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Clean up cmake build host detection
2017-01-04
Mark Ab
r
aham
Stop trying
t
o use objdum
p
-
-
reloc on
M
ac
commit
|
commitdiff
|
tree
2017-01-04
Mark Abraham
F
i
x
documentati
o
n
o
f
OptionsVi
s
itor
commit
|
commitdiff
|
tree
2017-01-03
Ma
r
k
Abr
a
ha
m
Mer
g
e branch release-5-1 into release-2016
commit
|
commitdiff
|
tree
2016-12-20
Mark
Abraham
Correct
e
d documen
t
ati
o
n abou
t
eigenvalue handling
commit
|
commitdiff
|
tree
2016-12-20
Mar
k
Abraham
Sani
t
iz
e
some in
c
lude headers
commit
|
commitdiff
|
tree
2016-12-20
M
a
rk Abraha
m
Merge branch release-2016
commit
|
commitdiff
|
tree
2016-12-10
Teemu
M
u
rtola
B
u
i
l
d sc
r
ipts fo
r
improved
release work
f
low
commit
|
commitdiff
|
tree
2016-12-09
Mark Abraham
Rem
o
ve n
x
f
rame from t_trxstat
u
s
commit
|
commitdiff
|
tree
2016-12-09
Szilárd Páll
T
u
rn of
f
hwloc s
u
pport
wh
e
n
s
t
atic lib fo
u
nd
commit
|
commitdiff
|
tree
2016-12-08
Berk Hess
Made mdrun -pforce
t
erminate wit
h
non-fini
t
e
forces
commit
|
commitdiff
|
tree
2016-12-08
Teemu
Mur
t
ola
Fix possib
l
e
memory error wit
h
long se
l
ec
t
ions
commit
|
commitdiff
|
tree
2016-12-08
Mark Abraha
m
Consolidate files su
p
porting TN
G
fi
l
e
I
/O
commit
|
commitdiff
|
tree
2016-12-07
Mark Abraha
m
Merge branch rel
e
ase-2016
commit
|
commitdiff
|
tree
2016-12-07
Dav
i
d
van der
S
poel
Couple
o
f n
e
w
q
u
o
t
es
commit
|
commitdiff
|
tree
2016-12-07
Tee
m
u Murtola
Fi
x
use
o
f posi
t
io
n
variabl
e
s with plus
/
merg
e
commit
|
commitdiff
|
tree
2016-12-07
M
ark Abraham
Fix memory hand
l
ing in
gmx dump of TNG files
commit
|
commitdiff
|
tree
2016-12-05
M
a
rk Abraham
Remove undue narrowing
o
f integer in T
N
G reading
commit
|
commitdiff
|
tree
2016-12-01
Mark Abraham
Fix minor trjconv bug
commit
|
commitdiff
|
tree
2016-11-24
B
erk
H
e
s
s
Chang
e
spline moduli cal
c
ulation to doub
l
e
commit
|
commitdiff
|
tree
2016-11-16
C
arste
n
Kutz
n
er
Incre
a
sed the
default reset
s
tep to 1500 in
g
mx
t
u
ne_pme
commit
|
commitdiff
|
tree
2016-11-16
Mark Abraham
Remove unim
p
l
e
men
t
e
d
gmx trjcat
-
v
el
commit
|
commitdiff
|
tree
2016-11-08
D
a
n Horák
Fix x86 condition
a
l
commit
|
commitdiff
|
tree
2016-11-01
A
leks
e
i Iupinov
Remove imatrix
t
ype
a
nd related un
u
sed/erro
n
eou
s
code
commit
|
commitdiff
|
tree
2016-10-31
Mark Abraham
Merg
e
branch rel
e
ase-2016
commit
|
commitdiff
|
tree
2016-10-31
Mark Ab
r
aham
Me
r
ge
b
r
anch rel
e
ase-20
1
6
commit
|
commitdiff
|
tree
2016-10-28
Mark
Abraham
Bumped
v
ersion to prepa
r
e
f
o
r
next p
a
tch rel
e
a
s
e
commit
|
commitdiff
|
tree
2016-10-28
Mark Abraham
Version 2016
.
1
commit
|
commitdiff
|
tree
2016-10-28
Berk Hess
DLB can now turn
off,
w
hen slower
commit
|
commitdiff
|
tree
2016-10-28
Szilárd Páll
G
P
U-related
additions to the ins
t
all/
u
ser guide
commit
|
commitdiff
|
tree
2016-10-28
B
erk Hess
Fix DLB timing
w
i
th CUDA and Op
e
n
C
L
commit
|
commitdiff
|
tree
2016-10-27
Szilárd Pá
l
l
Make
-cl-f
a
st-relaxed-math
d
efault
commit
|
commitdiff
|
tree
2016-10-21
Mark Abrah
a
m
Update i
n
s
t
all guide
commit
|
commitdiff
|
tree
2016-10-21
Mark Abra
h
a
m
Update cppcheck suppo
r
t to
1
.
7
6
.
1
commit
|
commitdiff
|
tree
2016-10-19
T
e
e
mu Murtola
Serializ
a
tio
n
support
f
o
r KeyVa
l
ueTre
e
commit
|
commitdiff
|
tree
2016-10-19
Mark Abraham
Upgrade c
o
verage matrix
.
commit
|
commitdiff
|
tree
2016-10-18
Mark
Abraham
F
i
x
S
IMD
suggesti
o
n for VM
X
commit
|
commitdiff
|
tree
2016-10-17
Eri
k
Lindahl
New
c
la
s
ses
f
or spline interpolation tables
commit
|
commitdiff
|
tree
2016-10-16
Teemu M
u
rtol
a
Improve
d
err
o
r handling
for KeyValueTree
o
peratio
n
s
commit
|
commitdiff
|
tree
2016-10-14
T
e
em
u
Murt
o
la
Use g
m
x_mtop_t in s
e
lections, part
2
commit
|
commitdiff
|
tree
2016-10-13
Teemu Murtol
a
A
d
d back-map
p
ing to
K
e
y
ValueTr
e
e
Trans
f
orm
commit
|
commitdiff
|
tree
2016-10-13
Teemu Murtola
Up
d
at
e
bundl
e
d TNG
commit
|
commitdiff
|
tree
2016-10-12
Teemu Murtola
Use gmx_mtop_
t
i
n s
e
le
c
tions, part 1
commit
|
commitdiff
|
tree
2016-10-12
Teemu Murt
o
la
Wrap s
e
l
.
m
ethod e
v
a
luation
p
arameters to struc
t
commit
|
commitdiff
|
tree
2016-10-12
Be
r
k Hess
Fi
x
ed
print bug in gmx wh
a
m
commit
|
commitdiff
|
tree
2016-10-11
James W
.
Barnett
fix
typo
commit
|
commitdiff
|
tree
2016-10-11
Te
e
mu Mu
r
tola
Check atom mass availability in se
l
ections
commit
|
commitdiff
|
tree
2016-10-10
Ma
r
k Abra
h
am
Me
r
ge "Merge
branc
h
release-20
1
6
"
commit
|
commitdiff
|
tree
2016-10-09
Mark Abraham
Merge b
r
a
nch r
e
leas
e
-
2016
commit
|
commitdiff
|
tree
2016-10-07
Mark Abraham
Ad
d
script for Jenkin
s
regressionte
s
t
u
p
da
t
e
j
o
b
commit
|
commitdiff
|
tree
2016-10-06
C
a
rlo
Camilloni
Always
u
p
date mdatoms
w
hen doing energy minimisat
i
on
commit
|
commitdiff
|
tree
2016-10-03
M
a
rk Abraham
Mer
g
e branc
h
r
e
lease-5-1 into re
l
ease-2
0
1
6
commit
|
commitdiff
|
tree
2016-10-03
Mark Abraham
R
eplace use of de
p
recated readdir_r
commit
|
commitdiff
|
tree
2016-09-28
Joc
h
e
n Hub
Fix
e
d bu
g
i
n gmx wh
a
m for reading pullx
f
iles
.
commit
|
commitdiff
|
tree
2016-09-27
D
a
vid van de
r
Spoel
Fixed script x
p
lor2gm
x
.
pl to work with
GMXDATA
commit
|
commitdiff
|
tree
2016-09-08
Mark
A
braham
M
erge b
r
anch release-5-1 into rele
a
se
-
2016
commit
|
commitdiff
|
tree
2016-09-08
Mark A
b
r
a
ham
Bump
e
d patch
n
u
m
ber to prepare for future 5
.
1
.
5
re
l
ease
commit
|
commitdiff
|
tree
2016-09-07
Mark Abraham
Ve
r
s
i
on 5
.
1
.
4
commit
|
commitdiff
|
tree
2016-09-07
Ma
r
k
A
braham
Removed HIS1 from opls
a
a an
d
charmm
d
ef
i
nitions
commit
|
commitdiff
|
tree
2016-09-07
Erik
L
indah
l
Bump
o
ldest cmake, compiler and CUDA vers
i
ons re
q
uir
e
d
commit
|
commitdiff
|
tree
2016-09-06
Ma
r
k Abraham
Work around g
l
i
bc
2
.
23
with CUDA
commit
|
commitdiff
|
tree
2016-09-06
Berk He
s
s
Cons
o
lidat
e
MD a
l
gorithm
a
tom set
u
p
commit
|
commitdiff
|
tree
2016-09-02
Berk Hes
s
F
ix Parri
n
ell
o
-R
a
hman with nstpcouple>1
commit
|
commitdiff
|
tree
2016-08-30
T
e
emu
M
u
rtola
Ba
s
ic sup
p
ort for tran
s
forming KeyVal
u
e
T
r
e
e
s
commit
|
commitdiff
|
tree
2016-08-30
Berk He
s
s
Make viria
l
reproduc
i
ble
commit
|
commitdiff
|
tree
2016-08-18
Teemu M
u
r
t
ol
a
Chec
k
for unu
s
ed refdata valu
e
s
commit
|
commitdiff
|
tree
2016-08-18
Te
e
m
u Mur
t
o
la
Generic st
r
u
ctured
key-
v
alue tre
e
for options
commit
|
commitdiff
|
tree
2016-08-18
Teemu
Mu
r
tola
S
u
ppo
r
t for non-st
r
in
g
op
t
ion value assignme
n
t
commit
|
commitdiff
|
tree
2016-08-17
T
eemu Murtol
a
Basic su
p
port
f
or array-of-structs in options
commit
|
commitdiff
|
tree
2016-08-17
Teemu
M
urtola
G
e
n
eralize and simpli
f
y
op
t
ion value storage
commit
|
commitdiff
|
tree
2016-08-17
Teemu Murtola
G
e
neral
i
z
e op
t
ion sect
i
o
n internals
commit
|
commitdiff
|
tree
2016-08-17
Teemu Murt
o
la
Reimpleme
n
t
s
u
b
s
e
ctions in Optio
n
s
commit
|
commitdiff
|
tree
2016-08-15
Mar
k
Abraham
Me
r
ge branch release-2016
commit
|
commitdiff
|
tree
2016-08-15
Mark Abraham
Fixes
for BG
/
Q
platfor
m
f
i
les and i
n
stall
g
u
id
e
commit
|
commitdiff
|
tree
2016-08-15
B
e
rk Hess
Redu
c
e FE pair-list
memory usage
commit
|
commitdiff
|
tree
2016-08-12
Mark Ab
r
a
h
a
m
Bump number to prepare fo
r
first p
a
tch r
e
lease
commit
|
commitdiff
|
tree
2016-08-04
Mark Abraham
Version 201
6
commit
|
commitdiff
|
tree
2016-08-03
David van d
e
r Spoel
Three
new
quo
t
es
.
commit
|
commitdiff
|
tree
2016-08-03
Vedr
a
n Miletić
Use only legal characters in Op
e
nCL cache
f
ilename
commit
|
commitdiff
|
tree
2016-07-29
M
a
rk Abraham
Improve handling of gmock and gcc
6
commit
|
commitdiff
|
tree
2016-07-29
Mark
Abraham
Merge br
a
nc
h
rele
a
se
-
5-1 in
t
o
r
eleas
e
-
2
016
commit
|
commitdiff
|
tree
2016-07-29
David van der Spoel
Fixes incorrect charges in OP
L
S/AA-L for HISD a
n
d
H
ISE
commit
|
commitdiff
|
tree
2016-07-28
Mark
A
b
raham
Add
t
oolchain flags f
o
r SSE2
c
ompilation
commit
|
commitdiff
|
tree
2016-07-21
M
ark Abra
h
am
Bum
p
ed pa
t
c
h number to prepare for future 5
.
1
.
4 rele
a
se
commit
|
commitdiff
|
tree
2016-07-14
Mar
k
Abraham
Fix issues with using int fo
r
number o
f
steps
commit
|
commitdiff
|
tree
2016-07-13
Mark
A
braham
Ver
s
ion 5
.
1
.
3
commit
|
commitdiff
|
tree
2016-07-12
Mark Abraham
M
e
r
g
e
branch releas
e
-20
1
6
commit
|
commitdiff
|
tree
2016-07-12
Mar
k
Abra
h
am
Fix t
r
r magic number
reading
commit
|
commitdiff
|
tree
2016-07-11
M
ark Abraham
Fix gmx
mdru
n
-me
m
bed
-
ntmpi -
1
commit
|
commitdiff
|
tree
2016-07-11
Erik
L
ind
a
hl
Fix me
m
bed
w
ith
p
a
rtial revert of 29943
f
commit
|
commitdiff
|
tree
2016-07-11
M
ichael S
h
i
r
ts
Fix for
i
ncorr
e
ctly setting expanded ensemble when
.
.
.
commit
|
commitdiff
|
tree
2016-07-11
Mark Ab
r
aha
m
F
ix reg
r
e
s
s
io
n
test down
l
oad md5su
m
commit
|
commitdiff
|
tree
2016-07-09
M
a
rk Abraham
First 2016 release ca
n
di
d
at
e
commit
|
commitdiff
|
tree
2016-07-09
Eri
k
L
i
ndahl
Hardware detection clean-up
a
nd pre/p
o
st-proce
s
sing
commit
|
commitdiff
|
tree
2016-07-08
Jochen Hub
U
pdat
e
d g_wham for the new pull setup
commit
|
commitdiff
|
tree
2016-07-08
Mark Abra
h
am
Merge branch release-5-1 into
r
eleas
e
-2016
commit
|
commitdiff
|
tree
2016-07-08
David van der S
p
oel
Intro
d
uce fatal error for too few
frames
i
n gmx do
s
.
commit
|
commitdiff
|
tree
2016-07-08
M
a
rk
Abraham
S
implify S
I
MD
c
ompiler f
l
a
g
co
n
struct
i
on
commit
|
commitdiff
|
tree
2016-07-08
Erik Lind
a
hl
Add d
e
t
ection for ARMv7
c
yc
l
e coun
t
er support
commit
|
commitdiff
|
tree
2016-07-07
Mark Abrah
a
m
Move c
o
nsistency
check for number
of threads
commit
|
commitdiff
|
tree
2016-07-04
Mark Abraham
Fixes for Power7 big-endian
commit
|
commitdiff
|
tree
next