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Enable group-scheme SIMD kernels on recent AVX extensions
2017-04-06
Teemu Murtola
Fix memory access issues in gmx
s
olvat
e
commit
|
commitdiff
|
tree
2017-03-11
T
e
e
mu Mur
t
ola
Upd
a
te copyright
year for gmx -version
commit
|
commitdiff
|
tree
2016-12-10
Teemu M
u
rtola
Build scripts fo
r
improved r
e
lease workflow
commit
|
commitdiff
|
tree
2016-12-08
Teem
u
Murtola
F
i
x po
s
sible memory error with lon
g
s
elections
commit
|
commitdiff
|
tree
2016-12-07
T
eemu Murtola
Fix
u
s
e
of
p
osition
variables with plus/merge
commit
|
commitdiff
|
tree
2016-11-29
T
e
e
m
u Mur
t
ola
A
d
dit
i
onal s
e
l
ection
h
elp
commit
|
commitdiff
|
tree
2016-10-05
Teemu Murtola
Me
r
g
e "
M
erge branc
h
release-5-1 int
o
release-2
0
1
6
"
.
.
.
commit
|
commitdiff
|
tree
2016-09-24
T
ee
m
u Murtola
Fi
x
default ni
c
e level in md
r
un-only build
commit
|
commitdiff
|
tree
2016-08-04
Te
e
mu Murtola
F
i
x
/
impr
o
ve d
o
c links
i
n temp
l
a
te/README
commit
|
commitdiff
|
tree
2016-07-07
T
e
e
mu
M
urto
l
a
Change h
a
ndling
fo
r
m
i
ssing
r
el
e
ng d
o
cs
commit
|
commitdiff
|
tree
2016-05-31
T
eemu Murtola
Improve
mak
e
_ndx
h
e
l
p
t
ext
commit
|
commitdiff
|
tree
2016-05-17
Teemu
M
urtola
Fix some thread affin
i
ty case
s
commit
|
commitdiff
|
tree
2016-05-10
Teemu Murtol
a
Additio
n
al Jenkins
documentation
commit
|
commitdiff
|
tree
2016-05-10
Te
e
mu Mu
r
t
ola
Include re
l
eng documentation to dev
e
l
op
e
r gui
d
e
commit
|
commitdiff
|
tree
2016-05-08
Teemu Mu
r
tola
Support for Open
C
L CI builds
commit
|
commitdiff
|
tree
2016-05-05
Teemu
M
u
rtola
M
e
rge
b
ranch relea
s
e-
5
-1
commit
|
commitdiff
|
tree
2016-05-05
Teemu
Murtola
M
a
ke
Sphi
n
x bu
i
ld sil
e
nt for versio
n
1
.
3
+
commit
|
commitdiff
|
tree
2016-05-03
Teem
u
Mur
t
o
l
a
Mark optional input/out
p
u
t files in
gmx ord
e
r
commit
|
commitdiff
|
tree
2016-04-28
T
eemu Murtol
a
Use HardwareTo
p
ology to set nthreads
_
h
w_ava
i
l
commit
|
commitdiff
|
tree
2016-04-28
Teemu
Murtola
Remove gmx_hw_info
_
t::n
c
ore
commit
|
commitdiff
|
tree
2016-04-27
T
eemu Murtola
Improve
release workflow testi
n
g
commit
|
commitdiff
|
tree
2016-04-27
Te
e
mu Murto
l
a
Disa
b
le
multiple
ranks for non-MPI uni
t
test
s
commit
|
commitdiff
|
tree
2016-04-27
Teemu Murtola
Fix issue
s
w
i
t
h failin
g
thread affi
n
ity setting
commit
|
commitdiff
|
tree
2016-04-27
Teemu Mur
t
ola
Merge
"Merge branch release-5-1"
commit
|
commitdiff
|
tree
2016-04-18
Teemu Murtola
Make thre
a
d affinity failures always end up
i
n log
commit
|
commitdiff
|
tree
2016-03-30
Teemu Murtol
a
M
ake includeso
r
ter
.
py
w
ork
wit
h
Doxygen 1
.
8
.
10+
commit
|
commitdiff
|
tree
2016-03-30
Teem
u
Murt
o
la
F
ix error reporting for documentation build
commit
|
commitdiff
|
tree
2016-03-28
T
e
emu Mu
r
t
ola
Mo
r
e support for release workflow
commit
|
commitdiff
|
tree
2016-03-26
Tee
m
u
Murtola
Ignore empty GM
X
LIB
commit
|
commitdiff
|
tree
2016-03-14
Teemu Mu
r
t
o
la
A
dd
tests f
o
r empty
strings in ref
d
ata
commit
|
commitdiff
|
tree
2016-03-13
Tee
m
u Murtola
Support
re
p
lacing
s
olvent in
i
n
sert-mole
c
ules
commit
|
commitdiff
|
tree
2016-02-01
Teemu Murtola
H
andl
e
pdb
i
nfo in AtomsBu
i
l
d
e
r
commit
|
commitdiff
|
tree
2016-01-28
Teem
u
Murto
l
a
Update build scripts to releng changes
commit
|
commitdiff
|
tree
2016-01-24
Tee
m
u Murt
o
l
a
Document limitati
o
ns on
3
2-
b
it Linux
commit
|
commitdiff
|
tree
2016-01-12
Teemu Mur
t
ola
Make
G
MX_MP
I
always defined to 0/1
commit
|
commitdiff
|
tree
2016-01-12
Teemu
Murtola
Move flags
out of t_trxfra
m
e
commit
|
commitdiff
|
tree
2016-01-12
Teemu Mu
r
tola
Remove histori
c
al times from t_trxframe
commit
|
commitdiff
|
tree
2016-01-12
Teemu M
u
rtola
Support pa
s
sing tarball
MD5 for we
b
pa
g
e build
commit
|
commitdiff
|
tree
2016-01-12
Teemu Murtola
Remove
v
m
dplugin f
r
om
t_trxframe
commit
|
commitdiff
|
tree
2016-01-11
Teemu Murtola
Convert more con
f
ig
.
h defines t
o
0/1
commit
|
commitdiff
|
tree
2016-01-10
Teemu Murtola
S
upport traject
o
ry analysis with any atom s
u
bset
commit
|
commitdiff
|
tree
2016-01-10
Teem
u
Murtola
Support fra
m
es
with atom
su
b
sets
in
s
elections
commit
|
commitdiff
|
tree
2016-01-10
Te
e
mu Mur
t
ola
Support
arbitrary
s
u
b
set t
r
a
jec
t
ories in posc
a
l
c
.
*
commit
|
commitdiff
|
tree
2016-01-10
Teemu Murtol
a
Make
fi
l
e
names in fatal error messages more robust
commit
|
commitdiff
|
tree
2016-01-10
Teemu Murtola
Do no
t
wa
r
n
a
bout missing
O
penMP
with
GMX_GPU=OFF
commit
|
commitdiff
|
tree
2016-01-10
Teemu Mu
r
tola
More config
.
h ma
c
ro
s
to 0/1
commit
|
commitdiff
|
tree
2016-01-10
T
eemu Murtola
C
onvert
som
e
conf
i
g
.
h m
a
c
ros to use 0/1
commit
|
commitdiff
|
tree
2016-01-05
Teemu Murtola
Upda
t
e
p
a
ckaging build
commit
|
commitdiff
|
tree
2015-12-31
Te
e
mu Murtola
Report used
define
s
in c
h
e
c
k
-
s
o
urce
commit
|
commitdiff
|
tree
2015-12-29
Teemu M
u
rtola
Packaging b
u
ild script for web
s
ite
commit
|
commitdiff
|
tree
2015-12-29
Teemu Murt
o
la
Redu
c
e inputrec
.
h
dependen
c
ies
commit
|
commitdiff
|
tree
2015-12-27
Tee
m
u Murtola
Improve te
x
t
writin
g
i
n help output
commit
|
commitdiff
|
tree
2015-12-27
Teemu Murt
o
l
a
Source packaging with new rel
e
ng
commit
|
commitdiff
|
tree
2015-12-27
Teem
u
Mu
r
tola
Further vec
.
h
cleanup
commit
|
commitdiff
|
tree
2015-12-26
Teemu Murtola
C
lean u
p
vec
.
h
commit
|
commitdiff
|
tree
2015-12-24
Teemu Murto
l
a
Add fu
n
ctionality to
T
extWrit
e
r
commit
|
commitdiff
|
tree
2015-12-20
Tee
m
u Mu
r
tola
Fix most warnings with Doxygen
1
.
8
.
10
commit
|
commitdiff
|
tree
2015-12-19
Te
e
mu Murto
l
a
Upd
a
t
e versi
o
ning fo
r
new scheme
commit
|
commitdiff
|
tree
2015-12-16
Tee
m
u
M
urto
l
a
M
o
ve c
a
l
cgrid
.
*
t
o fft/
commit
|
commitdiff
|
tree
2015-12-15
Tee
m
u Mur
t
ola
Move main
.
*, sp
l
itter
.
*, gmx_omp_n
t
hreads
.
* to
md
l
i
b
commit
|
commitdiff
|
tree
2015-12-15
Teemu Murt
o
la
Move readinp
.
*
a
nd warn
i
np
.
* t
o
fileio/
commit
|
commitdiff
|
tree
2015-12-15
Teemu Mur
t
ol
a
Move hardware det
e
ction to hardware/
commit
|
commitdiff
|
tree
2015-12-15
T
e
emu Murtola
Move some
mdru
n
code out of gmxlib/
commit
|
commitdiff
|
tree
2015-12-15
Teemu
M
u
rtola
M
ove gpu_ut
i
l
s
e
t
c
.
out
o
f
g
m
x
l
ib
commit
|
commitdiff
|
tree
2015-12-14
Teemu Mu
r
tola
Install baseversion
.
h
commit
|
commitdiff
|
tree
2015-12-12
Teemu M
u
r
t
ola
C
reate separate
m
odul
e
for t
r
ajectory data
commit
|
commitdiff
|
tree
2015-12-12
Teemu Murt
o
la
Mov
e
disre
.
* and orir
e
s
.
*
t
o
list
e
d
-
forces
/
commit
|
commitdiff
|
tree
2015-12-12
T
e
e
m
u Murtola
Move ifunc
.
* to topol
o
gy/
commit
|
commitdiff
|
tree
2015-12-12
Te
e
mu Murto
l
a
Mo
v
e p
u
t
_
atoms
_
in_box_
o
mp() to si
m
_util
.
*
commit
|
commitdiff
|
tree
2015-12-12
Teemu
Murtol
a
Remo
v
e topology -> fileio dependency
commit
|
commitdiff
|
tree
2015-12-11
T
e
e
m
u M
u
r
tol
a
Merge "Merge branch 'ori
g
in/release-5-1'"
commit
|
commitdiff
|
tree
2015-12-09
Te
e
mu Mu
r
tol
a
S
p
l
i
t
t
xtdump
.
*
,
part
2
commit
|
commitdiff
|
tree
2015-12-09
Teemu Murtola
Split txt
d
u
m
p
.
*, part 1
commit
|
commitdiff
|
tree
2015-12-03
T
e
e
m
u
M
urtola
Move strdb
.
* to ut
i
lity/
commit
|
commitdiff
|
tree
2015-12-03
T
eemu Mu
r
to
l
a
Move fi
l
enm
.
* to com
m
andline
commit
|
commitdiff
|
tree
2015-12-02
Teemu Murto
l
a
Split filenm
.
*
commit
|
commitdiff
|
tree
2015-11-30
Teemu Murtola
Remove
t
opol
o
gy -> mdtyp
e
s
dependency
commit
|
commitdiff
|
tree
2015-11-30
Teemu Murtola
Remove obs
o
lete re
f
er
e
n
c
es
to legacy
h
eaders/
commit
|
commitdiff
|
tree
2015-11-30
Teemu Murtola
Merge rem
a
i
ning l
e
gacyhe
a
ders/t
y
pes/ to mdtypes/
commit
|
commitdiff
|
tree
2015-11-30
Tee
m
u
Murt
o
la
Move ifunc
.
h to gmxlib
commit
|
commitdiff
|
tree
2015-11-30
Teemu Mur
t
o
la
Move force_flag
s
.
h to
mdlib
/
commit
|
commitdiff
|
tree
2015-11-30
Teemu
Mur
t
ola
l
i
b
groma
c
s CMak
e
s
o
urce fi
l
e
m
a
n
agement cleanup
commit
|
commitdiff
|
tree
2015-11-30
Teemu Murt
o
la
Move hard
w
are
i
n
f
o st
r
ucts to hardware/
commit
|
commitdiff
|
tree
2015-11-30
Teem
u
Murtol
a
Clean up some se
l
ection c
o
d
e
commit
|
commitdiff
|
tree
2015-11-23
Teem
u
Murt
o
la
Move precision detection sy
m
bo
l
s
t
o baseve
r
sio
n
.
*
commit
|
commitdiff
|
tree
2015-11-22
T
eem
u
Mu
r
to
l
a
Remove c
o
rre
l
a
t
ionfunctions
-
>
md
t
ypes dependency
commit
|
commitdiff
|
tree
2015-11-21
Teemu
Murtol
a
Use v
.
da
t
a() ins
t
ead of &v[0] fo
r
C interop
commit
|
commitdiff
|
tree
2015-11-15
Tee
m
u Mur
t
o
la
Add
En
u
mO
p
tion
wit
h
support for proper enum
t
y
p
es
commit
|
commitdiff
|
tree
2015-11-15
Teemu Murtola
Fix rep
o
rti
n
g of
u
nused
cy
c
le suppressi
o
n
s
commit
|
commitdiff
|
tree
2015-11-14
Te
e
m
u
M
urtola
Move netwo
r
k
.
h
to gmxl
i
b/
commit
|
commitdiff
|
tree
2015-11-14
T
eemu Murtola
Move g
m
x_
g
a2la
.
h to domd
e
c/
commit
|
commitdiff
|
tree
2015-11-13
Teemu M
u
rtola
Rem
o
ve t_com
m
rec
depen
d
ency from cmdlineinit
.
cpp
commit
|
commitdiff
|
tree
2015-11-13
Tee
m
u
Murtola
Move gmx
_
detect_hardware
.
h to g
m
xlib/
commit
|
commitdiff
|
tree
2015-11-13
Teemu
M
ur
t
ol
a
Move nonbonded
.
h to gmxl
i
b/n
o
nbonded
/
commit
|
commitdiff
|
tree
2015-11-13
Teemu Murtola
Let
u
sers build without compiler w
a
rnin
g
s
commit
|
commitdiff
|
tree
2015-11-13
Teemu Mur
t
ola
Merge types/n
s
gr
i
d
.
h into nsgrid
.
h
commit
|
commitdiff
|
tree
2015-11-13
Teemu Murtola
R
e
po
r
t unus
e
d
c
ycle
s
uppressions
commit
|
commitdiff
|
tree
2015-11-11
Teemu
M
urt
o
la
Suppo
r
t inspec
t
in
g
e
xpected error
m
essages in
tests
commit
|
commitdiff
|
tree
2015-11-11
Teemu Murtola
R
e
m
ove
build system for boost
commit
|
commitdiff
|
tree
2015-11-10
Teem
u
Murtola
Re
m
ove remaining boost
d
ependencies
commit
|
commitdiff
|
tree
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