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PME-gather: make variables local and const
2017-07-11
Rola
n
d Sch
u
lz
PME-gather: ma
k
e v
a
riables local
a
n
d const
commit
|
commitdiff
|
tree
2017-07-11
Teemu Murtola
Support scoped key-value tree
transfor
m
rules
commit
|
commitdiff
|
tree
2017-07-07
Mar
k
Abraham
Refa
c
to
r
erro
r
handling in init_
g
p
u
commit
|
commitdiff
|
tree
2017-07-04
Ma
r
k Abraham
Clean up pi
c
k_nbnxn_resour
c
es
commit
|
commitdiff
|
tree
2017-07-01
Mark Abraha
m
Clean
e
d up GPU emulation lo
g
i
c
commit
|
commitdiff
|
tree
2017-06-30
T
e
e
m
u
Murt
o
la
Fix boolean seria
l
i
z
a
t
ion
commit
|
commitdiff
|
tree
2017-06-30
Teemu Murto
l
a
Extend k
e
y
-
va
l
ue
tree
comparison and
t
e
sts
commit
|
commitdiff
|
tree
2017-06-28
Mark Abraham
Cle
a
ned up high-le
v
el
b
oolean v
a
riable namin
g
commit
|
commitdiff
|
tree
2017-06-28
Mark
Abraham
Merge
branch
release-2
0
1
6
commit
|
commitdiff
|
tree
2017-06-27
Teem
u
M
u
rtola
Do not use c
o
nf-man
.
py for non-manpage
d
oc b
u
ilds
commit
|
commitdiff
|
tree
2017-06-27
Mark Abraham
Min
o
r improv
e
ments to
t
est config
s
commit
|
commitdiff
|
tree
2017-06-26
Erik Lindahl
Fix ARM NEON
simd debug builds
commit
|
commitdiff
|
tree
2017-06-26
Szil
á
rd Páll
Add ARM_NEO
N
_ASI
M
D post-submit tes
t
commit
|
commitdiff
|
tree
2017-06-26
Jiri Kraus
Up
d
a
t
ed applic
a
ti
o
n clock h
a
ndling on Pascal+ GPUs
commit
|
commitdiff
|
tree
2017-06-22
M
ark Abraham
Consolidated logi
c
for choosing numb
e
r of
thread-MPI
.
.
.
commit
|
commitdiff
|
tree
2017-06-22
Mark Ab
r
aham
Replace misn
a
med nbnxn_gp
u
_
accele
r
ation_supported
commit
|
commitdiff
|
tree
2017-06-22
Mark Abraham
Consolidate and fix
logic for mdrun
-
nb and
-gp
u
id
commit
|
commitdiff
|
tree
2017-06-21
Szilárd Páll
R
e-ena
b
le lost DD
wa
r
nin
g
+ minor
c
ode m
o
dernization
commit
|
commitdiff
|
tree
2017-06-21
Mark Abrah
a
m
Reform ngpu variable
commit
|
commitdiff
|
tree
2017-06-21
M
a
r
k
Abr
a
ham
Re
m
ove bUserSetGpuIds field
commit
|
commitdiff
|
tree
2017-06-12
Mark A
b
raham
Move gmx_parse_gpu_i
d
ou
t
of ch
e
cki
n
g
function
commit
|
commitdiff
|
tree
2017-06-12
Aleksei Iup
i
nov
S
tore a phys
i
cal no
d
e communicator
i
n
t_commrec
commit
|
commitdiff
|
tree
2017-06-11
M
ag
n
us Lundb
o
rg
Upda
t
ed TNG t
o
version 1
.
8
commit
|
commitdiff
|
tree
2017-05-31
Mark Abra
h
a
m
New quot
e
commit
|
commitdiff
|
tree
2017-05-29
Teemu Murtol
a
Avoid so
m
e incorrect
b
ehavior with gmx
s
o
l
vate
commit
|
commitdiff
|
tree
2017-05-29
Teemu Murtola
Remove pbcut
i
l <-> mdtypes cyclic depende
n
c
y
commit
|
commitdiff
|
tree
2017-05-29
Vedran Mil
e
tić
Standardize use of |G
r
omacs| in reST
d
ocs
commit
|
commitdiff
|
tree
2017-05-26
Mark Abraham
T
e
s
t in
v
s
i
xthroot functi
o
n
as intended
commit
|
commitdiff
|
tree
2017-05-15
Mark
A
b
raham
Updated
use of compiler specifiers in testing
commit
|
commitdiff
|
tree
2017-05-15
Mark Abraham
Updated use of gcc
-
5 spec
i
fiers
commit
|
commitdiff
|
tree
2017-05-15
Mark Abraham
Update cl
a
ng static an
a
lyzer slave
t
o
use
v
ersion 4
commit
|
commitdiff
|
tree
2017-05-14
M
ark Abraham
Update
cl
a
n
g
-
4
commit
|
commitdiff
|
tree
2017-05-14
Jus
t
i
n
Lemkul
C
l
arific
a
tion
s
to editconf help text
.
commit
|
commitdiff
|
tree
2017-05-14
Justin Le
m
kul
Clari
f
ic
a
tions
to editconf he
l
p tex
t
.
commit
|
commitdiff
|
tree
2017-05-09
Mark Abra
h
a
m
Fi
x
forma
t
ting
o
f MKL c
m
a
ke docs
commit
|
commitdiff
|
tree
2017-05-09
Mark Abraham
Merge branch
r
elease-201
6
commit
|
commitdiff
|
tree
2017-05-09
Mark Ab
r
aham
Cleaned up
m
emory us
a
ge
in gmx
traj
and trjconv
commit
|
commitdiff
|
tree
2017-04-19
Berk Hess
Fix unused SIMD
PME table kerne
l
commit
|
commitdiff
|
tree
2017-04-17
M
a
rk
Abraham
M
i
nor chan
g
e to GPU compatibility
repor
t
i
ng handl
i
ng
commit
|
commitdiff
|
tree
2017-04-17
Mark Abraha
m
Propose
a
p
ost-submi
t
m
at
r
ix
commit
|
commitdiff
|
tree
2017-04-17
T
eemu M
u
r
t
ola
C
ons
i
ste
n
t approach
fo
r
who
l
e-program t
e
sts
commit
|
commitdiff
|
tree
2017-03-31
Mark Abraham
Merge bra
n
c
h
r
e
l
ease-2016
commit
|
commitdiff
|
tree
2017-03-22
Mark Abraham
Add secti
o
n to u
s
er guide for mana
g
ing
simulatio
n
s
commit
|
commitdiff
|
tree
2017-03-17
M
.
Eric Irrgang
A
d
d an e
x
tra
v
erbose
t
a
rget for
d
o
c
s
commit
|
commitdiff
|
tree
2017-03-16
Szilá
r
d Páll
Print code of unknow
n
OpenCL error
commit
|
commitdiff
|
tree
2017-03-14
Mark Abraham
Merge branch rel
e
ase-2016
commit
|
commitdiff
|
tree
2017-03-14
Mark Abr
a
ham
Bumped
versi
o
n t
o
prepare for next patch
re
l
ease
commit
|
commitdiff
|
tree
2017-03-13
Mark Abraham
V
e
rsion 2016
.
3
commit
|
commitdiff
|
tree
2017-03-13
Mark A
b
ra
h
am
M
odernize wr
i
te
_
inpfile
commit
|
commitdiff
|
tree
2017-03-13
Mar
k
Abraham
M
od
e
rnize re
a
d_inpf
i
le
commit
|
commitdiff
|
tree
2017-03-13
Ake Sandgre
n
Fix tune_p
m
e
d
etection of GPU sup
p
ort
commit
|
commitdiff
|
tree
2017-03-13
A
ke Sandgren
Fix spacing i
n
tune_pme cal
l
to thread-mp
i
md
r
un
commit
|
commitdiff
|
tree
2017-03-09
S
zilárd Páll
Fix md
r
un hanging upon
e
x
it with sep PME ranks
commit
|
commitdiff
|
tree
2017-03-07
Mark Abraham
Fix mi
n
or i
s
s
ues
in
g
m
x traj
-av
-
af
commit
|
commitdiff
|
tree
2017-03-04
Teemu Murtola
R
e
move
M
D
Modules us
e
from mdlib
commit
|
commitdiff
|
tree
2017-03-04
David van der Spoel
Removes
rog
u
e
printing to xvg f
i
le in gmx
mind
i
st
commit
|
commitdiff
|
tree
2017-03-04
Teemu Murtola
Split m
d
modu
l
e facets to diffe
r
ent interfaces
commit
|
commitdiff
|
tree
2017-03-04
Mark Abraham
Fi
x
e
s
f
o
r xl
compilers 13
.
1
.
5 o
n
P
ower8
commit
|
commitdiff
|
tree
2017-02-20
Mark Abraham
Ad
d
tests f
o
r o
l
d
gmx
energy functional
i
t
y
commit
|
commitdiff
|
tree
2017-02-17
Mark Abra
h
am
U
se gmx::Mutex
and gmx::lock_gua
r
d to fix some is
s
ues
commit
|
commitdiff
|
tree
2017-02-15
Mark Abraham
Merge branch release-
5
-
1 into release-2
0
16
commit
|
commitdiff
|
tree
2017-02-14
Mar
k
Abraham
R
e
duce
c
o
m
pil
a
t
i
on
coup
l
ing
commit
|
commitdiff
|
tree
2017-02-10
Mar
k
Abraham
Corre
c
t
e
d
output o
f
g
mx
do
_
dssp -sc
commit
|
commitdiff
|
tree
2017-02-09
T
e
emu
Murtola
Multi-ra
n
k th
r
e
ad affinity tests
commit
|
commitdiff
|
tree
2017-02-09
Mark Abraham
Complete the remova
l
of s
t
ateful R
N
G
commit
|
commitdiff
|
tree
2017-02-09
Mark Abraham
Improved sta
t
e_
c
hange_natoms and used it mor
e
commit
|
commitdiff
|
tree
2017-02-09
Teem
u
Mur
t
ola
D
ocument key-value tr
e
e transf
o
rms a
n
d improv
e
checks
commit
|
commitdiff
|
tree
2017-02-08
Mark Abraham
Extend seria
l
i
z
atio
n
to gmx_
i
nt6
4
_t
commit
|
commitdiff
|
tree
2017-02-08
Teemu Murtol
a
Generic KeyValueTree broadcas
t
commit
|
commitdiff
|
tree
2017-02-08
Teemu Mur
t
o
l
a
Generic gmx che
c
k i
m
p
l
e
ment
a
tion with
K
e
y
ValueTree
commit
|
commitdiff
|
tree
2017-02-08
T
eem
u
Murt
o
la
Gener
i
c gmx d
u
m
p impl
e
mentation for KeyValueT
r
ee
commit
|
commitdiff
|
tree
2017-02-08
Teem
u
Murt
o
la
Generic tpr
handling for ele
c
tri
c
fi
e
ld
commit
|
commitdiff
|
tree
2017-02-08
Ale
k
s
ei Iupinov
PME for
c
e
g
ath
e
ring tests
commit
|
commitdiff
|
tree
2017-02-08
Aleksei Iupinov
Fi
x
inv
a
li
d
tr
i
clinic
box
i
n th
e
P
M
E test data
commit
|
commitdiff
|
tree
2017-02-08
Mar
k
Abraham
Giv
e
MDM
o
d
u
les
r
esponsibility for option handling
commit
|
commitdiff
|
tree
2017-02-07
Ve
d
ran Mil
e
t
i
ć
Do
c
ument r
u
nnin
g
Clan
g
s
t
atic
anal
y
z
e
r manually
commit
|
commitdiff
|
tree
2017-02-07
Mark Ab
r
a
h
a
m
Mer
g
e branch release-2016
commit
|
commitdiff
|
tree
2017-02-07
Mark Abraham
Bumped versio
n
to
p
re
p
are for next patch release
commit
|
commitdiff
|
tree
2017-02-07
Mark Abraha
m
Version 2016
.
2
commit
|
commitdiff
|
tree
2017-02-07
Ber
k
Hess
A
d
d mdp
opti
o
n che
c
k with decoupled modes
commit
|
commitdiff
|
tree
2017-02-05
Mark Abra
h
am
Merge branch r
e
lease-5-1 i
n
to rele
a
se-2016
commit
|
commitdiff
|
tree
2017-02-03
Mark Abraham
Remove ty
p
edef struct i
n
so
m
e mdtypes files
commit
|
commitdiff
|
tree
2017-01-31
Mark Abr
a
ham
M
erge br
a
nch
r
elease-5-1 into release-2016
commit
|
commitdiff
|
tree
2017-01-24
Aleksei Iu
p
inov
PME
s
pline co
m
putat
i
on and
charge spreading
t
es
t
s
commit
|
commitdiff
|
tree
2017-01-24
Szilár
d
Páll
Remove unused argument
i
n
G
PU
k
ernels
commit
|
commitdiff
|
tree
2017-01-24
Aleksei Iupinov
Add cons
t
quali
f
ier to s
o
me PME
s
p
r
ead a
r
g
u
m
e
nts
commit
|
commitdiff
|
tree
2017-01-23
Mar
k
Abrah
a
m
Stopped
header f
i
les incl
u
d
i
ng state
.
h
commit
|
commitdiff
|
tree
2017-01-23
D
a
v
id van der Spoel
Added refe
r
ence
f
or dihedral f
u
ncti
o
n
i
n OPLS
.
commit
|
commitdiff
|
tree
2017-01-22
Mark
A
braham
Fixed gmx rmsf -q -oq
.
commit
|
commitdiff
|
tree
2017-01-21
Mark
Abraham
Removed ini
t
_state
commit
|
commitdiff
|
tree
2017-01-20
Berk Hess
Disa
l
low overwriting of dihedral type 9
commit
|
commitdiff
|
tree
2017-01-19
Alekse
i
Iupi
n
ov
PME B-S
p
line modul
i
com
p
utation unit tes
t
commit
|
commitdiff
|
tree
2017-01-19
Berk Hess
F
ix
P
ME order a
n
d grid size checks
commit
|
commitdiff
|
tree
2017-01-18
R
o
land Schulz
Add Al
i
gnedA
r
ray
commit
|
commitdiff
|
tree
2017-01-14
Mark
A
braham
Mer
g
e br
a
nch re
l
ease-201
6
commit
|
commitdiff
|
tree
2017-01-06
Mark
A
b
raham
Docum
e
nt
ISerializer class
commit
|
commitdiff
|
tree
2017-01-05
Rolan
d
Schulz
Fix
uniti
a
l
i
ze
d
me
m
or
y
access
commit
|
commitdiff
|
tree
2017-01-04
Mark
Abraha
m
S
top trying to use objdump --reloc on Mac
commit
|
commitdiff
|
tree
2017-01-04
Mark Abraham
Fix documenta
t
ion of
O
ptionsV
i
sitor
commit
|
commitdiff
|
tree
2017-01-03
Mar
k
Abraham
Me
r
ge
bran
c
h
release-5-1 into release-20
1
6
commit
|
commitdiff
|
tree
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