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Simplify PME GPU constants
2020-03-18
Mark Abraham
Simplify PME GPU co
n
stants
commit
|
commitdiff
|
tree
2020-03-13
A
r
t
em Zhmurov
Combine initia
l
ization rout
i
n
e
s for
G
P
Us assigned to
.
.
.
commit
|
commitdiff
|
tree
2020-03-13
Ar
t
em Zhmur
o
v
R
emove str
e
am from GPU ke
r
nel launch config
commit
|
commitdiff
|
tree
2020-03-03
P
a
u
l
Bauer
Alw
a
ys
h
ash files when b
u
ilding from
r
e
l
e
ase tar
b
all
commit
|
commitdiff
|
tree
2020-02-26
Szilárd Pá
l
l
Avoid mdrun ter
m
i
nate due to GPU sanity
c
heck errors
commit
|
commitdiff
|
tree
2020-02-26
Szilárd Páll
Do
c
ument NVIDIA
O
p
e
nCL broken on Volta
and T
u
rin
g
commit
|
commitdiff
|
tree
2020-02-11
S
z
ilá
r
d Pá
l
l
Fix incorrect GPU update
t
ask assignment fallback
commit
|
commitdiff
|
tree
2020-01-31
Szil
á
rd P
á
ll
Remove BufferOpsUseGpu enum
commit
|
commitdiff
|
tree
2020-01-20
Arte
m
Zhm
u
rov
Rename Sett
l
e
Cuda
t
o SettleGpu
commit
|
commitdiff
|
tree
2020-01-10
Szilá
r
d Páll
I
mpr
o
v
e mdrun p
e
r
f
o
r
mance
user guide
commit
|
commitdiff
|
tree
2019-12-04
Christian Blau
Remove cutoff-scheme
g
r
o
up from default mdout
.
m
d
p ou
t
pu
t
commit
|
commitdiff
|
tree
2019-11-26
Artem
Zhmurov
Remove the PBC ma
n
a
gement f
r
om LINCS, SETTLE and
Leap
.
.
.
commit
|
commitdiff
|
tree
2019-10-31
B
e
rk
H
ess
Update GPU
u
p
da
t
e
res
t
rictions
commit
|
commitdiff
|
tree
2019-10-30
Jonatha
n
Vincent
Update PME CUDA
s
pread/g
a
the
r
commit
|
commitdiff
|
tree
2019-10-29
Artem Zhmurov
S
witch
t
h
e GPU buffer
o
ps
on wh
e
n
u
pda
t
e
i
s
o
n GPU
commit
|
commitdiff
|
tree
2019-10-28
A
rtem Z
h
mur
o
v
Fix missin
g
c
oordinate D2
H
c
opy with GPU
u
pdate and
.
.
.
commit
|
commitdiff
|
tree
2019-10-28
Artem Zhmuro
v
Add haveCpuLoca
l
Fo
r
ces f
l
a
g to DomainLifetim
e
W
o
rkload
commit
|
commitdiff
|
tree
2019-10-28
Artem Zhmurov
Allow using
u
pdate flag
commit
|
commitdiff
|
tree
2019-10-22
A
r
tem Zh
m
ur
o
v
Remove unnecessary
CUDA stream synchro
n
iz
a
ti
o
n
calls
commit
|
commitdiff
|
tree
2019-10-22
A
r
tem Zh
m
urov
Rename havePos
i
tionRestra
i
nts(
.
.
.
) to haveRestraint
s
.
.
.
commit
|
commitdiff
|
tree
2019-10-21
Szilá
r
d P
á
ll
R
e
m
ove unsupported config
s
from t
h
e gpuupdate matri
x
commit
|
commitdiff
|
tree
2019-10-21
Alan Gray
G
PU Coord
i
nate
PM
E
/PP Communicatio
n
s
commit
|
commitdiff
|
tree
2019-10-18
Alan
Gray
GPU Re
c
eive for
PME/P
P
G
P
U Force Comm
u
nication
s
commit
|
commitdiff
|
tree
2019-10-18
Paul
B
auer
Use clang-tidy-
8
commit
|
commitdiff
|
tree
2019-10-17
S
z
i
lárd Páll
F
ix clang-tidy warnings in gp
u
hal
o
exchange_imp
l
.
cuh
commit
|
commitdiff
|
tree
2019-10-15
Szilárd Páll
Trigger sync
h
ronizer
w
hen local forces ar
e
ready
commit
|
commitdiff
|
tree
2019-10-15
Artem Zhmurov
F
i
x the single-GP
U
update-constraints
commit
|
commitdiff
|
tree
2019-10-10
Szi
l
árd Páll
Fi
x
condi
t
ions fo
r
building StatePropagatorData
G
pu
commit
|
commitdiff
|
tree
2019-10-10
Szilárd Páll
Construc
t
a struct with development feature flags
commit
|
commitdiff
|
tree
2019-10-03
Berk
H
ess
Fix GPU atom
data ini
t
timer issue
commit
|
commitdiff
|
tree
2019-10-02
Arte
m
Z
hmurov
Eliminat
e
D2D copy
i
n
update constraints
commit
|
commitdiff
|
tree
2019-09-25
Sz
i
l
árd Páll
Merge remote-tr
a
cking b
r
anch
'
ori
g
in/
r
e
l
ease-2019'
commit
|
commitdiff
|
tree
2019-09-18
Szi
l
árd
P
áll
Set
up workload da
t
a structu
r
es
commit
|
commitdiff
|
tree
2019-09-18
Pau
l
Bauer
Fix M
S
VC warning
commit
|
commitdiff
|
tree
2019-09-17
Paul
Bauer
Add
d
eprecatio
n
n
ote for
3
2 bit
commit
|
commitdiff
|
tree
2019-09-16
Szil
á
rd
P
áll
Re
f
act
o
r
GPU
b
uf
ops-
r
elated launches in do_force()
commit
|
commitdiff
|
tree
2019-09-13
Szilárd Pá
l
l
Fix GPU X
b
u
ffer ops
w
i
t
h empty domain
commit
|
commitdiff
|
tree
2019-09-11
A
r
tem Zhmur
o
v
D
e
co
u
ple coordinates buffer manage
m
ent
f
rom
b
uf
f
er
.
.
.
commit
|
commitdiff
|
tree
2019-09-11
Ar
t
em Zhmur
o
v
R
e
organize PME code:
commit
|
commitdiff
|
tree
2019-09-11
Szilárd Páll
Fix
g
puc
o
m
m matr
i
x
commit
|
commitdiff
|
tree
2019-09-06
Mark Abraham
Clean
u
p comm
r
ec un
i
formly
commit
|
commitdiff
|
tree
2019-09-04
Berk Hes
s
Col
l
e
c
t
s
e
tting
s
f
o
r DD
in DDSettings
commit
|
commitdiff
|
tree
2019-09-03
Berk Hess
Remove gmx_
d
omdec_t fr
o
m dd_choose_grid(
)
commit
|
commitdiff
|
tree
2019-09-03
Berk
H
ess
Extact UnitCellInfo from gm
x
_domdec_t
commit
|
commitdiff
|
tree
2019-09-02
Mark Abraha
m
M
o
v
e initi
a
lizat
i
on of clFFT
commit
|
commitdiff
|
tree
2019-08-26
M
ark Abraham
Converted a CUDA config to us
e
clang host-only c
o
mpilat
i
on
commit
|
commitdiff
|
tree
2019-08-23
Szilárd Páll
F
ix clang t
i
dy
warnings in CUDA build
commit
|
commitdiff
|
tree
2019-08-21
Mark Abraham
Impr
o
ve o
r
g
anization o
f
LINCS
r
e
p
ort
i
n
g
commit
|
commitdiff
|
tree
2019-08-15
Alan Gray
PME red
u
c
tion for CUDA F buffer operations
commit
|
commitdiff
|
tree
2019-08-12
Szilá
r
d
Páll
Fix hwloc
f
ind pa
c
kage namin
g
a
nd quiet
n
ess i
s
s
u
es
commit
|
commitdiff
|
tree
2019-07-26
Berk
H
e
s
s
Remove sh_invrc6 from interaction_const_t
commit
|
commitdiff
|
tree
2019-07-19
Alan Gr
a
y
F
b
u
ffer
o
perations
in CUDA
commit
|
commitdiff
|
tree
2019-07-16
Mark Abraham
Add gpubufferop
s
test matrix
commit
|
commitdiff
|
tree
2019-07-11
Sz
i
lárd
Páll
Use
H
ostVector for Grid/GridSet data
need on-GPU
commit
|
commitdiff
|
tree
2019-07-04
Szilárd Páll
Bum
p
latest CUDA +
gcc in the
p
re-submit ma
t
rix
commit
|
commitdiff
|
tree
2019-07-04
Szi
l
á
r
d Páll
Fix a
-Wformat-t
r
uncat
i
on warni
n
g in tng
commit
|
commitdiff
|
tree
2019-07-01
Ala
n
Gray
Bug fix and simplification for
CUDA X Buffer Ops
commit
|
commitdiff
|
tree
2019-06-17
Berk Hess
Simplify GPU nbnxm x conversion
commit
|
commitdiff
|
tree
2019-05-22
Alan Gray
Code qualit
y
i
m
proveme
n
t
s
fo
r
CUDA position buf
f
er ops
commit
|
commitdiff
|
tree
2019-05-20
Szilárd Páll
Impro
v
e X bu
f
fer ops kernel
commit
|
commitdiff
|
tree
2019-05-10
Alan Gray
P
osition buffer o
p
s in C
U
DA
commit
|
commitdiff
|
tree
2019-03-27
B
e
rk Hess
Fix nbnxm
OpenCL with cluster size 4
commit
|
commitdiff
|
tree
2019-02-07
Szil
á
rd Páll
R
e
qui
r
e
a 64-bit pla
t
f
o
rm for OpenCL
commit
|
commitdiff
|
tree
2019-01-18
Mark Abra
h
am
I
mprove nv
c
c error
r
eporting
commit
|
commitdiff
|
tree
2019-01-02
Szilárd
Páll
Fix c
l
ang 6 war
n
ing
commit
|
commitdiff
|
tree
2018-12-31
Szilárd Páll
Fix release notes typo
commit
|
commitdiff
|
tree
2018-12-20
Szilárd Páll
Me
r
ge "M
e
rge branch release-20
1
8 into rel
e
as
e
-
201
9
.
.
.
commit
|
commitdiff
|
tree
2018-12-18
S
z
ilárd Páll
Merge release-2019 branch into master
commit
|
commitdiff
|
tree
2018-12-18
Be
r
k He
s
s
Use s
t
d::vector
in LINCS
commit
|
commitdiff
|
tree
2018-12-17
Sz
i
l
árd Páll
F
ix G
M
X
_BUILD_O
W
N
_
FFTW_URL CMake
c
ache
e
ntry typ
e
commit
|
commitdiff
|
tree
2018-12-17
Paul Bauer
Add matrix entry
to test external FFTW bu
i
ld
commit
|
commitdiff
|
tree
2018-12-17
Paul Bauer
Fix FFTW build
commit
|
commitdiff
|
tree
2018-12-13
Szilárd Páll
Av
o
id
s
purio
u
s timing
i
n
bonded GPU launch su
b
counter
commit
|
commitdiff
|
tree
2018-11-26
Mark
Abra
h
am
Clean up initial log o
u
tput
commit
|
commitdiff
|
tree
2018-11-22
M
ark Abr
a
ham
In
t
roduce Pp
F
orceWorkload
commit
|
commitdiff
|
tree
2018-11-07
Szil
á
r
d Páll
Re-enable the armc
l
ang pos
t
-submit build
commit
|
commitdiff
|
tree
2018-11-07
M
a
rk
A
braham
Suppress clang warnings about QMMM code
commit
|
commitdiff
|
tree
2018-11-01
M
a
rk
Abr
a
ham
S
t
op using hwlo
c
on old ARM slave
commit
|
commitdiff
|
tree
2018-10-31
Berk
He
s
s
Pin important
buffers
i
n CUDA bondeds
commit
|
commitdiff
|
tree
2018-10-22
Mar
k
Abrah
a
m
Fix clang CUDA
w
arnings
commit
|
commitdiff
|
tree
2018-10-14
S
zilár
d
Páll
Fix mor
e
clang-
6
warnings in
CUDA code
commit
|
commitdiff
|
tree
2018-10-08
Rola
n
d
Schulz
Fix
OC
L
c
o
mpiler wa
r
nin
g
s
commit
|
commitdiff
|
tree
2018-10-08
Roland Schulz
Remove ma
j
o
r
i
t
y
of OCL command line constan
t
s
commit
|
commitdiff
|
tree
2018-10-07
S
z
ilárd Páll
Use new GPU slave for AMD
O
penC
L
v
erify ru
n
s
commit
|
commitdiff
|
tree
2018-10-05
Rolan
d
Schulz
Fix mult
i
ple bugs de
t
ected on Windows
commit
|
commitdiff
|
tree
2018-10-04
Roland Schulz
U
s
e subgr
o
up for warp_a
n
y a
n
d CJ4
prefetch
commit
|
commitdiff
|
tree
2018-10-04
Mark A
b
r
aham
R
e
place CUDA call deprecated
in CUDA 10
commit
|
commitdiff
|
tree
2018-09-27
Roland Sch
u
l
z
Recog
n
ize Intel GPU as compatible
commit
|
commitdiff
|
tree
2018-09-13
Rolan
d
Schu
l
z
Re
m
o
ve sparc64_hpc
_
ace nonbonded
kernels
commit
|
commitdiff
|
tree
2018-09-07
Mark Abraham
M
inor fi
x
es to GPU
b
uild system
commit
|
commitdiff
|
tree
2018-08-27
Al
e
ksei Iu
p
inov
Prepare pme-gpu-types
.
h for OpenC
L
commit
|
commitdiff
|
tree
2018-08-21
S
z
i
l
á
rd
Pál
l
Reques
t
flushi
n
g denorms to zero in
O
penCL
commit
|
commitdiff
|
tree
2018-06-25
Aleks
e
i Iupinov
Move
v
ec
t
ype_ops
.
clh int
o
gpu_
u
tils
commit
|
commitdiff
|
tree
2018-06-25
Alekse
i
Iupinov
Move
t
h
e
PME GPU kernel
la
u
nch functions into pme-gpu
.
.
.
commit
|
commitdiff
|
tree
2018-05-31
Aleksei Iupinov
P
ME
OpenCL 3D FFT
t
rans
f
orm is implemented, using cl
F
FT
commit
|
commitdiff
|
tree
2018-05-30
Ale
k
sei I
u
p
inov
Make PME GPU
s
tructure
s
use D
e
viceBuffer
commit
|
commitdiff
|
tree
2018-05-29
Szilárd Páll
Switch to CUDA 9
.
2 + gcc 7
commit
|
commitdiff
|
tree
2018-04-20
Szilárd Páll
Mi
n
or fix for pre-submit
m
a
t
r
ix
d
ocs
commit
|
commitdiff
|
tree
2018-04-19
Szi
l
árd Páll
Move t
h
e
PME G
P
U clearing to
the end o
f
the step
commit
|
commitdiff
|
tree
2018-04-18
Mark Abraham
Intr
o
duce gmx_used
_
in_
d
ebug
commit
|
commitdiff
|
tree
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