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Remove an unnecessary transitive dependency of imported CMake target.
2020-11-02
M
.
Eric
I
rrgang
Remove an unn
e
cessar
y
t
r
a
nsitive dependen
c
y
of imported
.
.
.
commit
|
commitdiff
|
tree
2020-10-30
Paul Bauer
Add missing fix
for Clang CUDA
commit
|
commitdiff
|
tree
2020-10-30
Joe Jordan
In
t
rodu
c
e
nbl
i
b versioning
commit
|
commitdiff
|
tree
2020-10-30
Andrey A
l
ekseenko
Rew
o
rk h
a
nd
l
ing o
f
P
A
TH-like variable
s
i
n
G
MXRC
.
bas
h
/zsh
commit
|
commitdiff
|
tree
2020-10-29
Paul Bauer
Fix
C
U
DA code issues
commit
|
commitdiff
|
tree
2020-10-29
Paul B
a
uer
Default i
n
itialize pull
d
a
tastructures
commit
|
commitdiff
|
tree
2020-10-28
B
erk
H
ess
Correct AWH i
n
itial histogram size
commit
|
commitdiff
|
tree
2020-10-28
Gill
e
s Gouailla
r
det
o
ptions: add the
eftC
S
V OptionFileTyp
e
commit
|
commitdiff
|
tree
2020-10-27
Paul Ba
u
er
Mi
x
min
o
r
clang-tidy warning in double
commit
|
commitdiff
|
tree
2020-10-27
M
.
Eric Irrg
a
ng
U
s
e the correct CI scr
i
p
t for sample_restraint
j
obs
.
commit
|
commitdiff
|
tree
2020-10-27
M
.
Eric I
r
rgang
Normalize
Fi
n
dMPI hints
.
commit
|
commitdiff
|
tree
2020-10-27
M
.
Er
i
c Irr
g
ang
Clarify behavior
o
f
L
e
gacyMdr
u
nOptions
.
commit
|
commitdiff
|
tree
2020-10-26
Ro
l
and Schulz
Make
instal
l
-guide MPI consistent
commit
|
commitdiff
|
tree
2020-10-26
Artem Zhmurov
Clear constra
i
n
ts R
M
SD values upon d
o
mains reset
commit
|
commitdiff
|
tree
2020-10-22
M
.
Eric
Irrgang
Use u
p
dated CI p
i
peline
rules for Python
package tests
.
commit
|
commitdiff
|
tree
2020-10-22
A
r
t
em Zhmu
r
ov
Fix forma
t
ting of t
h
e
authors l
i
st
commit
|
commitdiff
|
tree
2020-10-21
Szilár
d
Páll
Add missing cycle co
u
nt
i
n
g
for GPU halo e
x
change cal
l
s
commit
|
commitdiff
|
tree
2020-10-20
M
.
Eric Irrgang
Update gmxapi version
d
etail
s
.
commit
|
commitdiff
|
tree
2020-10-20
Pa
u
l Bauer
Merge br
a
nch
'
o
r
igin/r
e
l
e
ase-202
0
' in
t
o merge-
r
elease
.
.
.
commit
|
commitdiff
|
tree
2020-10-20
Szilárd Páll
Allo
w
gcc-9 on
P
ower 9
commit
|
commitdiff
|
tree
2020-10-20
Paul
Bauer
Update
CI rule
s
for release-2
0
21
commit
|
commitdiff
|
tree
2020-10-20
P
a
ul Ba
u
e
r
GROMAC
S
2021 first beta release
commit
|
commitdiff
|
tree
2020-10-20
P
a
ul B
a
u
e
r
Revert "GROMA
C
S 2021 fi
r
st beta
r
ele
a
se"
commit
|
commitdiff
|
tree
2020-10-20
Paul Bauer
G
ROMACS 2021 fi
r
st beta rel
e
ase
commit
|
commitdiff
|
tree
2020-10-19
Paul Bauer
Add rel
e
ase highli
g
hts
commit
|
commitdiff
|
tree
2020-10-19
Pa
u
l
B
a
uer
Revert "Add
m
uparser
and CM
a
ke handling"
commit
|
commitdiff
|
tree
2020-10-19
E
rik Lin
d
a
h
l
New
Twitter-based
quote
commit
|
commitdiff
|
tree
2020-10-19
Alan Gray
Halo exc
h
an
g
e unit t
e
st for pr
e
-
e
xisting CPU code
p
ath
commit
|
commitdiff
|
tree
2020-10-16
Magnus Lundborg
When loa
d
ing AWH
u
ser data do not
con
v
olv
e
the bias
.
.
.
commit
|
commitdiff
|
tree
2020-10-16
Mark Abraham
Fixe
s
for
c
lang 11
commit
|
commitdiff
|
tree
2020-10-15
And
r
e
y
A
l
ekseenko
Incre
a
se tolerances fo
r
NBlibT
e
st
.
SpcMethanolForce
s
AreCorrec
.
.
.
commit
|
commitdiff
|
tree
2020-10-14
Mark Abra
h
am
Fix bonded test
s
commit
|
commitdiff
|
tree
2020-10-14
Andre
y
A
l
e
kseenko
Revert "CUDA nightly fail: Dirty hack"
commit
|
commitdiff
|
tree
2020-10-13
Paul Bauer
F
i
x missi
n
g c
o
pyright and release
notes
commit
|
commitdiff
|
tree
2020-10-13
J
o
e
J
ordan
Fix
s
egfaul
t
i
n
pu
l
l rea
d
ing
commit
|
commitdiff
|
tree
2020-10-09
Andrey Alekseenko
api/nblib/test
s
/integrator
.
cpp:
M
inor c
h
anges
commit
|
commitdiff
|
tree
2020-10-09
Artem Zhmurov
Cool quote pi
c
king can freez
e
when hardware rando
m
.
.
.
commit
|
commitdiff
|
tree
2020-10-09
Christian Bla
u
Remov
e
dysfuncti
o
nal QMMM interface pt5
commit
|
commitdiff
|
tree
2020-10-09
Paul Bauer
Remov
e
under the hood
e
d
i
ting
o
f pd
b
files
commit
|
commitdiff
|
tree
2020-10-07
Paul Bau
e
r
Fix d
o
wnload
l
ocatio
n
for
reg
r
essionte
s
ts
commit
|
commitdiff
|
tree
2020-10-07
A
n
drey A
l
eks
e
e
n
k
o
mdlib/t
e
sts/leapf
r
og: Make GPU tests more plat
f
orm
.
.
.
commit
|
commitdiff
|
tree
2020-10-07
Paul Bau
e
r
Fix SYCL compilation
commit
|
commitdiff
|
tree
2020-10-07
Paul Bauer
Merge bra
n
ch 'or
i
g
in/r
e
l
e
ase-2020' into mer
g
e
-
release
.
.
.
commit
|
commitdiff
|
tree
2020-10-06
Paul Baue
r
Prepare f
o
r
GROMACS 20
2
0
.
5
commit
|
commitdiff
|
tree
2020-10-05
M
.
Eric Irrga
n
g
Don't ov
e
rr
i
de user provided C
M
A
KE
_
OSX_DEPLOYMENT_TARGET
.
commit
|
commitdiff
|
tree
2020-10-05
Pascal Mer
z
Fix
ForceBuf
f
ers compile
r
warn
i
ng
commit
|
commitdiff
|
tree
2020-10-02
Mark Abraham
Cleaned up CUD
A
comp
i
lation
commit
|
commitdiff
|
tree
2020-10-02
Paul Ba
u
er
Work-around for
R
DRAND returning -1 on Ryzen
commit
|
commitdiff
|
tree
2020-10-02
M
.
Eric Irr
g
ang
L
et
g
mxapi installa
t
io
n
record the GROMACS librar
y
.
.
.
commit
|
commitdiff
|
tree
2020-10-02
Paul Bau
e
r
R
em
o
ve anonymo
u
s n
a
mespace in AR
M
SVE
header
commit
|
commitdiff
|
tree
2020-10-02
Mark Abraham
Upda
t
e Goog
l
eT
e
s
t
to v1
.
8
.
1
commit
|
commitdiff
|
tree
2020-10-01
P
a
u
l
Bauer
Fi
x
po
s
t merg
e
a
cceptance pipeline
f
or release-2020
commit
|
commitdiff
|
tree
2020-10-01
Berk Hess
Move com
p
uteSlowForces
i
nto
s
tepWork
commit
|
commitdiff
|
tree
2020-09-30
Paul
B
auer
Rever
t
"Add new GROMA
C
S logo and use it i
n
the manual
.
"
commit
|
commitdiff
|
tree
2020-09-30
Pascal
Merz
Fix bug resetting md
a
t
oms masses to lambd
a
=
0
s
t
ate
commit
|
commitdiff
|
tree
2020-09-30
Pascal Merz
Fix
#
3694
commit
|
commitdiff
|
tree
2020-09-30
A
r
tem
Z
hmurov
Resto
r
e
destructor
f
or Gpu
T
est a
n
d gmx_hw_i
n
fo_t
commit
|
commitdiff
|
tree
2020-09-29
Artem Z
h
m
u
r
o
v
D
o
n't
use
fah_f
s
ync
commit
|
commitdiff
|
tree
2020-09-29
A
rtem Zhmurov
Remov
e
two-stage initiali
z
ation in DeviceStream
commit
|
commitdiff
|
tree
2020-09-29
A
l
an G
r
ay
Red
e
velopment of GPU Forc
e
Reduction
/
Buffer Op
s
commit
|
commitdiff
|
tree
2020-09-28
Pau
l
Ba
u
er
Chan
g
e d
o
wnload for reg
r
essiontest away from ge
r
rit
commit
|
commitdiff
|
tree
2020-09-28
G
io
v
a
n
ni
Bus
s
i
Fixed in
c
orrect e
n
u
m
commit
|
commitdiff
|
tree
2020-09-28
Artem Zhmurov
add detec
t
ion of CPX 5300 w
/
2FMAs
commit
|
commitdiff
|
tree
2020-09-25
Paul
B
auer
F
ix bad l
o
gi
c
in
regressiontest
b
ra
n
ch selection
commit
|
commitdiff
|
tree
2020-09-24
Paul Ba
u
er
Allow de
p
loyment of nig
h
tly web
p
age to server
commit
|
commitdiff
|
tree
2020-09-23
Alan Gray
Add r
e
gression
t
ests for
g
pucomm paths
commit
|
commitdiff
|
tree
2020-09-22
Christi
a
n Bl
a
u
Nelder-Mead
dow
n
hill
s
impl
e
x optimisati
o
n
commit
|
commitdiff
|
tree
2020-09-21
Pascal Mer
z
Ch
e
ck
p
oint
d
a
ta DD fo
l
lowup
commit
|
commitdiff
|
tree
2020-09-21
Gille
s
Go
u
aillardet
simd/i
m
pl_no
n
e: add
mis
s
i
n
g
macros
commit
|
commitdiff
|
tree
2020-09-21
Magnus Lun
d
borg
AW
H
avoid c
o
nstructors o
n
l
y
differing in paramete
r
.
.
.
commit
|
commitdiff
|
tree
2020-09-21
Arte
m
Z
hmurov
Do not run Pinne
d
MemoryC
h
e
ckerTest wh
e
n
t
here a
r
e no
.
.
.
commit
|
commitdiff
|
tree
2020-09-20
Andrey Ale
k
seenko
Add N
V
IDIA GPU compatibility chec
k
, follow
i
ng issu
e
.
.
.
commit
|
commitdiff
|
tree
2020-09-20
A
rtem Zhmurov
Set active dev
i
ce
w
hen the device strea
m
m
a
nager is
.
.
.
commit
|
commitdiff
|
tree
2020-09-20
A
rte
m
Zhmurov
Allow
using ol
d
e
nvironment var
i
ables, but pri
n
t depre
c
atio
n
.
.
.
commit
|
commitdiff
|
tree
2020-09-18
Be
r
k Hess
Remove cutoff_sche
m
e from
t
_forcere
c
a
n
d i
n
teraction_const_t
commit
|
commitdiff
|
tree
2020-09-17
Artem Z
h
mu
r
ov
Re
m
ove
t
he CP
U
hardwar
e
contex
t
from the general list
.
.
.
commit
|
commitdiff
|
tree
2020-09-16
Mark Abraham
A
c
tivate AMD Open
C
L build in releas
e
matrix
commit
|
commitdiff
|
tree
2020-09-16
Pau
l
B
auer
Bre
a
k off
s
ome tests
f
rom
mdru
n
tests
commit
|
commitdiff
|
tree
2020-09-16
Chr
i
sti
a
n Blau
E
x
te
n
d user do
c
s on affin
e
transformations
for densit
i
es
commit
|
commitdiff
|
tree
2020-09-16
Pasca
l
Merz
I
mplemen
t
modular checkpointing
commit
|
commitdiff
|
tree
2020-09-15
Artem Zhmuro
v
Use
c
ommon devi
c
e
c
on
t
ext header for
Op
e
nC
L
commit
|
commitdiff
|
tree
2020-09-15
Paul Bauer
Break off some tests f
r
om mdrun t
e
sts
commit
|
commitdiff
|
tree
2020-09-15
M
.
Eric Irrg
a
ng
Remove
o
utdated wor
k
around
.
commit
|
commitdiff
|
tree
2020-09-15
Berk Hess
Only e
x
tend
E
w
a
ld tabl
e
wh
e
n necess
a
ry
commit
|
commitdiff
|
tree
2020-09-15
Erik Lindahl
Enabl
e
GMX_GPU=SYCL c
o
m
p
iles
commit
|
commitdiff
|
tree
2020-09-15
Paul B
a
uer
Fix missing include for MSVC b
u
i
ld
commit
|
commitdiff
|
tree
2020-09-15
Alan Gray
P
ass devFlags i
n
t
o
createSi
m
ul
a
tion
W
orkload replacing
.
.
.
commit
|
commitdiff
|
tree
2020-09-14
M
.
Eric Irrgan
g
Refine the CMake
L
ists
.
t
xt
f
or M
P
I g
m
x
api tests
.
commit
|
commitdiff
|
tree
2020-09-13
Berk Hess
D
e
coup
l
e
n
stt
c
oupl
e
and nstpc
o
up
l
e fro
m
nstl
i
st
commit
|
commitdiff
|
tree
2020-09-11
Artem Zhmurov
Define stubs for GPU data
s
tructures
i
n SY
C
L
to make
.
.
.
commit
|
commitdiff
|
tree
2020-09-10
Roland Schulz
Fix
V
i
sual Stud
i
o
b
uild
commit
|
commitdiff
|
tree
2020-09-10
R
oland Schulz
Simpify Che
c
kpointData
commit
|
commitdiff
|
tree
2020-09-08
Alan G
r
ay
B
u
g
f
ix in call
t
o d
e
viceStreamManager con
s
tructor
commit
|
commitdiff
|
tree
2020-09-08
Pascal Merz
M
a
ke le
g
acy ene
r
gy el
e
m
e
nts use CheckpointData
commit
|
commitdiff
|
tree
2020-09-07
Artem Z
h
mu
r
ov
A
ccess the device status directly
,
remove t
h
e g
e
tter
commit
|
commitdiff
|
tree
2020-09-06
Pascal
Merz
Prepare l
e
gacy checkpoi
n
t
for modu
l
ar simu
l
ator checkpoin
t
ing
commit
|
commitdiff
|
tree
2020-09-03
Magnus
L
un
d
borg
Print lamb
d
a
s
tate to log file if using
A
W
H for FEP
.
commit
|
commitdiff
|
tree
2020-09-02
B
erk He
s
s
Enable
spli
t
ting of
l
isted
i
nteractio
n
cal
c
u
latio
n
commit
|
commitdiff
|
tree
2020-09-02
Gilles
Gou
a
i
l
la
r
det
Fix
i
mproved
S
IMD angles()
commit
|
commitdiff
|
tree
2020-08-31
Pa
u
l
B
auer
Merge br
a
nch 'release-2020' into mas
t
e
r
commit
|
commitdiff
|
tree
next