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Add trace functionality to 3x3 matrices
2019-07-11
Kevin Boyd
Add t
r
a
c
e funct
i
onality to 3x3 matri
c
es
commit
|
commitdiff
|
tree
2019-07-11
P
a
scal Merz
G
e
t
rid of clang-tidy wa
r
ning in do_md/rerun/mimic
commit
|
commitdiff
|
tree
2019-07-11
P
a
s
cal Me
r
z
R
e
mov
e
dependence of compute_globals on
t
_
s
tate
commit
|
commitdiff
|
tree
2019-07-11
P
a
s
cal Me
r
z
Make rela
x
_shell_flexcon ind
e
pendent of
t
_st
a
t
e
commit
|
commitdiff
|
tree
2019-07-11
Kevin Boyd
Clean up gmx
s
olvate
commit
|
commitdiff
|
tree
2019-07-10
Kevin Boy
d
A
d
d implici
t
conve
r
sion of mdspa
n
-c
o
ntain
i
ng types
.
.
.
commit
|
commitdiff
|
tree
2019-07-10
M
.
Eric Irrgan
g
gmxapi Python
package document
a
tion layout
.
commit
|
commitdiff
|
tree
2019-07-09
Paul B
a
uer
F
ix
p
ostsubmit
commit
|
commitdiff
|
tree
2019-07-08
Mark Abrah
a
m
Fix
h
wloc
and
sp
h
inx de
t
ection
commit
|
commitdiff
|
tree
2019-07-08
Mark Abraham
Test speci
f
ic hwloc v
e
rsions
commit
|
commitdiff
|
tree
2019-07-05
Mark Abraham
Imp
r
o
v
e tests of
ind
e
x block constru
c
tion
commit
|
commitdiff
|
tree
2019-07-04
Mark Abraham
Fix
c
lang-
t
idy-7 iss
u
es
commit
|
commitdiff
|
tree
2019-07-02
Kevi
n
Boyd
Add
m
dspan basic elementwise
m
at
h
commit
|
commitdiff
|
tree
2019-07-02
M
.
Eri
c
Irrgang
Update gmxapi test fixtures
.
commit
|
commitdiff
|
tree
2019-06-27
Sz
i
lárd Páll
Re
m
o
ve al
r
ea
d
y resolved post-submit m
a
trix T
O
D
O
commit
|
commitdiff
|
tree
2019-06-24
Szilárd Páll
O
n
ly use A
V
X512 i
n
own-FFTW i
f
GROMACS also
u
s
e
s
it
commit
|
commitdiff
|
tree
2019-06-24
Pasca
l
Merz
Make global
t
o
po
l
ogy con
s
tan
t
in traje
c
tory
w
riting
commit
|
commitdiff
|
tree
2019-05-13
Arte
m
Zhmurov
Clarify the
E
nergyOutpu
t
I
commit
|
commitdiff
|
tree
2019-05-07
Mark Abraham
Provide b
e
t
ter help f
o
r
u
sing l
i
bc++
commit
|
commitdiff
|
tree
2019-05-06
Artem Z
h
murov
Fixing minor me
m
o
ry
i
ssues in MD
L
i
b
commit
|
commitdiff
|
tree
2019-05-03
Pau
l
Bauer
Replace t
_
g
rps with st
d
::vector
commit
|
commitdiff
|
tree
2019-04-25
Szilárd
Pá
l
l
Fix clang warning
about NULL use
commit
|
commitdiff
|
tree
2019-04-25
Szilá
r
d Páll
Avoid usi
n
g AtomLocality::
C
ount
as a
valid value
commit
|
commitdiff
|
tree
2019-04-25
A
r
t
e
m
Zh
m
u
rov
Improvem
e
nt
s
for
e
nergy output test
.
commit
|
commitdiff
|
tree
2019-04-23
Mark Abraham
Up
d
ated clang -Weverything check
s
to
clang-7
commit
|
commitdiff
|
tree
2019-04-18
Paul Bauer
Upda
t
e clang-
t
idy t
o
check for
dangl
i
ng
references
commit
|
commitdiff
|
tree
2019-04-18
Berk Hess
Fix pdb-related issues
commit
|
commitdiff
|
tree
2019-04-17
P
a
ul Bauer
Create gmx:
:
compat::str
i
ng_view
commit
|
commitdiff
|
tree
2019-04-16
e
j
j
o
rdan
Di
e
with
h
e
lpful note in ca
s
e of inco
r
re
c
t input to
.
.
.
commit
|
commitdiff
|
tree
2019-04-10
M
.
Er
i
c Irr
g
ang
Use
p
y
b
i
nd
1
1
t
o m
a
ke a minimal C++ P
y
thon ext
e
nsion
.
commit
|
commitdiff
|
tree
2019-04-03
Paul B
a
uer
Fix post submi
t
commit
|
commitdiff
|
tree
2019-03-28
Roland Sch
u
lz
Fix UB
vector usage
commit
|
commitdiff
|
tree
2019-03-25
Mark Abra
h
a
m
Con
v
e
r
t
gmx dump to modu
l
e
commit
|
commitdiff
|
tree
2019-03-22
Ch
r
istian Bl
a
u
d
ensityf
i
t
t
ing
- serializ
e
r
f
o
r
mrc header data
.
commit
|
commitdiff
|
tree
2019-03-19
Berk Hess
Reduce depen
d
enci
e
s
of nbnx
n
_at
o
mdata_t
commit
|
commitdiff
|
tree
2019-03-05
Mark Abraha
m
Make
pdb
2
gmx tests run
i
n Jenk
i
ns
commit
|
commitdiff
|
tree
2019-03-05
Berk
Hess
Fix
post-submi
t
warnings
commit
|
commitdiff
|
tree
2019-03-04
P
a
ul B
a
u
e
r
M
er
g
e "Mer
g
e branch release-
2
0
1
9"
commit
|
commitdiff
|
tree
2019-03-01
Jukk
a
Maa
t
ta
Make OpenCL dum
m
yKernel to require a i
n
put
p
arameter
commit
|
commitdiff
|
tree
2019-02-26
Prasha
n
th Kand
u
ri
Mo
v
ing fi
n
ish_r
u
n(
.
.
.
) to run
n
er
.
cpp
commit
|
commitdiff
|
tree
2019-02-21
Berk H
e
ss
Mov
e
fr
e
e-energy
k
e
rnel
d
ispatch
i
nto
n
bnxm module
commit
|
commitdiff
|
tree
2019-02-20
Paul Bau
e
r
Merge
"
M
erge branch 'release
-
2019'
i
nt
o
m
a
s
ter"
commit
|
commitdiff
|
tree
2019-02-20
Berk
Hess
Refact
o
r
DLB region ha
n
dling
commit
|
commitdiff
|
tree
2019-02-20
Paul Bauer
M
e
rg
e
branch 'release
-
2019
'
in
t
o
m
aster
commit
|
commitdiff
|
tree
2019-02-19
Pa
u
l Bauer
P
repar
e
for 2019
.
2
commit
|
commitdiff
|
tree
2019-02-19
Roland S
c
hulz
I
m
p
rove
l
ibstd++
handlin
g
commit
|
commitdiff
|
tree
2019-02-15
Paul Ba
u
e
r
V
e
r
s
i
on 2019
.
1
commit
|
commitdiff
|
tree
2019-02-15
Mark A
b
ra
h
am
Improved diagnostics
w
h
e
n PME
c
anno
t
ru
n
o
n
GPUs
commit
|
commitdiff
|
tree
2019-02-15
Berk Hess
F
i
x mass Delta H double cou
n
ting
commit
|
commitdiff
|
tree
2019-02-15
Szilárd
Páll
Extend perfor
m
ance c
o
nsiderations o
n
bonded of
f
l
o
ad
commit
|
commitdiff
|
tree
2019-02-13
Szilárd Pá
l
l
Minor ref
a
ctori
n
g in m
d
runnner
commit
|
commitdiff
|
tree
2019-02-12
Szilárd P
á
ll
Minor
refactor of gpuid
/ tas
k
m
a
pping parsin
g
commit
|
commitdiff
|
tree
2019-02-12
Paul Bauer
Refactor special bonds
commit
|
commitdiff
|
tree
2019-02-12
Pa
u
l Ba
u
er
Re
f
actor t_rbond
e
d and t
_
rbondeds
commit
|
commitdiff
|
tree
2019-02-12
Christ
i
a
n
Bl
a
u
3x3 matri
c
e
s
commit
|
commitdiff
|
tree
2019-02-12
Ma
r
k
Abraham
Remove gmx::Regex
commit
|
commitdiff
|
tree
2019-02-09
Paul
B
a
uer
Ch
a
nge nightl
y
matrix
lab
e
l to not u
s
e hwloc
commit
|
commitdiff
|
tree
2019-02-08
M
ark Abraham
R
e
f
or
m
energy output tests
commit
|
commitdiff
|
tree
2019-02-02
Ro
l
and Schulz
Remove reliance on
incons
i
stent cmake featu
r
e testing
commit
|
commitdiff
|
tree
2019-01-29
Roland
Schulz
Add c
m
ake C++14 feature check
commit
|
commitdiff
|
tree
2019-01-26
Rola
n
d Schulz
Fix misc clang warnings
commit
|
commitdiff
|
tree
2019-01-25
Berk
Hess
Fix LIN
C
S
bug fr
o
m recent c
o
mmit 211039fc
commit
|
commitdiff
|
tree
2019-01-25
Rol
a
nd Sch
u
lz
Work-around for
ICC bug in sim
d
-tests
commit
|
commitdiff
|
tree
2019-01-23
Roland Schulz
Merge release-2019 i
n
t
o
mast
e
r
commit
|
commitdiff
|
tree
2019-01-23
Pau
l
B
auer
C
han
g
e gcov
to run on bs-mic
commit
|
commitdiff
|
tree
2019-01-23
R
oland Schulz
Turn Syst
e
m
AtomIter
a
t
o
r i
n
to proper
i
terator
commit
|
commitdiff
|
tree
2019-01-22
Paul Ba
u
er
Pre
p
are
f
or 20
1
8
.
6
commit
|
commitdiff
|
tree
2019-01-22
Pa
u
l
B
au
e
r
Ver
s
ion 2018
.
5
commit
|
commitdiff
|
tree
2019-01-21
Mark Abraham
Fix
t
rjconv -ndec
commit
|
commitdiff
|
tree
2019-01-16
Paul Bauer
Fix m
e
mory leak in solv
a
te
commit
|
commitdiff
|
tree
2019-01-15
Kev
i
n Boyd
Fix tiny leak in
pl
e
a
secite
.
cpp
commit
|
commitdiff
|
tree
2019-01-14
Mark Ab
r
aham
R
e
move ctest s
e
cti
o
n call
e
d
ker
n
el
commit
|
commitdiff
|
tree
2019-01-14
M
ark Abrah
a
m
Migrate TPI testing to Ver
l
e
t scheme
commit
|
commitdiff
|
tree
2019-01-10
Mark Abra
h
am
Add more
check
s
fo
r
di
v
ision by z
e
ro
commit
|
commitdiff
|
tree
2019-01-10
Paul Bauer
Fix string handling in vm
d
i
o
commit
|
commitdiff
|
tree
2019-01-09
Paul Bauer
Fix un
c
rustify c
o
mpla
i
ning
a
bout files
commit
|
commitdiff
|
tree
2019-01-09
Kevin Boy
d
Clean
up thr
e
ad teardo
w
n
commit
|
commitdiff
|
tree
2019-01-08
Mark
A
bra
h
am
Fix trjc
o
nv -n
d
e
c
commit
|
commitdiff
|
tree
2019-01-08
Mar
k
Abraham
Simp
l
i
fy r
e
porting of GPU s
e
lection
commit
|
commitdiff
|
tree
2019-01-07
Paul
B
auer
Reu
s
e
S
phinx enviro
n
ment
a
ga
i
n
commit
|
commitdiff
|
tree
2019-01-07
Paul
B
auer
R
e
move DOI ent
r
i
e
s wh
e
n not on re
l
ease p
a
tch
commit
|
commitdiff
|
tree
2019-01-02
Kevi
n
B
o
yd
Free to
p
ol
o
gy in non-D
D
simulatio
n
s
commit
|
commitdiff
|
tree
2019-01-02
M
a
r
k Abraham
M
e
r
ge branch
r
elease-2
0
19
commit
|
commitdiff
|
tree
2019-01-02
Szilárd Páll
Do
not wh
i
telist the
u
s
e of OpenC
L
1
.
1 A
P
I
commit
|
commitdiff
|
tree
2018-12-31
P
aul
Bauer
P
repare for 2019
.
1
commit
|
commitdiff
|
tree
2018-12-31
Paul
B
auer
GROMACS 2019
r
elease
commit
|
commitdiff
|
tree
2018-12-31
Kevi
n
Boyd
Only
rep
o
rt
i
ntra-
s
im
c
ommun
i
c
a
t
ion wit
h
multiple ranks
commit
|
commitdiff
|
tree
2018-12-31
Paul Bau
e
r
Merg
e
branc
h
releas
e
-
2
018
i
nto release
-
2
019
commit
|
commitdiff
|
tree
2018-12-31
Da
v
i
d van
der Spoel
Move
d
generi
c
s
i
mulationdatabase code to
testutils
.
commit
|
commitdiff
|
tree
2018-12-22
S
zilá
r
d Páll
R
u
n
t
ime check of devi
c
e
O
penCL suppo
r
t
commit
|
commitdiff
|
tree
2018-12-21
Szilárd
Páll
Make jenk
i
ns
own-fftw verify
u
se local tarball
commit
|
commitdiff
|
tree
2018-12-19
J
i
annan Liu
Missing factor of 2 in cos-acce
l
e
r
at
i
o
n
commit
|
commitdiff
|
tree
2018-12-19
P
a
ul Bauer
Merge "Merge
r
elea
s
e-2019 branch
into m
a
ste
r
"
commit
|
commitdiff
|
tree
2018-12-17
Kevin B
o
yd
Fix memory l
e
aks in ns cleanup
commit
|
commitdiff
|
tree
2018-12-17
Pau
l
Bauer
Copy p
a
rallelisation info f
r
om old webpage
commit
|
commitdiff
|
tree
2018-12-17
Paul Bauer
Me
r
ge bra
n
ch
r
elease-2018 into re
l
ease
-
2019
commit
|
commitdiff
|
tree
2018-12-14
B
erk Hess
F
i
x LINCS tria
n
g
le constrain
i
ng with OpenMP
commit
|
commitdiff
|
tree
2018-12-14
Pau
l
Bauer
G
R
OMACS 201
9
Release candidate
commit
|
commitdiff
|
tree
2018-12-14
Berk Hess
Fixed nu
l
lptr derefence in
L
I
NCS erro
r
commit
|
commitdiff
|
tree
2018-12-14
M
a
gnu
s
Lu
n
d
b
org
Set HAVE_
L
MFIT proper
l
y
commit
|
commitdiff
|
tree
next