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Removed unused host-side allocation code
2017-08-06
Mark Ab
r
aham
Removed unused host
-
sid
e
a
ll
o
cat
i
o
n
code
commit
|
commitdiff
|
tree
2017-08-03
Berk
Hess
Add ch
e
ck for nr
o
f
orientation
restraints
commit
|
commitdiff
|
tree
2017-08-03
B
erk Hess
Fix bug
s
w
ith o
r
ientation restr
a
ints
commit
|
commitdiff
|
tree
2017-08-03
Carsten Kutzn
e
r
A
dde
d
missing
.
mdp f
i
le document
a
tion for
t
he en
f
o
r
ce
d
.
.
.
commit
|
commitdiff
|
tree
2017-06-28
M
ark A
b
ra
h
am
Fix
s
pecificat
i
o
n
for gcc-
6
commit
|
commitdiff
|
tree
2017-06-27
Mark Abraham
M
i
nor
improvem
e
n
t
s
to test configs
commit
|
commitdiff
|
tree
2017-05-29
Ve
d
ra
n
Miletić
Standardize use of |Gromac
s
| in reST d
o
cs
commit
|
commitdiff
|
tree
2017-05-26
Mark
A
braham
T
e
st invsixt
h
r
oot func
t
ion as
i
n
t
en
d
ed
commit
|
commitdiff
|
tree
2017-05-15
M
a
r
k Abraham
Update
d
use
o
f
gcc-5 specifiers
commit
|
commitdiff
|
tree
2017-05-14
J
usti
n
Le
m
ku
l
Clarifications to editc
o
nf hel
p
te
x
t
.
commit
|
commitdiff
|
tree
2017-05-09
Mark
A
braham
Fix formatting of M
K
L cm
a
ke docs
commit
|
commitdiff
|
tree
2017-04-19
Berk
Hess
F
ix unused SIMD
PME table kernel
commit
|
commitdiff
|
tree
2017-04-17
Mar
k
A
b
raham
Propo
s
e a post-submit m
a
trix
commit
|
commitdiff
|
tree
2017-03-22
Mark Abraham
A
dd s
e
ction to
u
ser guide for
man
a
g
ing simulations
commit
|
commitdiff
|
tree
2017-03-14
M
a
rk Abraham
Bumped v
e
rsion to
p
repa
r
e for next patch releas
e
commit
|
commitdiff
|
tree
2017-03-13
Mark A
b
r
aham
Version
2016
.
3
commit
|
commitdiff
|
tree
2017-03-13
A
k
e Sandgr
e
n
Fix
tun
e
_pme detection
o
f GPU support
commit
|
commitdiff
|
tree
2017-03-13
A
k
e Sand
g
ren
Fix
spacing in tune_pm
e
call t
o
threa
d
-mpi
m
dr
u
n
commit
|
commitdiff
|
tree
2017-03-09
Szilárd Pá
l
l
Fi
x
m
drun hangi
n
g upon exit with sep PME r
a
nks
commit
|
commitdiff
|
tree
2017-03-07
M
a
rk Abraham
Fi
x
minor is
s
ues in g
m
x tr
a
j -
a
v -a
f
commit
|
commitdiff
|
tree
2017-03-04
David va
n
der Sp
o
e
l
Removes rogue printing to
x
v
g fil
e
in gmx mindist
commit
|
commitdiff
|
tree
2017-03-04
Mark
Abraham
Fix
e
s for
xl
compilers 13
.
1
.
5
o
n Po
w
er8
commit
|
commitdiff
|
tree
2017-02-15
M
ark Abraham
Mer
g
e br
a
n
c
h release-5-1 in
t
o
r
elea
s
e-2
0
16
commit
|
commitdiff
|
tree
2017-02-10
Ma
r
k Abraham
Corrected output of gmx do_dssp
-sc
commit
|
commitdiff
|
tree
2017-02-07
Vedran Mil
e
tić
Document runni
n
g Clang static ana
l
yzer ma
n
ually
commit
|
commitdiff
|
tree
2017-02-07
Mark Abraham
Bump
e
d version to prepare for next patch release
commit
|
commitdiff
|
tree
2017-02-07
M
a
rk Ab
r
aham
Version 2016
.
2
commit
|
commitdiff
|
tree
2017-02-07
Berk
H
ess
Add m
d
p opti
o
n check with
d
ecoupl
e
d
mo
d
es
commit
|
commitdiff
|
tree
2017-02-05
Mark Abraham
Merge bran
c
h rel
e
as
e
-5-1
i
n
to rel
e
ase-2016
commit
|
commitdiff
|
tree
2017-01-31
Mar
k
Abraham
M
erge br
a
nch re
l
ease
-
5-1 into
release-2
0
1
6
commit
|
commitdiff
|
tree
2017-01-22
Mark
A
braham
F
i
x
ed gmx rmsf
-q -o
q
.
commit
|
commitdiff
|
tree
2017-01-20
Berk Hess
Disallow
overwriting of dihedr
a
l ty
p
e 9
commit
|
commitdiff
|
tree
2017-01-04
Mark Abraham
Stop
t
ry
i
ng to u
s
e o
b
jdump --reloc on Mac
commit
|
commitdiff
|
tree
2017-01-03
Mark Abrah
a
m
M
erge b
r
anch release
-
5-1 i
n
to rele
a
se
-
2
016
commit
|
commitdiff
|
tree
2016-12-20
Mark Abrah
a
m
C
o
rrected documentatio
n
a
bout eigenvalue handling
commit
|
commitdiff
|
tree
2016-12-10
Teemu Murt
o
la
B
uild sc
r
ipts f
o
r improv
e
d
release workflow
commit
|
commitdiff
|
tree
2016-12-09
Szilárd Páll
Turn off hwloc support
whe
n
sta
t
ic lib found
commit
|
commitdiff
|
tree
2016-12-08
Teemu Murtola
Fix possible memory
e
rror
with long selections
commit
|
commitdiff
|
tree
2016-12-07
Teem
u
M
urtola
Fix use of pos
i
tion variables with plus/merge
commit
|
commitdiff
|
tree
2016-12-07
Mark Abrah
a
m
F
ix memory h
a
ndling
in g
m
x dump of TNG fil
e
s
commit
|
commitdiff
|
tree
2016-12-05
Mar
k
Abraham
Remove undue na
r
rowing of integer i
n
T
N
G reading
commit
|
commitdiff
|
tree
2016-12-01
Mark Abraham
Fix minor trjco
n
v
bug
commit
|
commitdiff
|
tree
2016-11-16
Carsten Kutzner
I
ncre
a
sed the defa
u
lt reset step to 1500 in
g
m
x tune
_
pm
e
commit
|
commitdiff
|
tree
2016-11-08
D
an Horák
Fix
x86
conditio
n
al
commit
|
commitdiff
|
tree
2016-10-28
Mark Ab
r
aham
Bumped vers
i
on
to prepare
f
or next
p
atc
h
re
l
ea
s
e
commit
|
commitdiff
|
tree
2016-10-28
Mar
k
Abraham
Ver
s
ion 2016
.
1
commit
|
commitdiff
|
tree
2016-10-28
B
e
rk
H
ess
D
LB can
now turn off
,
when slower
commit
|
commitdiff
|
tree
2016-10-28
Szilárd Pál
l
GPU-
r
elated a
d
ditions
t
o the
instal
l
/use
r
guide
commit
|
commitdiff
|
tree
2016-10-28
Berk He
s
s
F
i
x DLB tim
i
ng
with
C
UDA a
n
d O
p
enCL
commit
|
commitdiff
|
tree
2016-10-27
Szilárd Páll
Make -cl-fast-relaxed-math default
commit
|
commitdiff
|
tree
2016-10-21
Mar
k
Abraham
Up
d
ate
install guide
commit
|
commitdiff
|
tree
2016-10-18
Ma
r
k Abra
h
a
m
Fi
x
SIMD
s
uggestion for VMX
commit
|
commitdiff
|
tree
2016-10-12
Berk Hess
Fixed print bug
in gmx wham
commit
|
commitdiff
|
tree
2016-10-11
James W
.
Barnett
fix typo
commit
|
commitdiff
|
tree
2016-10-07
Mark Ab
r
aham
A
d
d sc
r
ipt for
Jenk
i
ns r
e
gressiont
e
st update job
commit
|
commitdiff
|
tree
2016-10-06
Carlo Camilloni
A
lways update mdatoms when doing energy minimisation
commit
|
commitdiff
|
tree
2016-10-03
Mark Abraham
M
erge
b
ranch release-5-1
i
n
t
o r
e
le
a
s
e-20
1
6
commit
|
commitdiff
|
tree
2016-10-03
Mark
A
b
raham
Re
p
l
ace
use
o
f deprecated readdir_r
commit
|
commitdiff
|
tree
2016-09-28
J
ochen Hub
F
ixed b
u
g in gmx wham for re
a
ding pullx files
.
commit
|
commitdiff
|
tree
2016-09-27
David van der Spoel
Fi
x
e
d
script xplor2gmx
.
pl t
o
work with GMXDATA
commit
|
commitdiff
|
tree
2016-09-08
Mark Abraham
Merge b
r
anch
rele
a
se-
5
-
1 into
rel
e
ase-2016
commit
|
commitdiff
|
tree
2016-09-08
M
ark Abraham
Bumped patch num
b
er to
p
repar
e
for future
5
.
1
.
5
r
ele
a
se
commit
|
commitdiff
|
tree
2016-09-07
M
a
rk Abraham
Versio
n
5
.
1
.
4
commit
|
commitdiff
|
tree
2016-09-07
Mark Abraham
Remo
v
ed HIS1 from oplsaa and charmm defini
t
ions
commit
|
commitdiff
|
tree
2016-09-06
Mark Abraham
W
o
rk around glib
c
2
.
23 w
i
th
C
UDA
commit
|
commitdiff
|
tree
2016-09-02
Berk Hess
Fix Parrine
l
lo-Rahman with nstpcouple>1
commit
|
commitdiff
|
tree
2016-08-30
Ber
k
Hess
Make vi
r
ial
r
e
producible
commit
|
commitdiff
|
tree
2016-08-15
Mark Abraham
Fixes
fo
r
B
G/Q plat
f
o
r
m f
i
les and
install
g
uide
commit
|
commitdiff
|
tree
2016-08-15
Berk
H
ess
Redu
c
e FE
p
air-list memory u
s
age
commit
|
commitdiff
|
tree
2016-08-12
Ma
r
k
Abraham
Bump number to prepare for first patch release
commit
|
commitdiff
|
tree
2016-08-04
Mark Abraham
Version
2016
commit
|
commitdiff
|
tree
2016-08-03
David van der
Spoel
Three
n
ew quote
s
.
commit
|
commitdiff
|
tree
2016-08-03
V
e
dran Miletić
Use only legal characters in Open
C
L c
a
che filename
commit
|
commitdiff
|
tree
2016-07-29
Mar
k
Abraham
Im
p
rove handling of
g
mock
a
nd gcc6
commit
|
commitdiff
|
tree
2016-07-29
Mark Abraham
Merge branch re
l
ea
s
e-5-1 into
release-2016
commit
|
commitdiff
|
tree
2016-07-29
Davi
d
v
an der Spoel
Fixes i
n
co
r
rect charges in OP
L
S/AA-L f
o
r HISD a
n
d HISE
commit
|
commitdiff
|
tree
2016-07-28
Mark Abraham
A
dd toolch
a
in flags for
S
SE2
c
ompil
a
tio
n
commit
|
commitdiff
|
tree
2016-07-21
Ma
r
k Abra
h
am
Bumped patch
n
umber to pre
p
are for future 5
.
1
.
4 releas
e
commit
|
commitdiff
|
tree
2016-07-14
Mark Abraham
Fix issues
with using
i
nt
for number of steps
commit
|
commitdiff
|
tree
2016-07-13
Mar
k
Abraha
m
Version 5
.
1
.
3
commit
|
commitdiff
|
tree
2016-07-12
Mark A
b
raham
Fix trr
magic number reading
commit
|
commitdiff
|
tree
2016-07-11
Ma
r
k Abra
h
a
m
Fix gmx mdrun -membed -
n
tmpi -1
commit
|
commitdiff
|
tree
2016-07-11
Erik Lindahl
Fix m
e
mbed with part
i
al r
e
vert of
2
9943f
commit
|
commitdiff
|
tree
2016-07-11
Michae
l
Shirts
F
i
x f
o
r incorrectly
setting
exp
a
nded ensem
b
l
e
when
.
.
.
commit
|
commitdiff
|
tree
2016-07-11
Ma
r
k Abr
a
ham
Fix regre
s
sion
t
est do
w
nlo
a
d m
d
5sum
commit
|
commitdiff
|
tree
2016-07-09
Mark Abraham
First 2016 releas
e
candi
d
ate
commit
|
commitdiff
|
tree
2016-07-09
Erik Lindahl
Ha
r
dware detection cl
e
an-up an
d
pre/po
s
t
-
process
i
ng
commit
|
commitdiff
|
tree
2016-07-08
Jochen H
u
b
Up
d
at
e
d g_
w
ham
for
the new
p
ull setup
commit
|
commitdiff
|
tree
2016-07-08
M
a
rk Abraham
Merg
e
branch release-5-1
i
nto
rel
e
ase-2016
commit
|
commitdiff
|
tree
2016-07-08
D
a
v
id
v
a
n der Spoel
Introduce f
a
tal error for
t
oo few frames in gmx dos
.
commit
|
commitdiff
|
tree
2016-07-08
Mark Abraha
m
S
implify SIMD compiler flag constructio
n
commit
|
commitdiff
|
tree
2016-07-08
E
r
i
k Lindahl
Ad
d
d
etection for ARMv7 cycle counter support
commit
|
commitdiff
|
tree
2016-07-07
Mark
A
b
r
aham
Move c
o
ns
i
stency c
h
e
c
k f
o
r
n
u
mber of thre
a
ds
commit
|
commitdiff
|
tree
2016-07-04
Mark Abraha
m
Fixes for Power7 big-endian
commit
|
commitdiff
|
tree
2016-07-04
Szilá
r
d Pá
l
l
Disable NVID
I
A JIT cach
e
wi
t
h
O
penC
L
commit
|
commitdiff
|
tree
2016-06-30
M
a
rk Abraham
M
e
r
ge br
a
nch rele
a
se-5-1 into release
-
2016
commit
|
commitdiff
|
tree
2016-06-29
Mark
A
bra
h
am
R
e
fact
o
r sysco
n
f
checking
commit
|
commitdiff
|
tree
2016-06-29
M
a
rk Abrah
a
m
Wor
k
a
round gli
b
c 2
.
23 with
CUDA
commit
|
commitdiff
|
tree
2016-06-28
Berk Hess
Pro
p
erly reset CUDA applicat
i
on clo
c
ks
commit
|
commitdiff
|
tree
2016-06-28
M
ark Abrah
a
m
Update to
include a
gcc 6
.
1
c
onfigura
t
ion
commit
|
commitdiff
|
tree
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