
|
tree
2019-10-10
Szil
á
rd Páll
Mi
g
rate code to
u
sing Si
m
u
l
ationWorkload
f
l
a
gs
commit
|
commitdiff
|
tree
2019-10-10
S
z
ilárd
Páll
Remove incorrect
GPU
task depe
n
den
c
y
commit
|
commitdiff
|
tree
2019-10-10
Szilárd Páll
P
a
ss
list of Even
t
Synchronizers to GPU reduction
commit
|
commitdiff
|
tree
next