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Fix pairlist bug
2019-08-26
M
ark Ab
r
aham
F
i
x
pairlist
b
ug
commit
|
commitdiff
|
tree
2019-08-22
Mark Abraham
Fix
releas
e
matrix
commit
|
commitdiff
|
tree
2019-08-06
M
.
Eric Irrgang
Conv
e
rt test infrastructure tar
g
ets t
o
static library
.
.
.
commit
|
commitdiff
|
tree
2019-08-06
M
.
Eric
Irrgang
Add
li
b
gromacs depe
n
d
e
n
cy to gpu_uti
l
stest_cuda target
.
commit
|
commitdiff
|
tree
2019-08-06
Mar
k
Abr
a
ham
Fix for M
S
VC+CUDA
commit
|
commitdiff
|
tree
2019-08-02
Berk
Hess
Made gmx disre w
o
rk wi
t
h
no
n
-consecutively lab
e
l
ed
.
.
.
commit
|
commitdiff
|
tree
2019-08-02
Pascal
M
er
z
In
t
roduce Simulator base cla
s
s
commit
|
commitdiff
|
tree
2019-08-02
M
.
Eric Irrgang
Reduce con
f
licts with e
x
ternal googletest files
.
commit
|
commitdiff
|
tree
2019-07-23
Ma
r
k
A
braham
Update dev
e
lo
p
er guide
commit
|
commitdiff
|
tree
2019-07-11
Mark Abraham
F
ix pr
e
-
s
u
b
m
i
t build m
a
tr
i
x and description
commit
|
commitdiff
|
tree
2019-07-11
Kev
i
n
Boyd
U
s
e const views in
matr
i
x
d
eterminant
calcu
l
at
i
on
commit
|
commitdiff
|
tree
2019-07-11
Kevin Boyd
Ad
d
tr
a
c
e
functionality t
o
3x3 matrices
commit
|
commitdiff
|
tree
2019-07-11
Pasca
l
Merz
Get rid of clang-
t
idy wa
r
ning i
n
do_md
/
re
r
un/mimic
commit
|
commitdiff
|
tree
2019-07-11
Pascal Merz
Remove dependence of com
p
ute_globals on t_s
t
ate
commit
|
commitdiff
|
tree
2019-07-11
Pascal Merz
Make relax_shell_fle
x
con inde
p
endent of t_state
commit
|
commitdiff
|
tree
2019-07-11
K
e
vin Boyd
Clean up gmx solvate
commit
|
commitdiff
|
tree
2019-07-10
Kevin Boyd
Add
implicit
c
o
nversion of md
s
p
an-c
o
ntai
n
ing types
.
.
.
commit
|
commitdiff
|
tree
2019-07-10
M
.
Eric I
r
rgang
gmxap
i
Pytho
n
package docum
e
n
tation layou
t
.
commit
|
commitdiff
|
tree
2019-07-09
Paul Bauer
Fix link
t
o ac
p
ype
rep
o
sitory
commit
|
commitdiff
|
tree
2019-07-09
Pa
u
l Ba
u
er
Fi
x
postsub
m
it
commit
|
commitdiff
|
tree
2019-07-08
Paul Bauer
F
ix issues found b
y
clang-tidy 7
commit
|
commitdiff
|
tree
2019-07-08
Mar
k
Abraham
Fi
x
hwloc and sp
h
inx detection
commit
|
commitdiff
|
tree
2019-07-08
Mark Abr
a
ham
Test sp
e
cific hwloc
v
ersions
commit
|
commitdiff
|
tree
2019-07-05
Mark Abraham
I
mprove tests
o
f index block
c
on
s
truction
commit
|
commitdiff
|
tree
2019-07-04
Mark
A
b
rah
a
m
Fix clang-ti
d
y-7 issue
s
commit
|
commitdiff
|
tree
2019-07-02
Kevin Boyd
A
dd mds
p
an b
a
sic eleme
n
twise math
commit
|
commitdiff
|
tree
2019-07-02
M
.
Er
i
c Irrgang
Update
g
mxapi test
f
ixtures
.
commit
|
commitdiff
|
tree
2019-07-02
Paul
B
a
u
er
Fix bug in gmx x
p
m
2
ps
commit
|
commitdiff
|
tree
2019-06-27
Sz
i
lárd
Pá
l
l
Remove alread
y
resolved pos
t
-submit matrix TODO
commit
|
commitdiff
|
tree
2019-06-24
S
zilárd Páll
Only use AVX512 in own
-
F
FT
W
if
GROMACS al
s
o uses it
commit
|
commitdiff
|
tree
2019-06-24
Pascal Merz
M
ak
e
global topology co
n
st
a
nt in trajecto
r
y writing
commit
|
commitdiff
|
tree
2019-06-14
Paul
B
auer
P
r
epare for 2019
.
4
commit
|
commitdiff
|
tree
2019-06-14
Paul Bauer
Version 2019
.
3
commit
|
commitdiff
|
tree
2019-06-14
Paul Bauer
Merge branch
release-2018 into release-2019
commit
|
commitdiff
|
tree
2019-06-12
Pa
u
l B
a
uer
Fi
x
qsort
n
ot be
i
ng define
d
on Apple
Clang
commit
|
commitdiff
|
tree
2019-06-11
Paul Bauer
Extend informati
o
n
f
or gmxc
p
p syntax e
r
ror
.
commit
|
commitdiff
|
tree
2019-05-29
Paul Bauer
Version
2
018
.
7
commit
|
commitdiff
|
tree
2019-05-27
Berk Hes
s
Work around gcc
7 avx512 bug
commit
|
commitdiff
|
tree
2019-05-27
Paul B
a
uer
A
d
d more
info for wrong line endin
g
s
commit
|
commitdiff
|
tree
2019-05-24
Paul Bauer
F
ix membrane embed
d
ing
commit
|
commitdiff
|
tree
2019-05-23
Mark
A
braham
Revert "Fixed dvd
l
ambda for SHA
K
E +
FE"
commit
|
commitdiff
|
tree
2019-05-23
Paul Bauer
Add chec
k
for allocating
t
oo many
interactions
commit
|
commitdiff
|
tree
2019-05-13
Artem Zhmu
r
o
v
Clarif
y
the Ene
r
gyOutput I
commit
|
commitdiff
|
tree
2019-05-13
Paul
B
auer
Prepare for 2
0
18
.
7
commit
|
commitdiff
|
tree
2019-05-07
M
a
r
k
A
brah
a
m
Provide better help for
u
s
ing li
b
c
++
commit
|
commitdiff
|
tree
2019-05-06
Artem Zhmurov
Fixing mino
r
memory
i
ssues in MDLib
commit
|
commitdiff
|
tree
2019-05-03
Paul
Bauer
Rep
l
ace t_
g
rps wit
h
s
t
d::vector
commit
|
commitdiff
|
tree
2019-05-02
P
a
u
l Bauer
Fix
F
PE in do_stee
p
commit
|
commitdiff
|
tree
2019-04-25
Szilárd Páll
Fix clang war
n
ing a
b
out NULL use
commit
|
commitdiff
|
tree
2019-04-25
S
z
ilárd Páll
Avoid u
s
ing
A
tom
L
o
c
ality::Count as a valid
v
alue
commit
|
commitdiff
|
tree
2019-04-25
A
rtem Zhmurov
Improvemen
t
s for energy output t
e
s
t
.
commit
|
commitdiff
|
tree
2019-04-23
Mark A
b
ra
h
am
Updated clang -Weverythin
g
checks to clang-
7
commit
|
commitdiff
|
tree
2019-04-18
Paul Bauer
U
p
d
a
t
e cl
a
ng-tidy to check for da
n
gling re
f
erences
commit
|
commitdiff
|
tree
2019-04-18
B
e
rk Hes
s
Fix pd
b
-
r
elat
e
d issu
e
s
commit
|
commitdiff
|
tree
2019-04-17
Pa
u
l
Ba
u
er
Create gmx::compa
t
::string_vie
w
commit
|
commitdiff
|
tree
2019-04-16
Paul Bauer
Prepare for version 2019
.
3
commit
|
commitdiff
|
tree
2019-04-16
ej
j
ordan
D
ie w
i
th helpful no
t
e in
case of incorrect i
n
put t
o
.
.
.
commit
|
commitdiff
|
tree
2019-04-16
Berk H
e
ss
Make
m
drun
-
nst
e
p
s work again
.
commit
|
commitdiff
|
tree
2019-04-15
B
e
r
k Hess
Upd
a
te 2019 r
e
lease not
e
s for issue 2845
commit
|
commitdiff
|
tree
2019-04-15
Sz
i
lárd Páll
Add user guide note on AVX512 throt
t
le in GPU runs
commit
|
commitdiff
|
tree
2019-04-15
B
e
r
k
H
e
ss
Dis
a
llow pull geometry directi
o
n-periodic with AWH
commit
|
commitdiff
|
tree
2019-04-10
M
.
E
ric Irrgang
Use pybind11 to make a minimal C++ P
y
t
hon extension
.
commit
|
commitdiff
|
tree
2019-04-09
Ma
r
k Ab
r
a
h
am
Fix ty
p
o in AV
X
5
12 detection code
commit
|
commitdiff
|
tree
2019-04-03
Paul Bauer
F
ix post
su
b
mit
commit
|
commitdiff
|
tree
2019-03-28
Roland Sch
u
lz
Fix
U
B vector usage
commit
|
commitdiff
|
tree
2019-03-25
Ma
r
k Abrah
a
m
Con
v
e
rt gmx
dump to module
commit
|
commitdiff
|
tree
2019-03-22
Ch
r
ist
i
an Blau
densityfitting - serializer for mrc
h
ea
d
er data
.
commit
|
commitdiff
|
tree
2019-03-19
Berk Hess
Reduce dependencies of nb
n
xn_
a
to
m
dat
a
_t
commit
|
commitdiff
|
tree
2019-03-12
Paul Bauer
Fix
for
m
a
t
ting erro
r
in user gu
i
de r
e
fe
r
ence
commit
|
commitdiff
|
tree
2019-03-05
Mark Abraha
m
Make pdb2g
m
x tests run
i
n Je
n
kins
commit
|
commitdiff
|
tree
2019-03-05
B
e
rk He
s
s
F
i
x post-submit wa
r
nings
commit
|
commitdiff
|
tree
2019-03-04
Pau
l
B
auer
Merge
"Merge bra
n
ch release-2019"
commit
|
commitdiff
|
tree
2019-03-01
Jukka Maatta
Make O
p
enCL dumm
y
Kernel to require
a i
n
put par
a
meter
commit
|
commitdiff
|
tree
2019-02-26
Prashanth
K
anduri
Mov
i
n
g fin
i
s
h_run
(
.
.
.
) to r
u
nner
.
cp
p
commit
|
commitdiff
|
tree
2019-02-21
Ber
k
H
ess
Mov
e
free-energy kernel
dispatch into nbn
x
m module
commit
|
commitdiff
|
tree
2019-02-20
P
a
ul Bauer
Merge "Merge bra
n
c
h 'r
e
l
eas
e
-20
1
9' into master"
commit
|
commitdiff
|
tree
2019-02-20
Berk Hess
Ref
a
ctor DLB region handling
commit
|
commitdiff
|
tree
2019-02-20
Paul
B
a
u
er
Merge branch 'releas
e
-2
0
1
9
' in
t
o master
commit
|
commitdiff
|
tree
2019-02-20
Pau
l
B
a
uer
Vers
i
on
2018
.
6
commit
|
commitdiff
|
tree
2019-02-19
Paul Bauer
Prepare f
o
r 2019
.
2
commit
|
commitdiff
|
tree
2019-02-19
Szi
l
árd
P
áll
D
isable i
n
struction fusion on Power8
commit
|
commitdiff
|
tree
2019-02-19
Roland Schulz
I
m
prove libs
t
d
++ handl
i
n
g
commit
|
commitdiff
|
tree
2019-02-15
Paul Bauer
Version 2019
.
1
commit
|
commitdiff
|
tree
2019-02-15
Ma
r
k Abraham
Improved diagno
s
tics
w
hen PME cannot run on GPUs
commit
|
commitdiff
|
tree
2019-02-15
Berk Hess
Fix ma
s
s
D
elta H do
u
b
l
e cou
n
ting
commit
|
commitdiff
|
tree
2019-02-15
Szilárd Pál
l
Exte
n
d per
f
orma
n
ce cons
i
derations on bonded offl
o
ad
commit
|
commitdiff
|
tree
2019-02-13
S
z
ilár
d
Páll
Minor
r
efa
c
torin
g
i
n
md
r
unn
n
e
r
commit
|
commitdiff
|
tree
2019-02-12
S
z
i
lárd Páll
Minor refacto
r
of
g
p
u
i
d / task
m
app
i
ng
p
a
r
s
ing
commit
|
commitdiff
|
tree
2019-02-12
P
a
u
l
Bauer
Refactor speci
a
l bonds
commit
|
commitdiff
|
tree
2019-02-12
Paul
Ba
u
er
R
efactor t
_
r
b
onded an
d
t_rb
o
n
deds
commit
|
commitdiff
|
tree
2019-02-12
Chris
t
ian Blau
3
x3 matrices
commit
|
commitdiff
|
tree
2019-02-12
Mark Ab
r
aham
Remove g
m
x::Regex
commit
|
commitdiff
|
tree
2019-02-09
Paul Bau
e
r
Change nightly matrix label to not us
e
hwloc
commit
|
commitdiff
|
tree
2019-02-08
Mark A
b
raham
Reform energy output tests
commit
|
commitdiff
|
tree
2019-02-02
Rol
a
nd
S
chulz
R
e
move
reliance o
n
inco
n
sistent
cma
k
e fea
t
ure te
s
ting
commit
|
commitdiff
|
tree
2019-01-29
Roland
S
chulz
Ad
d
c
m
ake C++14 f
e
ature
check
commit
|
commitdiff
|
tree
2019-01-26
Rolan
d
Sch
u
lz
F
ix misc cl
a
n
g warnings
commit
|
commitdiff
|
tree
2019-01-25
Berk Hess
F
ix LINCS bug
f
rom recent comm
i
t 21
1
0
39
f
c
commit
|
commitdiff
|
tree
2019-01-25
Roland Schulz
Work-around
f
o
r
ICC b
u
g in
simd-tes
t
s
commit
|
commitdiff
|
tree
2019-01-23
Rol
a
nd
S
chulz
M
e
rge re
l
ease-
2
019
into master
commit
|
commitdiff
|
tree
next