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Make sure frexp() returns correct for argument 0.0
2020-11-24
Erik Lindahl
Make sure frex
p
() returns
c
orrec
t
for
a
r
g
ument 0
.
0
commit
|
commitdiff
|
tree
2020-11-24
Artem Zhmurov
Improve h
a
ndling of CUD
A
API er
r
ors
commit
|
commitdiff
|
tree
2020-11-23
M
.
Eri
c
I
r
r
gang
Look for the various possib
l
e names of the gromacs
.
.
.
commit
|
commitdiff
|
tree
2020-11-17
Joe Jordan
Re
m
ove some e
x
tran
e
ous compiler flags
fro
m
nbli
b
commit
|
commitdiff
|
tree
2020-11-13
Gilles
Gouaillard
e
t
Detect ARM
S
VE Vector length if
p
ossible
commit
|
commitdiff
|
tree
2020-11-12
Paul Bauer
Fix thread m
p
i linking for mdrun on
l
y b
u
il
d
commit
|
commitdiff
|
tree
2020-11-12
Paul Bauer
Restore corr
e
c
t
dynamic
s
linking b
e
haviour
commit
|
commitdiff
|
tree
2020-11-09
Andrey Alekseenko
Add SYCL
impl
e
m
entation
o
f
L
e
a
p
F
rogGpu
commit
|
commitdiff
|
tree
2020-11-09
Joe
Jordan
Ad
d
backe
n
d for nblib listed
f
orce
s
API
commit
|
commitdiff
|
tree
2020-11-09
Art
e
m Z
h
murov
R
emove
s
ourc
e
file t
h
at is no longer
i
n
u
se
commit
|
commitdiff
|
tree
2020-11-09
Berk Hess
M
ove implem
e
ntation to cpp file
commit
|
commitdiff
|
tree
2020-11-09
A
lan Gra
y
Use
dyn
a
mically allocated unique po
i
nters for G
P
U hal
o
.
.
.
commit
|
commitdiff
|
tree
2020-11-05
Paul Bauer
Allo
w
pdb2g
m
x
to handle cycl
i
c
m
ole
c
ules
commit
|
commitdiff
|
tree
2020-11-05
Paul Bauer
A
l
low CUD
A
build t
e
st
s
to s
u
cceed without GPU
commit
|
commitdiff
|
tree
2020-11-05
Ma
r
k Abra
h
am
Stop showing wrong
R
EADME on GitH
u
b f
r
ont pag
e
commit
|
commitdiff
|
tree
2020-11-05
Paul Bauer
Limit
parallelism in
Github CI
commit
|
commitdiff
|
tree
2020-11-05
Ber
k
Hes
s
Disable
MTS w
i
th SD integ
r
ato
r
commit
|
commitdiff
|
tree
2020-11-05
Ma
r
k Abraham
I
m
prove
i
ssues wit
h
CUDA interacting
with std flags
commit
|
commitdiff
|
tree
2020-11-03
Alan
Gray
E
xtend
h
al
o
ex
c
hang
e
unit test to GPU codepath
commit
|
commitdiff
|
tree
2020-11-03
G
i
lles G
o
u
a
i
llardet
timing: try to directly retri
e
ve gmx_c
y
cle
s
_ca
l
ibrate
.
.
.
commit
|
commitdiff
|
tree
2020-11-03
Artem Zhmurov
Ma
k
e th
e
message why GPU bondeds are not available
.
.
.
commit
|
commitdiff
|
tree
2020-11-03
Paul Bauer
Ad
d
Clang
C
UDA build to CI
commit
|
commitdiff
|
tree
2020-11-02
M
.
Er
i
c Irrgang
Rem
o
ve an unne
c
essary transitive dependency
o
f impo
r
t
e
d
.
.
.
commit
|
commitdiff
|
tree
2020-10-30
Paul
B
auer
Add missing fix for
C
l
ang
C
UDA
commit
|
commitdiff
|
tree
2020-10-30
Jo
e
Jord
a
n
Introduce
n
blib
v
ersioning
commit
|
commitdiff
|
tree
2020-10-30
An
d
rey Alekseenko
Rework handlin
g
of
P
ATH-like variables i
n
GMXRC
.
ba
s
h/zsh
commit
|
commitdiff
|
tree
2020-10-29
Paul Bauer
Fix CUDA code
issues
commit
|
commitdiff
|
tree
2020-10-29
P
au
l
Bauer
D
e
fault initi
a
l
ize p
u
ll datastructur
e
s
commit
|
commitdiff
|
tree
2020-10-28
B
e
rk Hess
Corr
e
ct
AWH initial
h
i
stogram size
commit
|
commitdiff
|
tree
2020-10-28
G
illes Gouaillardet
opt
i
ons: a
d
d
t
he eftCSV OptionF
i
leType
commit
|
commitdiff
|
tree
2020-10-27
Pa
u
l Bauer
Mix minor clang
-
ti
d
y warning in d
o
u
b
le
commit
|
commitdiff
|
tree
2020-10-27
M
.
Eri
c
I
rrgan
g
Use the correc
t
CI script for sample_restraint jo
b
s
.
commit
|
commitdiff
|
tree
2020-10-27
M
.
E
ric Irrg
a
ng
Norma
l
ize FindMP
I
hints
.
commit
|
commitdiff
|
tree
2020-10-27
M
.
Eric Irrgang
Clarify be
h
avio
r
of Legac
y
MdrunOptions
.
commit
|
commitdiff
|
tree
2020-10-26
R
olan
d
Schul
z
M
ake install-guide MPI consistent
commit
|
commitdiff
|
tree
2020-10-26
A
r
t
e
m Zh
m
urov
Clear constraints
R
M
S
D values upon
d
o
m
ains re
s
et
commit
|
commitdiff
|
tree
2020-10-22
M
.
Eri
c
Irrgang
Use updated CI p
i
peline ru
l
es for Python p
a
ck
a
ge tests
.
commit
|
commitdiff
|
tree
2020-10-22
Arte
m
Zhmurov
Fix formatting of
the au
t
hors
list
commit
|
commitdiff
|
tree
2020-10-21
Sz
i
lárd Páll
Add mis
s
ing cycle counting fo
r
GP
U
halo ex
c
hange
calls
commit
|
commitdiff
|
tree
2020-10-20
M
.
Eric Irrg
a
ng
Update
gmxa
p
i version detai
l
s
.
commit
|
commitdiff
|
tree
2020-10-20
P
aul Baue
r
Merg
e
branch
'
o
r
igi
n
/release-2020' into merge
-
release
.
.
.
commit
|
commitdiff
|
tree
2020-10-20
Szilárd Páll
Al
l
ow gcc-9 on P
o
we
r
9
commit
|
commitdiff
|
tree
2020-10-20
Paul Bauer
Update
CI rule
s
for release-2021
commit
|
commitdiff
|
tree
2020-10-20
Paul
B
auer
GROMACS
2
0
21 fi
r
st beta
r
el
e
a
se
commit
|
commitdiff
|
tree
2020-10-20
Paul Bauer
R
e
ve
r
t "GROMACS 2021 first b
e
ta release"
commit
|
commitdiff
|
tree
2020-10-20
Paul Bauer
GROMA
C
S 2021 first beta rel
e
ase
commit
|
commitdiff
|
tree
2020-10-19
Paul Bauer
A
d
d release highlight
s
commit
|
commitdiff
|
tree
2020-10-19
Paul B
a
ue
r
Re
v
e
r
t "A
d
d muparser an
d
CMake ha
n
dling
"
commit
|
commitdiff
|
tree
2020-10-19
E
rik Lindahl
New
Tw
i
tter
-
bas
e
d quote
commit
|
commitdiff
|
tree
2020-10-19
A
lan Gra
y
Halo
exchange unit
t
es
t
for pr
e
-existing CP
U
c
odepath
commit
|
commitdiff
|
tree
2020-10-16
M
a
gnus
L
undborg
W
h
e
n
lo
a
d
i
ng
AW
H
user data do not co
n
volve
th
e
bias
.
.
.
commit
|
commitdiff
|
tree
2020-10-16
M
ark Abraham
Fi
x
es for clang 11
commit
|
commitdiff
|
tree
2020-10-15
Andrey Al
e
kseenk
o
Incr
e
ase tolera
n
c
es for N
B
libTest
.
SpcM
e
thanolF
o
rce
s
AreCorrec
.
.
.
commit
|
commitdiff
|
tree
2020-10-14
Ma
r
k Abraham
Fix bo
n
ded tes
t
s
commit
|
commitdiff
|
tree
2020-10-14
Andrey Alekseenko
Revert "CUDA
nightly fai
l
: Dirty hack"
commit
|
commitdiff
|
tree
2020-10-13
Paul Bau
e
r
Fix missi
n
g cop
y
right and
r
elease note
s
commit
|
commitdiff
|
tree
2020-10-13
Joe Jo
r
dan
Fix seg
f
ault in pull reading
commit
|
commitdiff
|
tree
2020-10-09
Andrey Alekseen
k
o
api/nblib/tests/integrator
.
cp
p
: Mi
n
or changes
suggested by
Paul Bauer
.
commit
|
commitdiff
|
tree
2020-10-09
Artem Zhmurov
C
o
ol quote pi
c
king can freeze wh
e
n ha
r
dwar
e
random
.
.
.
commit
|
commitdiff
|
tree
2020-10-09
C
h
rist
i
a
n Blau
Remove dysfunctio
n
a
l
QMMM interface
pt5
commit
|
commitdiff
|
tree
2020-10-09
Paul
Bauer
Remove und
e
r
the hood
e
d
iting of p
d
b
file
s
commit
|
commitdiff
|
tree
2020-10-07
Paul Bauer
Fix down
l
oad location for regressi
o
ntests
commit
|
commitdiff
|
tree
2020-10-07
A
n
drey
Alekseenko
md
l
ib/tes
t
s
/
leapfrog: Ma
k
e
G
P
U
t
e
s
ts more platform
.
.
.
commit
|
commitdiff
|
tree
2020-10-07
P
a
ul Bauer
Fix S
Y
CL c
o
mpilation
commit
|
commitdiff
|
tree
2020-10-07
Paul Bauer
Merge branch 'orig
i
n/release
-
202
0
' into
m
erge-release
.
.
.
commit
|
commitdiff
|
tree
2020-10-06
Paul Ba
u
er
P
r
epare for GROMACS 2020
.
5
commit
|
commitdiff
|
tree
2020-10-05
M
.
Eric Irrgang
Don't over
r
ide user p
r
o
v
ided CMAKE_OS
X
_D
E
P
LOYMENT_T
A
RG
E
T
.
commit
|
commitdiff
|
tree
2020-10-05
Pascal Merz
Fix
F
orceBuffers comp
i
l
e
r warn
i
n
g
commit
|
commitdiff
|
tree
2020-10-02
Mark Abraham
Cleaned up CUDA compilatio
n
commit
|
commitdiff
|
tree
2020-10-02
P
a
ul
B
auer
Work-around for RDRAND retu
r
ning -1 on R
y
z
en
commit
|
commitdiff
|
tree
2020-10-02
M
.
Eric Irrgang
Let gm
x
api
i
nstallatio
n
re
c
ord the GROMACS
l
i
brar
y
.
.
.
commit
|
commitdiff
|
tree
2020-10-02
P
a
u
l
Bauer
Rem
o
ve ano
n
ymous namespace in
ARM
S
VE header
commit
|
commitdiff
|
tree
2020-10-02
Mark Abraham
Up
d
a
t
e G
o
ogleTes
t
to v
1
.
8
.
1
commit
|
commitdiff
|
tree
2020-10-01
Paul Bauer
Fix post m
e
rge acceptan
c
e pipeli
n
e for
r
e
l
ease-
2
02
0
commit
|
commitdiff
|
tree
2020-10-01
B
er
k
Hess
Move computeSlowForce
s
in
t
o step
W
o
r
k
commit
|
commitdiff
|
tree
2020-09-30
Paul Bauer
R
e
vert
"
Add
new GR
O
MAC
S
logo
and
use it in
the manual
.
"
commit
|
commitdiff
|
tree
2020-09-30
Pascal Merz
Fi
x
bug
r
esett
i
ng mdato
m
s mas
s
es to lambda=0 sta
t
e
commit
|
commitdiff
|
tree
2020-09-30
Pascal M
e
rz
Fix #3694
commit
|
commitdiff
|
tree
2020-09-30
Artem Zhmurov
Restore destruc
t
o
r
for GpuTes
t
and gm
x
_hw_info_t
commit
|
commitdiff
|
tree
2020-09-29
Ar
t
e
m
Z
h
m
ur
o
v
Don't use fah_f
s
ync
commit
|
commitdiff
|
tree
2020-09-29
Artem
Zhmurov
Remove two-stag
e
i
n
it
i
alization in
Dev
i
ceSt
r
eam
commit
|
commitdiff
|
tree
2020-09-29
Alan Gray
Redevelopment of GPU
F
or
c
e Reduction/Buffer Ops
commit
|
commitdiff
|
tree
2020-09-28
Paul Bauer
Change download for regr
e
ssion
t
est away from
gerrit
commit
|
commitdiff
|
tree
2020-09-28
Giovanni Bussi
Fixed inc
o
rrect
enu
m
commit
|
commitdiff
|
tree
2020-09-28
Artem Zhmurov
add detection of C
P
X 5300 w/ 2FMAs
commit
|
commitdiff
|
tree
2020-09-25
Paul Ba
u
er
Fix bad
logic i
n
regressiontest br
a
nch
s
election
commit
|
commitdiff
|
tree
2020-09-24
Pa
u
l
Bauer
Allow de
p
lo
y
men
t
of nightly webpage to ser
v
er
commit
|
commitdiff
|
tree
2020-09-23
Alan
Gray
Add regress
i
on
t
ests for gpuco
m
m
pat
h
s
commit
|
commitdiff
|
tree
2020-09-22
Christian Blau
Nelder
-
Mead downhill simpl
e
x optimisation
commit
|
commitdiff
|
tree
2020-09-21
Pascal Merz
C
h
eckpointdata DD followup
commit
|
commitdiff
|
tree
2020-09-21
G
illes Gouaillardet
simd/im
p
l_none: a
d
d missing macros
commit
|
commitdiff
|
tree
2020-09-21
Magnus Lundborg
AWH avoid con
s
t
r
uc
t
ors
o
nly differing in
parameter
.
.
.
commit
|
commitdiff
|
tree
2020-09-21
A
r
t
em Z
h
m
urov
Do no
t
r
un PinnedMe
m
oryCheckerTest
when there are no
.
.
.
commit
|
commitdiff
|
tree
2020-09-20
Andrey Al
e
kseenko
A
d
d N
V
IDIA
G
PU
c
ompatibility check, following issue
.
.
.
commit
|
commitdiff
|
tree
2020-09-20
A
r
tem Zhmuro
v
S
e
t active d
e
v
i
ce
w
hen the de
v
ice stream mana
g
er
i
s
.
.
.
commit
|
commitdiff
|
tree
2020-09-20
Artem Zhmurov
Allow us
i
ng o
l
d environment variables, b
u
t
print deprecatio
n
.
.
.
commit
|
commitdiff
|
tree
2020-09-18
Berk
H
e
ss
Remove cutoff_scheme from
t_forcerec and interaction
_
con
s
t_t
commit
|
commitdiff
|
tree
2020-09-17
Artem Z
h
mu
r
ov
R
emove the
C
PU hardw
a
r
e
context from
t
he general list
.
.
.
commit
|
commitdiff
|
tree
2020-09-16
Mark Abraham
Acti
v
ate AMD OpenC
L
build in release m
a
trix
commit
|
commitdiff
|
tree
2020-09-16
Paul Bauer
Break off some test
s
from mdrun tests
commit
|
commitdiff
|
tree
next