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Avoid using AtomLocality::Count as a valid value
2019-04-25
Szilárd Páll
Avoid
u
s
ing At
o
mLocality::Coun
t
as a va
l
i
d
value
commit
|
commitdiff
|
tree
2019-04-25
A
rtem Zhmurov
Impr
o
vement
s
for e
n
erg
y
output te
s
t
.
commit
|
commitdiff
|
tree
2019-04-23
Mark Abraham
Up
d
ated cl
a
n
g
-We
v
e
rything checks to clang-7
commit
|
commitdiff
|
tree
2019-04-18
Paul Bauer
Update clang-tidy to check for
d
angling
r
eference
s
commit
|
commitdiff
|
tree
2019-04-18
Be
r
k
H
ess
Fix pdb-related issues
commit
|
commitdiff
|
tree
2019-04-17
P
aul Ba
u
er
Create gmx::co
m
pat::str
i
ng_vie
w
commit
|
commitdiff
|
tree
2019-04-16
ejjor
d
an
Die with
h
elp
f
u
l
note in case of incorrect inpu
t
to
.
.
.
commit
|
commitdiff
|
tree
2019-04-10
M
.
Eric Irrgang
Use pybind11 t
o
make a mi
n
imal C+
+
Pytho
n
extensi
o
n
.
commit
|
commitdiff
|
tree
2019-04-03
Paul Bauer
Fix post submit
commit
|
commitdiff
|
tree
2019-03-28
Roland Schulz
Fix
U
B ve
c
tor usage
commit
|
commitdiff
|
tree
2019-03-25
Mark A
b
ra
h
am
Convert gmx dump to mo
d
ule
commit
|
commitdiff
|
tree
2019-03-22
Chr
i
st
i
an B
l
a
u
densi
t
yfi
t
ting
- ser
i
a
l
i
zer for m
r
c h
e
ader
da
t
a
.
commit
|
commitdiff
|
tree
2019-03-19
Berk Hess
Reduc
e
de
p
endencie
s
of nb
n
x
n_
a
tom
d
a
ta_t
commit
|
commitdiff
|
tree
2019-03-05
Mark Abraham
M
a
ke pdb2gmx tests
r
u
n
in Jen
k
ins
commit
|
commitdiff
|
tree
2019-03-05
Berk H
e
s
s
F
i
x
post-sub
m
it wa
r
n
ings
commit
|
commitdiff
|
tree
2019-03-04
Paul Bauer
Me
r
ge "
M
erge branch release-2019"
commit
|
commitdiff
|
tree
2019-03-01
Jukka Maa
t
ta
Make
OpenCL dummyKernel to r
e
quire a input parameter
commit
|
commitdiff
|
tree
2019-02-26
Pr
a
shanth Kanduri
M
o
vin
g
finish_run
(
.
.
.
) to runner
.
cpp
commit
|
commitdiff
|
tree
2019-02-21
Berk Hess
Move fre
e
-energy kernel dispatch into
n
bnxm modul
e
commit
|
commitdiff
|
tree
2019-02-20
Paul
Ba
u
er
Merge "Merge b
r
a
n
c
h 're
l
ease-2019' i
n
to master"
commit
|
commitdiff
|
tree
2019-02-20
B
er
k
Hess
R
e
f
actor D
L
B region han
d
ling
commit
|
commitdiff
|
tree
2019-02-20
Paul Bauer
Me
r
ge b
r
anch 'rele
a
se-2019' into master
commit
|
commitdiff
|
tree
2019-02-19
Paul
B
auer
Pre
p
a
r
e
f
o
r 2019
.
2
commit
|
commitdiff
|
tree
2019-02-19
Rolan
d
S
c
hulz
Improve lib
s
td++ handling
commit
|
commitdiff
|
tree
2019-02-15
Paul
B
au
e
r
V
ers
i
on
2
019
.
1
commit
|
commitdiff
|
tree
2019-02-15
Mark A
b
raham
Impro
v
ed diagnos
t
i
cs when PME
c
annot ru
n
on GPUs
commit
|
commitdiff
|
tree
2019-02-15
Berk Hess
Fix mass Delta H
d
ouble counting
commit
|
commitdiff
|
tree
2019-02-15
Sz
i
lá
r
d Páll
Extend performance conside
r
atio
n
s on
b
o
n
ded offloa
d
commit
|
commitdiff
|
tree
2019-02-13
Szil
á
rd
P
ál
l
Minor re
f
actorin
g
in mdru
n
nner
commit
|
commitdiff
|
tree
2019-02-12
Szilá
r
d P
á
ll
M
i
nor r
e
f
a
ctor of gp
u
i
d / t
a
sk mapping parsing
commit
|
commitdiff
|
tree
2019-02-12
P
a
ul
Bauer
Refactor s
p
ecial bonds
commit
|
commitdiff
|
tree
2019-02-12
Paul Bauer
Refactor t_rbond
e
d an
d
t_rb
o
ndeds
commit
|
commitdiff
|
tree
2019-02-12
C
hr
i
stian Blau
3x3 matric
e
s
commit
|
commitdiff
|
tree
2019-02-12
Mark Ab
r
aham
Re
m
ove
gmx::
R
egex
commit
|
commitdiff
|
tree
2019-02-09
Paul Bauer
Change
ni
g
htly matrix label to not use hwl
o
c
commit
|
commitdiff
|
tree
2019-02-08
Mark Abraham
Reform energy output test
s
commit
|
commitdiff
|
tree
2019-02-02
R
o
land Schulz
R
emove
r
eliance on
i
nconsistent cmake feature testi
n
g
commit
|
commitdiff
|
tree
2019-01-29
Rola
n
d
Schulz
Add
cmake C
+
+14 fe
a
ture c
h
eck
commit
|
commitdiff
|
tree
2019-01-26
Roland Schulz
Fix m
i
sc clang
w
a
rnings
commit
|
commitdiff
|
tree
2019-01-25
Berk
H
ess
Fix
L
INCS bug f
r
om rec
e
n
t
commit 211039fc
commit
|
commitdiff
|
tree
2019-01-25
Roland Sch
u
lz
Work-around for ICC
bug in
s
i
m
d-te
s
ts
commit
|
commitdiff
|
tree
2019-01-23
Roland Schul
z
Merge releas
e
-2
0
19 into mast
e
r
commit
|
commitdiff
|
tree
2019-01-23
Paul
B
auer
Chang
e
gcov to run
on bs-mic
commit
|
commitdiff
|
tree
2019-01-23
Roland Schulz
Turn S
y
stemAtomIterator into p
r
oper
iterator
commit
|
commitdiff
|
tree
2019-01-22
Paul Ba
u
er
Prepare for 2018
.
6
commit
|
commitdiff
|
tree
2019-01-22
Pa
u
l Bau
e
r
Vers
i
on 2018
.
5
commit
|
commitdiff
|
tree
2019-01-21
Mark Abraham
Fix trjconv -ndec
commit
|
commitdiff
|
tree
2019-01-16
Paul
B
a
uer
Fix memory leak
i
n solva
t
e
commit
|
commitdiff
|
tree
2019-01-15
Kevin Boyd
F
ix tiny leak in please
c
i
t
e
.
cpp
commit
|
commitdiff
|
tree
2019-01-14
M
a
r
k
Abraham
Remove ctest
s
e
c
tion c
a
lled kernel
commit
|
commitdiff
|
tree
2019-01-14
Mark
A
b
raham
Migrate
T
PI t
e
sting to V
e
rlet
scheme
commit
|
commitdiff
|
tree
2019-01-10
Ma
r
k
A
b
raham
Add more
c
hecks for d
i
visio
n
by zero
commit
|
commitdiff
|
tree
2019-01-10
Paul Bauer
Fix string handli
n
g in vm
d
io
commit
|
commitdiff
|
tree
2019-01-09
Paul Bauer
Fix uncrustify
compl
a
in
i
ng
a
bout f
i
le
s
commit
|
commitdiff
|
tree
2019-01-09
Kevin Boyd
Clean
u
p
t
hread t
e
ardown
commit
|
commitdiff
|
tree
2019-01-08
M
ark Abraham
Fix t
r
jconv -ndec
commit
|
commitdiff
|
tree
2019-01-08
Mark Abraham
Sim
p
lify
reporting of GPU s
e
lection
commit
|
commitdiff
|
tree
2019-01-07
Paul
B
auer
Reuse Sphinx
e
nvironment aga
i
n
commit
|
commitdiff
|
tree
2019-01-07
Paul
Bauer
Remove DOI ent
r
ies
w
hen no
t
on relea
s
e patch
commit
|
commitdiff
|
tree
2019-01-02
Kevin Boyd
Fr
e
e topology
in non-D
D
si
m
u
l
ations
commit
|
commitdiff
|
tree
2019-01-02
M
ark Abrah
a
m
Mer
g
e branch
r
elease-20
1
9
commit
|
commitdiff
|
tree
2019-01-02
Sz
i
lárd Páll
Do n
o
t whitelist the us
e
of
Ope
n
CL 1
.
1 API
commit
|
commitdiff
|
tree
2018-12-31
Paul Ba
u
er
Pr
e
pare
f
or 2019
.
1
commit
|
commitdiff
|
tree
2018-12-31
P
au
l
Bau
e
r
GR
O
MAC
S
2019
r
e
lease
commit
|
commitdiff
|
tree
2018-12-31
Kevin Bo
y
d
Only r
e
port intra
-
sim commu
n
ication wi
t
h multiple rank
s
commit
|
commitdiff
|
tree
2018-12-31
Paul
B
auer
Mer
g
e branch release-2018 i
n
to rele
a
s
e-2019
commit
|
commitdiff
|
tree
2018-12-31
David van der Spoel
Moved
g
eneric sim
u
l
a
tio
n
d
a
tabase code t
o
testutils
.
commit
|
commitdiff
|
tree
2018-12-22
Szilárd
P
áll
Runtime chec
k
of device OpenCL suppor
t
commit
|
commitdiff
|
tree
2018-12-21
Sz
i
lárd Páll
Make jenki
n
s o
w
n-
f
ftw
v
er
i
fy use local tarball
commit
|
commitdiff
|
tree
2018-12-19
Jiann
a
n
L
iu
Missing f
a
ctor of 2 i
n
cos-acce
l
eration
commit
|
commitdiff
|
tree
2018-12-19
Paul Bauer
Merge "Merge relea
s
e-20
1
9 branch into master"
commit
|
commitdiff
|
tree
2018-12-17
Kevin Boyd
F
ix memory leaks in ns cleanu
p
commit
|
commitdiff
|
tree
2018-12-17
Paul Bauer
Copy parallelisation info f
r
o
m
o
ld webpage
commit
|
commitdiff
|
tree
2018-12-17
Paul Bauer
Me
r
ge branch release
-
2
0
18 into release-
2
0
1
9
commit
|
commitdiff
|
tree
2018-12-14
Berk Hess
F
i
x
LINCS tri
a
ngle constrai
n
ing with
OpenMP
commit
|
commitdiff
|
tree
2018-12-14
P
a
ul Bauer
GROMACS 201
9
Release candida
t
e
commit
|
commitdiff
|
tree
2018-12-14
B
e
rk
Hess
Fixed nullptr derefence in LINC
S
error
commit
|
commitdiff
|
tree
2018-12-14
Magnus Lundborg
Set HAVE_L
M
F
IT properly
commit
|
commitdiff
|
tree
2018-12-14
Berk Hess
Fix LINCS trian
g
le cons
t
raini
n
g with OpenM
P
commit
|
commitdiff
|
tree
2018-12-14
Szilárd Páll
En
a
ble A
R
MP
L
in the armcla
n
g build
commit
|
commitdiff
|
tree
2018-12-13
R
o
land
Sc
h
u
l
z
R
em
o
ve unused
M
d
run
C
omparisonFixtu
r
e
commit
|
commitdiff
|
tree
2018-12-13
Szilárd Páll
Do
c
ument the FP except
i
o
n
in c
u
FF
T
7
.
0
commit
|
commitdiff
|
tree
2018-12-10
Paul Bauer
Dis
a
ble gm
x
api by default
commit
|
commitdiff
|
tree
2018-12-05
Berk Hess
A
d
d u
p
date
g
roups to parallelizati
o
n
docs
commit
|
commitdiff
|
tree
2018-12-03
Mar
k
Abrah
a
m
Mov
e
responsibil
i
ty for PME
r
e
duction t
o
i
t
s module
commit
|
commitdiff
|
tree
2018-11-30
Paul Bauer
R
e
create flowch
a
rt fi
g
ure
commit
|
commitdiff
|
tree
2018-11-29
Paul B
a
uer
Fix e
n
ergy histo
r
y rea
d
ing
commit
|
commitdiff
|
tree
2018-11-29
Paul Bauer
Make Imagemag
i
ck av
a
ilabilit
y
more v
i
sible
commit
|
commitdiff
|
tree
2018-11-22
P
a
ul Bauer
Prepar
e
for 20
1
9 release candida
t
e
commit
|
commitdiff
|
tree
2018-11-22
Paul Bauer
GRO
M
ACS 2019 third be
t
a
r
elease
commit
|
commitdiff
|
tree
2018-11-21
Paul Bau
e
r
Me
r
ge branch r
e
lease-2018 into
r
elease-
2
01
9
commit
|
commitdiff
|
tree
2018-11-16
Roland Schulz
Merge release-2019 into mas
t
er
commit
|
commitdiff
|
tree
2018-11-16
M
.
Eri
c
Irrg
a
ng
Expand
gm
x
api testing
to include
t
hread-MPI
.
commit
|
commitdiff
|
tree
2018-11-14
Mark Abraham
More
warnin
g
suppre
s
sions for QMMM code
commit
|
commitdiff
|
tree
2018-11-14
M
.
Eric Irrgang
Note
G
MXAPI C
M
ake varia
b
les
a
n
d
build targets
.
commit
|
commitdiff
|
tree
2018-11-13
Paul Bauer
A
dd
coo
l
qu
o
te
commit
|
commitdiff
|
tree
2018-11-12
Paul Bauer
Update to p
r
ep
a
re for 2018
.
5 poin
t
release
commit
|
commitdiff
|
tree
2018-11-12
Pa
u
l Bauer
V
e
r
s
ion 2018
.
4
commit
|
commitdiff
|
tree
2018-11-09
M
a
r
k
Abr
a
ham
Di
s
abled FP
E
c
h
ec
k
ing for non
-
re
l
eas
e
builds
commit
|
commitdiff
|
tree
2018-11-06
Paul Bauer
Prepar
e
for
b
e
t
a3
commit
|
commitdiff
|
tree
next