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Fix specification for gcc-6
2017-06-28
Mark Abraham
Fix speci
f
i
cation
for
gc
c
-6
commit
|
commitdiff
|
tree
2017-06-27
Mark Abra
h
am
Minor improvements to
te
s
t co
n
figs
commit
|
commitdiff
|
tree
2017-05-29
Vedran Miletić
Sta
n
dardi
z
e
use of |Gr
o
macs| i
n
r
e
S
T
docs
commit
|
commitdiff
|
tree
2017-05-26
Mark
A
b
raham
Tes
t
i
n
vs
i
xthroot function as inte
n
de
d
commit
|
commitdiff
|
tree
2017-05-15
Mark Abrah
a
m
Update
d
use
o
f gc
c
-5 specifi
e
rs
commit
|
commitdiff
|
tree
2017-05-14
J
u
stin
Lemkul
Clar
i
ficati
o
ns to
e
ditconf help text
.
commit
|
commitdiff
|
tree
2017-05-09
M
a
rk Abraha
m
Fix fo
r
matting o
f
M
K
L
c
ma
k
e
d
o
c
s
commit
|
commitdiff
|
tree
2017-04-19
Be
r
k
Hess
Fix unus
e
d S
I
MD PME table ke
r
nel
commit
|
commitdiff
|
tree
2017-04-17
Mark Abraha
m
Propose a po
s
t-submit m
a
trix
commit
|
commitdiff
|
tree
2017-03-22
Mark Abraham
Add s
e
c
t
ion
t
o
user
guide
f
o
r managing
simulatio
n
s
commit
|
commitdiff
|
tree
2017-03-14
Mark A
b
raham
Bumped
v
ersion to pre
p
are for next pa
t
ch release
commit
|
commitdiff
|
tree
2017-03-13
M
ar
k
Abraham
Version
201
6
.
3
commit
|
commitdiff
|
tree
2017-03-13
Ake
S
a
n
dgren
F
ix tune_pme d
e
tecti
o
n of GPU support
commit
|
commitdiff
|
tree
2017-03-13
Ake
Sandg
r
en
Fix spa
c
ing in tune_pme call to thre
a
d-mpi mdrun
commit
|
commitdiff
|
tree
2017-03-09
Szilárd Páll
Fix mdru
n
h
a
n
ging upon exit w
i
th sep PME ranks
commit
|
commitdiff
|
tree
2017-03-07
M
ark
Abraham
Fix minor issues
in gmx
traj -av -af
commit
|
commitdiff
|
tree
2017-03-04
D
avid van der
S
p
o
el
Removes ro
g
ue printing
t
o
xvg file i
n
gmx mindist
commit
|
commitdiff
|
tree
2017-03-04
Mark Abraham
Fixes for x
l
com
p
il
e
r
s
13
.
1
.
5 o
n
P
ower
8
commit
|
commitdiff
|
tree
2017-02-15
Mark Abraham
Merge
br
a
nc
h
r
elea
s
e-5-1 int
o
release-2016
commit
|
commitdiff
|
tree
2017-02-10
Mark Abraham
Corrected ou
t
put of
g
mx
d
o_dssp -sc
commit
|
commitdiff
|
tree
2017-02-07
Vedran
Miletić
Documen
t
runnin
g
C
l
ang st
a
tic analyzer manually
commit
|
commitdiff
|
tree
2017-02-07
Mark
Abraham
Bump
e
d v
e
rsion
t
o pr
e
pare for n
e
xt
patch release
commit
|
commitdiff
|
tree
2017-02-07
Mark Ab
r
aham
Ver
s
ion 2016
.
2
commit
|
commitdiff
|
tree
2017-02-07
Berk Hess
Add mdp
o
ption che
c
k
w
i
th d
e
co
u
pled
modes
commit
|
commitdiff
|
tree
2017-02-05
Mark
A
braham
Merge
branc
h
release-5-1 into re
l
eas
e
-2016
commit
|
commitdiff
|
tree
2017-01-31
Mark Abraham
M
erge b
r
anch release-5-1 into release-2
0
16
commit
|
commitdiff
|
tree
2017-01-22
Mark A
b
r
a
ha
m
F
i
xed gmx r
m
sf -q -oq
.
commit
|
commitdiff
|
tree
2017-01-20
Berk Hess
D
i
sallow ov
e
rwriting of dihedral t
y
p
e
9
commit
|
commitdiff
|
tree
2017-01-04
M
ark Abra
h
am
S
t
op trying to
use objdump --
r
eloc on
Mac
commit
|
commitdiff
|
tree
2017-01-03
Mark Abraham
Merge
b
r
a
nch release-5-1 i
n
to relea
s
e
-
2016
commit
|
commitdiff
|
tree
2016-12-20
Mark
A
braham
Corrected d
o
cument
a
tion abo
u
t eigenva
l
ue ha
n
d
l
ing
commit
|
commitdiff
|
tree
2016-12-10
T
eemu M
u
rtol
a
B
u
ild scripts f
o
r improved release workflow
commit
|
commitdiff
|
tree
2016-12-09
Szi
l
á
r
d
Páll
Tu
r
n off hwloc support w
h
en
static lib found
commit
|
commitdiff
|
tree
2016-12-08
Teemu Murtola
Fix
possible mem
o
ry
e
rror wit
h
long
s
e
l
e
c
t
ions
commit
|
commitdiff
|
tree
2016-12-07
Teemu
M
u
rtola
Fi
x
u
se of po
s
itio
n
var
i
ables wit
h
plus/merge
commit
|
commitdiff
|
tree
2016-12-07
M
a
rk
Abraham
Fix memor
y
handling in
g
mx dum
p
o
f
TNG
file
s
commit
|
commitdiff
|
tree
2016-12-05
Mark Abraham
Remove
u
ndue narrowing of inte
g
er in TN
G
reading
commit
|
commitdiff
|
tree
2016-12-01
M
a
r
k Abraham
F
i
x minor trj
c
onv bug
commit
|
commitdiff
|
tree
2016-11-16
C
a
rsten Kutzner
Increas
e
d the d
e
fault res
e
t
st
e
p to
1500 in gmx tune_pme
commit
|
commitdiff
|
tree
2016-11-08
Dan Horák
Fix x86
c
ondi
t
i
onal
commit
|
commitdiff
|
tree
2016-10-28
Mark Abrah
a
m
Bu
m
p
ed version to pre
p
are
f
or next
patch release
commit
|
commitdiff
|
tree
2016-10-28
Mark
Abr
a
ham
Ver
s
ion 2016
.
1
commit
|
commitdiff
|
tree
2016-10-28
Berk H
e
ss
DLB can now
turn off
,
when slower
commit
|
commitdiff
|
tree
2016-10-28
Szilárd P
á
l
l
GPU-related additions to the install/user gu
i
de
commit
|
commitdiff
|
tree
2016-10-28
B
e
rk Hess
Fix DLB
t
imin
g
with CUDA and O
p
enCL
commit
|
commitdiff
|
tree
2016-10-27
Szilárd Pál
l
Mak
e
-cl-fast
-
relax
e
d-math default
commit
|
commitdiff
|
tree
2016-10-21
Mar
k
Abraham
Update install gu
i
d
e
commit
|
commitdiff
|
tree
2016-10-18
Mark Ab
r
a
h
am
Fix
SIMD
sugg
e
stion f
o
r
VMX
commit
|
commitdiff
|
tree
2016-10-12
B
erk
H
e
ss
Fixed print b
u
g in gmx wham
commit
|
commitdiff
|
tree
2016-10-11
James
W
.
Barnett
fix typo
commit
|
commitdiff
|
tree
2016-10-07
Mark
A
bra
h
am
Add script
for J
e
nkins regressiont
e
st update job
commit
|
commitdiff
|
tree
2016-10-06
Carl
o
Cam
i
lloni
Always up
d
ate mdato
m
s when
d
o
ing energy minimisation
commit
|
commitdiff
|
tree
2016-10-03
Ma
r
k Abra
h
am
Merge branch r
e
lea
s
e-5-1
i
nto release-2016
commit
|
commitdiff
|
tree
2016-10-03
Mar
k
Abraham
R
eplace use of depre
c
a
t
ed rea
d
d
ir_r
commit
|
commitdiff
|
tree
2016-09-28
Jochen Hub
Fixed b
u
g in gm
x
w
h
am for reading pullx files
.
commit
|
commitdiff
|
tree
2016-09-27
David
v
a
n
der Sp
o
el
F
i
xed
script xplor
2
gmx
.
p
l
to work with GMXD
A
TA
commit
|
commitdiff
|
tree
2016-09-08
Mark A
b
rah
a
m
Mer
g
e
bran
c
h
release-5-1 into re
l
ea
s
e-2
0
16
commit
|
commitdiff
|
tree
2016-09-08
Mark Abr
a
ham
Bumped patch
numb
e
r
t
o
prepar
e
for future 5
.
1
.
5
release
commit
|
commitdiff
|
tree
2016-09-07
M
a
rk
Abraham
Versio
n
5
.
1
.
4
commit
|
commitdiff
|
tree
2016-09-07
Mark Abraham
R
e
m
o
v
e
d HIS1 fr
o
m op
l
saa
an
d
charmm defi
n
itions
commit
|
commitdiff
|
tree
2016-09-06
M
a
rk Abra
h
am
Work around glibc 2
.
2
3 with CUDA
commit
|
commitdiff
|
tree
2016-09-02
Ber
k
H
e
ss
Fix Parrinello-R
a
hman with nstpc
o
u
p
le>1
commit
|
commitdiff
|
tree
2016-08-30
Berk Hess
M
a
ke virial reproducible
commit
|
commitdiff
|
tree
2016-08-15
Mark Abra
h
am
Fixes
f
or BG/Q platform files and inst
a
ll gui
d
e
commit
|
commitdiff
|
tree
2016-08-15
Berk
H
e
ss
Red
u
c
e
F
E pair-list memory usage
commit
|
commitdiff
|
tree
2016-08-12
Mark Abraham
Bump numbe
r
to pr
e
pare f
o
r f
i
rst pa
t
ch rel
e
as
e
commit
|
commitdiff
|
tree
2016-08-04
Mar
k
Abraham
Vers
i
on
2
0
1
6
commit
|
commitdiff
|
tree
2016-08-03
Davi
d
v
an der Sp
o
el
T
hree new quotes
.
commit
|
commitdiff
|
tree
2016-08-03
V
edran Miletić
Us
e
only legal chara
c
t
ers in
O
p
enCL cache filen
a
m
e
commit
|
commitdiff
|
tree
2016-07-29
Mark Abraham
Improve h
a
n
d
ling o
f
gmock
a
nd gcc6
commit
|
commitdiff
|
tree
2016-07-29
Mar
k
Abraham
Mer
g
e bran
c
h release-5-1 into release
-
2016
commit
|
commitdiff
|
tree
2016-07-29
David van der
Spoel
F
ixes i
n
corre
c
t char
g
es in O
P
LS/
A
A
-L for
H
ISD and H
I
S
E
commit
|
commitdiff
|
tree
2016-07-28
Mar
k
Abraham
A
dd
t
oolchain flags
f
or SSE2 c
o
mpilat
i
on
commit
|
commitdiff
|
tree
2016-07-21
Mark Abraham
B
u
m
p
ed pat
c
h numb
e
r
t
o prepar
e
for
future 5
.
1
.
4 releas
e
commit
|
commitdiff
|
tree
2016-07-14
Mark Abraham
Fix issues
w
i
t
h using
i
nt for number
o
f
s
t
eps
commit
|
commitdiff
|
tree
2016-07-13
Mark Abraham
Version 5
.
1
.
3
commit
|
commitdiff
|
tree
2016-07-12
M
a
rk Abraham
Fix trr ma
g
i
c
number rea
d
i
n
g
commit
|
commitdiff
|
tree
2016-07-11
M
a
r
k Abraham
Fix gmx mdr
u
n
-m
e
m
b
ed -ntmpi -
1
commit
|
commitdiff
|
tree
2016-07-11
Erik
L
indahl
Fix membe
d
with p
a
rt
i
al rever
t
of 299
4
3f
commit
|
commitdiff
|
tree
2016-07-11
Michael S
h
i
rts
Fix for incorrectly setting
expande
d
e
nsemble
w
hen
.
.
.
commit
|
commitdiff
|
tree
2016-07-11
Mark
Abra
h
am
Fix regres
s
i
ontest dow
n
load md5sum
commit
|
commitdiff
|
tree
2016-07-09
Mar
k
Ab
r
aham
First 20
1
6
relea
s
e
candidate
commit
|
commitdiff
|
tree
2016-07-09
Erik
L
inda
h
l
Hard
w
are det
e
ction clean-up and pre/pos
t
-processin
g
commit
|
commitdiff
|
tree
2016-07-08
Jochen Hub
Upd
a
ted
g_wham f
o
r
the
new
p
ull setup
commit
|
commitdiff
|
tree
2016-07-08
Mar
k
Abr
a
ham
M
e
r
ge branch re
l
ease-5-1 into
r
e
l
ease-2016
commit
|
commitdiff
|
tree
2016-07-08
David van der Spoel
Introduce fatal e
r
ror for to
o
few frame
s
in gmx
dos
.
commit
|
commitdiff
|
tree
2016-07-08
M
ar
k
Ab
r
aham
Simplif
y
SIMD compiler f
l
ag
c
onstruction
commit
|
commitdiff
|
tree
2016-07-08
Erik Lindahl
Add d
e
tection for ARMv7 cy
c
le counte
r
support
commit
|
commitdiff
|
tree
2016-07-07
Mar
k
A
b
raham
M
ove
c
onsistency check fo
r
numbe
r
of
thre
a
d
s
commit
|
commitdiff
|
tree
2016-07-04
Mar
k
Abraha
m
F
i
xes for Power7 big-endian
commit
|
commitdiff
|
tree
2016-07-04
Szi
l
árd Páll
Dis
a
ble
N
V
IDIA JIT ca
c
he with Ope
n
CL
commit
|
commitdiff
|
tree
2016-06-30
Mar
k
Abraham
Merge b
r
anch re
l
ease-5-1 into release-2016
commit
|
commitdiff
|
tree
2016-06-29
Mark Abraham
Refactor
sy
s
conf chec
k
ing
commit
|
commitdiff
|
tree
2016-06-29
M
a
rk Abraham
Work
a
ro
u
n
d gli
b
c 2
.
23
w
ith CUDA
commit
|
commitdiff
|
tree
2016-06-28
Berk
H
ess
Prope
r
ly reset CUDA app
l
ication
clocks
commit
|
commitdiff
|
tree
2016-06-28
Ma
r
k
A
braham
Update to includ
e
a
gc
c
6
.
1 configuratio
n
commit
|
commitdiff
|
tree
2016-06-28
Mark Abraham
Fix SIMD configur
a
tion management
commit
|
commitdiff
|
tree
2016-06-27
Mark A
b
raham
Removed unnecess
a
ry i
n
t
e
r
-simulatio
n
signalling
commit
|
commitdiff
|
tree
2016-06-27
Be
r
k
H
ess
Use sysconf(_SC_NPROCE
S
SORS_ONLN)
commit
|
commitdiff
|
tree
2016-06-27
M
a
rk Abraha
m
Merge b
r
anc
h
rele
a
se-5
-
1 int
o
release
-
2016
commit
|
commitdiff
|
tree
next