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Fix specification for gcc-6
2017-06-28
Mark Abraham
Fix
s
p
eci
f
ication for
gcc-6
commit
|
commitdiff
|
tree
2017-06-27
Mar
k
Abraham
Minor improvements to test configs
commit
|
commitdiff
|
tree
2017-05-29
Ved
r
an Miletić
S
t
anda
r
dize use of
|
Gromacs|
in reST docs
commit
|
commitdiff
|
tree
2017-05-26
M
a
rk Abraha
m
T
es
t
invsix
t
hroot
functi
o
n
as in
t
ended
commit
|
commitdiff
|
tree
2017-05-15
Mark Abraham
Updat
e
d use of gcc-5
s
pe
c
i
f
iers
commit
|
commitdiff
|
tree
2017-05-14
J
ustin
L
emkul
Cl
a
ri
f
ications t
o
editconf help tex
t
.
commit
|
commitdiff
|
tree
2017-05-09
Mark Abraham
F
ix formatting of M
K
L cmake docs
commit
|
commitdiff
|
tree
2017-04-19
Be
r
k
H
ess
F
i
x u
n
used S
I
MD P
M
E
t
able kernel
commit
|
commitdiff
|
tree
2017-04-17
Mark Abra
h
a
m
Propose a
post-submi
t
matrix
commit
|
commitdiff
|
tree
2017-03-22
Mark
Ab
r
a
ham
A
d
d
s
e
ctio
n
to user
g
uide
for managing
simul
a
tions
commit
|
commitdiff
|
tree
2017-03-14
Mark Abra
h
am
Bumpe
d
version to prepare for next pat
c
h releas
e
commit
|
commitdiff
|
tree
2017-03-13
Mark Abraham
Versi
o
n
2
01
6
.
3
commit
|
commitdiff
|
tree
2017-03-13
Ake Sandgren
F
ix t
u
ne_pme detection of GPU support
commit
|
commitdiff
|
tree
2017-03-13
Ake Sandgren
Fix s
p
acing in tune_pme call to thread-mpi mdrun
commit
|
commitdiff
|
tree
2017-03-09
Szi
l
árd
P
á
ll
Fix mdrun hanging upon e
x
it wit
h
sep PM
E
r
anks
commit
|
commitdiff
|
tree
2017-03-07
Mark
Abraham
Fix
mi
n
or i
s
sues in gmx tra
j
-
av
-
af
commit
|
commitdiff
|
tree
2017-03-04
David van der Spoel
Removes
rogue p
r
inting
to
x
vg file in
gmx
m
indist
commit
|
commitdiff
|
tree
2017-03-04
Mark Abraham
F
i
xes for x
l
compilers 13
.
1
.
5 on Power8
commit
|
commitdiff
|
tree
2017-02-15
Mark Abraham
Me
r
ge b
r
anc
h
r
elease-5-1
i
nto release
-
20
1
6
commit
|
commitdiff
|
tree
2017-02-10
Mark
Abraham
Corrected
output
o
f gmx do_ds
s
p
-sc
commit
|
commitdiff
|
tree
2017-02-07
Vedran Mile
t
i
ć
Document r
u
nning
C
lang
static
a
n
a
l
yzer manual
l
y
commit
|
commitdiff
|
tree
2017-02-07
Mark A
b
raham
Bumped
v
ers
i
o
n to prepare f
o
r ne
x
t patc
h
r
e
lease
commit
|
commitdiff
|
tree
2017-02-07
Mark Abraham
V
e
rs
i
on 2016
.
2
commit
|
commitdiff
|
tree
2017-02-07
B
erk Hess
A
d
d
m
d
p option check with decoupled modes
commit
|
commitdiff
|
tree
2017-02-05
Mark
A
braha
m
Merg
e
b
r
anch r
e
lease-5-1 in
t
o release-2016
commit
|
commitdiff
|
tree
2017-01-31
Mark Abraha
m
Merg
e
bra
n
c
h release-5-1 into
r
e
l
ease-20
1
6
commit
|
commitdiff
|
tree
2017-01-22
Mark Abraham
Fixed gmx rmsf -q -oq
.
commit
|
commitdiff
|
tree
2017-01-20
B
e
r
k
H
e
ss
Disal
l
ow overwriting of
dihedral type 9
commit
|
commitdiff
|
tree
2017-01-04
Ma
r
k A
b
raham
Stop trying
t
o use ob
j
dump --reloc on Mac
commit
|
commitdiff
|
tree
2017-01-03
Mark Abra
h
am
Merge bra
n
ch releas
e
-5-1 into relea
s
e-2016
commit
|
commitdiff
|
tree
2016-12-20
M
ark
A
br
a
ham
Co
r
rected
document
a
tion about e
i
genva
l
ue
han
d
ling
commit
|
commitdiff
|
tree
2016-12-10
Teemu Murtola
B
u
ild s
c
ripts f
o
r
improved rele
a
se wo
r
kflow
commit
|
commitdiff
|
tree
2016-12-09
Szilárd Páll
Turn off hwloc su
p
port when static lib f
o
un
d
commit
|
commitdiff
|
tree
2016-12-08
Teemu Murtola
Fix possible memory er
r
or with long selections
commit
|
commitdiff
|
tree
2016-12-07
Teemu Murtola
Fix
u
se o
f
po
s
ition v
a
r
i
a
bl
e
s with plus/merge
commit
|
commitdiff
|
tree
2016-12-07
Ma
r
k Ab
r
aham
Fix memory hand
l
ing in g
m
x dump of TN
G
f
i
les
commit
|
commitdiff
|
tree
2016-12-05
Mark
Abraha
m
R
emove undu
e
n
a
rro
w
in
g
of integer i
n
TNG r
e
ading
commit
|
commitdiff
|
tree
2016-12-01
M
ark Abrah
a
m
Fix mino
r
trjconv b
u
g
commit
|
commitdiff
|
tree
2016-11-16
Carsten Kutzner
Increased
the d
e
fault reset step to 1500 in gmx tu
n
e_pme
commit
|
commitdiff
|
tree
2016-11-08
Dan Horák
F
i
x
x
86
c
ondi
t
ional
commit
|
commitdiff
|
tree
2016-10-28
Mark Abraham
Bumped v
e
rsion to prepare for next patch release
commit
|
commitdiff
|
tree
2016-10-28
Mark A
b
raham
Version 2016
.
1
commit
|
commitdiff
|
tree
2016-10-28
Berk Hess
DLB can now
turn off, w
h
en slower
commit
|
commitdiff
|
tree
2016-10-28
Szilá
r
d Páll
GPU-relate
d
additions to the install/user gu
i
de
commit
|
commitdiff
|
tree
2016-10-28
Be
r
k Hes
s
Fix DLB timing with CUDA and
OpenCL
commit
|
commitdiff
|
tree
2016-10-27
Szilárd Páll
Make -c
l
-
f
ast-relaxed-math default
commit
|
commitdiff
|
tree
2016-10-21
Mark Abraham
U
p
date
i
nsta
l
l
g
uide
commit
|
commitdiff
|
tree
2016-10-18
Mark Abraham
Fix SIMD suggest
i
o
n f
o
r VMX
commit
|
commitdiff
|
tree
2016-10-12
Be
r
k Hess
Fixed pr
i
nt
bug i
n
gmx wham
commit
|
commitdiff
|
tree
2016-10-11
Ja
m
es W
.
Ba
r
n
e
tt
f
i
x t
y
po
commit
|
commitdiff
|
tree
2016-10-07
Mark Abra
h
am
A
d
d script for
Jen
k
ins
r
egressi
o
n
t
est updat
e
j
o
b
commit
|
commitdiff
|
tree
2016-10-06
Ca
r
lo Camilloni
A
lwa
y
s
updat
e
mda
t
oms when doing energy minimisation
commit
|
commitdiff
|
tree
2016-10-03
M
ark Abr
a
ham
Merge
b
ranch r
e
lease-5-1 into
r
elease-2
0
16
commit
|
commitdiff
|
tree
2016-10-03
Mark
Abr
a
ha
m
Rep
l
ac
e
use of
d
e
precated readdir_r
commit
|
commitdiff
|
tree
2016-09-28
Joc
h
en
H
u
b
Fixed
bug
in gmx wh
a
m
f
or
r
eading pullx f
i
les
.
commit
|
commitdiff
|
tree
2016-09-27
David v
a
n
der Spoel
Fi
x
ed script
xplo
r
2g
m
x
.
pl to
w
ork with GMXD
A
TA
commit
|
commitdiff
|
tree
2016-09-08
Mark
A
braham
Merge branch
r
e
l
e
ase-
5
-1 into
r
e
leas
e
-2016
commit
|
commitdiff
|
tree
2016-09-08
Mark
A
braham
Bumped patch number to prepa
r
e for future 5
.
1
.
5 release
commit
|
commitdiff
|
tree
2016-09-07
M
a
rk Abra
h
am
Versi
o
n
5
.
1
.
4
commit
|
commitdiff
|
tree
2016-09-07
Mark Abraham
Removed HIS1 from oplsaa and ch
a
rmm
d
efinition
s
commit
|
commitdiff
|
tree
2016-09-06
Mark Abraham
Wo
r
k a
r
ound glibc 2
.
23 with
C
U
D
A
commit
|
commitdiff
|
tree
2016-09-02
Be
r
k Hess
Fix Parr
i
nello
-
Rahma
n
with nstp
c
ouple>1
commit
|
commitdiff
|
tree
2016-08-30
Ber
k
Hess
Mak
e
virial rep
r
oducible
commit
|
commitdiff
|
tree
2016-08-15
Mark A
b
raham
F
ixes for BG/Q plat
f
orm files and inst
a
ll guide
commit
|
commitdiff
|
tree
2016-08-15
Berk H
e
ss
Redu
c
e FE pair-list memory usag
e
commit
|
commitdiff
|
tree
2016-08-12
Mark Abr
a
ham
Bum
p
number to prepare for fi
r
st patch rel
e
ase
commit
|
commitdiff
|
tree
2016-08-04
Mark Abraham
Version 2016
commit
|
commitdiff
|
tree
2016-08-03
David van der Spoel
Thr
e
e
new quotes
.
commit
|
commitdiff
|
tree
2016-08-03
Vedr
a
n M
i
letić
Use only
l
egal
ch
a
racters i
n
OpenCL cache
f
ilen
a
me
commit
|
commitdiff
|
tree
2016-07-29
Mark
A
braham
Improve handling of gmock and gcc6
commit
|
commitdiff
|
tree
2016-07-29
M
ark
A
braham
M
erge branch r
e
le
a
se-
5
-1 into release-2016
commit
|
commitdiff
|
tree
2016-07-29
David van d
e
r Spoel
Fi
x
es incorrect cha
r
ges in OPLS
/
AA-L for H
I
SD and HISE
commit
|
commitdiff
|
tree
2016-07-28
Mar
k
Abraham
Add toolcha
i
n flags
f
or SSE2 compilation
commit
|
commitdiff
|
tree
2016-07-21
M
a
rk Abraham
Bumped patch numb
e
r to p
r
epar
e
for future 5
.
1
.
4 rel
e
as
e
commit
|
commitdiff
|
tree
2016-07-14
Mark Abraham
Fix i
s
sues w
i
th u
s
ing
i
n
t
for number of ste
p
s
commit
|
commitdiff
|
tree
2016-07-13
M
a
rk Abra
h
am
V
e
rsion
5
.
1
.
3
commit
|
commitdiff
|
tree
2016-07-12
Mark Ab
r
aham
Fix trr magic
n
umbe
r
reading
commit
|
commitdiff
|
tree
2016-07-11
Mark Abrah
a
m
Fix gmx mdrun
-
membed -ntmpi -1
commit
|
commitdiff
|
tree
2016-07-11
Erik Lindahl
Fi
x
memb
e
d
w
i
t
h partial rev
e
rt of 29943f
commit
|
commitdiff
|
tree
2016-07-11
Micha
e
l Shirts
Fix for
incorrectly setting
expanded e
n
sembl
e
when
.
.
.
commit
|
commitdiff
|
tree
2016-07-11
Mark Abraham
Fix regress
i
o
nt
e
st d
o
wnl
o
ad md5sum
commit
|
commitdiff
|
tree
2016-07-09
Mark Abraham
Fi
r
st 2016 release candidate
commit
|
commitdiff
|
tree
2016-07-09
Erik Lindahl
Hardware dete
c
tion clean-up and pr
e
/post-
p
ro
c
es
s
ing
commit
|
commitdiff
|
tree
2016-07-08
Jochen H
u
b
Upda
t
ed g_wham for the
n
ew p
u
ll
s
etup
commit
|
commitdiff
|
tree
2016-07-08
Mark Abraham
M
e
rge branch release-5-1 int
o
release-2016
commit
|
commitdiff
|
tree
2016-07-08
D
a
vid van der Spoel
I
ntroduce
fatal error f
o
r too few frames in gmx
d
os
.
commit
|
commitdiff
|
tree
2016-07-08
Ma
r
k Abraham
S
i
mplify SIMD compiler f
l
a
g
construction
commit
|
commitdiff
|
tree
2016-07-08
Erik Lindahl
Ad
d
detection for ARMv7 c
y
c
l
e counte
r
support
commit
|
commitdiff
|
tree
2016-07-07
Ma
r
k Abraham
Move
consistency che
c
k
f
or nu
m
ber of
t
hreads
commit
|
commitdiff
|
tree
2016-07-04
M
ark Abraha
m
F
ixes f
o
r Power7 big-endian
commit
|
commitdiff
|
tree
2016-07-04
Szilárd Páll
Disa
b
le NVIDIA JIT cac
h
e
w
ith Op
e
n
CL
commit
|
commitdiff
|
tree
2016-06-30
Mark Ab
r
a
ham
Merge b
r
anch release-5-1 into
r
e
lease-201
6
commit
|
commitdiff
|
tree
2016-06-29
Mark Abr
a
ham
Refact
o
r sysconf
c
hecking
commit
|
commitdiff
|
tree
2016-06-29
M
ark Abraha
m
Work
around glibc 2
.
2
3
with CUDA
commit
|
commitdiff
|
tree
2016-06-28
B
e
rk Hes
s
Proper
l
y reset CUDA application cl
o
c
ks
commit
|
commitdiff
|
tree
2016-06-28
Mark Abraham
Up
d
ate to include
a
gcc 6
.
1 con
f
iguration
commit
|
commitdiff
|
tree
2016-06-28
M
ark Ab
r
a
h
am
Fix
S
IMD configuration management
commit
|
commitdiff
|
tree
2016-06-27
M
ark Abraham
Removed
u
nnecessary
inter-simul
a
tion signalling
commit
|
commitdiff
|
tree
2016-06-27
Berk Hess
Use sysconf(_
S
C_N
P
ROCESSORS_ON
L
N)
commit
|
commitdiff
|
tree
2016-06-27
M
a
rk Abraham
Merge branch r
e
lease-5-
1
into release-2016
commit
|
commitdiff
|
tree
next