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Clarify behavior of LegacyMdrunOptions.
2020-10-27
M
.
Eric I
r
rgang
Clarify behavior of Le
g
ac
y
Md
r
u
n
Options
.
commit
|
commitdiff
|
tree
2020-10-26
Roland S
c
hulz
Make in
s
tall-guide MPI
c
onsisten
t
commit
|
commitdiff
|
tree
2020-10-26
Artem Zhmur
o
v
Clear constraints RMSD
v
alues upon
d
o
mains reset
commit
|
commitdiff
|
tree
2020-10-22
M
.
Eric
I
rr
g
ang
Use
upda
t
ed CI pipeline rules for
P
yt
h
on package te
s
t
s
.
commit
|
commitdiff
|
tree
2020-10-22
Artem Z
h
murov
Fix formatting of the
authors list
commit
|
commitdiff
|
tree
2020-10-21
Sz
i
lá
r
d Páll
A
dd mi
s
si
n
g cycle coun
t
i
n
g
f
or GPU halo exchange calls
commit
|
commitdiff
|
tree
2020-10-20
M
.
Eric Irrgang
Update gmx
a
p
i
version details
.
commit
|
commitdiff
|
tree
2020-10-20
Paul Bauer
Merge branch 'origin/release-2020' into m
e
rg
e
-releas
e
.
.
.
commit
|
commitdiff
|
tree
2020-10-20
S
zil
á
rd Páll
Al
l
ow gcc-
9
on
P
o
wer
9
commit
|
commitdiff
|
tree
2020-10-20
Paul Bauer
U
pdate CI rules for release-2021
commit
|
commitdiff
|
tree
2020-10-20
P
a
ul Bauer
GROMACS
2021 fir
s
t b
e
ta
rel
e
ase
commit
|
commitdiff
|
tree
2020-10-20
Paul Bauer
Revert "GROMACS
2
021 first beta release
"
commit
|
commitdiff
|
tree
2020-10-20
Paul Bauer
GROMACS 2021 first
b
e
t
a release
commit
|
commitdiff
|
tree
2020-10-19
Paul Bauer
Add release high
l
ights
commit
|
commitdiff
|
tree
2020-10-19
Paul Ba
u
er
Rever
t
"Ad
d
mupars
e
r and CMake han
d
ling
"
commit
|
commitdiff
|
tree
2020-10-19
Erik Lindahl
Ne
w
Twitter-based q
u
ote
commit
|
commitdiff
|
tree
2020-10-19
Alan
Gray
Hal
o
exc
h
ange unit test for
pre-existing CPU
codepath
commit
|
commitdiff
|
tree
2020-10-16
Ma
g
nus
Lundborg
When l
o
ading
A
WH
user
d
ata do not convolve
the
b
ia
s
.
.
.
commit
|
commitdiff
|
tree
2020-10-16
Mark Abraham
Fixes for
c
lang
1
1
commit
|
commitdiff
|
tree
2020-10-15
Andr
e
y
A
le
k
seenko
I
n
crease tol
e
rances for N
B
libTest
.
SpcMethano
l
ForcesAreCorre
c
.
.
.
commit
|
commitdiff
|
tree
2020-10-14
Mark Abraham
Fix bonde
d
tests
commit
|
commitdiff
|
tree
2020-10-14
Andrey Alek
s
eenko
Revert "CUDA
nightly fai
l
:
D
irty hack"
commit
|
commitdiff
|
tree
2020-10-13
Paul Bauer
Fix mi
s
sin
g
c
o
pyrig
h
t and release notes
commit
|
commitdiff
|
tree
2020-10-13
Joe Jordan
Fix
s
egfault in pull
r
e
ading
commit
|
commitdiff
|
tree
2020-10-09
A
ndr
e
y Alekseenko
api/n
b
lib/tests
/
integrato
r
.
c
p
p
: Minor changes
suggested by
Paul Bauer
.
commit
|
commitdiff
|
tree
2020-10-09
Artem Z
h
murov
Coo
l
quote
p
icking ca
n
f
r
eeze when hardw
a
re random
.
.
.
commit
|
commitdiff
|
tree
2020-10-09
Chris
t
ian
B
lau
Remove dysfunction
a
l
QMMM i
n
terface pt5
commit
|
commitdiff
|
tree
2020-10-09
Paul Baue
r
Rem
o
ve under the
h
ood
e
d
i
ting of pdb files
commit
|
commitdiff
|
tree
2020-10-07
Paul Bauer
Fix download location for regress
i
on
t
ests
commit
|
commitdiff
|
tree
2020-10-07
Andrey
A
l
e
kseenko
mdlib/tes
t
s
/
leapfrog: Make GPU t
e
sts
m
o
r
e pla
t
form
.
.
.
commit
|
commitdiff
|
tree
2020-10-07
Paul Bauer
Fix SYCL c
o
mpilation
commit
|
commitdiff
|
tree
2020-10-07
Paul Bauer
Merge
b
r
anch 'orig
i
n/
r
elease-2
0
20' into
m
erge-relea
s
e
.
.
.
commit
|
commitdiff
|
tree
2020-10-06
P
a
ul Bauer
P
repare fo
r
GROMACS 2020
.
5
commit
|
commitdiff
|
tree
2020-10-05
M
.
Eric Irrgang
Don't
over
r
id
e
u
ser provid
e
d CMA
K
E_O
S
X_
D
EPLOYMENT_TARGET
.
commit
|
commitdiff
|
tree
2020-10-05
Pas
c
al
Merz
Fix Fo
r
ceBuffers
c
ompiler
warn
i
n
g
commit
|
commitdiff
|
tree
2020-10-02
Mark Abraham
C
l
ea
n
ed up CUD
A
compila
t
ion
commit
|
commitdiff
|
tree
2020-10-02
P
au
l
Bau
e
r
W
ork-a
r
ound for
R
DRAND returning -1 on Ryzen
commit
|
commitdiff
|
tree
2020-10-02
M
.
E
ric Irrgang
Let gmxapi i
n
stallation r
e
cord the
G
RO
M
ACS
l
ibrary
.
.
.
commit
|
commitdiff
|
tree
2020-10-02
P
a
ul Bauer
Re
m
o
ve anonymous namespace in ARM SV
E
header
commit
|
commitdiff
|
tree
2020-10-02
Mark Ab
r
aham
U
p
date
G
oog
l
eTest
to v1
.
8
.
1
commit
|
commitdiff
|
tree
2020-10-01
Paul
B
auer
Fi
x
post merge acc
e
p
tance p
i
pel
i
n
e
f
or re
l
ease-
2
0
2
0
commit
|
commitdiff
|
tree
2020-10-01
Berk
H
e
s
s
Move
com
p
uteSlo
w
F
orces into stepWork
commit
|
commitdiff
|
tree
2020-09-30
Pa
u
l
Bauer
Revert "A
d
d
n
ew G
R
OMA
C
S logo and use it in
t
he manua
l
.
"
commit
|
commitdiff
|
tree
2020-09-30
P
a
sca
l
Merz
Fix bug res
e
tting mda
t
oms masses to lambda=0 state
commit
|
commitdiff
|
tree
2020-09-30
Pascal
Merz
F
ix #36
9
4
commit
|
commitdiff
|
tree
2020-09-30
Artem Z
h
mur
o
v
Restor
e
destru
c
tor for
G
puTest an
d
gmx_
h
w_info_t
commit
|
commitdiff
|
tree
2020-09-29
A
rtem Z
h
murov
Don't use
f
ah_fsync
commit
|
commitdiff
|
tree
2020-09-29
Artem Zhmurov
Re
m
o
ve two-s
t
a
g
e
ini
t
ialization in Devic
e
Stream
commit
|
commitdiff
|
tree
2020-09-29
Alan Gray
Redevelopment of GPU
F
orce
R
eduction/Bu
f
f
e
r O
p
s
commit
|
commitdiff
|
tree
2020-09-28
Paul Bauer
Change download for
re
g
ressio
n
t
est away f
r
om g
e
rrit
commit
|
commitdiff
|
tree
2020-09-28
Gi
o
vann
i
Bussi
Fi
x
ed incorre
c
t enum
commit
|
commitdiff
|
tree
2020-09-28
Artem
Z
hmuro
v
a
d
d
detecti
o
n of
C
PX
5
3
00 w/ 2FMAs
commit
|
commitdiff
|
tree
2020-09-25
Paul Bauer
F
i
x bad l
o
g
i
c in regressiontest b
r
an
c
h selection
commit
|
commitdiff
|
tree
2020-09-24
Paul Ba
u
er
Allow deploymen
t
of nightly webpag
e
to s
e
rver
commit
|
commitdiff
|
tree
2020-09-23
Alan Gra
y
A
dd re
g
ression tests f
o
r gpuc
o
mm paths
commit
|
commitdiff
|
tree
2020-09-22
Christian Blau
N
e
lder-M
e
ad downhill simplex opt
i
mi
s
ation
commit
|
commitdiff
|
tree
2020-09-21
Pascal Merz
Check
p
ointdata DD followup
commit
|
commitdiff
|
tree
2020-09-21
Gilles Gouaill
a
rd
e
t
simd
/
impl_none: add m
i
s
sing macros
commit
|
commitdiff
|
tree
2020-09-21
M
a
gnus L
u
ndborg
AWH avoid con
s
tructors on
l
y dif
f
er
i
ng in pa
r
ameter
.
.
.
commit
|
commitdiff
|
tree
2020-09-21
Artem Zhmur
o
v
Do not run
Pinne
d
Memor
y
CheckerTest
when there
are no
.
.
.
commit
|
commitdiff
|
tree
2020-09-20
Andre
y
Aleksee
n
ko
Add
N
VIDIA GPU compatibility check, following is
s
ue
.
.
.
commit
|
commitdiff
|
tree
2020-09-20
A
r
tem Zhm
u
r
ov
Set a
c
tive device when the device str
e
am manager is
.
.
.
commit
|
commitdiff
|
tree
2020-09-20
Artem Zhmu
r
ov
A
l
low
u
s
ing old env
i
r
onment
variables, but print deprecation
.
.
.
commit
|
commitdiff
|
tree
2020-09-18
Berk Hess
Re
m
o
v
e
c
utoff_sche
m
e from t_force
r
e
c
a
nd i
n
teraction_const_t
commit
|
commitdiff
|
tree
2020-09-17
Artem
Zhmurov
R
e
move the
CPU
hardware context
f
r
o
m the general list
.
.
.
commit
|
commitdiff
|
tree
2020-09-16
Mark Abraham
Activate AMD OpenCL build in release matrix
commit
|
commitdiff
|
tree
2020-09-16
Paul
B
auer
B
r
eak off some tests from
m
drun te
s
ts
commit
|
commitdiff
|
tree
2020-09-16
Christia
n
Blau
E
x
tend
u
ser docs on affine transf
o
rmations for densities
commit
|
commitdiff
|
tree
2020-09-16
Pa
s
c
al
M
erz
Implement m
o
dular checkpo
i
n
t
ing
commit
|
commitdiff
|
tree
2020-09-15
Artem
Zhmurov
U
s
e
c
ommo
n
de
v
ice con
t
ex
t
h
eader for OpenCL
commit
|
commitdiff
|
tree
2020-09-15
P
au
l
Ba
u
er
Brea
k
off some tests
fr
o
m mdrun tests
commit
|
commitdiff
|
tree
2020-09-15
M
.
Eric Irrga
n
g
R
e
m
ov
e
ou
t
dated workaro
u
nd
.
commit
|
commitdiff
|
tree
2020-09-15
Berk Hess
Only extend
E
w
a
l
d
t
able
w
hen
n
ecessary
commit
|
commitdiff
|
tree
2020-09-15
Erik Lindahl
Enable GMX_GP
U
=
SYCL
compiles
commit
|
commitdiff
|
tree
2020-09-15
Pau
l
Bau
e
r
Fix missing include
f
or MSVC build
commit
|
commitdiff
|
tree
2020-09-15
Al
a
n Gray
P
ass devFlags into createSimu
l
ationWorklo
a
d
replacing
.
.
.
commit
|
commitdiff
|
tree
2020-09-14
M
.
Eri
c
Irr
g
a
n
g
Refine the CMak
e
L
i
sts
.
txt fo
r
MPI gmxapi
test
s
.
commit
|
commitdiff
|
tree
2020-09-13
Berk Hess
Deco
u
p
le
nst
t
couple and nst
p
couple from nstlist
commit
|
commitdiff
|
tree
2020-09-11
Arte
m
Z
h
murov
Define stubs
for GPU data structures
i
n S
Y
C
L
to ma
k
e
.
.
.
commit
|
commitdiff
|
tree
2020-09-10
Roland Schu
l
z
Fix V
i
su
a
l S
t
udio bu
i
ld
commit
|
commitdiff
|
tree
2020-09-10
Roland Sc
h
ulz
Sim
p
i
f
y
C
heckpointData
commit
|
commitdiff
|
tree
2020-09-08
Alan Gray
Bug fix in call to
de
v
iceStreamMa
n
age
r
constructor
commit
|
commitdiff
|
tree
2020-09-08
P
ascal Merz
Make legacy energy el
e
ments use CheckpointD
a
ta
commit
|
commitdiff
|
tree
2020-09-07
Artem Z
h
mu
r
ov
Access
the device
s
tatus directly, r
e
move the
gett
e
r
commit
|
commitdiff
|
tree
2020-09-06
Pascal Merz
Pre
p
are
leg
a
c
y checkpoint
for mo
d
ular simu
l
ator checkpointing
commit
|
commitdiff
|
tree
2020-09-03
Magnus Lundborg
Pri
n
t lambda s
t
ate t
o
log file if using AWH for FEP
.
commit
|
commitdiff
|
tree
2020-09-02
Berk Hess
Enab
l
e
s
p
l
i
tting of listed int
e
r
a
c
tion calculatio
n
commit
|
commitdiff
|
tree
2020-09-02
Gilles G
o
uaillardet
Fix improved SIMD angles()
commit
|
commitdiff
|
tree
2020-08-31
Paul
Baue
r
Merge b
r
an
c
h
'
rele
a
se-
2
0
20' into master
commit
|
commitdiff
|
tree
2020-08-26
Mark Abraham
P
e
rmit
b
uild wi
t
h CUDA 11
.
0
commit
|
commitdiff
|
tree
2020-08-26
Gilles
Gouaillard
e
t
fix check_
a
ssign_interactions_
a
tom()
commit
|
commitdiff
|
tree
2020-08-20
E
rik Lindahl
Ena
b
l
e CI testing o
f
Ope
n
API
/
OpenCL
commit
|
commitdiff
|
tree
2020-08-17
M
ark Ab
r
a
ham
R
e
s
t
ore use of CUDA 11
.
0 in
CI
commit
|
commitdiff
|
tree
2020-08-17
Pau
l
Bauer
Fix clan
g
-format
commit
|
commitdiff
|
tree
2020-08-17
Mark Abraham
Build fewer u
n
necessar
y
SIMD kernels
i
n CI
commit
|
commitdiff
|
tree
2020-08-16
P
a
scal Merz
Modular
simulato
r
: Do
n
't wrap
s
t
d
:
:
function in uni
q
ue_ptr
commit
|
commitdiff
|
tree
2020-08-14
Artem Zhmuro
v
Fix D
e
viceStrea
m
Manag
e
r tes
t
s
commit
|
commitdiff
|
tree
2020-08-12
Jeff Hamm
o
nd
imple
m
ent A
V
X-512 second FMA
d
etection
commit
|
commitdiff
|
tree
2020-08-07
Mark Abraham
Fi
x
release b
u
i
ld warning
commit
|
commitdiff
|
tree
2020-07-31
M
.
Eric Irrgang
Fix some minor typ
e
setting issue
s
.
commit
|
commitdiff
|
tree
next