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Move finalising routine into mtop
2020-07-07
Christian Bl
a
u
M
ov
e
f
inalising ro
u
ti
n
e into mtop
commit
|
commitdiff
|
tree
2020-07-07
Paul Bauer
M
o
ve de
n
sityfitting to its own directory
commit
|
commitdiff
|
tree
2020-07-07
Kevin Boyd
Add
s
tricter ASAN checks
commit
|
commitdiff
|
tree
2020-06-29
Paul Bauer
Make
ev
e
r
y
thi
n
g ru
n
on Gitl
a
b
infrastructure
.
commit
|
commitdiff
|
tree
2020-06-24
P
a
ul Bauer
Fix warn
i
ng ab
o
ut needi
n
g
c
on
f
ig
.
h
commit
|
commitdiff
|
tree
2020-06-05
Artem Zhmurov
Move calculation of kinetic energ
y
to
m
d_
s
upport
commit
|
commitdiff
|
tree
2020-06-05
Paul Bauer
Fix failing webpa
g
e
b
uild
commit
|
commitdiff
|
tree
2020-06-04
Artem Z
h
mur
o
v
Make a
e
r
r
or message
less confusing
commit
|
commitdiff
|
tree
2020-06-03
Berk H
e
ss
Fix missing PBC
in SHAK
E
commit
|
commitdiff
|
tree
2020-05-29
Paul B
a
uer
Ad
d
test
f
or
In
t
era
c
t
i
o
n
List
commit
|
commitdiff
|
tree
2020-05-25
Arte
m
Z
h
murov
Remove dep
e
nd
e
nc
e
on
t
_mdatoms from GPU versi
o
n of
.
.
.
commit
|
commitdiff
|
tree
2020-05-23
Arte
m
Zhmurov
R
em
o
ve dependen
c
e on t_mdat
o
ms
from pull code
commit
|
commitdiff
|
tree
2020-05-22
Artem
Z
hmuro
v
Remove dependence of constr
a
i
n
ts on t_mdatoms
commit
|
commitdiff
|
tree
2020-05-20
P
a
ul Ba
u
er
Fix compile er
r
ors
commit
|
commitdiff
|
tree
2020-05-20
M
.
Eric Irr
g
ang
Make sure images
h
a
ve /
u
sr/bi
n
/pytho
n
commit
|
commitdiff
|
tree
2020-05-19
Be
r
k
H
e
ss
Refactor print_missin
g
_in
t
er
a
ctions()
commit
|
commitdiff
|
tree
2020-05-19
Paul Bauer
Rem
o
ve unnecessa
r
y includes of array
r
ef
.
h
commit
|
commitdiff
|
tree
2020-05-11
A
rtem Zhmurov
Remove the duplicating n
o
te from t
h
e
release notes
commit
|
commitdiff
|
tree
2020-04-29
Ar
t
em Zhmu
r
ov
Fix the number of
steps check when checkpo
i
n
t
is loaded
commit
|
commitdiff
|
tree
2020-04-29
Mark Abraham
Fi
x
ed several clan
g
-tidy issues
commit
|
commitdiff
|
tree
2020-04-16
Artem Zhmurov
New cool quote
commit
|
commitdiff
|
tree
2020-04-01
Mark Abraham
Fi
x
m
i
nor bug wit
h
tools time
-
unit conver
s
i
ons
commit
|
commitdiff
|
tree
2020-03-25
Artem
Zh
m
urov
Make u
s
e of the DeviceSt
r
eamManager
commit
|
commitdiff
|
tree
2020-03-20
Artem Zhmurov
Add OpenCL error
reportin
g
to GPU re
g
ion
t
i
m
er
commit
|
commitdiff
|
tree
2020-03-19
Szil
á
rd
P
áll
Fix DLB i
n
itial sta
t
e r
e
port
i
ng
commit
|
commitdiff
|
tree
2020-03-18
Mark Abraham
Fix unus
e
d variable in
P
ME Ope
n
CL ker
n
el
commit
|
commitdiff
|
tree
2020-03-18
A
r
tem Zhmu
r
ov
Make s
o
me doxyg
e
n
error
s
more cl
e
ar
commit
|
commitdiff
|
tree
2020-03-13
Mark Abr
a
h
a
m
Require
p
added atom data for PME GPU
commit
|
commitdiff
|
tree
2020-03-11
Szilárd Pá
l
l
Reorganize
dipole calc
u
lat
i
on in do_forc
e
commit
|
commitdiff
|
tree
2020-03-11
Artem Zhmurov
Fix
t
h
e
p
o
st-submit failures
commit
|
commitdiff
|
tree
2020-03-11
C
h
ristian Blau
Amend
o
ptional docu
m
e
nta
t
ion
commit
|
commitdiff
|
tree
2020-03-09
Mark Abr
a
ham
Consolidate PME G
P
U spline inf
r
astructur
e
commit
|
commitdiff
|
tree
2020-03-07
Pa
u
l Bauer
Add clang-tidy script
commit
|
commitdiff
|
tree
2020-03-05
Ber
k
Hes
s
Ad
d
I
nteractionDefinitions
commit
|
commitdiff
|
tree
2020-03-04
Magnus L
u
ndbo
r
g
S
e
parate AWH pa
r
ame
t
er reading and checking
commit
|
commitdiff
|
tree
2020-03-03
Ar
t
em Z
h
muro
v
Move the PmePP
C
o
mmGpu initialization fro
m
forcerec
.
.
.
commit
|
commitdiff
|
tree
2020-03-02
P
aul Bau
e
r
Add C
u
da build to gitlab CI
commit
|
commitdiff
|
tree
2020-02-25
Artem Zh
m
urov
Fix the RVec to float3 conversion test
commit
|
commitdiff
|
tree
2020-02-22
David v
a
n de
r
Spoel
Fixed
b
ug in gmx
d
i
s
r
e
d
ue t
o
inconsistency in i
n
put
.
commit
|
commitdiff
|
tree
2020-02-22
Artem Zhmurov
Add mis
s
i
n
g h
e
ader
and
d
isable failing
t
est
commit
|
commitdiff
|
tree
2020-02-20
Artem
Zhmurov
Do not cal
l
PME GP
U
buil
d
e
r i
n
CPU
c
ode paths
commit
|
commitdiff
|
tree
2020-02-20
Artem Zhmur
o
v
Use GROM
A
CS wrappers for EX
P
EC
T
_THROW/NO
_
THROW
in PME
.
.
.
commit
|
commitdiff
|
tree
2020-02-17
S
zilárd Pá
l
l
Ad
d
simulation workload
f
la
g
for di
p
ole
computation
commit
|
commitdiff
|
tree
2020-02-15
S
z
ilárd
P
áll
F
i
x gpuu
d
pate and gpucomm matrix
docs
commit
|
commitdiff
|
tree
2020-02-15
Berk Hess
Rem
o
ve 1 pu
l
se
D
D
re
q
uest
commit
|
commitdiff
|
tree
2020-02-15
A
lan Gray
Mult
i
ple pulses for
GPU
Halo Exchang
e
commit
|
commitdiff
|
tree
2020-02-11
Artem Zhmur
o
v
Clean u
p
triv
i
al function
a
nd duplicating mac
r
o
s
e
s
.
.
.
commit
|
commitdiff
|
tree
2020-02-11
Artem
Z
hmu
r
ov
Fix the ni
g
htly
f
ailure
commit
|
commitdiff
|
tree
2020-02-08
Artem Zh
m
urov
Temporary disable RVec
-
>
f
loat3 con
v
ersi
o
n
t
est to fix
.
.
.
commit
|
commitdiff
|
tree
2020-02-06
Artem Zhmurov
Move
D
eviceInfo into GPU t
r
aits
commit
|
commitdiff
|
tree
2020-02-05
Arte
m
Zhmurov
Make
O
p
enCL De
v
i
ceVendor into e
n
u
m class a
n
d mo
v
e
to
.
.
.
commit
|
commitdiff
|
tree
2020-02-05
Artem Zhmurov
Move non
-
bonded initialization out of the
for
c
erec
commit
|
commitdiff
|
tree
2020-02-05
Pascal Merz
Test PaddedVector to ArrayRef
c
onversion
commit
|
commitdiff
|
tree
2020-02-05
Artem Zhmurov
Fix
t
y
p
o
in an
d
remove a coupl
e
of
d
u
plicates from
.
.
.
commit
|
commitdiff
|
tree
2020-02-01
Art
e
m Zhm
u
rov
Cou
p
le cool quot
e
s
commit
|
commitdiff
|
tree
2020-02-01
Artem Zhmu
r
ov
Merge "Merge branch origin/release-2020 into master"
commit
|
commitdiff
|
tree
2020-01-29
A
r
tem Zhmuro
v
R
e
organiz
e
GPU stuff ini
t
ialization in PM
E
-only ranks
commit
|
commitdiff
|
tree
2020-01-29
Artem
Zhmurov
Rena
m
e UpdateConstrain
t
sCuda to Up
d
ateCo
n
st
r
aintsGpu
commit
|
commitdiff
|
tree
2020-01-24
Paul Ba
u
e
r
Add cool quotes
commit
|
commitdiff
|
tree
2020-01-24
Szilárd Páll
Fix
deadlock in PP-
P
ME ba
l
ancing startup del
a
y
commit
|
commitdiff
|
tree
2020-01-22
Berk Hess
Cl
a
r
ify COMM/po
s
res grompp n
o
te
commit
|
commitdiff
|
tree
2020-01-19
Szi
l
á
r
d
Pál
l
Template X buffer o
p
s
on setFi
l
lerCoords
commit
|
commitdiff
|
tree
2020-01-09
Artem Zhmurov
C
hange signature
of
the setPbc(
.
.
.
) me
t
hod in update
.
.
.
commit
|
commitdiff
|
tree
2020-01-09
Art
e
m Zhmurov
Make PBC type en
u
mer
a
t
i
on into Pb
c
Type enum clas
s
commit
|
commitdiff
|
tree
2020-01-09
Alan Gray
Fix memory address
bug in GPU PME
coordinate
a
d
dress
.
.
.
commit
|
commitdiff
|
tree
2019-12-30
Mark Abraham
Remove
u
s
e of tuple in
LINCS code fo
r
GP
U
i
mplement
a
tion
commit
|
commitdiff
|
tree
2019-12-20
P
aul Bauer
Fix wrong h
e
ader in release
notes
commit
|
commitdiff
|
tree
2019-12-18
Al
a
n Gray
Fix
c
on
d
itiona
l
on assertion for comb
i
ning GPU Up
d
ate
.
.
.
commit
|
commitdiff
|
tree
2019-12-17
B
erk Hess
Add n
o
te for COM remo
v
a
l wi
t
h po
s
ition restraints
commit
|
commitdiff
|
tree
2019-12-17
Art
e
m Zhmurov
Clean-up buf
f
er-ops
CUD
A
ke
r
nels
commit
|
commitdiff
|
tree
2019-12-17
S
zilárd Páll
Com
m
ent the use
o
f waitCoordinatesCopiedToDev
i
ce
commit
|
commitdiff
|
tree
2019-12-17
Paul Bauer
S
et correct
d
ep
e
n
dency for do
c
bui
l
d on
g
m
xapi
commit
|
commitdiff
|
tree
2019-12-17
Paul Bau
e
r
Fix compiler warning
about extra ;
commit
|
commitdiff
|
tree
2019-12-17
Szilárd Páll
Add wa
l
lc
y
cl
e
counting to StatePro
p
agat
o
rDataGp
u
commit
|
commitdiff
|
tree
2019-12-12
Pau
l
Baue
r
Merge
branch 'or
i
gi
n
/release-2020' into
m
aster
commit
|
commitdiff
|
tree
2019-12-11
Artem Zhmurov
Enable most o
f
the pulling
f
lavors with
GPU up
d
ate
commit
|
commitdiff
|
tree
2019-12-10
Artem
Zhmurov
Avoid unneces
s
ary
reint
e
rp
r
et_cas
t
of coordinates
buf
f
er
commit
|
commitdiff
|
tree
2019-12-10
Artem Zhmurov
S
e
t
GPU up
d
ate
to false i
n
c
ase of a reru
n
commit
|
commitdiff
|
tree
2019-11-29
Art
e
m Zhmurov
Make Leap-Fro
g
CUDA kernel sele
c
t
ion safer
commit
|
commitdiff
|
tree
2019-11-28
Ar
t
em Zhmurov
Fix
pres
s
u
r
e coupl
i
ng with
GPU update
commit
|
commitdiff
|
tree
2019-11-27
Artem
Zhmur
o
v
Combine two booleans in md l
o
op
commit
|
commitdiff
|
tree
2019-11-27
Mark A
b
raham
Di
s
abl
e
G
P
U PME-PP
co
m
munic
a
t
ion with
m
dru
n
-pm
e
fft cpu
commit
|
commitdiff
|
tree
2019-11-26
A
lan Gray
Bug fix fo
r
nonlocal D2
H
coordina
t
e tr
a
n
s
fer syn
c
hr
o
niz
a
t
i
on
commit
|
commitdiff
|
tree
2019-11-23
A
r
tem Zhmurov
New cool quo
t
e
commit
|
commitdiff
|
tree
2019-11-20
A
lan
G
ray
Move
p
m
e
Pp
C
o
m
mGpu
reset
o
utside do_
m
d
commit
|
commitdiff
|
tree
2019-11-19
Mark Abraham
Updated relea
s
e
n
o
tes
f
or CODATA
u
pdat
e
commit
|
commitdiff
|
tree
2019-11-19
Artem Zhm
u
rov
F
i
x icc-
1
9 war
n
i
n
g in nightly matrix
commit
|
commitdiff
|
tree
2019-11-15
Artem Zhmuro
v
R
e
m
o
v
i
n
g
code
duplications in St
a
teProp
a
gat
o
rDat
a
Gpu
commit
|
commitdiff
|
tree
2019-11-13
Pa
u
l
Bauer
Ad
d
build to
r
un clan
g
-fo
r
mat update on Jenkins
commit
|
commitdiff
|
tree
2019-11-03
Szilárd Páll
Improve Simu
l
ationWorklo
a
d d
o
xygen
commit
|
commitdiff
|
tree
2019-10-30
Be
r
k Hess
Fix wall
s
w
ith
G
PU u
p
da
t
e
commit
|
commitdiff
|
tree
2019-10-29
Berk Hess
Disable
pressur
e
co
u
pling w
i
th GPU u
p
date
commit
|
commitdiff
|
tree
2019-10-28
S
zilár
d
Pá
l
l
Extend Simu
l
a
t
ionWorkload
w
ith CPU flags
commit
|
commitdiff
|
tree
2019-10-21
Szilárd Páll
Overri
d
e GMX_GP
U
_DD_COMMS if nonbonded
s
a
re
o
ff
commit
|
commitdiff
|
tree
2019-10-18
Ar
t
em Zhmurov
Remove excessive H2D an
d
D2H
coordinates copies when
.
.
.
commit
|
commitdiff
|
tree
2019-10-17
Szilárd P
á
l
l
Disable GMX_GPU_P
M
E
_
PP_CO
M
MS if PME is not offloaded
commit
|
commitdiff
|
tree
2019-10-16
Szi
l
á
r
d
P
á
ll
Fix i
n
iti
a
l
ization of
f
i
eld
i
n P
M
E data struct
u
re
commit
|
commitdiff
|
tree
2019-10-16
Artem Zhmurov
L
ink
G
PU forc
e
pr
o
ducer and consumer tas
k
s
commit
|
commitdiff
|
tree
2019-10-15
Ala
n
Gray
PME/PP G
P
U Pimpl
C
lass and GPU
-
>CPU Commu
n
ication f
o
r
.
.
.
commit
|
commitdiff
|
tree
2019-10-15
S
zilárd P
á
ll
L
ink GPU coordina
t
e pro
d
ucer and consumer tasks
commit
|
commitdiff
|
tree
next