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Add mdp option check with decoupled modes
2017-02-07
Berk H
e
s
s
Add mdp option check
wit
h
decoupled modes
commit
|
commitdiff
|
tree
2017-02-05
M
ar
k
Abraham
Merge
bra
n
ch
release-5-1
i
n
to releas
e
-20
1
6
commit
|
commitdiff
|
tree
2017-01-31
Mark A
b
raham
Merge branch release-5-1 into
release-201
6
commit
|
commitdiff
|
tree
2017-01-22
Mark
A
brah
a
m
Fixed
gmx
r
msf -q -oq
.
commit
|
commitdiff
|
tree
2017-01-20
Berk Hess
Disallow overwriti
n
g of dihe
d
ral type 9
commit
|
commitdiff
|
tree
2017-01-04
M
a
r
k Abraham
Stop tr
y
i
n
g
t
o
use objdump --re
l
oc on Ma
c
commit
|
commitdiff
|
tree
2017-01-03
M
ark Abraham
Merg
e
branch rele
a
s
e
-
5-1
i
nto release-20
1
6
commit
|
commitdiff
|
tree
2016-12-20
Mark Abraham
C
o
rrected docume
n
tation ab
o
ut eige
n
va
l
ue handling
commit
|
commitdiff
|
tree
2016-12-10
Te
e
mu M
u
rtola
Build scr
i
pts f
o
r improved release workf
l
ow
commit
|
commitdiff
|
tree
2016-12-09
Szilárd Pál
l
Tur
n
off hwloc s
u
pport when
s
tatic lib found
commit
|
commitdiff
|
tree
2016-12-08
Teemu Murt
o
la
Fix p
o
ssible memor
y
err
o
r with long sel
e
c
tions
commit
|
commitdiff
|
tree
2016-12-07
Teemu Murtola
Fix
use of
p
o
s
ition variables wi
t
h
plus/merge
commit
|
commitdiff
|
tree
2016-12-07
M
ark A
b
raham
F
i
x memory handling in gmx dump o
f
TNG
f
i
les
commit
|
commitdiff
|
tree
2016-12-05
Mark Abraham
R
e
mo
v
e undue narrowing of in
t
e
ger in TNG reading
commit
|
commitdiff
|
tree
2016-12-01
M
a
r
k
Abrah
a
m
Fix min
o
r trjconv b
u
g
commit
|
commitdiff
|
tree
2016-11-16
Car
s
ten Kutzn
e
r
I
ncrease
d
the
default reset
step
to 1500 in gmx t
u
ne
_
pme
commit
|
commitdiff
|
tree
2016-11-08
Dan Horá
k
F
i
x x
8
6 condit
i
onal
commit
|
commitdiff
|
tree
2016-10-28
Mark
A
braha
m
Bumped vers
i
on
to prep
a
re
for
next patch
release
commit
|
commitdiff
|
tree
2016-10-28
M
a
rk Abraham
Version 2016
.
1
commit
|
commitdiff
|
tree
2016-10-28
Berk Hess
DLB can
now t
u
rn off
,
when
s
lo
w
er
commit
|
commitdiff
|
tree
2016-10-28
S
z
ilárd Pá
l
l
GP
U
-related additi
o
ns t
o
the
i
nstall/user gui
d
e
commit
|
commitdiff
|
tree
2016-10-28
Berk
H
ess
Fix DLB
timing wi
t
h CUDA and OpenCL
commit
|
commitdiff
|
tree
2016-10-27
S
z
ilár
d
P
á
l
l
M
ake -
c
l
-
f
a
st-relaxed-math d
e
fault
commit
|
commitdiff
|
tree
2016-10-21
Mark Abra
h
a
m
Update install
g
uide
commit
|
commitdiff
|
tree
2016-10-18
Mark A
b
raham
Fix SIMD sug
g
estion
f
or VMX
commit
|
commitdiff
|
tree
2016-10-12
B
e
rk Hess
Fixed p
r
int bug
in gmx wham
commit
|
commitdiff
|
tree
2016-10-11
James
W
.
Barnett
fix typ
o
commit
|
commitdiff
|
tree
2016-10-07
Mark Abraham
Add sc
r
ipt for Jenkins
regr
e
ssionte
s
t u
p
date j
o
b
commit
|
commitdiff
|
tree
2016-10-06
Carlo Camilloni
Always
u
pdate mdatoms when d
o
i
n
g energy minimisation
commit
|
commitdiff
|
tree
2016-10-03
Mark Abraham
Merge
branc
h
re
l
ease-5-1 into
r
ele
a
se-2016
commit
|
commitdiff
|
tree
2016-10-03
Mark
Abraham
Replac
e
use of deprecat
e
d re
a
ddir_r
commit
|
commitdiff
|
tree
2016-09-28
Jo
c
hen Hub
Fi
x
ed
bug
in gmx wham for r
e
a
d
ing
p
u
llx files
.
commit
|
commitdiff
|
tree
2016-09-27
David
v
an d
e
r Spoel
Fixed
s
cript xplor2gmx
.
p
l to wor
k
with G
M
X
DATA
commit
|
commitdiff
|
tree
2016-09-08
Mark Abrah
a
m
Merge branch rel
e
ase
-
5-1
into rele
a
se-
2
0
16
commit
|
commitdiff
|
tree
2016-09-08
M
ark Abraham
Bump
e
d
patch
num
b
er to pre
p
are
f
or future 5
.
1
.
5 re
l
e
a
se
commit
|
commitdiff
|
tree
2016-09-07
Mark Abraham
V
ersion 5
.
1
.
4
commit
|
commitdiff
|
tree
2016-09-07
Mark Ab
r
ah
a
m
Rem
o
ved HIS1
f
rom oplsaa
an
d
cha
r
mm defini
t
ions
commit
|
commitdiff
|
tree
2016-09-06
M
a
rk Abraham
Work aro
u
nd
g
l
ibc
2
.
2
3 with CUDA
commit
|
commitdiff
|
tree
2016-09-02
Berk
Hess
Fix Parrinell
o
-
R
ahm
a
n with nstpcoup
l
e>
1
commit
|
commitdiff
|
tree
2016-08-30
Berk Hess
Make virial rep
r
oducible
commit
|
commitdiff
|
tree
2016-08-15
Mar
k
Abraham
Fixes for BG/Q p
l
atform
files
and instal
l
guide
commit
|
commitdiff
|
tree
2016-08-15
Berk Hess
Reduce FE pair-list me
m
ory usage
commit
|
commitdiff
|
tree
2016-08-12
Mark Abr
a
ha
m
Bump numbe
r
t
o pr
e
par
e
for first p
a
tch
r
elease
commit
|
commitdiff
|
tree
2016-08-04
Mark Abraham
Version 2016
commit
|
commitdiff
|
tree
2016-08-03
D
a
vid van der Spoel
T
h
ree ne
w
quotes
.
commit
|
commitdiff
|
tree
2016-08-03
Vedran Mi
l
etić
Use
o
nly leg
a
l characters
in Op
e
nCL c
a
che filenam
e
commit
|
commitdiff
|
tree
2016-07-29
Mark Abraham
Improve handling of gmock and gcc
6
commit
|
commitdiff
|
tree
2016-07-29
Mark Abraham
Merge br
a
nch r
e
l
e
ase-5-1 i
n
to release-2016
commit
|
commitdiff
|
tree
2016-07-29
David van der Spo
e
l
Fixe
s
incorrec
t
charges in OPLS
/
AA-L f
o
r HIS
D
and HISE
commit
|
commitdiff
|
tree
2016-07-28
Mark Abraham
A
d
d
toolchain
f
la
g
s for SSE2
com
p
il
a
tion
commit
|
commitdiff
|
tree
2016-07-21
Mark
Abraham
Bumped patch
number t
o
p
re
p
are for future 5
.
1
.
4 release
commit
|
commitdiff
|
tree
2016-07-14
Mark Abraham
F
i
x is
s
ues with us
i
ng int for nu
m
ber of st
e
ps
commit
|
commitdiff
|
tree
2016-07-13
Mark Abraham
Version 5
.
1
.
3
commit
|
commitdiff
|
tree
2016-07-12
Ma
r
k
A
b
raham
Fix trr m
a
g
i
c n
u
mber reading
commit
|
commitdiff
|
tree
2016-07-11
Mar
k
Abraham
Fix gmx mdr
u
n -membed -ntmpi
-
1
commit
|
commitdiff
|
tree
2016-07-11
Eri
k
Lindahl
Fi
x
membed with partial revert o
f
29
9
43f
commit
|
commitdiff
|
tree
2016-07-11
Michael Shirts
Fix for incorr
e
c
tly sett
i
ng expanded ense
m
ble
when
.
.
.
commit
|
commitdiff
|
tree
2016-07-11
M
a
rk Abraham
Fix regressi
o
n
t
est download md5sum
commit
|
commitdiff
|
tree
2016-07-09
Mark Abraham
First 2016 releas
e
candidate
commit
|
commitdiff
|
tree
2016-07-09
Erik Linda
h
l
H
a
r
d
wa
r
e detection clean
-
up an
d
pre/post-pro
c
essing
commit
|
commitdiff
|
tree
2016-07-08
Jochen Hub
U
pdated
g
_wham for t
h
e
new pull setup
commit
|
commitdiff
|
tree
2016-07-08
Mar
k
A
braham
Merge branch r
e
lease-5-1 in
t
o release-2016
commit
|
commitdiff
|
tree
2016-07-08
Dav
i
d van der
S
poel
Introduce
fat
a
l error for too few frames in
gmx dos
.
commit
|
commitdiff
|
tree
2016-07-08
Mar
k
Abraham
Simplify SIM
D
compi
l
er
f
lag construction
commit
|
commitdiff
|
tree
2016-07-08
Erik Lin
d
ahl
Add detection for ARMv7 cyc
l
e counter support
commit
|
commitdiff
|
tree
2016-07-07
Mark Abraham
Move consistency
ch
e
ck for number of
t
hreads
commit
|
commitdiff
|
tree
2016-07-04
M
ark
A
braham
Fix
e
s for
Powe
r
7 big-en
d
ian
commit
|
commitdiff
|
tree
2016-07-04
Szilárd Páll
Disable NVIDIA
JI
T
c
ache with OpenCL
commit
|
commitdiff
|
tree
2016-06-30
M
ark Abra
h
am
Merge branch release-5-1
into rel
e
a
se-201
6
commit
|
commitdiff
|
tree
2016-06-29
M
ark Abraham
Refactor sysconf
c
h
ecking
commit
|
commitdiff
|
tree
2016-06-29
Mark Abraham
Work around glib
c
2
.
23 with CUDA
commit
|
commitdiff
|
tree
2016-06-28
B
e
rk H
e
ss
Prope
r
ly reset CUDA application clocks
commit
|
commitdiff
|
tree
2016-06-28
Mark Abra
h
am
U
p
dat
e
to incl
u
de a g
c
c 6
.
1 con
f
igura
t
ion
commit
|
commitdiff
|
tree
2016-06-28
M
a
rk Abra
h
am
Fix S
I
MD configuration m
a
nagemen
t
commit
|
commitdiff
|
tree
2016-06-27
Mark A
b
raham
R
e
mo
v
ed unnecessa
r
y inter-simulation signalling
commit
|
commitdiff
|
tree
2016-06-27
Be
r
k Hess
Use sysco
n
f
(_SC_NPROCE
S
SORS_ONLN)
commit
|
commitdiff
|
tree
2016-06-27
Ma
r
k Abraha
m
Merg
e
branch relea
s
e-
5
-1 into release-2016
commit
|
commitdiff
|
tree
2016-06-24
B
e
rk Hess
Fix V
e
rlet buffer calcul
a
tion with
nstlist=1
commit
|
commitdiff
|
tree
2016-06-23
Be
r
k Hes
s
More
a
c
curate GPU list spl
i
t
ting
commit
|
commitdiff
|
tree
2016-06-23
M
a
r
k Abraham
Allow
use of ext
e
r
n
al lmfit package
commit
|
commitdiff
|
tree
2016-06-23
Mark Abraham
Pr
e
vent use of
m
drun -maxh
-
m
ult
i
commit
|
commitdiff
|
tree
2016-06-22
Ber
k
Hess
Updated Open
C
LTO
D
OL
i
st
.
txt
commit
|
commitdiff
|
tree
2016-06-22
Mark Abra
h
am
Fix
c
onfiguration-ti
m
e cpui
n
f
o
c
ode
commit
|
commitdiff
|
tree
2016-06-22
D
a
vid van der Spoel
Removed spurious r
_
ij i
n
for
c
e for
M
ors
e
potential
.
.
.
commit
|
commitdiff
|
tree
2016-06-22
Mark Abraham
Merge branch
rel
e
ase-5-1 i
n
to release-2016
commit
|
commitdiff
|
tree
2016-06-22
Ber
k
Hess
Add nbnxn
pa
i
r-li
s
t
re
b
alancing
commit
|
commitdiff
|
tree
2016-06-22
Berk Hess
R
emo
v
e OpenMP overhead at
h
igh p
a
rallelization
commit
|
commitdiff
|
tree
2016-06-22
Ber
k
H
e
ss
Corre
c
t GPU pair estim
a
te for list
s
plit
t
ing
commit
|
commitdiff
|
tree
2016-06-22
Ma
r
k Abraham
A
d
j
ust and document C
+
+
11 compile
r
test
s
commit
|
commitdiff
|
tree
2016-06-20
Mar
k
Abraham
Update pr
e
-submit mat
r
ix
c
o
n
t
e
n
t
s
commit
|
commitdiff
|
tree
2016-06-19
Berk
Hess
Remove warnings on c
h
eckpoint mismatc
h
commit
|
commitdiff
|
tree
2016-06-19
Mark
A
braham
I
m
p
rove docs
f
or linking
s
tdlibc++ ne
e
de
d
by icc
commit
|
commitdiff
|
tree
2016-06-17
Berk Hess
Remove
s
t
d::
t
hread
:
:hardware_
c
oncurrency()
commit
|
commitdiff
|
tree
2016-06-17
Vedr
a
n M
i
le
t
ić
Report the fi
l
enam
e
and the line number on f
a
ilure
commit
|
commitdiff
|
tree
2016-06-17
Mark
A
br
a
ham
Merge
b
r
a
nch releas
e
-5-1 into
r
elease-2016
commit
|
commitdiff
|
tree
2016-06-17
Mark
Abra
h
am
Fix m
u
lti-sim + DD + simple d
i
stance rest
r
a
i
nts
commit
|
commitdiff
|
tree
2016-06-13
B
erk Hess
Han
d
le constraint erro
r
s with EM
commit
|
commitdiff
|
tree
2016-06-10
Mark
Abraham
F
i
nd pyth
o
n for
do
c
s
b
ui
l
d quietly
commit
|
commitdiff
|
tree
2016-06-08
Erik Lindahl
D
isable s
t
atic libcudart on
O
S X
commit
|
commitdiff
|
tree
2016-06-07
Mar
k
A
braham
Re-ad
d
s
uppor
t
for linking ag
a
inst
e
xt
e
rnal TinyXML-2
commit
|
commitdiff
|
tree
next