repo.or.cz
/
gromacs.git
/
search
commit
grep
author
committer
pickaxe
?
search:
re
summary
|
log
|
graphiclog1
|
graphiclog2
|
commit
|
commitdiff
|
tree
|
refs
|
edit
|
fork
first
·
prev
·
next
Remove dependence of constraints on t_mdatoms
2020-05-22
A
r
t
e
m
Z
h
murov
Remove depende
n
ce
of constraints on t_mdatom
s
commit
|
commitdiff
|
tree
2020-05-20
Paul Baue
r
F
ix
c
o
mpil
e
errors
commit
|
commitdiff
|
tree
2020-05-20
M
.
Eric Irrgang
M
a
ke sure images have /usr
/
bin/
p
y
t
hon
commit
|
commitdiff
|
tree
2020-05-19
Berk H
e
ss
R
efactor
p
rint_missi
n
g_intera
c
tions()
commit
|
commitdiff
|
tree
2020-05-19
P
aul Bauer
Remove unneces
s
ary
includes of arrayref
.
h
commit
|
commitdiff
|
tree
2020-05-11
Artem Zhmuro
v
Remove th
e
duplicating
note f
r
om the release notes
commit
|
commitdiff
|
tree
2020-04-29
Artem Zhmurov
Fix the number of steps
ch
e
ck
w
hen
checkpoint is loaded
commit
|
commitdiff
|
tree
2020-04-29
Mark Abraham
Fi
x
ed
several cla
n
g-tidy issues
commit
|
commitdiff
|
tree
2020-04-16
Artem Zhmurov
New
c
ool quote
commit
|
commitdiff
|
tree
2020-04-01
Mark Abrah
a
m
Fix
m
inor bug with to
o
ls time-un
i
t conversions
commit
|
commitdiff
|
tree
2020-03-25
A
r
tem
Zhmurov
Make
u
se
of the
DeviceStreamManag
e
r
commit
|
commitdiff
|
tree
2020-03-20
A
r
tem Zhmurov
Add
OpenCL
e
r
r
or
reporting to G
P
U
r
egio
n
t
i
mer
commit
|
commitdiff
|
tree
2020-03-19
Sz
i
l
á
rd Páll
Fix DLB
initial stat
e
reporting
commit
|
commitdiff
|
tree
2020-03-18
M
ar
k
Abraham
Fi
x
un
u
sed
va
r
iable in P
M
E Open
C
L kernel
commit
|
commitdiff
|
tree
2020-03-18
Artem Z
h
murov
M
ake some d
o
x
y
gen errors
more cl
e
a
r
commit
|
commitdiff
|
tree
2020-03-13
Mark Abraham
Require
p
a
d
d
e
d
a
t
om da
t
a for PME GPU
commit
|
commitdiff
|
tree
2020-03-11
S
z
ilárd
Pál
l
Reorganize d
i
p
ole calcu
l
ation in
do_force
commit
|
commitdiff
|
tree
2020-03-11
Artem Zhmurov
Fix
t
he post
-
submit failu
r
es
commit
|
commitdiff
|
tree
2020-03-11
Chri
s
tian Blau
Amend optional documentation
commit
|
commitdiff
|
tree
2020-03-09
Mark Abraham
Co
n
so
l
idate
P
ME
GPU spline infr
a
st
r
uc
t
ure
commit
|
commitdiff
|
tree
2020-03-07
Paul
Bauer
A
dd clang-t
i
dy scrip
t
commit
|
commitdiff
|
tree
2020-03-05
B
e
rk
H
ess
Add InteractionDefinit
i
ons
commit
|
commitdiff
|
tree
2020-03-04
Magnus Lun
d
bo
r
g
Separate AWH
p
ar
a
m
eter reading and c
h
ecking
commit
|
commitdiff
|
tree
2020-03-03
A
r
tem
Zhmurov
Move
the PmePPCo
m
mGpu
i
n
itiali
z
ation from
f
orcerec
.
.
.
commit
|
commitdiff
|
tree
2020-03-02
Pa
u
l
Bauer
Add Cuda b
u
ild to gitlab CI
commit
|
commitdiff
|
tree
2020-02-25
Art
e
m
Zhmurov
Fix the RVe
c
to floa
t
3 co
n
version test
commit
|
commitdiff
|
tree
2020-02-22
Da
v
i
d van d
e
r Spoel
Fixed bug in gm
x
disre
d
ue to inconsistency i
n
input
.
commit
|
commitdiff
|
tree
2020-02-22
Ar
t
em
Zhmurov
Add missing heade
r
and di
s
able failing tes
t
commit
|
commitdiff
|
tree
2020-02-20
Artem Zhmurov
D
o no
t
cal
l
PME GPU
b
ui
l
der i
n
CPU cod
e
p
a
ths
commit
|
commitdiff
|
tree
2020-02-20
Artem
Z
hmurov
Use GROMACS wrappers
f
or
EXPECT_T
H
RO
W
/NO_THROW in P
M
E
.
.
.
commit
|
commitdiff
|
tree
2020-02-17
Szilárd Páll
Add simula
t
ion worklo
a
d
flag for di
p
o
l
e computa
t
i
on
commit
|
commitdiff
|
tree
2020-02-15
Szilár
d
Páll
Fix
g
puud
p
ate an
d
gpucomm matrix
doc
s
commit
|
commitdiff
|
tree
2020-02-15
Berk He
s
s
Remov
e
1 pulse DD request
commit
|
commitdiff
|
tree
2020-02-15
Alan Gr
a
y
Mu
l
tiple
pulses fo
r
GPU
H
al
o
Excha
n
ge
commit
|
commitdiff
|
tree
2020-02-11
Artem Zhmurov
Clean
u
p
trivial functi
o
n and duplicating macroses
.
.
.
commit
|
commitdiff
|
tree
2020-02-11
Ar
t
e
m
Zh
m
urov
Fix the nightly failure
commit
|
commitdiff
|
tree
2020-02-08
A
r
t
em Zhmu
r
o
v
Temporary disable RVec->float3
c
o
nversion tes
t
to fix
.
.
.
commit
|
commitdiff
|
tree
2020-02-06
Artem Zhmuro
v
Move DeviceInfo into G
P
U traits
commit
|
commitdiff
|
tree
2020-02-05
Artem
Z
hmurov
Make OpenC
L
DeviceVend
o
r into
e
n
u
m
class and
m
ove to
.
.
.
commit
|
commitdiff
|
tree
2020-02-05
Artem
Zhmuro
v
Move non-b
o
nded
i
nitializat
i
on out of the f
o
rcerec
commit
|
commitdiff
|
tree
2020-02-05
Pascal Merz
Test
P
addedVector to ArrayR
e
f convers
i
o
n
commit
|
commitdiff
|
tree
2020-02-05
Artem Zhmurov
Fix typo in and remove a couple of du
p
licates f
r
om
.
.
.
commit
|
commitdiff
|
tree
2020-02-01
A
rtem Zhmurov
C
o
uple cool q
u
ot
e
s
commit
|
commitdiff
|
tree
2020-02-01
A
r
tem
Z
h
murov
Merge "Merg
e
branch origin/
r
el
e
a
s
e
-2020 into master"
commit
|
commitdiff
|
tree
2020-01-29
Artem Zhmurov
Reorganize GPU
stuff in
i
tial
i
zation in PME-on
l
y
r
anks
commit
|
commitdiff
|
tree
2020-01-29
Artem Zhmuro
v
Rename UpdateConstraintsCuda
t
o UpdateConstraintsGpu
commit
|
commitdiff
|
tree
2020-01-24
Paul
B
auer
Add coo
l
quotes
commit
|
commitdiff
|
tree
2020-01-24
S
z
ilárd
Páll
Fi
x
dead
l
o
c
k in
P
P
-PME balancing
s
t
artup de
l
ay
commit
|
commitdiff
|
tree
2020-01-22
Berk Hess
Clar
i
fy C
O
MM/posr
e
s grompp note
commit
|
commitdiff
|
tree
2020-01-19
S
z
i
l
árd Páll
Te
m
plate X buf
f
er
ops on setFi
l
le
r
Co
o
rds
commit
|
commitdiff
|
tree
2020-01-09
Artem
Z
hmurov
Chang
e
sig
n
ature of the
setP
b
c(
.
.
.
) method
i
n updat
e
.
.
.
commit
|
commitdiff
|
tree
2020-01-09
Ar
t
em Zhmurov
M
a
ke PB
C
type enumeration
i
n
t
o PbcType enum cla
s
s
commit
|
commitdiff
|
tree
2020-01-09
Al
a
n G
r
ay
Fi
x
mem
o
ry a
d
dr
e
ss b
u
g in GPU PME coordina
t
e address
.
.
.
commit
|
commitdiff
|
tree
2019-12-30
Mark Abraha
m
Remove use of tuple in
L
INCS code fo
r
GPU impl
e
mentation
commit
|
commitdiff
|
tree
2019-12-20
Paul Bauer
Fix wr
o
ng head
e
r in
r
el
e
a
s
e notes
commit
|
commitdiff
|
tree
2019-12-18
Al
a
n Gray
Fi
x
c
o
nd
i
tiona
l
on assert
i
o
n
for combining GPU Upd
a
t
e
.
.
.
commit
|
commitdiff
|
tree
2019-12-17
Berk Hess
Add
n
o
te for COM
removal with po
s
ition
res
t
rai
n
ts
commit
|
commitdiff
|
tree
2019-12-17
Artem
Zhm
u
rov
Clean
-
up buffer-ops CUDA kernels
commit
|
commitdiff
|
tree
2019-12-17
Szilá
r
d
P
áll
Commen
t
the
use of
waitCoor
d
inatesCopiedToDevi
c
e
commit
|
commitdiff
|
tree
2019-12-17
Pa
u
l Ba
u
er
Set correc
t
d
epen
d
e
ncy for doc build
on
g
m
x
api
commit
|
commitdiff
|
tree
2019-12-17
Paul Bauer
F
i
x
compile
r
warning about extra ;
commit
|
commitdiff
|
tree
2019-12-17
Szilárd Páll
Add wallcycl
e
c
oun
t
ing
t
o StatePr
o
pagatorDa
t
aGpu
commit
|
commitdiff
|
tree
2019-12-12
Paul
Bauer
Mer
g
e
b
ranch 'ori
g
in/release
-
2020' into maste
r
commit
|
commitdiff
|
tree
2019-12-11
Artem
Z
hmurov
En
a
b
l
e most of the
pu
l
ling flavors with GPU update
commit
|
commitdiff
|
tree
2019-12-10
A
r
tem Zhmurov
Avoid unnec
e
ssary rei
n
terpr
e
t_cast of co
o
rdi
n
ates buffer
commit
|
commitdiff
|
tree
2019-12-10
Artem Zhmurov
Set GPU
update to fa
l
s
e
in case of a r
e
run
commit
|
commitdiff
|
tree
2019-11-29
A
rtem Zh
m
urov
Make L
e
ap-Frog CUD
A
k
er
n
el sel
e
ction
s
afer
commit
|
commitdiff
|
tree
2019-11-28
Ar
t
e
m
Zhmu
r
ov
Fix pressure coupling with
G
PU update
commit
|
commitdiff
|
tree
2019-11-27
Artem Z
h
m
urov
Combin
e
two
boolea
n
s in md loop
commit
|
commitdiff
|
tree
2019-11-27
Mark Abraham
Disable GPU PME-PP co
m
m
u
nica
t
ion
w
ith mdrun -pmefft
c
pu
commit
|
commitdiff
|
tree
2019-11-26
Alan Gray
Bu
g
fix f
o
r n
o
nloc
a
l
D2H coordi
n
ate tran
s
fer synchronization
commit
|
commitdiff
|
tree
2019-11-23
Artem Zhmurov
New cool quote
commit
|
commitdiff
|
tree
2019-11-20
Alan Gray
Move pmePpC
o
mmGpu reset outside
do_m
d
commit
|
commitdiff
|
tree
2019-11-19
Mark Abraham
Upda
t
e
d release not
e
s for CO
D
ATA update
commit
|
commitdiff
|
tree
2019-11-19
Artem Zh
m
urov
Fix icc-19 w
a
rning in
n
i
ghtly matr
i
x
commit
|
commitdiff
|
tree
2019-11-15
A
rtem Zhmurov
Re
m
o
vi
n
g
code duplications in StatePropag
a
torDataGpu
commit
|
commitdiff
|
tree
2019-11-13
Paul Ba
u
er
Ad
d
bu
i
l
d to ru
n
clang
-
format update
o
n Jen
k
ins
commit
|
commitdiff
|
tree
2019-11-03
Szi
l
á
rd Páll
Imp
r
o
v
e
Simulati
o
nWor
k
load doxygen
commit
|
commitdiff
|
tree
2019-10-30
B
erk
Hess
Fix
w
al
l
s w
i
th G
P
U update
commit
|
commitdiff
|
tree
2019-10-29
Berk Hess
Dis
a
ble pressure coupling with GPU update
commit
|
commitdiff
|
tree
2019-10-28
Szilá
r
d Páll
Extend Simulati
o
nWor
k
l
o
ad with CPU flags
commit
|
commitdiff
|
tree
2019-10-21
Szilárd Pál
l
Override GMX_GPU_DD_COMMS if nonb
o
ndeds a
r
e of
f
commit
|
commitdiff
|
tree
2019-10-18
Artem Zhm
u
r
o
v
R
emove
e
x
c
essive H2D and D2H
c
oordinates copi
e
s when
.
.
.
commit
|
commitdiff
|
tree
2019-10-17
Szilárd Páll
Disable
GMX_GPU_P
M
E_
P
P_COMMS
i
f PME is
not o
f
f
loaded
commit
|
commitdiff
|
tree
2019-10-16
Szilárd Páll
Fix initi
a
lization of field in PME data stru
c
t
u
re
commit
|
commitdiff
|
tree
2019-10-16
Ar
t
em Z
h
muro
v
L
i
nk G
P
U force produc
e
r and consumer tasks
commit
|
commitdiff
|
tree
2019-10-15
Alan Gray
PME/PP GPU Pimpl C
l
a
ss and G
P
U->CPU Communic
a
t
i
on
for
.
.
.
commit
|
commitdiff
|
tree
2019-10-15
S
zil
á
rd P
á
ll
Link
GPU
co
o
rdi
n
ate produce
r
and cons
u
m
er
tasks
commit
|
commitdiff
|
tree
2019-10-14
Artem
Zh
m
ur
o
v
Add
s
ep
a
rate
c
onstru
c
tor to St
a
t
e
Propaga
t
orD
a
t
aGpu
.
.
.
commit
|
commitdiff
|
tree
2019-10-13
Szilárd Páll
Ena
b
le StatePropagatorGpuD
a
ta for force transf
e
r
s
commit
|
commitdiff
|
tree
2019-10-13
Szilárd Páll
Move buffer ops / PME
F reduction
flag
s
into StepWorkload
commit
|
commitdiff
|
tree
2019-10-12
Artem Zhmurov
Centr
a
lize mana
g
ement of forces re
a
dy on
GPU
e
vent
commit
|
commitdiff
|
tree
2019-10-12
Artem
Zhmurov
Ch
a
nge copy mod
e
to
A
sync in PME only rank
commit
|
commitdiff
|
tree
2019-10-11
A
rtem
Zhmurov
Wrong locality
w
a
s u
s
ed
w
h
en ignoring
t
h
e
PME force
.
.
.
commit
|
commitdiff
|
tree
2019-10-10
Szilárd Páll
Migr
a
t
e code to using
SimulationWor
k
load
f
l
ags
commit
|
commitdiff
|
tree
2019-10-10
Szilárd
Páll
R
e
move i
n
c
orrect GPU task d
e
pendency
commit
|
commitdiff
|
tree
2019-10-10
S
zilá
r
d Páll
Pass li
s
t of
Ev
e
ntSynch
r
onizers to GPU reduction
commit
|
commitdiff
|
tree
2019-10-10
P
aul Bauer
B
as
i
c
population
o
f sim
u
l
a
tion workl
o
ad
commit
|
commitdiff
|
tree
2019-10-10
A
rte
m
Zhmurov
Ad
d
manageme
n
t for veloc
i
t
i
es an
d
forces copy events
.
.
.
commit
|
commitdiff
|
tree
2019-10-10
Szilárd Páll
A
dd management for coordina
t
es copy eve
n
ts into StatePropaga
.
.
.
commit
|
commitdiff
|
tree
next