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Third GROMACS 2021 beta release
2020-12-02
Paul Bauer
T
hird
G
ROMACS 2
0
21
b
et
a
release
commit
|
commitdiff
|
tree
2020-11-23
Art
e
m
Zhmurov
Make correspo
n
ding device active before ea
c
h Tes
t
D
e
v
ice
.
.
.
commit
|
commitdiff
|
tree
2020-11-04
Alan Gray
All
o
w
GPU up
d
ate w
i
thout
GPU DD
commit
|
commitdiff
|
tree
2020-10-30
Paul Bauer
Fix un
u
sed var
i
a
b
le w
a
r
n
ings
commit
|
commitdiff
|
tree
2020-10-27
Pau
l
Bauer
Fix r
e
m
a
inin
g
clang tidy
issues with OpenC
L
commit
|
commitdiff
|
tree
2020-10-09
Szilárd Páll
F
i
x NBL
I
B CMake error mess
a
ge
commit
|
commitdiff
|
tree
2020-09-03
S
z
ilárd Páll
M
ove mixplaced release notes entry
commit
|
commitdiff
|
tree
2020-03-18
M
a
rk Ab
r
aham
Simplify PME
GPU constants
commit
|
commitdiff
|
tree
2020-03-13
Artem Zhmurov
Combi
n
e
i
n
itializa
t
ion routines for GPUs a
s
signed t
o
.
.
.
commit
|
commitdiff
|
tree
2020-03-13
Artem Zhmurov
R
e
move str
e
a
m
from GPU ke
r
nel launch
config
commit
|
commitdiff
|
tree
2020-03-03
Paul Bau
e
r
Always
ha
s
h files
when b
u
ilding from release tarball
commit
|
commitdiff
|
tree
2020-02-26
Szi
l
árd P
á
l
l
Avoid
m
drun
terminate du
e
to GPU sanity check errors
commit
|
commitdiff
|
tree
2020-02-26
Szilárd Páll
Do
c
ument NVIDIA OpenCL broke
n
on Volta and Turing
commit
|
commitdiff
|
tree
2020-02-11
Szilárd Pál
l
Fix incor
r
e
ct GPU update task assignment f
a
ll
b
ack
commit
|
commitdiff
|
tree
2020-01-31
Szi
l
árd Páll
Remove
B
ufferOpsUseGp
u
enum
commit
|
commitdiff
|
tree
2020-01-20
A
r
te
m
Zhmu
r
o
v
Re
n
ame SettleC
u
da to SettleGpu
commit
|
commitdiff
|
tree
2020-01-10
Sz
i
lár
d
Páll
I
mprove mdrun performance user guide
commit
|
commitdiff
|
tree
2019-12-04
Chris
t
ian Blau
Remove cutoff-scheme group from
defa
u
lt mdout
.
mdp outpu
t
commit
|
commitdiff
|
tree
2019-11-26
Art
e
m
Z
hmurov
Remove t
h
e PBC management from LINCS, SETTLE
a
nd
Leap
.
.
.
commit
|
commitdiff
|
tree
2019-10-31
Berk Hess
Update GPU upda
t
e
r
estrictions
commit
|
commitdiff
|
tree
2019-10-30
Jonatha
n
Vincent
U
pdate PM
E
CUDA s
p
r
ead/gather
commit
|
commitdiff
|
tree
2019-10-29
Artem Zh
m
u
ro
v
Switc
h
the GPU buffer
ops on whe
n
update is
o
n GPU
commit
|
commitdiff
|
tree
2019-10-28
Art
e
m Zhmurov
F
i
x m
i
s
sing coordinate D2H copy with GP
U
update a
n
d
.
.
.
commit
|
commitdiff
|
tree
2019-10-28
Artem Zhmurov
Add haveCpuLoc
a
lFo
r
ces
f
l
a
g t
o
D
o
mainLifeti
m
eW
o
r
k
l
o
a
d
commit
|
commitdiff
|
tree
2019-10-28
Artem Zhmurov
Allow using up
d
ate
f
lag
commit
|
commitdiff
|
tree
2019-10-22
Artem
Z
hmurov
Remove un
n
ecessary C
U
DA stream synchroniz
a
tion c
a
l
ls
commit
|
commitdiff
|
tree
2019-10-22
Artem Z
h
m
urov
Rename havePositionRestrai
n
ts(
.
.
.
) to have
R
estr
a
in
t
s
.
.
.
commit
|
commitdiff
|
tree
2019-10-21
S
zilárd Páll
Rem
o
ve unsupporte
d
configs f
r
om the gpuup
d
ate m
a
trix
commit
|
commitdiff
|
tree
2019-10-21
Alan
G
r
a
y
GPU Coord
i
nate PM
E
/P
P
Communica
t
i
o
n
s
commit
|
commitdiff
|
tree
2019-10-18
A
lan Gray
GPU
Receive
f
or PME/PP GPU
Force Communica
t
ions
commit
|
commitdiff
|
tree
2019-10-18
Paul Bauer
Use clang-tidy-8
commit
|
commitdiff
|
tree
2019-10-17
Szilár
d
Páll
Fix cl
a
ng-tidy warnings
in
gpuhaloexcha
n
ge_
i
mpl
.
cuh
commit
|
commitdiff
|
tree
2019-10-15
Szil
á
r
d
Páll
Trigg
e
r
synchronizer whe
n
local force
s
are ready
commit
|
commitdiff
|
tree
2019-10-15
Artem Zhmurov
Fix the
s
ingle-GPU u
p
date-constraints
commit
|
commitdiff
|
tree
2019-10-10
Szilárd Pá
l
l
Fix
c
ondition
s
for building Sta
t
ePro
p
ag
a
t
o
rDataGpu
commit
|
commitdiff
|
tree
2019-10-10
Szilárd Pá
l
l
Cons
t
ruct a struct wit
h
deve
l
op
m
ent featu
r
e flags
commit
|
commitdiff
|
tree
2019-10-03
B
erk Hess
Fix
GPU atom data in
i
t timer i
s
sue
commit
|
commitdiff
|
tree
2019-10-02
Artem Z
h
m
urov
El
i
minat
e
D2
D
copy in update
c
onst
r
a
i
nts
commit
|
commitdiff
|
tree
2019-09-25
Szilárd Páll
Merg
e
remote-track
i
ng branch 'ori
g
in/release-
2
019'
commit
|
commitdiff
|
tree
2019-09-18
Szilárd Páll
Set up w
o
rkl
o
ad data structures
commit
|
commitdiff
|
tree
2019-09-18
Paul B
a
uer
Fix MSVC warning
commit
|
commitdiff
|
tree
2019-09-17
Paul Bauer
Add depr
e
cation note
f
o
r 32 bit
commit
|
commitdiff
|
tree
2019-09-16
S
z
ilá
r
d Páll
Refactor GPU buf ops-related launc
h
es in do_forc
e
()
commit
|
commitdiff
|
tree
2019-09-13
Szilárd P
á
l
l
Fix
GPU X buff
e
r
ops with empt
y
domain
commit
|
commitdiff
|
tree
2019-09-11
Artem Zhm
u
rov
Dec
o
u
p
l
e
coordinates
b
u
ffer management from
buffer
.
.
.
commit
|
commitdiff
|
tree
2019-09-11
A
r
tem
Zh
m
urov
Reo
r
ganiz
e
PM
E
code:
commit
|
commitdiff
|
tree
2019-09-11
Szil
á
rd Páll
Fix gpuc
o
mm mat
r
ix
commit
|
commitdiff
|
tree
2019-09-06
Ma
r
k Abraha
m
Cle
a
n up commrec un
i
formly
commit
|
commitdiff
|
tree
2019-09-04
B
e
rk Hess
Collect s
e
ttings
for DD in
D
DSettings
commit
|
commitdiff
|
tree
2019-09-03
Berk Hes
s
R
emove
g
mx_
d
omdec
_
t
from dd_choos
e
_grid()
commit
|
commitdiff
|
tree
2019-09-03
Berk
H
ess
Ext
a
ct UnitCellInf
o
from g
m
x_do
m
dec_t
commit
|
commitdiff
|
tree
2019-09-02
Mark Abraham
Move initializat
i
on o
f
clFFT
commit
|
commitdiff
|
tree
2019-08-26
Mark Abrah
a
m
Converted
a CUDA
c
o
n
fig to
u
s
e clang host-o
n
ly compilation
commit
|
commitdiff
|
tree
2019-08-23
Szilárd Páll
Fix cla
n
g tidy warnings in CUDA b
u
ild
commit
|
commitdiff
|
tree
2019-08-21
Mark Abrah
a
m
Im
p
rove
or
g
anization
of LINCS re
p
orting
commit
|
commitdiff
|
tree
2019-08-15
Alan Gray
PME reduction for C
U
D
A
F buffer operations
commit
|
commitdiff
|
tree
2019-08-12
Sz
i
lárd Páll
Fix hwloc fin
d
pa
c
kage na
m
ing and
quietness i
s
sues
commit
|
commitdiff
|
tree
2019-07-26
B
e
rk Hess
Rem
o
ve sh_invrc6 from interaction_c
o
nst_t
commit
|
commitdiff
|
tree
2019-07-19
Alan Gray
F buff
e
r ope
r
ations in CUD
A
commit
|
commitdiff
|
tree
2019-07-16
Mark Abraham
Add gpubufferops test matri
x
commit
|
commitdiff
|
tree
2019-07-11
Szilá
r
d
Páll
U
s
e Host
V
ector for
Grid/
G
ridSet dat
a
need o
n
-GPU
commit
|
commitdiff
|
tree
2019-07-04
Szilárd Páll
Bump latest CU
D
A +
g
cc in the pre-submit matri
x
commit
|
commitdiff
|
tree
2019-07-04
Szil
á
rd P
á
ll
Fix a
-
Wformat-truncation
warni
n
g in tng
commit
|
commitdiff
|
tree
2019-07-01
Alan Gray
B
u
g
f
ix an
d
s
i
mplificatio
n
for
C
UDA X Buffer Op
s
commit
|
commitdiff
|
tree
2019-06-17
Berk Hess
S
implify GP
U
nbnxm x
conver
s
i
o
n
commit
|
commitdiff
|
tree
2019-05-22
A
l
an Gray
Code
q
ual
i
t
y
im
p
r
o
v
ement
s
for
C
UDA position
b
uffer op
s
commit
|
commitdiff
|
tree
2019-05-20
S
zilárd Páll
Improve X buffer ops kernel
commit
|
commitdiff
|
tree
2019-05-10
A
l
an
G
ray
Positio
n
b
uffer
o
p
s
in CUD
A
commit
|
commitdiff
|
tree
2019-03-27
Berk Hess
F
i
x nbn
x
m Ope
n
C
L
with c
l
u
s
ter size 4
commit
|
commitdiff
|
tree
2019-02-07
Szilárd Páll
Require a
64-bit platform fo
r
O
p
enCL
commit
|
commitdiff
|
tree
2019-01-18
Mark Abraham
Imp
r
ove nvc
c
err
o
r
report
i
ng
commit
|
commitdiff
|
tree
2019-01-02
Szilárd
Páll
Fix
clang 6 warni
n
g
commit
|
commitdiff
|
tree
2018-12-31
S
zilárd Páll
Fix releas
e
notes
t
ypo
commit
|
commitdiff
|
tree
2018-12-20
Szilárd Páll
Merge
"Me
r
ge branch re
l
ease-2018
i
n
t
o
releas
e
-2019
.
.
.
commit
|
commitdiff
|
tree
2018-12-18
Szilárd Páll
Merge release-2019
b
ranch i
n
to
master
commit
|
commitdiff
|
tree
2018-12-18
Berk Hess
Us
e
s
t
d
::vector in LINCS
commit
|
commitdiff
|
tree
2018-12-17
Szilárd Páll
Fix GMX_BUILD_OWN_
F
FTW_URL CMake cache entry type
commit
|
commitdiff
|
tree
2018-12-17
Paul B
a
uer
A
dd mat
r
ix
entry to test ext
e
rnal FFTW build
commit
|
commitdiff
|
tree
2018-12-17
P
a
u
l Baue
r
Fix
FF
T
W
bu
i
ld
commit
|
commitdiff
|
tree
2018-12-13
Szilárd Páll
Avo
i
d spurious
t
iming
i
n
bo
n
ded
GPU launch subcounter
commit
|
commitdiff
|
tree
2018-11-26
M
a
rk Abraham
Clea
n
up initial log output
commit
|
commitdiff
|
tree
2018-11-22
Mark Abraham
Introduce PpForceWor
k
load
commit
|
commitdiff
|
tree
2018-11-07
S
zilárd Páll
R
e
-e
n
a
b
le the
a
rmclang post-su
b
mit build
commit
|
commitdiff
|
tree
2018-11-07
Mark Abraham
Suppress clang warnings
a
b
out QMMM co
d
e
commit
|
commitdiff
|
tree
2018-11-01
Mark Abr
a
ham
Stop using hwloc on old ARM s
l
ave
commit
|
commitdiff
|
tree
2018-10-31
Berk Hess
Pin
im
p
or
t
ant buffers in CUDA bond
e
ds
commit
|
commitdiff
|
tree
2018-10-22
M
ark Abraham
Fi
x
cl
a
ng
C
UD
A
warni
n
gs
commit
|
commitdiff
|
tree
2018-10-14
Szilá
r
d Pál
l
Fix mo
r
e
clang-6
warnings in CUDA code
commit
|
commitdiff
|
tree
2018-10-08
Roland Schulz
Fix OCL comp
i
ler
w
a
rnings
commit
|
commitdiff
|
tree
2018-10-08
Ro
l
and Schu
l
z
Remove majority of
O
C
L command lin
e
constants
commit
|
commitdiff
|
tree
2018-10-07
Szi
l
árd Páll
Use n
e
w G
P
U
s
lave
f
o
r AMD O
p
enCL verify runs
commit
|
commitdiff
|
tree
2018-10-05
Rola
n
d Schulz
Fix multi
p
le bugs detected on Windows
commit
|
commitdiff
|
tree
2018-10-04
Rol
a
nd S
c
h
u
lz
Use subgroup for warp
_
any and CJ
4
prefet
c
h
commit
|
commitdiff
|
tree
2018-10-04
Mark Abrah
a
m
Rep
l
ac
e
C
U
DA call deprecated in CUDA 10
commit
|
commitdiff
|
tree
2018-09-27
Roland Sch
u
l
z
Re
c
ognize
I
ntel GPU
a
s c
o
mpati
b
le
commit
|
commitdiff
|
tree
2018-09-13
Rolan
d
Schulz
Remove sp
a
rc64_hpc_ace no
n
bonded k
e
rnels
commit
|
commitdiff
|
tree
2018-09-07
Mark Abraha
m
Minor fix
e
s to
GPU build syst
e
m
commit
|
commitdiff
|
tree
2018-08-27
Aleksei Iupinov
Prepa
r
e pme-
g
pu-types
.
h for Ope
n
CL
commit
|
commitdiff
|
tree
2018-08-21
Szilárd
Páll
Request flush
i
ng
d
enorms to z
e
ro in OpenC
L
commit
|
commitdiff
|
tree
2018-06-25
Aleksei
I
up
i
no
v
Move
vectype_ops
.
clh
into gpu_utils
commit
|
commitdiff
|
tree
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