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Allow CUDA build tests to succeed without GPU
2020-11-05
Pa
u
l
B
auer
Allow CUDA
b
uild
t
e
sts to succeed without GPU
commit
|
commitdiff
|
tree
2020-11-05
Mark Abraham
Stop showin
g
wrong README
o
n GitHub
front
pa
g
e
commit
|
commitdiff
|
tree
2020-11-05
Paul
B
auer
Limit parallelism in Gi
t
hub CI
commit
|
commitdiff
|
tree
2020-11-05
Berk H
e
ss
Di
s
able MTS with SD inte
g
rator
commit
|
commitdiff
|
tree
2020-11-05
Mark Abraha
m
I
m
pro
v
e iss
u
es with
CUDA interacting with std
f
l
ags
commit
|
commitdiff
|
tree
2020-11-03
A
l
an Gray
Extend
ha
l
o ex
c
hange unit
test t
o
G
P
U cod
e
pat
h
commit
|
commitdiff
|
tree
2020-11-03
Gilles Gouail
l
ar
d
et
timing: tr
y
to
d
i
rectly r
e
t
r
ieve gmx_cycles_cali
b
r
ate
.
.
.
commit
|
commitdiff
|
tree
2020-11-03
Artem Zhmurov
Make t
h
e message
w
hy GPU bondeds are not available
.
.
.
commit
|
commitdiff
|
tree
2020-11-03
Paul Bauer
Add Clang CU
D
A build
to CI
commit
|
commitdiff
|
tree
2020-11-02
M
.
E
r
ic Irr
g
ang
Remove
a
n unnecessary
t
ransitive dependenc
y
of
i
mported
.
.
.
commit
|
commitdiff
|
tree
2020-10-30
Paul Bauer
Add missing fix
f
or
C
l
ang CU
D
A
commit
|
commitdiff
|
tree
2020-10-30
Joe Jor
d
an
Int
r
oduce
n
blib
v
e
r
sioning
commit
|
commitdiff
|
tree
2020-10-30
Andrey Alekseenko
Re
w
ork h
a
ndling of PAT
H
-
l
ike variabl
e
s
i
n GMXRC
.
bash/zsh
commit
|
commitdiff
|
tree
2020-10-29
Paul Bauer
Fix CUDA code issue
s
commit
|
commitdiff
|
tree
2020-10-29
Paul
B
aue
r
D
e
faul
t
initialize pull datastruct
u
res
commit
|
commitdiff
|
tree
2020-10-28
Berk Hess
Correct AWH ini
t
i
a
l
histogram size
commit
|
commitdiff
|
tree
2020-10-28
Gilles
G
ou
a
illarde
t
options: add t
h
e eftCSV
OptionFileType
commit
|
commitdiff
|
tree
2020-10-27
Paul
B
a
uer
Mix
m
i
nor clang-tidy
w
arning
in double
commit
|
commitdiff
|
tree
2020-10-27
M
.
E
ric
I
rrgang
Use the
c
orrec
t
CI script
f
or sample_restraint
jo
b
s
.
commit
|
commitdiff
|
tree
2020-10-27
M
.
Eric Irrgang
Normalize Fin
d
MPI hints
.
commit
|
commitdiff
|
tree
2020-10-27
M
.
Eric
Irrgang
C
larify behavior of LegacyMdrunOptions
.
commit
|
commitdiff
|
tree
2020-10-26
R
ol
a
n
d
Schulz
Mak
e
ins
t
all-guide MPI con
s
is
t
ent
commit
|
commitdiff
|
tree
2020-10-26
Artem Zhmurov
Clear constrai
n
t
s RMSD values
upon domains
reset
commit
|
commitdiff
|
tree
2020-10-22
M
.
Eric Irr
g
a
n
g
Use updated CI pi
p
eline
rules
f
o
r Pyt
h
on p
a
ckage
t
ests
.
commit
|
commitdiff
|
tree
2020-10-22
A
r
tem Zhmurov
Fix formatting of th
e
a
uthors list
commit
|
commitdiff
|
tree
2020-10-21
S
z
ilárd Páll
Ad
d
missing cycle coun
t
ing fo
r
G
P
U h
a
lo exchange c
a
lls
commit
|
commitdiff
|
tree
2020-10-20
M
.
Eric Irr
g
ang
Up
d
ate gmxapi
version
detai
l
s
.
commit
|
commitdiff
|
tree
2020-10-20
Paul Bau
e
r
Merge branch '
o
rig
i
n/release-20
2
0
'
into
merge-releas
e
.
.
.
commit
|
commitdiff
|
tree
2020-10-20
Sz
i
lárd Páll
Allow gcc-9 on Power
9
commit
|
commitdiff
|
tree
2020-10-20
Paul Bauer
Update CI rules for
release-2021
commit
|
commitdiff
|
tree
2020-10-20
Paul Bauer
GROMACS 2021
f
irst beta rel
e
ase
commit
|
commitdiff
|
tree
2020-10-20
Paul Baue
r
Re
v
er
t
"
GROM
A
CS 2021 first
beta release
"
commit
|
commitdiff
|
tree
2020-10-20
P
a
ul
B
auer
G
R
OMACS
2
02
1
fi
r
st beta
r
elease
commit
|
commitdiff
|
tree
2020-10-19
Paul Bauer
Add r
e
l
e
ase h
i
ghlights
commit
|
commitdiff
|
tree
2020-10-19
Pau
l
Ba
u
e
r
R
evert "Add muparse
r
and
C
Make handling"
commit
|
commitdiff
|
tree
2020-10-19
Erik L
i
n
dahl
New Twit
t
er
-
based quote
commit
|
commitdiff
|
tree
2020-10-19
Al
a
n Gray
Halo e
x
change
unit tes
t
for pre-existing CPU c
o
depath
commit
|
commitdiff
|
tree
2020-10-16
Magnus Lundbor
g
W
hen loading
A
WH use
r
dat
a
do not convolve the bi
a
s
.
.
.
commit
|
commitdiff
|
tree
2020-10-16
Mark Abraham
F
ixes for cl
a
ng 11
commit
|
commitdiff
|
tree
2020-10-15
An
d
r
e
y Alekseenko
Increa
s
e
t
o
le
r
ance
s
for NB
l
ibTest
.
SpcMe
t
h
a
nolF
o
rcesAr
e
Correc
.
.
.
commit
|
commitdiff
|
tree
2020-10-14
Mark Abr
a
h
a
m
Fix bo
n
d
e
d
t
ests
commit
|
commitdiff
|
tree
2020-10-14
Andrey
Alekseenk
o
Revert "CUDA nig
h
tly f
a
il: Dirty
h
ack"
commit
|
commitdiff
|
tree
2020-10-13
Paul Bauer
Fix missing
c
opyrigh
t
an
d
release notes
commit
|
commitdiff
|
tree
2020-10-13
Joe Jordan
Fix s
e
gfault in pull r
e
ading
commit
|
commitdiff
|
tree
2020-10-09
Andrey Ale
k
seenko
api/nblib/tests/integrator
.
cpp: Minor chang
e
s
commit
|
commitdiff
|
tree
2020-10-09
A
r
tem Z
h
murov
Coo
l
quote picking
can f
r
eeze when hard
w
ar
e
ran
d
om
.
.
.
commit
|
commitdiff
|
tree
2020-10-09
Christian Blau
Remove dy
s
functi
o
nal QMMM
i
nterface p
t
5
commit
|
commitdiff
|
tree
2020-10-09
Pa
u
l
B
auer
Remove under the hood editing
o
f pd
b
files
commit
|
commitdiff
|
tree
2020-10-07
Paul Bauer
Fix downlo
a
d
location
f
or regressio
n
tests
commit
|
commitdiff
|
tree
2020-10-07
And
r
e
y
Ale
k
seenk
o
mdlib/tes
t
s/le
a
pfrog
:
Ma
k
e G
P
U tests more platform
.
.
.
commit
|
commitdiff
|
tree
2020-10-07
P
aul Baue
r
Fix SYCL comp
i
lati
o
n
commit
|
commitdiff
|
tree
2020-10-07
P
aul Bauer
Merge
b
ran
c
h 'origin/release-2020' into merge-relea
s
e
.
.
.
commit
|
commitdiff
|
tree
2020-10-06
Paul Baue
r
P
re
p
a
re for GRO
M
ACS 2020
.
5
commit
|
commitdiff
|
tree
2020-10-05
M
.
Eri
c
Irrg
a
ng
D
on't override user pr
o
v
ided CMAKE_OSX_
D
EP
L
OYMENT_TARGET
.
commit
|
commitdiff
|
tree
2020-10-05
Pa
s
cal M
e
rz
Fix F
o
r
c
eBuffers c
o
mpiler warning
commit
|
commitdiff
|
tree
2020-10-02
Ma
r
k A
b
ra
h
am
Cleaned
u
p CU
D
A
c
ompilation
commit
|
commitdiff
|
tree
2020-10-02
Paul
B
auer
Work-around for RDRAND returning
-1 on Ryzen
commit
|
commitdiff
|
tree
2020-10-02
M
.
E
ric Irrgan
g
Let gmxapi installation
r
ecor
d
the GRO
M
ACS lib
r
ary
.
.
.
commit
|
commitdiff
|
tree
2020-10-02
Paul Bauer
Remove
anonymous namespace
in A
R
M SVE header
commit
|
commitdiff
|
tree
2020-10-02
M
ark
Abraham
Update Go
o
gl
e
Test t
o
v
1
.
8
.
1
commit
|
commitdiff
|
tree
2020-10-01
P
a
ul
B
a
uer
F
ix post me
r
g
e
acceptance pi
p
eline fo
r
release-202
0
commit
|
commitdiff
|
tree
2020-10-01
Berk Hess
Move
c
o
mputeSlowFo
r
ces in
t
o step
W
ork
commit
|
commitdiff
|
tree
2020-09-30
Paul Bau
e
r
Revert
"
Add n
e
w GROMACS logo a
n
d
u
se it i
n
the manual
.
"
commit
|
commitdiff
|
tree
2020-09-30
Pas
c
a
l
Merz
Fix b
u
g resetting m
d
atom
s
m
a
s
s
es to lambda=0 state
commit
|
commitdiff
|
tree
2020-09-30
Pascal Merz
Fix #3694
commit
|
commitdiff
|
tree
2020-09-30
Arte
m
Zhm
u
ro
v
Restore destructor for GpuTest and gmx_h
w
_info
_
t
commit
|
commitdiff
|
tree
2020-09-29
Artem Zhmurov
Don't
u
se fah_fsy
n
c
commit
|
commitdiff
|
tree
2020-09-29
Arte
m
Zhmurov
R
e
move two-stage initialization in DeviceS
t
r
eam
commit
|
commitdiff
|
tree
2020-09-29
A
l
an Gr
a
y
Redevelopment of
G
P
U Force Reductio
n
/Buff
e
r
O
p
s
commit
|
commitdiff
|
tree
2020-09-28
Paul Bauer
Ch
a
nge down
l
o
ad for
r
e
g
re
s
sion
t
e
st away from ge
r
rit
commit
|
commitdiff
|
tree
2020-09-28
Giovann
i
Bussi
F
i
xed incorrect enu
m
commit
|
commitdiff
|
tree
2020-09-28
Artem Zhmurov
add dete
c
tion of
C
P
X 5300 w/ 2
F
MAs
commit
|
commitdiff
|
tree
2020-09-25
Paul Ba
u
er
Fix b
a
d
logic in
r
e
gress
i
ontest branch
s
election
commit
|
commitdiff
|
tree
2020-09-24
P
a
ul Bauer
Allow
d
eploy
m
ent
o
f
n
ightly webpage to server
commit
|
commitdiff
|
tree
2020-09-23
Alan Gray
Add re
g
ression
t
ests for gp
u
comm path
s
commit
|
commitdiff
|
tree
2020-09-22
Chri
s
tian Blau
Nelder-Mead
downhill si
m
p
le
x
opt
i
misation
commit
|
commitdiff
|
tree
2020-09-21
Pascal M
e
rz
Che
c
kpointda
t
a
DD followup
commit
|
commitdiff
|
tree
2020-09-21
Gilles Gouaillarde
t
simd/imp
l
_
n
one
:
add missing macros
commit
|
commitdiff
|
tree
2020-09-21
Magnus Lundbor
g
AWH avo
i
d cons
t
ru
c
tors only differing in parameter
.
.
.
commit
|
commitdiff
|
tree
2020-09-21
Arte
m
Zhmurov
Do not run PinnedMemoryCheckerTest when there
a
r
e
no
.
.
.
commit
|
commitdiff
|
tree
2020-09-20
Andrey
Al
e
kseenko
Add NV
I
DIA
G
PU compa
t
ibility
check, followin
g
issue
.
.
.
commit
|
commitdiff
|
tree
2020-09-20
Artem
Zhmurov
Set a
c
tiv
e
device when the d
e
vice stream manager is
.
.
.
commit
|
commitdiff
|
tree
2020-09-20
Artem Zh
m
u
r
ov
Allow using
o
ld environment variables, b
u
t prin
t
deprecation
.
.
.
commit
|
commitdiff
|
tree
2020-09-18
Berk Hess
R
emove cuto
f
f_scheme from t_forcerec and i
n
teraction_c
o
nst_t
commit
|
commitdiff
|
tree
2020-09-17
Ar
t
em Zhmuro
v
Rem
o
ve
t
he CPU ha
r
dware context from th
e
g
ene
r
al
l
ist
.
.
.
commit
|
commitdiff
|
tree
2020-09-16
Ma
r
k
A
b
raham
A
c
tivate AMD OpenCL b
u
ild in release matrix
commit
|
commitdiff
|
tree
2020-09-16
Paul Bauer
Break
o
ff some te
s
t
s from mdru
n
test
s
commit
|
commitdiff
|
tree
2020-09-16
Christian Blau
E
x
tend user doc
s
on affi
n
e transfo
r
mati
o
ns for densities
commit
|
commitdiff
|
tree
2020-09-16
Pasc
a
l Merz
I
mple
m
ent mod
u
lar checkpointing
commit
|
commitdiff
|
tree
2020-09-15
Artem Zhmurov
Use common device context header for OpenCL
commit
|
commitdiff
|
tree
2020-09-15
P
aul
B
auer
Break o
f
f s
o
me
t
ests from mdrun t
e
s
t
s
commit
|
commitdiff
|
tree
2020-09-15
M
.
Eric Irrgang
R
emo
v
e outdated work
a
r
o
u
n
d
.
commit
|
commitdiff
|
tree
2020-09-15
Berk Hess
Only extend E
w
ald table wh
e
n necessary
commit
|
commitdiff
|
tree
2020-09-15
Erik L
i
ndahl
Enable
GMX_GP
U
=SY
C
L
c
o
mpil
e
s
commit
|
commitdiff
|
tree
2020-09-15
Paul Baue
r
Fi
x
mis
s
i
ng
i
nclude
f
or
M
S
VC build
commit
|
commitdiff
|
tree
2020-09-15
Al
a
n
Gray
Pass devFlags
i
nto create
S
i
mulationWorkload repl
a
cin
g
.
.
.
commit
|
commitdiff
|
tree
2020-09-14
M
.
Eric I
r
r
g
an
g
Refine the CMa
k
eLists
.
txt for MPI gmxapi tests
.
commit
|
commitdiff
|
tree
2020-09-13
Berk Hess
D
e
couple
n
s
t
t
c
o
uple and nstpcouple from nstlist
commit
|
commitdiff
|
tree
2020-09-11
Arte
m
Zh
m
u
rov
Define stubs for GP
U
d
ata structures in SYC
L
t
o
make
.
.
.
commit
|
commitdiff
|
tree
2020-09-10
Roland Schulz
Fi
x
Visual Studio build
commit
|
commitdiff
|
tree
next