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Make the message why GPU bondeds are not available more clear
2020-11-03
Artem
Zhmurov
Make the message why GPU bondeds
are not available
.
.
.
commit
|
commitdiff
|
tree
2020-11-03
Paul Baue
r
Add Clan
g
CUDA build to CI
commit
|
commitdiff
|
tree
2020-11-02
M
.
Eric
I
rrga
n
g
Remove an unnecessary trans
i
tive dependency of
im
p
orted
.
.
.
commit
|
commitdiff
|
tree
2020-10-30
Paul Bauer
A
dd missi
n
g
f
i
x for
C
lang CUDA
commit
|
commitdiff
|
tree
2020-10-30
Joe Jordan
Introduce
n
b
lib
v
e
rsioning
commit
|
commitdiff
|
tree
2020-10-30
Andrey A
l
eksee
n
k
o
R
e
wo
r
k han
d
lin
g
of PATH-like va
r
iables in GMX
R
C
.
bash
/
zsh
commit
|
commitdiff
|
tree
2020-10-29
Paul Bauer
Fix CUDA code issues
commit
|
commitdiff
|
tree
2020-10-29
Paul Ba
u
er
D
e
f
a
u
lt
initialize pu
l
l datastructure
s
commit
|
commitdiff
|
tree
2020-10-28
B
e
rk
H
ess
C
o
rrect AWH initial histogram size
commit
|
commitdiff
|
tree
2020-10-28
Gilles Gouaill
a
rde
t
options: ad
d
the
e
ftCSV Option
F
ile
T
ype
commit
|
commitdiff
|
tree
2020-10-27
Pau
l
Bauer
M
i
x minor clang-
t
i
d
y warni
n
g i
n
doub
l
e
commit
|
commitdiff
|
tree
2020-10-27
M
.
Er
i
c Irrgang
Use the correct CI script for sampl
e
_re
s
traint jobs
.
commit
|
commitdiff
|
tree
2020-10-27
M
.
Eric Irrgang
Normalize
Fin
d
MPI
hints
.
commit
|
commitdiff
|
tree
2020-10-27
M
.
Eric Ir
r
gang
Clarify be
h
avior of LegacyMdrunOptions
.
commit
|
commitdiff
|
tree
2020-10-26
Roland Schul
z
Make
install-guide
MPI consiste
n
t
commit
|
commitdiff
|
tree
2020-10-26
Ar
t
em Zh
m
urov
Clear c
o
nstraints
R
M
SD values upon domains reset
commit
|
commitdiff
|
tree
2020-10-22
M
.
Eric
I
rrgang
Use u
p
dated CI pipeline rul
e
s for P
y
thon package te
s
ts
.
commit
|
commitdiff
|
tree
2020-10-22
Artem Z
h
m
u
r
o
v
Fix formatti
n
g
o
f the
a
u
thors li
s
t
commit
|
commitdiff
|
tree
2020-10-21
Szilár
d
Páll
Add mi
s
sing cycle counting for GPU
h
a
l
o exchange calls
commit
|
commitdiff
|
tree
2020-10-20
M
.
Eric
Irrgang
Updat
e
gmxapi
version
details
.
commit
|
commitdiff
|
tree
2020-10-20
P
aul Baue
r
M
erge branch 'ori
g
in
/
release-2020' into merg
e
-relea
s
e
.
.
.
commit
|
commitdiff
|
tree
2020-10-20
S
z
ilárd Páll
Allow gcc-9 on Power 9
commit
|
commitdiff
|
tree
2020-10-20
Paul B
a
uer
U
pdate
C
I rules
f
o
r rel
e
ase-2021
commit
|
commitdiff
|
tree
2020-10-20
Paul Bau
e
r
GROMACS 2021 first beta
r
elease
commit
|
commitdiff
|
tree
2020-10-20
Paul Bau
e
r
Rev
e
rt
"G
R
OMACS 2021 first b
e
t
a release"
commit
|
commitdiff
|
tree
2020-10-20
Paul
Bauer
GROMA
C
S 2021 f
i
r
st bet
a
release
commit
|
commitdiff
|
tree
2020-10-19
Paul Ba
u
er
A
d
d relea
s
e highlights
commit
|
commitdiff
|
tree
2020-10-19
P
a
u
l Bauer
Revert "Ad
d
mup
a
rser and CMake
hand
l
ing"
commit
|
commitdiff
|
tree
2020-10-19
Erik Lindahl
New T
w
itt
e
r-based quote
commit
|
commitdiff
|
tree
2020-10-19
Alan Gray
Halo
e
xch
a
nge
u
nit
t
e
s
t for pre-ex
i
s
ting CPU codepath
commit
|
commitdiff
|
tree
2020-10-16
Mag
n
us
Lundborg
When loadin
g
AWH user data do not convo
l
ve the bia
s
.
.
.
commit
|
commitdiff
|
tree
2020-10-16
Mark A
b
r
a
ha
m
Fixes for clang 11
commit
|
commitdiff
|
tree
2020-10-15
A
n
d
rey Aleks
e
enk
o
Increase tol
e
rances for NBl
i
bT
e
st
.
SpcMethanolForcesAreCorrec
.
.
.
commit
|
commitdiff
|
tree
2020-10-14
Ma
r
k Abr
a
ham
Fix bon
d
ed tests
commit
|
commitdiff
|
tree
2020-10-14
Andrey Alekseenko
R
e
vert "CUDA nig
h
t
l
y fail: Dirty hack"
commit
|
commitdiff
|
tree
2020-10-13
Paul Bauer
Fix missing co
p
yr
i
ght and release notes
commit
|
commitdiff
|
tree
2020-10-13
Joe Jordan
Fix segfault in p
u
ll
reading
commit
|
commitdiff
|
tree
2020-10-09
An
d
rey Ale
k
seenko
a
pi/nblib/t
e
sts/i
n
te
g
rator
.
c
p
p: Minor changes
suggested by
Paul Bauer
.
commit
|
commitdiff
|
tree
2020-10-09
Artem
Z
hmurov
C
o
ol qu
o
te picking can fre
e
ze when hardware random
.
.
.
commit
|
commitdiff
|
tree
2020-10-09
Christian
B
l
au
Remo
v
e
d
ysfunctiona
l
QMMM inter
f
ace
p
t5
commit
|
commitdiff
|
tree
2020-10-09
Pau
l
Bauer
Remove un
d
e
r the hood editing of pdb files
commit
|
commitdiff
|
tree
2020-10-07
Paul Bauer
Fix downlo
a
d location f
o
r regressiont
e
sts
commit
|
commitdiff
|
tree
2020-10-07
Andrey
Alekseenko
m
dlib/te
s
t
s/leap
f
rog: Make
G
PU tes
t
s mo
r
e p
l
at
f
o
r
m
.
.
.
commit
|
commitdiff
|
tree
2020-10-07
Paul
Bauer
Fi
x
S
YCL compilation
commit
|
commitdiff
|
tree
2020-10-07
Paul Baue
r
M
e
rge bran
c
h '
o
rigin/re
l
e
ase-
2
02
0
' into
merg
e
-release
.
.
.
commit
|
commitdiff
|
tree
2020-10-06
Paul Bauer
Prepare
for GR
O
MAC
S
2020
.
5
commit
|
commitdiff
|
tree
2020-10-05
M
.
E
r
i
c
Irrgang
Don't override us
e
r
provide
d
CMAK
E
_OSX_DEPLOY
M
E
N
T_TARGET
.
commit
|
commitdiff
|
tree
2020-10-05
Pascal
M
erz
F
i
x
ForceBu
f
fers compil
e
r war
n
ing
commit
|
commitdiff
|
tree
2020-10-02
Mark Abraham
Cl
e
a
n
ed
u
p CUDA
c
o
mpila
t
ion
commit
|
commitdiff
|
tree
2020-10-02
Paul
Bauer
Work-a
r
ound for RDRAN
D
retu
r
ning -1 on Ryzen
commit
|
commitdiff
|
tree
2020-10-02
M
.
Eric
Irr
g
a
n
g
L
e
t gm
x
a
p
i in
s
tallation recor
d
the GR
O
MACS library
.
.
.
commit
|
commitdiff
|
tree
2020-10-02
Paul Ba
u
er
Remo
v
e
a
nonymo
u
s nam
e
space in ARM SV
E
header
commit
|
commitdiff
|
tree
2020-10-02
Mark Abraham
U
pdate Goo
g
leTest to v1
.
8
.
1
commit
|
commitdiff
|
tree
2020-10-01
P
a
ul Bauer
Fix post merge acceptance pipel
i
ne for re
l
ease
-
2020
commit
|
commitdiff
|
tree
2020-10-01
Berk Hess
Move computeSl
o
wForces into s
t
epWo
r
k
commit
|
commitdiff
|
tree
2020-09-30
Paul Bauer
Revert
"Add
ne
w
GROMACS l
o
go and
u
s
e i
t
in t
h
e
manu
a
l
.
"
commit
|
commitdiff
|
tree
2020-09-30
Pa
s
cal Merz
Fix bug
r
e
s
e
tting
mda
t
oms mas
s
es
t
o lambda=0 state
commit
|
commitdiff
|
tree
2020-09-30
Pascal
Merz
Fix #3694
commit
|
commitdiff
|
tree
2020-09-30
Artem Zhmurov
Restore d
e
structor for
GpuTes
t
and gmx_
h
w_info_t
commit
|
commitdiff
|
tree
2020-09-29
Arte
m
Zhmurov
Don't use fah_fsync
commit
|
commitdiff
|
tree
2020-09-29
Artem Zhmuro
v
Remove two-stage initializatio
n
in DeviceStre
a
m
commit
|
commitdiff
|
tree
2020-09-29
Alan Gray
Redevelopment of GPU Fo
r
ce Redu
c
tion/B
u
ffer Ops
commit
|
commitdiff
|
tree
2020-09-28
Paul
Bauer
Change download for regressiontest away from g
e
rrit
commit
|
commitdiff
|
tree
2020-09-28
Giovanni Bussi
F
i
x
e
d incorrect enu
m
commit
|
commitdiff
|
tree
2020-09-28
Artem
Z
hmurov
ad
d
d
e
tectio
n
o
f
CP
X
5300 w/
2
FMAs
commit
|
commitdiff
|
tree
2020-09-25
Pa
u
l B
a
uer
Fix bad
l
ogic in
r
egre
s
sio
n
test branch s
e
l
e
ction
commit
|
commitdiff
|
tree
2020-09-24
Paul Ba
u
er
A
l
l
o
w dep
l
o
y
men
t
of nightly webpage to
s
e
r
ver
commit
|
commitdiff
|
tree
2020-09-23
A
lan Gray
Add reg
r
ession tests for gpuc
o
mm paths
commit
|
commitdiff
|
tree
2020-09-22
Christian Blau
Ne
l
d
e
r-Mead downhill
s
implex
optimisation
commit
|
commitdiff
|
tree
2020-09-21
Pas
c
al Merz
Checkpoi
n
tdat
a
D
D
f
ollowup
commit
|
commitdiff
|
tree
2020-09-21
Gilles Gouaillardet
s
i
md/impl_none
:
add missing macros
commit
|
commitdiff
|
tree
2020-09-21
Magnus
Lu
n
d
b
org
AWH av
o
id constructors onl
y
di
f
fe
r
ing in parameter
.
.
.
commit
|
commitdiff
|
tree
2020-09-21
Artem Zh
m
u
rov
Do
n
ot run PinnedMe
m
oryCheckerTest
w
hen
t
her
e
are no
.
.
.
commit
|
commitdiff
|
tree
2020-09-20
An
d
rey Alekseenko
Add NVIDIA GPU
c
o
mpatibility check,
f
o
llowing is
s
ue
.
.
.
commit
|
commitdiff
|
tree
2020-09-20
Artem Zhmurov
Set acti
v
e device when t
h
e dev
i
c
e
st
r
eam m
a
nage
r
is
.
.
.
commit
|
commitdiff
|
tree
2020-09-20
A
rtem
Zhmurov
Allo
w
u
sin
g
o
ld environment
var
i
a
b
l
e
s,
but print deprec
a
t
ion
.
.
.
commit
|
commitdiff
|
tree
2020-09-18
Berk Hess
Remove cut
o
ff_scheme fr
o
m
t_forcerec and int
e
raction_const_t
commit
|
commitdiff
|
tree
2020-09-17
Ar
t
em
Zhmurov
Re
m
o
v
e the
C
PU hardware
context
f
rom the general list
.
.
.
commit
|
commitdiff
|
tree
2020-09-16
Mark A
b
ra
h
am
Activate AM
D
O
penCL build in
release matrix
commit
|
commitdiff
|
tree
2020-09-16
Paul
Ba
u
er
Break off
some tests fr
o
m mdrun te
s
t
s
commit
|
commitdiff
|
tree
2020-09-16
Ch
r
istian B
l
au
E
xten
d
us
e
r docs
o
n affin
e
tra
n
sformations fo
r
de
n
sities
commit
|
commitdiff
|
tree
2020-09-16
Pasc
a
l Merz
I
m
ple
m
ent modula
r
checkp
o
inti
n
g
commit
|
commitdiff
|
tree
2020-09-15
Artem Zhmurov
Use
c
o
m
m
on device conte
x
t header for OpenCL
commit
|
commitdiff
|
tree
2020-09-15
Paul
B
a
uer
Bre
a
k off
s
o
m
e
t
ests fr
o
m mdrun t
e
sts
commit
|
commitdiff
|
tree
2020-09-15
M
.
Eric Irrgang
Remove
ou
t
dated workar
o
u
nd
.
commit
|
commitdiff
|
tree
2020-09-15
Berk He
s
s
Only extend Ewald table when necessar
y
commit
|
commitdiff
|
tree
2020-09-15
E
ri
k
Li
n
dahl
Enab
l
e
GM
X
_GPU=SYCL
compiles
commit
|
commitdiff
|
tree
2020-09-15
Paul B
a
uer
Fix missing inclu
d
e
for MS
V
C buil
d
commit
|
commitdiff
|
tree
2020-09-15
Alan Gray
Pass
d
evFlags
i
nto createSimulationWorkloa
d
replacing
.
.
.
commit
|
commitdiff
|
tree
2020-09-14
M
.
Eric Irrgan
g
Refine the CMakeL
i
sts
.
txt for
M
PI gmxapi tests
.
commit
|
commitdiff
|
tree
2020-09-13
Berk Hess
Decoupl
e
n
s
ttco
u
ple and nstpcouple from nstlist
commit
|
commitdiff
|
tree
2020-09-11
Artem
Z
hmurov
Define stubs
for
G
PU data structures in
S
YCL to mak
e
.
.
.
commit
|
commitdiff
|
tree
2020-09-10
Rola
n
d Schulz
Fix Vis
u
a
l
S
tudio
b
uild
commit
|
commitdiff
|
tree
2020-09-10
Roland Schulz
S
i
mpify C
h
ec
k
point
D
at
a
commit
|
commitdiff
|
tree
2020-09-08
Alan Gray
B
ug fix in
c
all
to deviceS
t
rea
m
Manager constructo
r
commit
|
commitdiff
|
tree
2020-09-08
Pas
c
al M
e
rz
Make legacy en
e
rgy elements use Chec
k
po
i
ntData
commit
|
commitdiff
|
tree
2020-09-07
Artem Zhmurov
A
ccess the
d
evice status directly, remove t
h
e getter
commit
|
commitdiff
|
tree
2020-09-06
Pascal Merz
Prepare lega
c
y checkpo
i
nt for modu
l
ar simulator check
p
ointing
commit
|
commitdiff
|
tree
2020-09-03
Magnus Lundborg
Print lam
b
d
a
st
a
te to log file
i
f usi
n
g AWH
f
o
r FEP
.
commit
|
commitdiff
|
tree
2020-09-02
B
e
rk
H
e
s
s
Enable
s
plitting of li
s
ted
i
nt
e
raction calcul
a
tion
commit
|
commitdiff
|
tree
next