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Fix specification for gcc-6
2017-06-28
Mark Abraham
F
i
x
s
peci
f
ication for gcc-6
commit
|
commitdiff
|
tree
2017-06-27
Mark Abr
a
ham
Mino
r
im
p
rovemen
t
s to test configs
commit
|
commitdiff
|
tree
2017-05-29
Ved
r
an Mi
l
etić
Sta
n
dardize use
o
f
|Gromacs| in reST docs
commit
|
commitdiff
|
tree
2017-05-26
Mark A
b
raham
Test invsixthroot
f
unction as intende
d
commit
|
commitdiff
|
tree
2017-05-15
Mark A
b
raham
U
p
dated use
of gcc-5
s
peci
f
ie
r
s
commit
|
commitdiff
|
tree
2017-05-14
Justin Lem
k
ul
C
l
arificat
i
ons to editconf hel
p
text
.
commit
|
commitdiff
|
tree
2017-05-09
Mark A
b
ra
h
am
Fi
x
forma
t
ting of MKL cmak
e
docs
commit
|
commitdiff
|
tree
2017-04-19
B
e
r
k
Hess
Fix unused SIMD PME table
k
e
r
nel
commit
|
commitdiff
|
tree
2017-04-17
Mark
Abraham
P
r
opose
a post-submit matrix
commit
|
commitdiff
|
tree
2017-03-22
Mark Abraham
Add
s
ectio
n
to user guide for m
a
naging
s
imulations
commit
|
commitdiff
|
tree
2017-03-14
Mark Ab
r
a
ham
Bumped
version to prepare
f
o
r
n
ext patch r
e
lease
commit
|
commitdiff
|
tree
2017-03-13
Mark Ab
r
aham
Version 2016
.
3
commit
|
commitdiff
|
tree
2017-03-13
Ake Sandgren
Fix tun
e
_pme de
t
ection of GPU
support
commit
|
commitdiff
|
tree
2017-03-13
Ake Sand
g
ren
Fix spacin
g
in
tune_pme call to thread-mpi mdru
n
commit
|
commitdiff
|
tree
2017-03-09
Szilár
d
P
á
ll
Fix mdrun h
a
nging upon exit with sep PME ra
n
ks
commit
|
commitdiff
|
tree
2017-03-07
Mark
A
brah
a
m
Fix m
i
n
o
r issu
e
s in gmx traj -
a
v -af
commit
|
commitdiff
|
tree
2017-03-04
Dav
i
d
v
an der Spoel
Removes rog
u
e
printing to xvg file in
g
mx
mindist
commit
|
commitdiff
|
tree
2017-03-04
Mark Abraham
Fixes for xl compile
r
s
13
.
1
.
5 on Power8
commit
|
commitdiff
|
tree
2017-02-15
M
a
r
k
A
braham
M
erge
branch releas
e
-
5
-
1 in
t
o release-2016
commit
|
commitdiff
|
tree
2017-02-10
M
ark Ab
r
aham
Corrected
o
utput of gmx do_dssp
-
sc
commit
|
commitdiff
|
tree
2017-02-07
Vedran Mil
e
t
i
ć
D
o
cu
m
ent r
u
nning Clang static anal
y
ze
r
ma
n
ually
commit
|
commitdiff
|
tree
2017-02-07
Mark Abraham
Bumped vers
i
on to prepare for next
p
atc
h
release
commit
|
commitdiff
|
tree
2017-02-07
M
a
rk Abraham
Version
2
0
16
.
2
commit
|
commitdiff
|
tree
2017-02-07
Berk Hess
A
d
d
m
dp option check w
i
t
h
decoup
l
ed modes
commit
|
commitdiff
|
tree
2017-02-05
Mark Abrah
a
m
Merge branch release-5-
1
in
t
o
rel
e
ase-2
0
16
commit
|
commitdiff
|
tree
2017-01-31
M
ark A
b
r
aham
Merge branch rel
e
ase-5
-
1
into
r
e
lease-2
0
1
6
commit
|
commitdiff
|
tree
2017-01-22
Mark Abra
h
am
Fixed gmx rmsf -q -oq
.
commit
|
commitdiff
|
tree
2017-01-20
B
e
rk Hess
Disallow ove
r
w
r
iting
of dihedral
t
y
pe 9
commit
|
commitdiff
|
tree
2017-01-04
Mark Abraham
St
o
p t
r
y
i
ng
to use objdum
p
--reloc on Mac
commit
|
commitdiff
|
tree
2017-01-03
Mark Abraham
Merge branch releas
e
-
5
-
1
into release-2016
commit
|
commitdiff
|
tree
2016-12-20
Mark
A
braham
C
o
rrecte
d
d
o
c
u
mentat
i
on about
ei
g
e
nv
a
lue
handling
commit
|
commitdiff
|
tree
2016-12-10
Teemu
M
ur
t
o
l
a
Build s
c
ripts for improved
release workflow
commit
|
commitdiff
|
tree
2016-12-09
Szilárd Pá
l
l
Turn off
h
wloc suppor
t
whe
n
static lib f
o
u
n
d
commit
|
commitdiff
|
tree
2016-12-08
T
e
emu
M
urtola
Fix possible memory err
o
r with lo
n
g sel
e
ctions
commit
|
commitdiff
|
tree
2016-12-07
T
eemu Murto
l
a
Fix use of position varia
b
les wit
h
plus/merge
commit
|
commitdiff
|
tree
2016-12-07
M
a
rk
A
br
a
ham
Fix
memory ha
n
dlin
g
in gmx dump of TNG files
commit
|
commitdiff
|
tree
2016-12-05
Mark Abra
h
am
Rem
o
ve undue narrowing of integer
in TN
G
reading
commit
|
commitdiff
|
tree
2016-12-01
Mark Abraha
m
Fix minor trjconv bug
commit
|
commitdiff
|
tree
2016-11-16
Carsten Kutzner
Increased the
def
a
u
l
t reset step to 1500 in gmx
t
une_pme
commit
|
commitdiff
|
tree
2016-11-08
Dan Horák
Fix x86
cond
i
t
i
onal
commit
|
commitdiff
|
tree
2016-10-28
Mark Abraham
Bumped
v
ersi
o
n
to prepar
e
f
o
r next p
a
tch releas
e
commit
|
commitdiff
|
tree
2016-10-28
Mark
Abraham
V
ersio
n
2016
.
1
commit
|
commitdiff
|
tree
2016-10-28
B
er
k
He
s
s
DLB can
n
ow turn off, when slower
commit
|
commitdiff
|
tree
2016-10-28
Szilárd Páll
GPU-relat
e
d ad
d
itions t
o
the instal
l
/user guid
e
commit
|
commitdiff
|
tree
2016-10-28
Berk Hess
Fix DLB timing with
C
UDA and
O
penCL
commit
|
commitdiff
|
tree
2016-10-27
Szilá
r
d Páll
Make -cl-f
a
st-rel
a
x
e
d-math default
commit
|
commitdiff
|
tree
2016-10-21
Mark Abrah
a
m
Update install
guide
commit
|
commitdiff
|
tree
2016-10-18
Mark Abraham
Fix SIMD sug
g
es
t
ion for V
M
X
commit
|
commitdiff
|
tree
2016-10-12
Berk
Hess
Fixed print bug in gmx wham
commit
|
commitdiff
|
tree
2016-10-11
Jam
e
s W
.
Barnett
f
ix typo
commit
|
commitdiff
|
tree
2016-10-07
Mark
A
br
a
ham
Add script for
J
enkin
s
regres
s
i
ontest
u
p
d
at
e
j
ob
commit
|
commitdiff
|
tree
2016-10-06
Car
l
o
C
amill
o
ni
Al
w
ays update mdatoms wh
e
n doing e
n
er
g
y minimisatio
n
commit
|
commitdiff
|
tree
2016-10-03
Mark
Abraham
Merge branch release-5-1 into releas
e
-2016
commit
|
commitdiff
|
tree
2016-10-03
Mark Abraham
Replace
use o
f
deprecated readdir_r
commit
|
commitdiff
|
tree
2016-09-28
Jochen Hub
F
ixe
d
bug in gmx wham for reading pul
l
x files
.
commit
|
commitdiff
|
tree
2016-09-27
D
a
vid van
de
r
S
p
oel
Fixed
s
c
r
ipt
x
plo
r
2gmx
.
pl to work with GMXD
A
TA
commit
|
commitdiff
|
tree
2016-09-08
M
a
r
k
A
b
r
aham
Merge branch release-5-1 i
n
to relea
s
e-201
6
commit
|
commitdiff
|
tree
2016-09-08
Mark Ab
r
aham
Bumped patch
n
u
m
ber to
p
r
epare
for f
u
ture 5
.
1
.
5 r
e
leas
e
commit
|
commitdiff
|
tree
2016-09-07
Mar
k
Abra
h
a
m
Ver
s
ion 5
.
1
.
4
commit
|
commitdiff
|
tree
2016-09-07
Mark Ab
r
aham
Removed
HIS1
from oplsaa and c
h
armm definitions
commit
|
commitdiff
|
tree
2016-09-06
Ma
r
k
Abra
h
a
m
Work a
r
ound
glibc
2
.
23 with CUDA
commit
|
commitdiff
|
tree
2016-09-02
Berk
Hess
Fix P
a
rrine
l
lo
-
Rahma
n
with
ns
t
p
couple>1
commit
|
commitdiff
|
tree
2016-08-30
Berk Hess
Make
vi
r
ial reproducible
commit
|
commitdiff
|
tree
2016-08-15
Mark Abra
h
am
Fixe
s
f
or BG/Q plat
f
orm files and install guide
commit
|
commitdiff
|
tree
2016-08-15
Berk Hess
Reduce FE pair-lis
t
memory usage
commit
|
commitdiff
|
tree
2016-08-12
Mark Abraham
Bu
m
p n
u
mber to pr
e
pare fo
r
first patch r
e
le
a
se
commit
|
commitdiff
|
tree
2016-08-04
Mark Abraham
Versi
o
n
2
0
1
6
commit
|
commitdiff
|
tree
2016-08-03
David va
n
der Spoel
Th
r
e
e ne
w
q
uo
t
es
.
commit
|
commitdiff
|
tree
2016-08-03
Vedr
a
n
Miletić
Use
o
nly l
e
g
a
l
charact
e
rs in
OpenCL
cache
filen
a
me
commit
|
commitdiff
|
tree
2016-07-29
Mark A
b
raham
Improve
h
a
ndlin
g
of
gm
o
c
k
a
nd gcc6
commit
|
commitdiff
|
tree
2016-07-29
Mar
k
Abraham
Merge branch re
l
e
a
s
e
-5-1
i
nto
r
ele
a
se-201
6
commit
|
commitdiff
|
tree
2016-07-29
David van der Spoel
Fixe
s
inco
r
rect
c
har
g
es in OPLS/AA-L
f
or HISD
a
nd HISE
commit
|
commitdiff
|
tree
2016-07-28
Mark Abraha
m
Add toolchain flag
s
for S
S
E2 compilation
commit
|
commitdiff
|
tree
2016-07-21
Mark
Abr
a
ha
m
B
um
p
ed pat
c
h n
u
mber to prepare
f
or futu
r
e 5
.
1
.
4
r
elease
commit
|
commitdiff
|
tree
2016-07-14
Mar
k
Abra
h
am
Fi
x
iss
u
es with us
i
ng int for
n
umbe
r
of steps
commit
|
commitdiff
|
tree
2016-07-13
Mark Abrah
a
m
Version 5
.
1
.
3
commit
|
commitdiff
|
tree
2016-07-12
Mark
Abraham
Fix trr magic
n
u
mber reading
commit
|
commitdiff
|
tree
2016-07-11
Mark Ab
r
aha
m
Fix gmx mdru
n
-membed
-
ntmpi -1
commit
|
commitdiff
|
tree
2016-07-11
Erik Lindahl
F
i
x m
e
mbed
wi
t
h
p
artial revert of 29943f
commit
|
commitdiff
|
tree
2016-07-11
M
ichael S
h
irts
Fix
f
o
r incorrect
l
y
s
e
tting expanded ensemble when
.
.
.
commit
|
commitdiff
|
tree
2016-07-11
Ma
r
k Abraham
Fix
regress
i
ontest
downlo
a
d md5
s
um
commit
|
commitdiff
|
tree
2016-07-09
Mark Abraha
m
First
2
016 release candid
a
te
commit
|
commitdiff
|
tree
2016-07-09
Erik
L
indahl
Hardwa
r
e
d
e
t
ection
clean-
u
p and pre/post-p
r
ocessing
commit
|
commitdiff
|
tree
2016-07-08
Jochen Hu
b
Up
d
at
e
d g_wham for the new pull set
u
p
commit
|
commitdiff
|
tree
2016-07-08
Mark Abraham
Me
r
ge branch rele
a
se-5-1 into rele
a
se-2016
commit
|
commitdiff
|
tree
2016-07-08
Dav
i
d
v
an
d
er Spoel
Introduce fat
a
l error
for too few
f
ram
e
s i
n
g
mx dos
.
commit
|
commitdiff
|
tree
2016-07-08
Mark Abra
h
am
Simplify SIMD compiler
f
lag construction
commit
|
commitdiff
|
tree
2016-07-08
Er
i
k Lindahl
Add detectio
n
for ARMv7 cy
c
le c
o
unter support
commit
|
commitdiff
|
tree
2016-07-07
M
ark Ab
r
aham
Mov
e
consist
e
ncy c
h
eck f
o
r n
u
mber of t
h
reads
commit
|
commitdiff
|
tree
2016-07-04
Mark Abraham
Fixes for Power7 big-e
n
dian
commit
|
commitdiff
|
tree
2016-07-04
Szilárd Páll
Disable
NVID
I
A JIT
c
a
ch
e
w
i
th Op
e
nCL
commit
|
commitdiff
|
tree
2016-06-30
Mark Abraham
Merge branch rele
a
se-5-1
i
nto r
e
l
e
ase-2016
commit
|
commitdiff
|
tree
2016-06-29
Mark Abraham
Refactor s
y
sconf check
i
ng
commit
|
commitdiff
|
tree
2016-06-29
Mark Abraham
Work
a
ro
u
n
d
gl
i
bc 2
.
2
3 with CUDA
commit
|
commitdiff
|
tree
2016-06-28
B
e
rk Hess
Pr
o
pe
r
ly reset CUDA app
l
ication clocks
commit
|
commitdiff
|
tree
2016-06-28
Ma
r
k Abraham
Up
d
ate to
i
nclude a gcc 6
.
1 c
o
nf
i
g
urati
o
n
commit
|
commitdiff
|
tree
2016-06-28
Mark Abraham
Fix S
I
MD co
n
figurat
i
on managemen
t
commit
|
commitdiff
|
tree
2016-06-27
M
a
rk Abraham
Removed
unnece
s
sary in
t
er
-
simulation signa
l
lin
g
commit
|
commitdiff
|
tree
2016-06-27
Berk Hess
Use sysc
o
n
f(_SC_NPRO
C
ESS
O
RS_ON
L
N)
commit
|
commitdiff
|
tree
2016-06-27
Mark Abr
a
ham
Merg
e
b
ranc
h
releas
e
-5-1
into release-20
1
6
commit
|
commitdiff
|
tree
next