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Removed unused include statements
2017-08-03
M
ark Abraham
Removed unused include state
m
ents
commit
|
commitdiff
|
tree
2017-08-02
Berk Hess
Clean
u
p
matrix inver
s
ion
commit
|
commitdiff
|
tree
2017-08-02
Berk Hess
Fix
o
ri
e
ntation restrain
t
re
f
erence
commit
|
commitdiff
|
tree
2017-08-02
Davi
d
van
de
r
Spoel
Work
e
d around
m
issing OpenMP i
m
plem
e
ntat
i
on in orires
.
commit
|
commitdiff
|
tree
2017-08-01
Mark A
b
raham
I
n
tr
o
d
u
ced Mdrunner hi
g
h-level class
commit
|
commitdiff
|
tree
2017-07-28
David van der Sp
o
el
Adde
d
unit-test for orientation restra
i
n
t
s output
.
commit
|
commitdiff
|
tree
2017-07-27
Mark Ab
r
aham
Enhance cmake and re
l
eng handling of
G
M
X_USE_RDTSCP
commit
|
commitdiff
|
tree
2017-07-27
Szilárd P
á
ll
Infor
m
users about
t
he end of run DLB state
commit
|
commitdiff
|
tree
2017-07-19
D
avid
v
an der Spoel
Remo
v
ed unnecessary
s
t
a
ti
c
declarations for command
.
.
.
commit
|
commitdiff
|
tree
2017-07-14
Mark Abra
h
am
Implemen
t
ed
grompp
-
po for
options-style m
d
p h
a
nd
l
i
n
g
commit
|
commitdiff
|
tree
2017-07-14
M
ark A
b
ra
h
a
m
Clean
u
p cmake b
u
ild
h
o
st
detec
t
io
n
commit
|
commitdiff
|
tree
2017-07-13
Mark Abraham
Clean u
p
gmx_mdr
u
n()
commit
|
commitdiff
|
tree
2017-07-13
Mark Abra
h
am
Cleane
d
up
m
drunner_start_thr
e
ads
commit
|
commitdiff
|
tree
2017-07-11
Ro
l
and S
c
hulz
PME-gather: make variables local and const
commit
|
commitdiff
|
tree
2017-07-11
Teemu Murtol
a
S
u
pport scoped k
e
y-va
l
ue tree
transform ru
l
e
s
commit
|
commitdiff
|
tree
2017-07-07
Mark Abraham
Re
f
a
cto
r
err
o
r han
d
lin
g
in
i
nit_gpu
commit
|
commitdiff
|
tree
2017-07-04
Mark Abr
a
ham
Clean up pick_
n
b
n
x
n
_resources
commit
|
commitdiff
|
tree
2017-07-01
M
a
rk Abr
a
h
a
m
Cleane
d
up
GPU emulatio
n
l
o
g
ic
commit
|
commitdiff
|
tree
2017-06-30
Te
e
m
u
Murtola
Fix boolean serializati
o
n
commit
|
commitdiff
|
tree
2017-06-30
Te
e
mu Murt
o
la
Exte
n
d
key-va
l
u
e tree compar
i
s
o
n an
d
tests
commit
|
commitdiff
|
tree
2017-06-28
Mark A
b
raham
Cleaned up hi
g
h-level b
o
olean variab
l
e naming
commit
|
commitdiff
|
tree
2017-06-28
Ma
r
k A
b
r
a
ham
Merge b
r
anch release-2016
commit
|
commitdiff
|
tree
2017-06-27
Teemu Murtola
Do not use conf-ma
n
.
py
for non-manpage
doc
b
uilds
commit
|
commitdiff
|
tree
2017-06-27
Ma
r
k
Ab
r
a
ham
Minor
improvements to
test configs
commit
|
commitdiff
|
tree
2017-06-26
Erik Lind
a
h
l
Fix ARM NE
O
N
simd deb
u
g
b
u
il
d
s
commit
|
commitdiff
|
tree
2017-06-26
Szilá
r
d
P
áll
Add AR
M
_NEON_ASIMD post-
s
u
b
mit test
commit
|
commitdiff
|
tree
2017-06-26
Jiri K
r
aus
Updated application
clock han
d
ling on Pascal+ GPUs
commit
|
commitdiff
|
tree
2017-06-22
Mark Abrah
a
m
C
o
nsol
i
dated logic for choosing number of thre
a
d-MPI
.
.
.
commit
|
commitdiff
|
tree
2017-06-22
Mark Ab
r
aham
Replace m
i
snamed nbnxn_gpu_acc
e
lera
t
ion
_
support
e
d
commit
|
commitdiff
|
tree
2017-06-22
M
ark Abraha
m
Consolidate
and fix logic
f
or mdrun -nb and -gpuid
commit
|
commitdiff
|
tree
2017-06-21
Szilárd
P
áll
Re-enable l
o
s
t DD warning +
m
i
nor code m
o
dernization
commit
|
commitdiff
|
tree
2017-06-21
Mark Abraha
m
Refo
r
m ngpu variable
commit
|
commitdiff
|
tree
2017-06-21
Mark Abrah
a
m
Remove bUserSetGpuIds f
i
eld
commit
|
commitdiff
|
tree
2017-06-12
M
a
rk Abraham
Mo
v
e gmx_pars
e
_gp
u
_i
d
out of checking function
commit
|
commitdiff
|
tree
2017-06-12
A
le
k
se
i
Iu
p
inov
Store
a
physi
c
a
l
node communic
a
tor
in t_co
m
mrec
commit
|
commitdiff
|
tree
2017-06-11
Magnus Lund
b
org
Upda
t
ed TNG to version 1
.
8
commit
|
commitdiff
|
tree
2017-05-31
Mark Abraham
New q
u
ote
commit
|
commitdiff
|
tree
2017-05-29
Teemu
Murtola
Avoid some
i
ncorrect b
e
havior with g
m
x
solvate
commit
|
commitdiff
|
tree
2017-05-29
Teemu
Murtola
Remov
e
pbc
u
til <-> mdtypes cyclic de
p
endency
commit
|
commitdiff
|
tree
2017-05-29
Vedran Mil
e
tić
S
t
andardize us
e
of
|
Gromacs| in reST d
o
c
s
commit
|
commitdiff
|
tree
2017-05-26
M
a
rk Abraha
m
T
e
st invsixthroot function as intended
commit
|
commitdiff
|
tree
2017-05-15
Mark Abraham
Updated u
s
e of compiler sp
e
cifiers
i
n t
e
sting
commit
|
commitdiff
|
tree
2017-05-15
Ma
r
k Abrah
a
m
U
pdated use of gcc-5 specifiers
commit
|
commitdiff
|
tree
2017-05-15
Mark
A
braham
Upd
a
t
e cla
n
g st
a
tic a
n
alyzer slav
e
t
o use versi
o
n 4
commit
|
commitdiff
|
tree
2017-05-14
Mark Abraham
Upda
t
e clan
g
-
4
commit
|
commitdiff
|
tree
2017-05-14
J
u
s
t
in Lemkul
Clarifications to editconf help
t
ext
.
commit
|
commitdiff
|
tree
2017-05-14
Justin L
e
mkul
Clarifications to ed
i
tconf
h
e
lp te
x
t
.
commit
|
commitdiff
|
tree
2017-05-09
Mark Abraham
F
i
x formatting
o
f MKL cmake docs
commit
|
commitdiff
|
tree
2017-05-09
Mark Abr
a
ham
Me
r
ge branch r
e
le
a
se-201
6
commit
|
commitdiff
|
tree
2017-05-09
Mar
k
A
brah
a
m
Cleaned up memory usag
e
in g
m
x
t
raj and trjco
n
v
commit
|
commitdiff
|
tree
2017-04-19
Ber
k
Hess
F
i
x
u
nused
S
IM
D
PME tabl
e
ker
n
el
commit
|
commitdiff
|
tree
2017-04-17
Mark Abraham
Min
o
r change t
o
GPU c
o
mpatibili
t
y rep
o
rtin
g
handlin
g
commit
|
commitdiff
|
tree
2017-04-17
Mark Abraham
Propose a
p
ost-s
u
bmit ma
t
r
i
x
commit
|
commitdiff
|
tree
2017-04-17
Teemu Mu
r
tola
Consiste
n
t
app
r
o
ach for whole-pro
g
r
a
m tests
commit
|
commitdiff
|
tree
2017-03-31
Mark Abr
a
ham
Merg
e
branch
r
elease-2016
commit
|
commitdiff
|
tree
2017-03-22
Mark Abraham
A
d
d section t
o
us
e
r
g
uide for
m
ana
g
ing sim
u
la
t
ions
commit
|
commitdiff
|
tree
2017-03-17
M
.
Eric
I
r
rga
n
g
A
d
d an ex
t
r
a
v
e
rbose ta
r
get for docs
commit
|
commitdiff
|
tree
2017-03-16
Szilárd Pá
l
l
P
r
int code
o
f unknown Ope
n
C
L
erro
r
commit
|
commitdiff
|
tree
2017-03-14
Mark Abraham
M
erge b
r
anch release-2016
commit
|
commitdiff
|
tree
2017-03-14
Mark
A
b
raham
B
u
mped version to prepare fo
r
n
ext patch release
commit
|
commitdiff
|
tree
2017-03-13
Ma
r
k Abraham
Ve
r
sion 2016
.
3
commit
|
commitdiff
|
tree
2017-03-13
Mark Abraham
Moder
n
ize wri
t
e_inpfile
commit
|
commitdiff
|
tree
2017-03-13
Mark Abraham
M
odernize re
a
d_inpfile
commit
|
commitdiff
|
tree
2017-03-13
Ak
e
S
a
ndgren
Fix t
u
n
e
_pme d
e
te
c
tion of
GPU supp
o
rt
commit
|
commitdiff
|
tree
2017-03-13
Ak
e
Sandgren
Fix spac
i
ng in tune_
p
me call to thr
e
ad-mp
i
mdru
n
commit
|
commitdiff
|
tree
2017-03-09
Szilárd Páll
Fix mdrun hanging u
p
on e
x
it wit
h
sep PME ranks
commit
|
commitdiff
|
tree
2017-03-07
Mark Abraham
F
i
x minor issues in gmx traj
-
av -af
commit
|
commitdiff
|
tree
2017-03-04
Teemu Murt
o
la
Remove MDModules use from mdlib
commit
|
commitdiff
|
tree
2017-03-04
David va
n
d
er Spoel
R
emo
v
es rogue printing to xv
g
file
in g
m
x mindist
commit
|
commitdiff
|
tree
2017-03-04
Teemu
M
urtola
Split md m
o
dule facets to differen
t
interf
a
ces
commit
|
commitdiff
|
tree
2017-03-04
Mark Abraha
m
Fixes
f
or
x
l compiler
s
13
.
1
.
5 on Power
8
commit
|
commitdiff
|
tree
2017-02-20
Mark Abraham
Add t
e
sts for old gmx e
n
ergy
f
unction
a
lity
commit
|
commitdiff
|
tree
2017-02-17
Mark Abraham
Use gm
x
::Mutex and
gmx::lock_gu
a
rd to
f
ix some issues
commit
|
commitdiff
|
tree
2017-02-15
Mark Abraham
Merg
e
branch rele
a
se-5-
1
into
release-2016
commit
|
commitdiff
|
tree
2017-02-14
Mark A
b
raham
Re
d
uce co
m
p
i
la
t
ion coupling
commit
|
commitdiff
|
tree
2017-02-10
Mark
Abrah
a
m
Corrected output of
gmx do_dss
p
-
sc
commit
|
commitdiff
|
tree
2017-02-09
Te
e
mu Murtola
Multi-rank thread a
f
f
inity t
e
sts
commit
|
commitdiff
|
tree
2017-02-09
M
a
r
k Abrah
a
m
C
o
m
p
let
e
th
e
removal
of stateful RNG
commit
|
commitdiff
|
tree
2017-02-09
Mark
A
br
a
ham
Improved state_change_natoms
a
nd used it more
commit
|
commitdiff
|
tree
2017-02-09
T
e
emu Mu
r
tola
Document key-va
l
ue tree transforms and imp
r
ov
e
checks
commit
|
commitdiff
|
tree
2017-02-08
Mark
A
braham
Extend serialization to gmx_int64_
t
commit
|
commitdiff
|
tree
2017-02-08
Teemu Murto
l
a
Generic KeyV
a
lueTree broadcast
commit
|
commitdiff
|
tree
2017-02-08
Teemu Murto
l
a
Generic gmx check implementation with Key
V
alueT
r
ee
commit
|
commitdiff
|
tree
2017-02-08
Teemu Murtola
G
eneric gmx dump
i
mp
l
ementation f
o
r K
e
yV
a
lueTree
commit
|
commitdiff
|
tree
2017-02-08
Te
e
m
u
Murtola
Generic tpr handlin
g
f
or electri
c
f
i
e
ld
commit
|
commitdiff
|
tree
2017-02-08
A
l
eksei Iupinov
PME force g
a
theri
n
g tests
commit
|
commitdiff
|
tree
2017-02-08
Aleks
e
i Iupi
n
ov
Fix inv
a
lid tricl
i
nic
b
ox
i
n t
h
e PME te
s
t
d
ata
commit
|
commitdiff
|
tree
2017-02-08
Mark Abraham
G
i
ve MDModules respons
i
bility for option handling
commit
|
commitdiff
|
tree
2017-02-07
Vedran
M
i
letić
Document running Clang s
t
a
tic anal
y
zer man
u
ally
commit
|
commitdiff
|
tree
2017-02-07
Mar
k
Abraham
Merge bran
c
h release-201
6
commit
|
commitdiff
|
tree
2017-02-07
M
ark Abraham
B
umpe
d
version to pr
e
pare for next pat
c
h
rel
e
ase
commit
|
commitdiff
|
tree
2017-02-07
Ma
r
k Abraham
V
e
rsion 2016
.
2
commit
|
commitdiff
|
tree
2017-02-07
B
e
rk
H
ess
Add md
p
option check wit
h
d
e
cou
p
led
m
o
des
commit
|
commitdiff
|
tree
2017-02-05
Mark Abraham
Merge branch release-5
-
1
i
nt
o
rel
e
ase
-
2016
commit
|
commitdiff
|
tree
2017-02-03
Mark Abraham
Remove t
y
pede
f
s
t
r
u
ct in some mdtypes fi
l
es
commit
|
commitdiff
|
tree
2017-01-31
M
a
r
k
A
braham
Me
r
ge b
r
an
c
h
r
e
le
a
se-5-1
into release-2016
commit
|
commitdiff
|
tree
2017-01-24
A
leksei Iupinov
PME
spline com
p
utation
and charge spre
a
d
i
ng tests
commit
|
commitdiff
|
tree
2017-01-24
Szilárd
Páll
Remove un
u
sed argument in GPU
ke
r
nels
commit
|
commitdiff
|
tree
2017-01-24
Aleks
e
i Iupi
n
ov
A
dd
c
onst qu
a
lifi
e
r to some PME
spread
a
rgumen
t
s
commit
|
commitdiff
|
tree
2017-01-23
Mark Abraham
Stopp
e
d header
files inc
l
udi
n
g state
.
h
commit
|
commitdiff
|
tree
next