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Stop using hwinfo_g for reporting code
2017-08-04
Mark Abraham
Stop using hwinfo_g
f
or reporting
co
d
e
commit
|
commitdiff
|
tree
2017-08-03
Mark Abraham
Rem
o
ved unused include statements
commit
|
commitdiff
|
tree
2017-08-02
B
e
rk Hess
Clean u
p
ma
t
rix inversion
commit
|
commitdiff
|
tree
2017-08-02
B
e
rk
H
ess
Fix orie
n
t
a
t
ion
rest
r
a
i
nt referen
c
e
commit
|
commitdiff
|
tree
2017-08-02
D
a
vid van der Sp
o
el
Worked around missi
n
g OpenMP i
m
plementation in orires
.
commit
|
commitdiff
|
tree
2017-08-01
Mark Abra
h
am
Introduced
M
d
r
u
n
n
e
r
high-level cla
s
s
commit
|
commitdiff
|
tree
2017-07-28
D
a
vid
v
a
n
der Spo
e
l
Added unit-test for orientation
r
estraints output
.
commit
|
commitdiff
|
tree
2017-07-27
Ma
r
k
Abraham
En
h
a
n
ce cmake a
n
d rel
e
ng handling
o
f
GMX_USE_RDTSCP
commit
|
commitdiff
|
tree
2017-07-27
S
zilárd P
á
ll
Inform users about the end of run DLB state
commit
|
commitdiff
|
tree
2017-07-19
David
v
an de
r
Spoel
R
e
moved unnecessary static decla
r
ations for
c
ommand
.
.
.
commit
|
commitdiff
|
tree
2017-07-14
Mark
A
b
r
a
h
am
Implemented
g
rom
p
p
-po for options-sty
l
e mdp h
a
ndling
commit
|
commitdiff
|
tree
2017-07-14
Mark Abraham
C
lean
u
p
c
m
ake build host detection
commit
|
commitdiff
|
tree
2017-07-13
M
a
r
k
Abr
a
ham
Cle
a
n
up
gmx_mdrun()
commit
|
commitdiff
|
tree
2017-07-13
Mark Abra
h
am
Cleaned up
m
drunner_s
t
a
r
t_
t
hreads
commit
|
commitdiff
|
tree
2017-07-11
R
oland Sc
h
ul
z
PME-gathe
r
: make
variabl
e
s
l
ocal
and
c
onst
commit
|
commitdiff
|
tree
2017-07-11
Tee
m
u
M
urtola
Supp
o
rt
s
c
o
ped key-v
a
lue tree transform rules
commit
|
commitdiff
|
tree
2017-07-07
Mark Abraha
m
Re
f
actor er
r
or
handling i
n
i
n
i
t_gpu
commit
|
commitdiff
|
tree
2017-07-04
Ma
r
k Abraham
Clean
up pi
c
k_nbnxn_res
o
urces
commit
|
commitdiff
|
tree
2017-07-01
Mark Abraham
C
l
ean
e
d up GPU em
u
lation logic
commit
|
commitdiff
|
tree
2017-06-30
Teemu Murtola
Fix boolean se
r
ial
i
zation
commit
|
commitdiff
|
tree
2017-06-30
Teemu Murtola
Extend key-
v
alue tree compari
s
o
n an
d
t
e
sts
commit
|
commitdiff
|
tree
2017-06-28
Mark Abraham
Cl
e
aned up high-
l
evel boolean var
i
able
naming
commit
|
commitdiff
|
tree
2017-06-28
Mark Abraham
Merge branch rel
e
a
s
e-2016
commit
|
commitdiff
|
tree
2017-06-27
Teemu
M
ur
t
ol
a
Do
n
ot use conf-man
.
py for non-manpag
e
doc
b
ui
l
d
s
commit
|
commitdiff
|
tree
2017-06-27
Mark
Abraha
m
M
in
o
r imp
r
ovements to test configs
commit
|
commitdiff
|
tree
2017-06-26
Erik Lindah
l
Fix ARM NEON s
i
m
d
debug builds
commit
|
commitdiff
|
tree
2017-06-26
Szilár
d
Páll
Add
A
RM_N
E
O
N
_ASI
M
D pos
t
-
s
ubmit test
commit
|
commitdiff
|
tree
2017-06-26
Ji
r
i Kraus
Upda
t
ed application clock hand
l
ing on Pasca
l
+ GPUs
commit
|
commitdiff
|
tree
2017-06-22
Ma
r
k
A
b
raha
m
Cons
o
li
d
ated l
o
g
i
c
for choosing number of thread-MPI
.
.
.
commit
|
commitdiff
|
tree
2017-06-22
Mark
A
braham
Repl
a
ce mis
n
amed nbnxn_gpu_acceleration_supported
commit
|
commitdiff
|
tree
2017-06-22
Mark Abraham
Conso
l
idat
e
and fi
x
logic f
o
r mdru
n
-nb and -gpuid
commit
|
commitdiff
|
tree
2017-06-21
Szilá
r
d
P
áll
Re-ena
b
le los
t
DD
wa
r
nin
g
+ minor c
o
de moderniza
t
ion
commit
|
commitdiff
|
tree
2017-06-21
Mark Abraham
Reform ngpu
variable
commit
|
commitdiff
|
tree
2017-06-21
M
ark
A
braham
Remove bUserSetG
p
uIds f
i
eld
commit
|
commitdiff
|
tree
2017-06-12
Mark Abraham
Move gmx_p
a
rse_
g
pu_id out of chec
k
ing func
t
io
n
commit
|
commitdiff
|
tree
2017-06-12
Aleks
e
i
Iupinov
Store a phys
i
cal no
d
e
com
m
unicator in t
_
commrec
commit
|
commitdiff
|
tree
2017-06-11
Magnus Lundborg
Updated TNG to version
1
.
8
commit
|
commitdiff
|
tree
2017-05-31
Mark
A
bra
h
am
New quote
commit
|
commitdiff
|
tree
2017-05-29
T
e
e
mu Murtola
A
void some incorrect behavior with gm
x
s
olvate
commit
|
commitdiff
|
tree
2017-05-29
Teemu Murtola
R
emove
p
bcutil <-
>
mdtypes
cyclic dep
e
n
d
e
ncy
commit
|
commitdiff
|
tree
2017-05-29
Ve
d
ran Mi
l
etić
Sta
n
dar
d
iz
e
use of |Grom
a
c
s
|
i
n reST docs
commit
|
commitdiff
|
tree
2017-05-26
Mark Ab
r
aham
Test invsix
t
hroot funct
i
on a
s
intende
d
commit
|
commitdiff
|
tree
2017-05-15
Mark Abrah
a
m
Updated use of co
m
pile
r
sp
e
cifiers in
t
esting
commit
|
commitdiff
|
tree
2017-05-15
Mark Abraham
Up
d
ated use of gcc
-
5 s
p
ecif
i
ers
commit
|
commitdiff
|
tree
2017-05-15
M
a
rk Abrah
a
m
Update c
l
an
g
static analyzer slave to u
s
e version 4
commit
|
commitdiff
|
tree
2017-05-14
Mark
Abraham
Update
c
lang-4
commit
|
commitdiff
|
tree
2017-05-14
Justin
Lemkul
C
l
arificat
i
ons to editconf help text
.
commit
|
commitdiff
|
tree
2017-05-14
Justin
L
emkul
C
l
arifications t
o
ed
i
tc
o
nf help te
x
t
.
commit
|
commitdiff
|
tree
2017-05-09
Mark Abraha
m
Fix for
m
atting of MK
L
cmake docs
commit
|
commitdiff
|
tree
2017-05-09
M
ark Abraham
M
e
rge branch rele
a
se
-
2016
commit
|
commitdiff
|
tree
2017-05-09
Mark Abraham
Cle
a
ned up memor
y
us
a
ge in gmx traj and trjconv
commit
|
commitdiff
|
tree
2017-04-19
Berk H
e
s
s
Fix unused
S
I
M
D
P
M
E table kernel
commit
|
commitdiff
|
tree
2017-04-17
Mark
Abraham
Minor
change to
G
PU compat
i
bility repo
r
ti
n
g
handling
commit
|
commitdiff
|
tree
2017-04-17
M
a
rk Abraham
Propose a post-
s
ubmit matrix
commit
|
commitdiff
|
tree
2017-04-17
Teemu Murtola
Consistent approach for whole-pr
o
gram
tests
commit
|
commitdiff
|
tree
2017-03-31
Ma
r
k Abraham
M
e
rge
branch r
e
lease-2
0
16
commit
|
commitdiff
|
tree
2017-03-22
Mark
Abraham
Add sect
i
on to user gui
d
e
f
or man
a
ging
sim
u
lations
commit
|
commitdiff
|
tree
2017-03-17
M
.
E
r
ic
I
rrga
n
g
A
d
d an extra verbose tar
g
et
fo
r
docs
commit
|
commitdiff
|
tree
2017-03-16
Szilárd Páll
Pri
n
t c
o
de
o
f unknown Op
e
nCL error
commit
|
commitdiff
|
tree
2017-03-14
Mark Abraham
Mer
g
e branch re
l
e
a
se-2016
commit
|
commitdiff
|
tree
2017-03-14
Mark
Abra
h
a
m
B
umped
v
ersion
t
o prepare for
nex
t
p
atc
h
release
commit
|
commitdiff
|
tree
2017-03-13
Mark Ab
r
aham
Version 20
1
6
.
3
commit
|
commitdiff
|
tree
2017-03-13
Mark
A
braham
Modernize write_
i
npfile
commit
|
commitdiff
|
tree
2017-03-13
Mar
k
Abraham
M
od
e
rn
i
ze read_i
n
p
f
i
l
e
commit
|
commitdiff
|
tree
2017-03-13
A
ke
S
andgren
F
ix tune_pme detection of GPU support
commit
|
commitdiff
|
tree
2017-03-13
Ak
e
Sandgren
Fix spacing
in tune
_
pm
e
call to t
h
re
a
d-
m
p
i m
d
run
commit
|
commitdiff
|
tree
2017-03-09
Szilár
d
Páll
Fix md
r
un hanging upon
e
xi
t
with sep P
M
E ranks
commit
|
commitdiff
|
tree
2017-03-07
Mark Abraham
Fix min
o
r issu
e
s in gmx traj -av -
a
f
commit
|
commitdiff
|
tree
2017-03-04
Teemu
Murtola
Re
m
ove M
D
Module
s
use from m
d
lib
commit
|
commitdiff
|
tree
2017-03-04
David van de
r
S
p
oel
R
emoves rogue printi
n
g to xvg fi
l
e
in gmx mindist
commit
|
commitdiff
|
tree
2017-03-04
Te
e
mu Murtola
Spli
t
md module facets to d
i
f
f
e
rent interf
a
ces
commit
|
commitdiff
|
tree
2017-03-04
Mark
A
braham
Fixes fo
r
x
l compilers 13
.
1
.
5 on Power8
commit
|
commitdiff
|
tree
2017-02-20
M
ark
A
braham
Add tests
for old
gmx energy
functionality
commit
|
commitdiff
|
tree
2017-02-17
Ma
r
k
Ab
r
a
h
am
Use gm
x
:
:
Mutex a
n
d gmx::lock
_
guard to fix some issues
commit
|
commitdiff
|
tree
2017-02-15
Mark Abraha
m
M
erge br
a
nch release-5-1 into release-2016
commit
|
commitdiff
|
tree
2017-02-14
Mar
k
Abraham
R
e
duce compilat
i
on c
o
upling
commit
|
commitdiff
|
tree
2017-02-10
M
a
rk
A
braham
Corrected output o
f
gmx do_d
s
s
p
-
s
c
commit
|
commitdiff
|
tree
2017-02-09
Teemu Mu
r
tola
M
ulti-rank thread
a
ffinity tests
commit
|
commitdiff
|
tree
2017-02-09
Mark Abr
a
h
a
m
C
o
mplet
e
the remo
v
al
o
f
s
tatef
u
l RNG
commit
|
commitdiff
|
tree
2017-02-09
Mark Abraha
m
Imp
r
oved state_chan
g
e_
n
a
toms and us
e
d it more
commit
|
commitdiff
|
tree
2017-02-09
Teemu Murtola
Doc
u
me
n
t key-value tre
e
transforms
a
nd
i
mprove checks
commit
|
commitdiff
|
tree
2017-02-08
Mark
A
braham
Extend
serializ
a
tion to gm
x
_int6
4
_t
commit
|
commitdiff
|
tree
2017-02-08
T
e
emu Murtola
Generic KeyValueTr
e
e broadcast
commit
|
commitdiff
|
tree
2017-02-08
Teemu Mur
t
ola
Ge
n
e
ric
gm
x
check implem
e
n
tation with KeyValueTree
commit
|
commitdiff
|
tree
2017-02-08
T
e
e
mu Murtola
Generic gmx du
m
p
implementation for KeyValueTree
commit
|
commitdiff
|
tree
2017-02-08
Teem
u
M
u
rtola
G
e
n
eric tpr handling for
electric field
commit
|
commitdiff
|
tree
2017-02-08
Aleksei
Iupin
o
v
PME force gathering
tests
commit
|
commitdiff
|
tree
2017-02-08
Ale
k
s
ei
I
u
pinov
Fix invalid
tr
i
clin
i
c b
o
x in the PME test data
commit
|
commitdiff
|
tree
2017-02-08
Mark Abr
a
h
am
Give MDModu
l
es respon
s
ibility for option handling
commit
|
commitdiff
|
tree
2017-02-07
Ved
r
an
M
ilet
i
ć
Docum
e
nt runnin
g
Clang
s
t
atic anal
y
z
er ma
n
u
a
l
l
y
commit
|
commitdiff
|
tree
2017-02-07
M
ark
A
b
r
aham
Merge branch release-20
1
6
commit
|
commitdiff
|
tree
2017-02-07
Ma
r
k Abraham
Bump
e
d
v
ersion to
p
r
epare fo
r
nex
t
patch
r
ele
a
se
commit
|
commitdiff
|
tree
2017-02-07
M
ar
k
Abraha
m
V
e
rsion 2016
.
2
commit
|
commitdiff
|
tree
2017-02-07
Berk Hess
Add mdp optio
n
check with decoup
l
ed
modes
commit
|
commitdiff
|
tree
2017-02-05
Mark A
b
r
aha
m
Merge
b
ranch rel
e
a
se-5-1 into releas
e
-2016
commit
|
commitdiff
|
tree
2017-02-03
Mark Abraham
R
e
move t
y
pe
d
ef stru
c
t
i
n some mdtyp
e
s
f
iles
commit
|
commitdiff
|
tree
2017-01-31
M
a
rk Abraham
Merge br
a
nch release
-
5-1 into release-2016
commit
|
commitdiff
|
tree
2017-01-24
A
l
e
ksei Iupi
n
ov
PME spline computa
t
ion and cha
r
ge
s
prea
d
ing tes
t
s
commit
|
commitdiff
|
tree
2017-01-24
Szilár
d
Páll
Remove unused argument in
GPU kernels
commit
|
commitdiff
|
tree
2017-01-24
Aleksei I
u
p
i
n
o
v
Add const qualifier to some PME spr
e
ad arguments
commit
|
commitdiff
|
tree
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