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Improve mdrun performance user guide
2020-01-10
Szilárd Pál
l
I
m
pro
v
e mdrun performance user guide
commit
|
commitdiff
|
tree
2019-12-04
Christian B
l
a
u
Rem
o
ve
cuto
f
f-scheme group
f
rom
d
e
fault mdou
t
.
mdp out
p
ut
commit
|
commitdiff
|
tree
2019-10-31
Berk Hess
Update
GP
U
update restrictions
commit
|
commitdiff
|
tree
2019-10-30
Jonathan Vincent
Updat
e
P
ME CUDA sp
r
ead/gather
commit
|
commitdiff
|
tree
2019-10-29
Artem Zhmurov
S
w
itch the GP
U
buf
f
e
r ops
on when updat
e
is on GPU
commit
|
commitdiff
|
tree
2019-10-28
Arte
m
Zhmurov
F
ix missing coor
d
ina
t
e D2H copy wit
h
GPU up
d
ate and
.
.
.
commit
|
commitdiff
|
tree
2019-10-28
A
r
tem Zhmur
o
v
Add
haveCpuLocalForc
e
s
flag
to DomainLifetimeWorkload
commit
|
commitdiff
|
tree
2019-10-28
Artem Zhmu
r
ov
A
llow using updat
e
flag
commit
|
commitdiff
|
tree
2019-10-22
Artem Zhmurov
Re
m
ove unne
c
essa
r
y CUDA stream synchronizatio
n
call
s
commit
|
commitdiff
|
tree
2019-10-22
Artem Zhmurov
R
e
name have
P
ositio
n
Restraint
s
(
.
.
.
) to haveRestraints
.
.
.
commit
|
commitdiff
|
tree
2019-10-21
S
z
ilárd Páll
Remove
unsup
p
orted configs
f
r
om the gpuupdate matrix
commit
|
commitdiff
|
tree
2019-10-21
Alan Gray
GPU
C
oordinate
P
ME/PP Communications
commit
|
commitdiff
|
tree
2019-10-18
Alan Gr
a
y
GPU Receive fo
r
PME/P
P
GPU Force Co
m
mun
i
cations
commit
|
commitdiff
|
tree
2019-10-18
P
aul Bauer
Use clan
g
-tidy
-
8
commit
|
commitdiff
|
tree
2019-10-17
Szi
l
árd Páll
Fix cl
a
ng-tidy warnings in gpu
h
aloex
c
hange_impl
.
c
u
h
commit
|
commitdiff
|
tree
2019-10-15
Sz
i
l
árd Páll
Trigger sync
h
r
o
n
izer when local
f
orc
e
s are ready
commit
|
commitdiff
|
tree
2019-10-15
Artem Z
h
murov
Fix the si
n
g
l
e-GPU update-constraints
commit
|
commitdiff
|
tree
2019-10-10
Szilárd Páll
Fix condi
t
i
ons for b
u
ild
i
ng StatePropag
a
torDataGp
u
commit
|
commitdiff
|
tree
2019-10-10
Szilárd Pál
l
C
onstruct
a
struct with dev
e
l
opment feature f
l
ag
s
commit
|
commitdiff
|
tree
2019-10-03
Berk Hess
Fi
x
GPU atom
data init t
i
mer is
s
u
e
commit
|
commitdiff
|
tree
2019-10-02
Artem Zhmu
r
ov
Eliminate D2D copy in update constraints
commit
|
commitdiff
|
tree
2019-09-25
Szi
l
árd
P
áll
Merge remote-
t
r
ackin
g
branch 'origin/
r
e
l
eas
e
-2019'
commit
|
commitdiff
|
tree
2019-09-18
Szil
á
rd
P
á
ll
Set up workload data
s
t
ructu
r
e
s
commit
|
commitdiff
|
tree
2019-09-18
Pau
l
B
a
u
e
r
Fix
MSVC warning
commit
|
commitdiff
|
tree
2019-09-17
Paul Bauer
Add d
e
pr
e
cation note
f
or 32 bit
commit
|
commitdiff
|
tree
2019-09-16
Szilárd
Pál
l
Refa
c
tor G
P
U buf ops-related
launc
h
es in do_force()
commit
|
commitdiff
|
tree
2019-09-13
Szil
á
rd Páll
Fix GPU X buffer o
p
s w
i
th
empty domain
commit
|
commitdiff
|
tree
2019-09-11
Artem Zhmurov
D
ecoup
l
e
c
o
ordinates
buffer m
a
nagement from buffer
.
.
.
commit
|
commitdiff
|
tree
2019-09-11
Artem Zhmurov
Reorganize PME code:
commit
|
commitdiff
|
tree
2019-09-11
Szil
á
r
d P
á
ll
Fix g
p
ucomm matrix
commit
|
commitdiff
|
tree
2019-09-06
Mark
A
braham
Clean up comm
r
ec
u
n
iformly
commit
|
commitdiff
|
tree
2019-09-04
Berk Hess
Co
l
lect settin
g
s for D
D
in DDS
e
tting
s
commit
|
commitdiff
|
tree
2019-09-03
Berk He
s
s
R
e
move
g
mx_domdec_t from dd_ch
o
ose_grid()
commit
|
commitdiff
|
tree
2019-09-03
Berk
H
ess
E
x
tact
U
nitCellInfo f
r
o
m
gmx_
d
om
d
ec_t
commit
|
commitdiff
|
tree
2019-09-02
Ma
r
k Ab
r
a
h
a
m
Move in
i
tializa
t
ion of clFFT
commit
|
commitdiff
|
tree
2019-08-26
Mark Ab
r
aham
Converted
a
CUD
A
c
onf
i
g to use clang host-only compil
a
tion
commit
|
commitdiff
|
tree
2019-08-23
Sz
i
lárd Páll
Fix clang tidy warnings
i
n CUDA build
commit
|
commitdiff
|
tree
2019-08-21
Mark Abraham
Im
p
rov
e
organ
i
zation
of LINC
S
r
e
porti
n
g
commit
|
commitdiff
|
tree
2019-08-15
Alan Gray
PME reduction f
o
r CUDA F buffer operations
commit
|
commitdiff
|
tree
2019-08-12
S
zilárd Páll
Fix hwlo
c
fin
d
packa
g
e
naming and qui
e
tness iss
u
es
commit
|
commitdiff
|
tree
2019-07-26
Berk
H
ess
Remove s
h
_inv
r
c6
f
rom interaction_const_t
commit
|
commitdiff
|
tree
2019-07-19
Alan Gray
F buff
e
r oper
a
tions in CUDA
commit
|
commitdiff
|
tree
2019-07-16
Mark Abraham
Add gpu
b
ufferops te
s
t mat
r
i
x
commit
|
commitdiff
|
tree
2019-07-11
S
z
ilárd Páll
Use HostVector fo
r
G
rid/Gri
d
Set data need
o
n-GPU
commit
|
commitdiff
|
tree
2019-07-04
Szilárd Páll
B
u
mp latest C
U
DA
+
gcc
i
n
the pre-sub
m
i
t
m
a
trix
commit
|
commitdiff
|
tree
2019-07-04
Sz
i
lárd Páll
Fi
x
a -Wformat-truncation warning in tng
commit
|
commitdiff
|
tree
2019-07-01
Alan Gray
Bug fix and simplificat
i
on
fo
r
CUDA X Buffer Op
s
commit
|
commitdiff
|
tree
2019-06-17
Berk Hess
Si
m
plify GPU nbn
x
m x conversion
commit
|
commitdiff
|
tree
2019-05-22
Alan Gray
Code quali
t
y improvements for
CUDA posit
i
on buffer ops
commit
|
commitdiff
|
tree
2019-05-20
Szilárd Páll
Improve X
b
u
ffer op
s
kernel
commit
|
commitdiff
|
tree
2019-05-10
Alan Gray
Position buffe
r
ops in CUD
A
commit
|
commitdiff
|
tree
2019-03-27
Berk Hess
F
i
x nbnxm OpenCL
wi
t
h c
l
u
ste
r
size 4
commit
|
commitdiff
|
tree
2019-02-07
Szilá
r
d Pál
l
R
eq
u
ire a 64-bit platform for OpenCL
commit
|
commitdiff
|
tree
2019-01-18
Mark Abraham
I
m
prove nvcc
error rep
o
rt
i
ng
commit
|
commitdiff
|
tree
2019-01-02
Szilárd Páll
F
i
x clang 6 warning
commit
|
commitdiff
|
tree
2018-12-31
S
z
ilárd Páll
Fix release note
s
typo
commit
|
commitdiff
|
tree
2018-12-20
Szil
á
rd Páll
Merge "Merge branch re
l
eas
e
-2018 into release-2019
.
.
.
commit
|
commitdiff
|
tree
2018-12-18
Szilárd
Páll
Merge
release-2019 branch into master
commit
|
commitdiff
|
tree
2018-12-18
Berk Hes
s
Use std:
:
vector in LINCS
commit
|
commitdiff
|
tree
2018-12-17
Szilárd
P
áll
Fix
G
MX_BUI
L
D_OWN_F
F
TW_URL CMake
c
ac
h
e
e
ntr
y
type
commit
|
commitdiff
|
tree
2018-12-17
Paul Bauer
Add m
a
trix entr
y
to test externa
l
FF
T
W b
u
i
ld
commit
|
commitdiff
|
tree
2018-12-17
Paul Ba
u
er
F
i
x
F
FTW build
commit
|
commitdiff
|
tree
2018-12-13
Szilárd Páll
Avoid spuri
o
us timin
g
in bonded G
P
U laun
c
h subcount
e
r
commit
|
commitdiff
|
tree
2018-11-26
Mar
k
Ab
r
aha
m
Clean up
i
ni
t
i
al log
output
commit
|
commitdiff
|
tree
2018-11-22
Mark Abraha
m
Introduce Pp
F
orceW
o
rkload
commit
|
commitdiff
|
tree
2018-11-07
Szilárd Páll
Re-
e
nable the armclang post-submit buil
d
commit
|
commitdiff
|
tree
2018-11-07
M
a
r
k Abraham
Su
p
press cl
a
n
g
w
a
r
nings about
Q
MMM code
commit
|
commitdiff
|
tree
2018-11-01
Mark A
b
r
a
ham
Stop using
h
wl
o
c on
o
ld ARM slav
e
commit
|
commitdiff
|
tree
2018-10-31
Ber
k
Hes
s
Pi
n
i
m
portant
buffers in
C
UDA bondeds
commit
|
commitdiff
|
tree
2018-10-22
Mark Abraham
F
i
x clang CUDA warn
i
ngs
commit
|
commitdiff
|
tree
2018-10-14
Szi
l
árd Pál
l
Fix mo
r
e clang-6 warni
n
gs in CUDA code
commit
|
commitdiff
|
tree
2018-10-08
Roland
Schulz
Fix OCL
com
p
i
ler warnings
commit
|
commitdiff
|
tree
2018-10-08
Roland Schulz
R
e
move majority of OCL co
m
man
d
line constants
commit
|
commitdiff
|
tree
2018-10-07
Szi
l
árd Páll
Use
n
ew GP
U
slave for AMD Op
e
n
CL
verify ru
n
s
commit
|
commitdiff
|
tree
2018-10-05
R
olan
d
S
c
hulz
Fix multiple bugs
detected
o
n Windows
commit
|
commitdiff
|
tree
2018-10-04
Roland Schulz
U
se subgro
u
p for warp_any a
n
d CJ4 p
r
efetch
commit
|
commitdiff
|
tree
2018-10-04
Ma
r
k Abraham
Replace CUDA
call depreca
t
e
d
in CUDA
10
commit
|
commitdiff
|
tree
2018-09-27
Ro
l
and
S
chulz
Recognize Intel GPU a
s
c
o
mpatibl
e
commit
|
commitdiff
|
tree
2018-09-13
Roland S
c
hu
l
z
Remove sparc6
4
_hp
c
_ace no
n
bonde
d
kern
e
l
s
commit
|
commitdiff
|
tree
2018-09-07
Mark A
b
r
a
ham
Minor
f
ixes to GPU bu
i
ld sy
s
tem
commit
|
commitdiff
|
tree
2018-08-27
Aleksei Iupinov
Prep
a
re pme-gpu-types
.
h fo
r
OpenCL
commit
|
commitdiff
|
tree
2018-08-21
S
z
ilár
d
P
á
ll
Re
q
u
est fl
u
sh
i
ng denorm
s
to zero
i
n
O
penCL
commit
|
commitdiff
|
tree
2018-06-25
Aleksei
I
upinov
Move vectype_op
s
.
c
l
h into gpu_
u
til
s
commit
|
commitdiff
|
tree
2018-06-25
Al
e
kse
i
Iupinov
M
o
ve the PM
E
GPU kernel launch
functions into pme-g
p
u
.
.
.
commit
|
commitdiff
|
tree
2018-05-31
Alek
s
e
i
Iupinov
PME OpenC
L
3D FFT transfor
m
is implemented, using clFF
T
commit
|
commitdiff
|
tree
2018-05-30
Aleksei
I
upinov
Make PME
G
PU stru
c
tures use Devi
c
eBuffer
commit
|
commitdiff
|
tree
2018-05-29
Szil
á
rd Pál
l
Switch to CUDA
9
.
2 + gcc 7
commit
|
commitdiff
|
tree
2018-04-20
Szilárd P
á
ll
Minor fix for pre-submit matrix docs
commit
|
commitdiff
|
tree
2018-04-19
Szilárd Pá
l
l
Move t
h
e P
M
E GPU clea
r
ing to the end of the step
commit
|
commitdiff
|
tree
2018-04-18
Mar
k
Abraham
Introduc
e
g
mx_us
e
d_
i
n_de
b
ug
commit
|
commitdiff
|
tree
2018-04-13
Szi
l
ár
d
Páll
Use t
r
ivalue o
p
tion for GM
X
_HWLOC
commit
|
commitdiff
|
tree
2018-03-20
Vedran Mi
l
etić
Documen
t
matrix_convert
f
un
c
tio
n
in PB
C
commit
|
commitdiff
|
tree
2018-03-12
Szilárd Pá
l
l
Avoid icc-specific
-mar
c
h=core-avx2 fla
g
with gcc/cla
n
g
commit
|
commitdiff
|
tree
2018-03-06
Szilárd Páll
Extend "Finding out how to run
m
drun bette
r
" sec
t
ion
commit
|
commitdiff
|
tree
2018-03-06
Alek
s
ei
I
upinov
Iso
l
ate PME GPU spl
i
ne parameter indexing
in inl
i
ne
.
.
.
commit
|
commitdiff
|
tree
2018-03-05
Ale
k
sei Iu
p
i
nov
Sto
p
using custom Find
O
p
enCL
.
cmake
,
per TODO
commit
|
commitdiff
|
tree
2018-03-05
A
l
e
ksei Iupino
v
Cor
r
ect the
nbnxn_gpu_compile_k
e
rnels
(
) do
c
s
commit
|
commitdiff
|
tree
2018-02-21
Szilár
d
Páll
Switch pre-su
b
mit CUDA
8
.
0 test to 9
.
0
commit
|
commitdiff
|
tree
2018-02-20
Szilárd Páll
Avoid a
b
orting mdru
n
when
G
PU sanit
y
check de
t
ects
.
.
.
commit
|
commitdiff
|
tree
2018-02-18
Aleksei I
u
pin
o
v
Replace *_free_buf
f
e
r
ed calls by freeDeviceBuffer
commit
|
commitdiff
|
tree
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