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Fix post-submit warnings
2019-03-05
Berk Hess
Fix
post-submit
w
arnings
commit
|
commitdiff
|
tree
2019-03-04
Paul Ba
u
er
Merge "Merg
e
branch relea
s
e-2
0
19"
commit
|
commitdiff
|
tree
2019-03-01
Ju
k
ka Maatta
Mak
e
OpenCL dummyKer
n
el to require a
input par
a
meter
commit
|
commitdiff
|
tree
2019-02-26
Prashanth Kanduri
Moving
finish_run(
.
.
.
) to
runner
.
cpp
commit
|
commitdiff
|
tree
2019-02-21
Ber
k
Hess
Move fre
e
-en
e
r
gy k
e
rnel dispa
t
ch
i
n
to nb
n
xm mod
u
l
e
commit
|
commitdiff
|
tree
2019-02-20
Paul Bauer
Merge "Merge
b
ranch
'
r
elease-2019' into master"
commit
|
commitdiff
|
tree
2019-02-20
B
e
rk He
s
s
Refa
c
tor
DLB region handling
commit
|
commitdiff
|
tree
2019-02-20
Paul Bauer
Merge branc
h
're
l
ease-
2
019' into ma
s
ter
commit
|
commitdiff
|
tree
2019-02-19
Paul Bauer
Prepare for 2
0
19
.
2
commit
|
commitdiff
|
tree
2019-02-19
Roland Schu
l
z
Improve libstd++ handling
commit
|
commitdiff
|
tree
2019-02-15
P
aul Bauer
Version 2019
.
1
commit
|
commitdiff
|
tree
2019-02-15
Mark Abrah
a
m
Improved diagn
o
st
i
cs
w
he
n
PM
E
cannot ru
n
on
GP
U
s
commit
|
commitdiff
|
tree
2019-02-15
B
e
rk Hess
Fi
x
mass Delta H do
u
ble co
u
n
t
ing
commit
|
commitdiff
|
tree
2019-02-15
Szilárd Páll
Extend performance considera
t
i
o
ns on
b
onded o
f
fload
commit
|
commitdiff
|
tree
2019-02-13
Sz
i
lárd P
á
ll
Mi
n
or
r
e
fa
c
toring
i
n mdr
u
nnner
commit
|
commitdiff
|
tree
2019-02-12
Szilárd P
á
ll
M
inor refactor
o
f gpuid
/ task map
p
ing parsing
commit
|
commitdiff
|
tree
2019-02-12
Pa
u
l Bau
e
r
R
e
factor special bon
d
s
commit
|
commitdiff
|
tree
2019-02-12
Paul Bauer
Re
f
a
c
tor t_
r
bonded a
n
d t_r
b
ondeds
commit
|
commitdiff
|
tree
2019-02-12
Christi
a
n
Blau
3x3 matrices
commit
|
commitdiff
|
tree
2019-02-12
Mark Abraham
Rem
o
v
e gm
x
::Regex
commit
|
commitdiff
|
tree
2019-02-09
Paul Bau
e
r
Change nightly
matrix label to not
u
se hwloc
commit
|
commitdiff
|
tree
2019-02-08
Mark Abraham
Reform energy
o
utpu
t
tes
t
s
commit
|
commitdiff
|
tree
2019-02-02
R
oland Schulz
R
e
move reliance on
i
nconsistent cma
k
e fea
t
ure
t
esting
commit
|
commitdiff
|
tree
2019-01-29
Roland Schulz
Add cmak
e
C
+
+14 feature
c
h
eck
commit
|
commitdiff
|
tree
2019-01-26
Roland Schulz
F
ix mis
c
clan
g
warnings
commit
|
commitdiff
|
tree
2019-01-25
B
erk H
e
ss
Fix
LINC
S
bug fr
o
m
r
ecent commit 211039fc
commit
|
commitdiff
|
tree
2019-01-25
R
oland Schu
l
z
W
o
r
k-around
for ICC b
u
g in
simd-
t
ests
commit
|
commitdiff
|
tree
2019-01-23
Roland
S
chulz
M
e
rge r
e
lease-2019 i
n
to master
commit
|
commitdiff
|
tree
2019-01-23
Paul Bauer
Change g
c
o
v t
o
run on bs-mic
commit
|
commitdiff
|
tree
2019-01-23
R
oland Schulz
T
u
r
n
S
ystemAtomItera
t
or into pro
p
er iterator
commit
|
commitdiff
|
tree
2019-01-22
Paul Bauer
Prepa
r
e
for
2018
.
6
commit
|
commitdiff
|
tree
2019-01-22
P
aul Baue
r
Version 2018
.
5
commit
|
commitdiff
|
tree
2019-01-21
M
a
rk Ab
r
a
ham
Fix trjc
o
nv -nd
e
c
commit
|
commitdiff
|
tree
2019-01-16
Paul Baue
r
Fix
m
emory l
e
ak
in s
o
lvate
commit
|
commitdiff
|
tree
2019-01-15
Kevin Boyd
Fix tiny leak
i
n pleasecite
.
c
pp
commit
|
commitdiff
|
tree
2019-01-14
M
a
rk Ab
r
a
h
am
R
e
move ctest section called
k
ernel
commit
|
commitdiff
|
tree
2019-01-14
Mark A
b
raham
Migrat
e
TPI testin
g
t
o V
e
rlet scheme
commit
|
commitdiff
|
tree
2019-01-10
Mark Abraham
Add
m
ore checks for division by zero
commit
|
commitdiff
|
tree
2019-01-10
Paul Bauer
F
ix string handling in vmdio
commit
|
commitdiff
|
tree
2019-01-09
Pa
u
l
Bauer
Fix uncrustify complaining ab
o
ut files
commit
|
commitdiff
|
tree
2019-01-09
Kev
i
n
B
oyd
Clean u
p
thread tear
d
o
wn
commit
|
commitdiff
|
tree
2019-01-08
Ma
r
k Abra
h
am
Fix tr
j
c
o
nv -ndec
commit
|
commitdiff
|
tree
2019-01-08
Mark Abraham
S
implify rep
o
rting of GPU se
l
e
c
t
ion
commit
|
commitdiff
|
tree
2019-01-07
Paul Bauer
Reus
e
Sphin
x
enviro
n
me
n
t again
commit
|
commitdiff
|
tree
2019-01-07
P
aul
B
a
uer
Remo
v
e DOI ent
r
i
e
s
w
hen not on release p
a
tch
commit
|
commitdiff
|
tree
2019-01-02
Kevin
B
o
y
d
Free to
p
o
l
o
gy
i
n non-D
D
simulations
commit
|
commitdiff
|
tree
2019-01-02
M
ark Abraham
Merge bran
c
h release-2019
commit
|
commitdiff
|
tree
2019-01-02
Szilárd
Páll
Do not whit
e
list the use of OpenCL 1
.
1
API
commit
|
commitdiff
|
tree
2018-12-31
P
a
ul
Bauer
Prepare for 2019
.
1
commit
|
commitdiff
|
tree
2018-12-31
P
a
ul Bau
e
r
GROMACS 201
9
r
el
e
ase
commit
|
commitdiff
|
tree
2018-12-31
Kev
i
n Boyd
Only
report int
r
a-sim communica
t
io
n
with multiple ranks
commit
|
commitdiff
|
tree
2018-12-31
Paul Bauer
Mer
g
e b
r
anch release-
2
01
8
into release-2019
commit
|
commitdiff
|
tree
2018-12-31
Dav
i
d
va
n
der Spoel
Mo
v
e
d
generi
c
simulati
o
ndatabase code to testutils
.
commit
|
commitdiff
|
tree
2018-12-22
Sz
i
lár
d
Páll
R
untime
c
heck of d
e
vi
c
e
O
penCL support
commit
|
commitdiff
|
tree
2018-12-21
Szilárd P
á
ll
M
a
ke jenkins ow
n
-fftw ve
r
ify
use local
tarball
commit
|
commitdiff
|
tree
2018-12-19
Jianna
n
L
i
u
Missing factor of 2 in cos-acceleration
commit
|
commitdiff
|
tree
2018-12-19
Paul Bauer
M
erge
"Merge
rele
a
s
e
-2019
br
a
nch
i
nto mas
t
er"
commit
|
commitdiff
|
tree
2018-12-17
Ke
v
in Boy
d
Fix memory l
e
aks
i
n ns cleanu
p
commit
|
commitdiff
|
tree
2018-12-17
Paul
B
auer
C
o
py parallelisation info
f
ro
m
o
ld webpage
commit
|
commitdiff
|
tree
2018-12-17
Paul Bau
e
r
M
e
rg
e
branch re
l
ease-2018 into release-2019
commit
|
commitdiff
|
tree
2018-12-14
Berk
H
es
s
Fi
x
L
I
N
CS tr
i
angle constraining
with OpenM
P
commit
|
commitdiff
|
tree
2018-12-14
Paul Bauer
GROMACS
2019 R
e
lease can
d
idate
commit
|
commitdiff
|
tree
2018-12-14
B
e
rk Hess
F
i
xed n
u
l
l
ptr derefen
c
e i
n
LINCS error
commit
|
commitdiff
|
tree
2018-12-14
M
agnus
L
undborg
Set HAVE_
L
MFIT pr
o
pe
r
ly
commit
|
commitdiff
|
tree
2018-12-14
Berk H
e
ss
Fix LINCS tria
n
gl
e
constraining with OpenMP
commit
|
commitdiff
|
tree
2018-12-14
Szilárd Páll
E
n
able ARMPL i
n
th
e
armc
l
ang bui
l
d
commit
|
commitdiff
|
tree
2018-12-13
Roland Sc
h
ulz
Remov
e
u
nu
s
ed MdrunComparisonF
i
xture
commit
|
commitdiff
|
tree
2018-12-13
Sz
i
lárd P
á
ll
Document the
FP exception in
c
uFFT
7
.
0
commit
|
commitdiff
|
tree
2018-12-10
Pau
l
Bauer
Disable gmxapi by default
commit
|
commitdiff
|
tree
2018-12-05
Berk Hess
Add
upd
a
te
g
r
oups to pa
r
alleliz
a
t
i
o
n docs
commit
|
commitdiff
|
tree
2018-12-03
Ma
r
k Ab
r
aham
Move responsibility for P
M
E
redu
c
tion to its module
commit
|
commitdiff
|
tree
2018-11-30
Paul Bauer
Recreate flowchar
t
figure
commit
|
commitdiff
|
tree
2018-11-29
Paul Bau
e
r
Fix e
n
er
g
y hist
o
ry
r
eading
commit
|
commitdiff
|
tree
2018-11-29
Paul Bauer
Make I
m
agemagick avail
a
bility more visible
commit
|
commitdiff
|
tree
2018-11-22
Paul Bauer
Pre
p
are
for 2019 r
e
le
a
s
e candidate
commit
|
commitdiff
|
tree
2018-11-22
Pau
l
Bauer
GROMACS 2019 third
beta release
commit
|
commitdiff
|
tree
2018-11-21
Paul B
a
uer
Me
r
ge br
a
nch release-2018
i
nto
release-
2
019
commit
|
commitdiff
|
tree
2018-11-16
Roland Sc
h
ulz
Merge
rel
e
ase-2
0
1
9 int
o
master
commit
|
commitdiff
|
tree
2018-11-16
M
.
E
r
i
c
Irrgang
Expand
gmxapi t
e
sting to include thre
a
d-MPI
.
commit
|
commitdiff
|
tree
2018-11-14
Mark Abra
h
am
More
warn
i
ng suppressi
o
ns fo
r
Q
MMM code
commit
|
commitdiff
|
tree
2018-11-14
M
.
Eric Irrgang
Note GMXAPI CMake
variables and build targ
e
ts
.
commit
|
commitdiff
|
tree
2018-11-13
Paul B
a
uer
Add
c
o
o
l
quote
commit
|
commitdiff
|
tree
2018-11-12
Paul B
a
uer
U
p
date to prepare for 2018
.
5 point releas
e
commit
|
commitdiff
|
tree
2018-11-12
Paul
Ba
u
er
Vers
i
on
2018
.
4
commit
|
commitdiff
|
tree
2018-11-09
Mark Abraham
Disable
d
FPE c
h
ecking for
n
on-release b
u
ilds
commit
|
commitdiff
|
tree
2018-11-06
Paul
B
auer
Prepare for beta3
commit
|
commitdiff
|
tree
2018-11-06
Paul
B
a
u
er
GROM
A
C
S
20
1
9 sec
o
nd beta release
commit
|
commitdiff
|
tree
2018-11-05
Mark Abraham
Remove source file with no c
o
n
t
e
n
t
commit
|
commitdiff
|
tree
2018-11-05
Pa
u
l
B
aue
r
F
ix
non a
s
cii characters in manual references
commit
|
commitdiff
|
tree
2018-11-05
P
au
l
Bauer
Fix formatting is
s
ue
commit
|
commitdiff
|
tree
2018-11-02
Mark Abra
h
am
Quiet unuse
d
variable
w
ar
n
ing
s
commit
|
commitdiff
|
tree
2018-11-01
M
.
Eric I
r
rgang
Fully de
f
ine symbols in restraintpot
e
nti
a
l
.
h
commit
|
commitdiff
|
tree
2018-10-30
Mark Ab
r
aham
Updates to docs for OpenCL suppor
t
commit
|
commitdiff
|
tree
2018-10-26
Paul Ba
u
er
Fix li
n
k f
o
rmatting
in deve
l
op
e
r
m
anual
commit
|
commitdiff
|
tree
2018-10-26
Paul Bauer
Update user doc
u
mentation ov
e
rview
commit
|
commitdiff
|
tree
2018-10-22
Paul Bauer
Prepare f
o
r be
t
a 2
commit
|
commitdiff
|
tree
2018-10-22
P
aul Ba
u
er
G
R
OMACS 2019 fi
r
st
beta
release
commit
|
commitdiff
|
tree
2018-10-18
Paul
Ba
u
er
Remove
u
n
u
sed fi
l
es in docs/manual
commit
|
commitdiff
|
tree
2018-10-18
Pa
u
l Baue
r
Fix segmentation fault in g
m
x helix
commit
|
commitdiff
|
tree
2018-10-15
M
.
Eric Irrgang
Preparation for de-duplicat
i
ng mdrun
s
et
u
p
commit
|
commitdiff
|
tree
next