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Fix mdrun-only build
2020-12-04
Mark Abraha
m
Fi
x
mdrun-only bu
i
l
d
commit
|
commitdiff
|
tree
2020-11-24
Paul Bauer
Merge branch 'or
i
gin/release-
2
021
'
int
o
merge-2021
.
.
.
commit
|
commitdiff
|
tree
2020-11-24
Pa
u
l Bauer
Mer
g
e b
r
a
nch 'origin/re
l
ease-2020'
i
nto merge-2020
.
.
.
commit
|
commitdiff
|
tree
2020-11-24
Erik
L
indahl
Make sure frexp() returns cor
r
e
c
t for argu
m
ent
0
.
0
commit
|
commitdiff
|
tree
2020-11-24
Artem Zhmurov
Impr
o
v
e
handling of CUDA API errors
commit
|
commitdiff
|
tree
2020-11-23
M
.
Eric Irrgang
Lo
o
k for the vari
o
us
p
ossi
b
le names of the gromacs
.
.
.
commit
|
commitdiff
|
tree
2020-11-20
Paul Bauer
Fix mis
s
in
g
copyrig
h
t changes
commit
|
commitdiff
|
tree
2020-11-17
Joe Jordan
Remo
v
e some
e
x
t
r
ane
o
us
c
o
mpiler flags from nblib
commit
|
commitdiff
|
tree
2020-11-13
Gilles Gouaillardet
Detect
A
RM SVE Ve
c
to
r
length if
p
ossib
l
e
commit
|
commitdiff
|
tree
2020-11-13
M
.
Eric
I
rr
g
ang
Pro
v
ide a cat
c
h
-
all target for librar
y
module
s
.
commit
|
commitdiff
|
tree
2020-11-12
Paul
B
au
e
r
F
i
x t
h
rea
d
m
p
i
linking for mdrun
only build
commit
|
commitdiff
|
tree
2020-11-12
Pau
l
Bauer
Res
t
ore correct
dynam
i
cs link
i
ng beh
a
viour
commit
|
commitdiff
|
tree
2020-11-11
Paul
B
auer
Fix
gmx do_ds
s
p CHARM
M
s
u
pp
o
rt
commit
|
commitdiff
|
tree
2020-11-11
P
au
l
Bauer
Fi
x
segmentation fault in
gmx pairdist
commit
|
commitdiff
|
tree
2020-11-10
Ber
k
Hess
Fi
x
dH
d
l and foreign energy clea
r
ing at chec
k
p
o
inting
commit
|
commitdiff
|
tree
2020-11-09
Andrey Alekseenko
A
d
d
S
Y
CL implementation
o
f LeapFrogGpu
commit
|
commitdiff
|
tree
2020-11-09
Joe
J
ordan
Add b
a
c
k
e
nd for nb
l
ib listed forces API
commit
|
commitdiff
|
tree
2020-11-09
Artem Zhmurov
Rem
o
v
e source fil
e
t
h
at
i
s
n
o longer in
u
se
commit
|
commitdiff
|
tree
2020-11-09
Be
r
k Hess
Move implemen
t
ati
o
n to
c
pp f
i
le
commit
|
commitdiff
|
tree
2020-11-09
A
l
an Gray
Use
dynamic
a
lly
allocated u
n
iq
u
e pointers
f
or GPU
h
alo
.
.
.
commit
|
commitdiff
|
tree
2020-11-05
Paul
B
a
uer
Al
l
o
w
p
db2g
m
x
to handl
e
c
yclic mo
l
ecules
commit
|
commitdiff
|
tree
2020-11-05
Paul
Bauer
Allow CU
D
A build
tests to succee
d
without GPU
commit
|
commitdiff
|
tree
2020-11-05
Paul Bauer
Merge branch
'
or
i
g
i
n/
r
elease-20
2
1'
i
nto merge
-
2021
.
.
.
commit
|
commitdiff
|
tree
2020-11-05
Mark Abra
h
am
Stop
showi
n
g wrong REA
D
ME on GitHub fron
t
page
commit
|
commitdiff
|
tree
2020-11-05
Paul Bauer
Limi
t
paralle
l
i
s
m in G
i
th
u
b
CI
commit
|
commitdiff
|
tree
2020-11-05
Berk Hess
Di
s
abl
e
MTS with SD integr
a
tor
commit
|
commitdiff
|
tree
2020-11-05
Mark
A
brah
a
m
Improve i
s
sues with CUDA intera
c
ting with s
t
d flags
commit
|
commitdiff
|
tree
2020-11-03
Ala
n
Gray
Ext
e
nd halo exchange unit
t
e
st to GPU
c
odepath
commit
|
commitdiff
|
tree
2020-11-03
Gilles G
o
u
a
i
lla
r
det
ti
m
i
ng: try to directly retrieve
gmx
_
c
ycles_cal
i
brat
e
.
.
.
commit
|
commitdiff
|
tree
2020-11-03
Artem Zhmurov
Make the m
e
ssage why GPU bond
e
ds are not avai
l
a
ble
.
.
.
commit
|
commitdiff
|
tree
2020-11-03
Paul Baue
r
Add C
l
ang CUDA bui
l
d to CI
commit
|
commitdiff
|
tree
2020-11-02
M
.
Eric Irrga
n
g
Re
m
ove
a
n
u
nnecessary transitive
de
p
e
n
dency
o
f
impor
t
e
d
.
.
.
commit
|
commitdiff
|
tree
2020-10-30
Paul Ba
u
er
A
d
d missin
g
fix for
C
lan
g
CUDA
commit
|
commitdiff
|
tree
2020-10-30
Joe Jordan
Introduce nbl
i
b v
e
rsioning
commit
|
commitdiff
|
tree
2020-10-30
Andrey Alekseenko
Rework h
a
ndling
of PATH-like vari
a
bl
e
s in GMXR
C
.
bash/zsh
commit
|
commitdiff
|
tree
2020-10-29
Pa
u
l
Bauer
F
ix
CUDA code issues
commit
|
commitdiff
|
tree
2020-10-29
Paul Ba
u
er
Default ini
t
ialize
p
ull dat
a
s
t
ructures
commit
|
commitdiff
|
tree
2020-10-28
Be
r
k
Hess
C
o
rrect AWH
init
i
a
l
h
istogr
a
m size
commit
|
commitdiff
|
tree
2020-10-28
G
i
l
l
es
G
ouaillardet
o
p
t
ions: add
t
h
e eft
C
SV
OptionF
i
leType
commit
|
commitdiff
|
tree
2020-10-27
Paul Ba
u
er
Mix minor clang-t
i
dy warning in doubl
e
commit
|
commitdiff
|
tree
2020-10-27
M
.
E
r
ic Irrgang
Us
e
t
h
e correct
CI script for sample_restr
a
i
n
t j
o
bs
.
commit
|
commitdiff
|
tree
2020-10-27
M
.
E
r
ic
Irrgang
Normalize Fin
d
M
PI
h
i
nts
.
commit
|
commitdiff
|
tree
2020-10-27
M
.
Eric Ir
r
gang
Clarify behavior of L
e
gacyMdru
n
Options
.
commit
|
commitdiff
|
tree
2020-10-27
Berk Hess
Refactor MTS pr
e
pro
c
essing and chec
k
ing
commit
|
commitdiff
|
tree
2020-10-26
Rol
a
nd Schulz
Make instal
l
-guide MPI co
n
sis
t
ent
commit
|
commitdiff
|
tree
2020-10-26
A
rtem Zhmurov
Clear co
n
straints RMSD values up
o
n d
o
mains r
e
set
commit
|
commitdiff
|
tree
2020-10-22
M
.
Eric Irrg
a
ng
Use updated CI pipel
i
ne rul
e
s for Python package tests
.
commit
|
commitdiff
|
tree
2020-10-22
A
r
t
e
m
Zhmurov
Fix formatting
o
f
the authors li
s
t
commit
|
commitdiff
|
tree
2020-10-21
Christian B
l
au
E
nsure that gmx covar doe
s
n
ot access indices out of
.
.
.
commit
|
commitdiff
|
tree
2020-10-21
Szilárd Páll
Add missing cycle count
i
ng for G
P
U halo exchange calls
commit
|
commitdiff
|
tree
2020-10-21
Chris
t
ian Blau
Clarify
that
mdtutori
a
ls
are not
provided
b
y the g
r
o
m
acs
.
.
.
commit
|
commitdiff
|
tree
2020-10-20
M
.
E
r
ic
Irrgang
Update
g
mxa
p
i vers
i
o
n
details
.
commit
|
commitdiff
|
tree
2020-10-20
Pa
u
l Bauer
Merge branch 'o
r
igin/release-2020' into merge-release
.
.
.
commit
|
commitdiff
|
tree
2020-10-20
S
z
ilár
d
Páll
Al
l
ow gcc-9 on Power 9
commit
|
commitdiff
|
tree
2020-10-20
Pau
l
Bauer
U
pdate
CI r
u
l
es for release-2021
commit
|
commitdiff
|
tree
2020-10-20
Paul Ba
u
e
r
GROMAC
S
2021 first beta r
e
lea
s
e
commit
|
commitdiff
|
tree
2020-10-20
Paul Ba
u
er
Re
v
ert
"
G
R
O
MACS 2021 firs
t
b
e
ta
r
elease"
commit
|
commitdiff
|
tree
2020-10-20
P
a
u
l
Ba
u
er
GROMACS 2021 first beta release
commit
|
commitdiff
|
tree
2020-10-19
Pau
l
Bauer
Add release h
i
g
hlights
commit
|
commitdiff
|
tree
2020-10-19
Paul B
a
uer
Re
v
er
t
"Add
m
u
parser and CMak
e
h
a
n
dling"
commit
|
commitdiff
|
tree
2020-10-19
Erik Lindahl
N
e
w Twitter-base
d
qu
o
te
commit
|
commitdiff
|
tree
2020-10-19
A
lan Gray
Ha
l
o e
x
c
h
ange unit test
f
or
p
re-existing CPU cod
e
pa
t
h
commit
|
commitdiff
|
tree
2020-10-16
Magnus Lundbo
r
g
Wh
e
n loading
A
WH user data do not co
n
volve t
h
e bias
.
.
.
commit
|
commitdiff
|
tree
2020-10-16
Ma
r
k Abraham
F
ixes
f
or clang 11
commit
|
commitdiff
|
tree
2020-10-15
Andrey Al
e
ks
e
enko
I
ncrease
t
olera
n
ces
fo
r
NBlibTest
.
SpcM
e
tha
n
olFor
c
esA
r
eC
o
rrec
.
.
.
commit
|
commitdiff
|
tree
2020-10-14
Mark Abraham
Fix bonded tes
t
s
commit
|
commitdiff
|
tree
2020-10-14
Andrey Alekseenko
R
e
vert "CUDA ni
g
h
t
l
y fail: Di
r
t
y
h
a
c
k"
commit
|
commitdiff
|
tree
2020-10-13
Paul
B
a
uer
Fix missing co
p
yright and
relea
s
e notes
commit
|
commitdiff
|
tree
2020-10-13
Jo
e
J
ord
a
n
Fix segfault in
pull read
i
ng
commit
|
commitdiff
|
tree
2020-10-09
Andrey Alekseenko
a
pi/
n
blib/test
s
/integrato
r
.
cpp: Minor changes
suggested by
Paul Bauer
.
commit
|
commitdiff
|
tree
2020-10-09
Artem Zhmurov
Cool quote
picking can fr
e
eze when hardware random
.
.
.
commit
|
commitdiff
|
tree
2020-10-09
Ch
r
istian
Blau
Remove
d
ysfun
c
tional
QMMM int
e
rfac
e
pt5
commit
|
commitdiff
|
tree
2020-10-09
Paul B
a
u
e
r
Remove under the hood
e
d
i
t
ing of pdb fi
l
es
commit
|
commitdiff
|
tree
2020-10-07
Paul Bauer
Fix download l
o
cation fo
r
regressiontests
commit
|
commitdiff
|
tree
2020-10-07
Andrey
Alekseenko
m
d
l
i
b
/tests/lea
p
frog: Make GPU te
s
ts mo
r
e platform
.
.
.
commit
|
commitdiff
|
tree
2020-10-07
Pa
u
l Bauer
Fix S
Y
CL compilati
o
n
commit
|
commitdiff
|
tree
2020-10-07
Paul Bau
e
r
Merge br
a
nch
'origi
n
/releas
e
-2020'
into merge-release
.
.
.
commit
|
commitdiff
|
tree
2020-10-06
Paul Bau
e
r
P
r
e
pare
for
G
ROMACS
2
020
.
5
commit
|
commitdiff
|
tree
2020-10-05
M
.
E
ric Irrgang
Don
'
t override use
r
provid
e
d CMAKE_OSX_DEPLOY
M
ENT_TA
R
GET
.
commit
|
commitdiff
|
tree
2020-10-05
Pascal Merz
Fix For
c
eBuffers
c
ompiler warning
commit
|
commitdiff
|
tree
2020-10-02
Ma
r
k Abra
h
am
Cleaned
u
p CUDA
compilation
commit
|
commitdiff
|
tree
2020-10-02
Pau
l
Ba
u
er
Work-arou
n
d
for RDRAND re
t
urning -1 on Ryzen
commit
|
commitdiff
|
tree
2020-10-02
M
.
Eric Irrgang
Let gmx
a
pi installat
i
on r
e
cord th
e
GROMACS l
i
b
r
a
ry
.
.
.
commit
|
commitdiff
|
tree
2020-10-02
Paul Bauer
Remov
e
a
nonymous n
a
m
e
spa
c
e in ARM SVE header
commit
|
commitdiff
|
tree
2020-10-02
Mark Abr
a
ham
Update G
o
ogleT
e
s
t to v1
.
8
.
1
commit
|
commitdiff
|
tree
2020-10-01
P
a
u
l Bau
e
r
Fix post
m
erge accep
t
ance pipeline f
o
r release-2020
commit
|
commitdiff
|
tree
2020-10-01
Ber
k
Hess
Move computeSlowF
o
rces into stepWork
commit
|
commitdiff
|
tree
2020-09-30
Paul
Bauer
Revert "Add new GR
O
MACS l
o
go and use
it in the
manual
.
"
commit
|
commitdiff
|
tree
2020-09-30
Pa
s
cal Merz
Fix
b
ug resetting mdato
m
s masses to lambda=0 s
t
ate
commit
|
commitdiff
|
tree
2020-09-30
P
a
s
c
a
l
M
erz
Fix #
3
694
commit
|
commitdiff
|
tree
2020-09-30
Artem Z
h
murov
Re
s
tore destructor fo
r
G
p
u
T
e
st and gmx_
h
w_info_t
commit
|
commitdiff
|
tree
2020-09-29
A
rtem Zhm
u
ro
v
Don't
u
se fah_f
s
yn
c
commit
|
commitdiff
|
tree
2020-09-29
A
rtem Zhmurov
Remove
two-s
t
a
ge initializa
t
ion in DeviceS
t
ream
commit
|
commitdiff
|
tree
2020-09-29
Alan Gray
Redevel
o
pment of GPU F
o
r
ce Reduction
/
Bu
f
f
e
r
Ops
commit
|
commitdiff
|
tree
2020-09-28
P
a
u
l
Bauer
Change dow
n
load for re
g
r
e
s
s
i
o
ntes
t
a
way
f
rom gerrit
commit
|
commitdiff
|
tree
2020-09-28
Giovanni Bussi
Fixed in
c
orrect e
n
um
commit
|
commitdiff
|
tree
2020-09-28
Artem
Z
h
m
u
rov
a
d
d d
e
tection of
C
PX
5300 w/
2FMAs
commit
|
commitdiff
|
tree
2020-09-25
P
aul Bauer
F
i
x b
a
d logic in regressiontest branch selectio
n
commit
|
commitdiff
|
tree
2020-09-24
Paul Ba
u
e
r
Allow dep
l
oy
m
ent of nightly webpag
e
to server
commit
|
commitdiff
|
tree
2020-09-23
Alan Gray
Add regres
s
ion test
s
for gpucom
m
paths
commit
|
commitdiff
|
tree
next