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Fix formatting of fatal errors in g_bar
2014-09-02
Eri
k
Lindahl
Fix formatting of fat
a
l
e
rrors in
g_
b
ar
commit
|
commitdiff
|
tree
2014-09-02
Roland
S
chulz
Fix
P
R
IN
T
_ALLOC_KB outpu
t
commit
|
commitdiff
|
tree
2014-09-02
Magn
u
s Lundbo
r
g
TNG F
i
x
for
GMX_DOUBLE builds and wh
e
re
Z
LIB is
not
.
.
.
commit
|
commitdiff
|
tree
2014-09-02
M
agnus Lun
d
bor
g
Fix d
a
ta block le
n
gt
h
wh
e
n unco
m
p
r
e
ssing T
N
G data
.
commit
|
commitdiff
|
tree
2014-09-01
Ma
g
nus Lundbor
g
TN
G
:
Handle
l
arge
files on
32 bi
t
systems
.
commit
|
commitdiff
|
tree
2014-09-01
Just
i
n Lemkul
U
p
da
t
ed x-axis
l
abel for g_wham
.
commit
|
commitdiff
|
tree
2014-09-01
M
a
gnu
s
Lundborg
When writing T
N
G include
fi
l
e
c
losing in wallcycle
.
commit
|
commitdiff
|
tree
2014-09-01
Mar
k
Abraham
Fi
x
and d
o
cument issues with templat
e
.
cpp
commit
|
commitdiff
|
tree
2014-09-01
Mark Abr
a
ham
Mer
g
e "Merg
e
branch rele
a
s
e-4-6 into release-5-0
"
i
nto
.
.
.
commit
|
commitdiff
|
tree
2014-09-01
M
a
rk Abraham
Fixes
a
n
d upda
t
e
s
to BlueGene/Q support
commit
|
commitdiff
|
tree
2014-09-01
M
ark A
b
raham
Merge "Merge branch
r
elease-4-6 int
o
release-5-0" int
o
.
.
.
commit
|
commitdiff
|
tree
2014-08-31
Erik Lindahl
A
dded ne
g
ative zero preprocessor constants
commit
|
commitdiff
|
tree
2014-08-28
Be
r
k
Hess
Fixed two PME is
s
ues with MPI
+
O
p
en
M
P
commit
|
commitdiff
|
tree
2014-08-24
Berk
Hess
In
i
tia
l
ize unused ve
l
ocity c
o
nst
r
aint components
commit
|
commitdiff
|
tree
2014-08-23
Mark Abraham
Unify d
o
cumentation
for w
e
bpage build
commit
|
commitdiff
|
tree
2014-08-22
Mark Abra
h
am
Fix
z
lib usage with TNG
commit
|
commitdiff
|
tree
2014-08-21
Magnu
s
Lundborg
Fi
x
ed
T
N
G memor
y
alignment
p
roblem and r
e
s
e
t
p
ointers
.
commit
|
commitdiff
|
tree
2014-08-20
E
r
ik L
i
ndahl
Add _GNU_SOURCE=
1
to find c
l
o
n
e() wit
h
PGI
commit
|
commitdiff
|
tree
2014-08-20
R
o
land Schulz
C
h
a
nge error to
w
a
r
ning for missing O
M
P_
N
UM_THREA
D
S
commit
|
commitdiff
|
tree
2014-08-20
E
r
i
k
Lindahl
Fix matrix pointer d
e
referen
c
e
bug in
update
.
c
commit
|
commitdiff
|
tree
2014-08-20
Erik
Lindahl
Enable SIMD register call
i
n
g
c
o
nvention
with gmx_simdcall
commit
|
commitdiff
|
tree
2014-08-20
E
r
i
k Lindahl
Add
c
ycle counters for 64-bit ARM
commit
|
commitdiff
|
tree
2014-08-20
Er
i
k Lindahl
Shorten pl
u
gin co
n
figu
r
ation message
commit
|
commitdiff
|
tree
2014-08-17
E
r
i
k Lindahl
F
ix Port
l
and compiler
wa
r
nin
g
s
commit
|
commitdiff
|
tree
2014-08-17
Ber
k
Hess
Halved the c
o
s
t
of the pul
l
communication
commit
|
commitdiff
|
tree
2014-08-17
Roland Schulz
Don't
build tests until they a
r
e
run
commit
|
commitdiff
|
tree
2014-08-16
Mark
A
b
r
aham
Fix gmx tune_pme with L
J
-
P
M
E
commit
|
commitdiff
|
tree
2014-08-16
Ma
r
k Abraham
Fix
w
allcycle co
u
nting with md-vv, sd and sd2
commit
|
commitdiff
|
tree
2014-08-16
Teemu Murtola
Dis
a
ble analysisda
t
a generic tests
i
f
n
ot c
o
mpilable
commit
|
commitdiff
|
tree
2014-08-14
B
er
k
H
e
ss
Corrected
S
IM
D
m
a
th overflow documentation
commit
|
commitdiff
|
tree
2014-08-11
Stefan Fleischmann
Avoid sta
c
k overflo
w
on
Windows with
C
Make > 2
.
8
.
10
.
2
commit
|
commitdiff
|
tree
2014-08-10
Erik Lind
a
hl
Improve
G
romac
s
porta
b
ili
t
y
commit
|
commitdiff
|
tree
2014-08-10
Erik Lind
a
hl
Rep
l
ace __LP64__ wit
h
check
f
or pointer si
z
e
commit
|
commitdiff
|
tree
2014-08-10
Berk Hes
s
Added checks for TPI + V
e
rlet
s
ch
e
me
commit
|
commitdiff
|
tree
2014-08-10
Roland
Schulz
Check MD5sum for
r
egressi
o
nte
s
t
commit
|
commitdiff
|
tree
2014-08-07
Erik Lindahl
Fix
p
o
rtabil
i
t
y
issue
w
ith ArrayRe
f
initialize
r
overloading
commit
|
commitdiff
|
tree
2014-08-07
Erik Li
n
dahl
Changed n
a
mes of
t
est
f
iles to a
v
oi
d
F
ujitsu compiler bug
commit
|
commitdiff
|
tree
2014-08-05
Berk
Hess
Fix
h
ang with LJ-
P
ME an
d
e
m
pty d
o
mains
commit
|
commitdiff
|
tree
2014-08-05
Roland Sch
u
lz
Workaround for ICC
14
commit
|
commitdiff
|
tree
2014-08-01
Erik Lindahl
Add
e
d tests fo
r
denormal and underfl
o
w for simd exp()
commit
|
commitdiff
|
tree
2014-07-28
Roland
S
chulz
F
i
x buil
d
of
b
i
nary p
a
c
kage
commit
|
commitdiff
|
tree
2014-07-28
R
oland Schulz
R
emove Random
1
2
3
/features
commit
|
commitdiff
|
tree
2014-07-25
Roland Sc
h
ulz
Workaroun
d
for ICC 14 bug
commit
|
commitdiff
|
tree
2014-07-24
Roland Sch
u
l
z
Fix Cygwin
+
Shar
e
d
-
L
ibs+
F
FTW
commit
|
commitdiff
|
tree
2014-07-21
R
ola
n
d
S
chu
l
z
Fix GMX_NONB
O
N
DED_N
U
M
_THREADS
!
=
GMX_PAIRSEARCH
_
NUM_THREADS
commit
|
commitdiff
|
tree
2014-07-16
T
eemu Murto
l
a
Fix HTML help and
m
an pages f
o
r commands with dashes
commit
|
commitdiff
|
tree
2014-07-13
Er
i
k L
i
ndahl
A
v
oid cl
a
ng/32 optimizatio
n
a
f
fecting IEEE endian detection
commit
|
commitdiff
|
tree
2014-07-11
Teemu Murtola
Fi
x
HTML links
t
hat contain file extensions
commit
|
commitdiff
|
tree
2014-07-09
Mark A
b
r
a
h
am
Quieten repeated
c
m
ak
e
run
s
commit
|
commitdiff
|
tree
2014-07-09
Ro
l
and S
c
hulz
F
ix
C
y
g
win build
commit
|
commitdiff
|
tree
2014-07-08
E
rik
L
indahl
Make IEE
E
754
c
heck mo
r
e
robu
s
t
commit
|
commitdiff
|
tree
2014-07-08
Teemu Mu
r
tola
Make selections ig
n
ore \r i
n
i
nput
commit
|
commitdiff
|
tree
2014-07-07
Ma
r
k Abrah
a
m
Fi
x
tarball and
i
nstall, particularly for I
N
STALL
commit
|
commitdiff
|
tree
2014-07-05
Ma
g
nus Lun
d
borg
Fix bug causing reading ne
x
t
frame not t
o
stop
.
commit
|
commitdiff
|
tree
2014-07-05
Magnus L
u
ndborg
F
i
x tng_num_fra
m
e_s
e
ts_get()
w
i
th
n
o
fram
e
sets
.
commit
|
commitdiff
|
tree
2014-07-05
Teemu Mur
t
ola
Re
i
nstantiate unsorted index group check
commit
|
commitdiff
|
tree
2014-07-05
R
o
lan
d
Schulz
Add ru
n
ning tests
t
o inst
a
ll
-
g
u
ide
commit
|
commitdiff
|
tree
2014-07-05
Teemu Murtola
U
pdate
so
m
e instal
l
a
t
i
on-related docs
commit
|
commitdiff
|
tree
2014-07-01
Mark Abraham
Fix G
M
ock to work o
n
M
S
VC
commit
|
commitdiff
|
tree
2014-06-29
Mar
k
Abraha
m
R
efer to "mixe
d
" precis
i
on i
n
u
s
e
r
-facing doc
u
ment
a
tion
commit
|
commitdiff
|
tree
2014-06-29
Berk
Hes
s
Take LJ-PME into account for
t
a
ble
s
pacing
commit
|
commitdiff
|
tree
2014-06-29
E
rik Lin
d
a
h
l
Fixed fr
e
e energy wi
t
h L
J
-
P
ME
commit
|
commitdiff
|
tree
2014-06-29
Ma
r
k Ab
r
aham
Co
n
vert
insta
l
l guide to
markdown
commit
|
commitdiff
|
tree
2014-06-29
Mark Abraham
Merg
e
"
Merge
r
elease-4-6 int
o
release-5-0" into relea
s
e
-
5-
0
commit
|
commitdiff
|
tree
2014-06-29
Berk
Hess
Updated LJ-PME docu
m
entation
commit
|
commitdiff
|
tree
2014-06-29
Rossen Apostolo
v
Use cosistent
style when referring to for
c
e fields
.
commit
|
commitdiff
|
tree
2014-06-29
Teemu
M
urto
l
a
Remove some hardcoded select
i
on
string buf
f
e
rs
commit
|
commitdiff
|
tree
2014-06-29
Rola
n
d
S
chulz
F
i
x
detection of i386 in
t
m
pi
commit
|
commitdiff
|
tree
2014-06-29
Erik Li
n
dahl
Enable rtp ang
l
e
/
d
ihedral entr
i
es not connected by
.
.
.
commit
|
commitdiff
|
tree
2014-06-29
M
i
ch
a
el Shirt
s
Allow
p
r
in
t
ing po
t
ential energies to
dhdl
.
xvg file
commit
|
commitdiff
|
tree
2014-06-29
D
a
vid
v
an der Spoel
Fix
e
s #1
5
3
2, SEGV in g_current
.
commit
|
commitdiff
|
tree
2014-06-29
Rola
n
d
S
c
hulz
Mer
g
e
"
Merge branch 'releas
e
-
4
-6' into release-5-0
.
.
.
commit
|
commitdiff
|
tree
2014-06-28
Rol
a
n
d
Schulz
Fix error f
o
r no 64bit
file support
commit
|
commitdiff
|
tree
2014-06-28
E
r
ik Lindahl
F
ixed CMAP gener
a
tion for alanine dipeptide special
.
.
.
commit
|
commitdiff
|
tree
2014-06-28
Ma
g
n
u
s
Lundborg
U
pd
a
te TNG build syst
e
m
commit
|
commitdiff
|
tree
2014-06-28
Mark Abr
a
ham
Use parallel termin
o
logy more cons
i
stently
commit
|
commitdiff
|
tree
2014-06-28
ngoga
De
f
a
u
l
t
SD i
n
teg
r
a
tor
is
now sd
1
by Nicu Goga
commit
|
commitdiff
|
tree
2014-06-27
E
r
i
k
L
ind
a
hl
Always set b-state posre
s
, even if identical to
a
-
s
tate
commit
|
commitdiff
|
tree
2014-06-27
E
rik Lindahl
U
pdate
g
_de
n
sity to ha
n
dl
e
bilaye
r
s bette
r
commit
|
commitdiff
|
tree
2014-06-27
Er
i
k L
i
ndahl
Fi
x
L
J
PME Lorentz
-
Berthelot combi
n
at
i
on rules
commit
|
commitdiff
|
tree
2014-06-27
Rossen Apostolov
Chan
g
ed
linking o
r
der to make Extrae work
.
commit
|
commitdiff
|
tree
2014-06-27
Eri
k
L
in
d
ahl
Improve PDB I/O (keep occupancy, b-factor, e
l
ement)
commit
|
commitdiff
|
tree
2014-06-27
Carst
e
n Kut
z
ner
R
emove obsolete pull-g
e
om
e
try
o
ption 'position' f
r
om
.
.
.
commit
|
commitdiff
|
tree
2014-06-27
Roland Schul
z
Fix
P
h
i Platform fil
e
for MPI
commit
|
commitdiff
|
tree
2014-06-27
Erik
Lindah
l
Avoid warnings
a
bo
u
t couplin
g
whe
n
f
ree_energy=
n
o
commit
|
commitdiff
|
tree
2014-06-27
Rossen Apostolov
Add
e
d
information a
b
out
d
i
h
edral restraints
.
commit
|
commitdiff
|
tree
2014-06-27
Rossen Apostolo
v
Remove
insta
l
l_manife
s
t
.
tx
t
du
r
ing
make cl
e
an
.
commit
|
commitdiff
|
tree
2014-06-26
Mark Abraha
m
Me
r
ge "Merge release-4-6 into release-5-0" into release
-
5-0
commit
|
commitdiff
|
tree
2014-06-25
Erik Lindah
l
Upda
t
e
d
Amber GBSA
p
arameters
commit
|
commitdiff
|
tree
2014-06-25
Erik Lindahl
Make source
compile under
Linux
X3
2
ABI
commit
|
commitdiff
|
tree
2014-06-25
Eri
k
Linda
h
l
Make
it harder for compiler to opti
m
ize away SIMD C
M
ake
.
.
.
commit
|
commitdiff
|
tree
2014-06-24
Mark Abraham
Manual fixes
commit
|
commitdiff
|
tree
2014-06-24
Magnus Lund
b
o
rg
Im
p
roved che
c
k t
o
d
ecide if
t
o add chai
n
/residue
.
commit
|
commitdiff
|
tree
2014-06-24
David
van der Spoel
Added ch
e
ck
i
n gr
o
mpp
for shells
a
nd
inputrec issues
.
commit
|
commitdiff
|
tree
2014-06-24
E
r
ik
L
indah
l
Fixed GROM
O
S assignment of PRO-NH termi
n
us torsions
commit
|
commitdiff
|
tree
2014-06-24
E
rik Linda
h
l
Make sure duplicates bonde
d
s
a
re set from hackblocks
commit
|
commitdiff
|
tree
2014-06-24
Erik Lin
d
ahl
Clean
u
p CMAP pla
c
e
men
t
in para
m
ete
r
list
commit
|
commitdiff
|
tree
2014-06-24
Erik Lin
d
ahl
Added mul
t
is
i
mulation info to log/output
commit
|
commitdiff
|
tree
2014-06-24
Rossen Apostolov
Ext
e
nd version checking
/
warnings for che
c
kpoint cont
i
nua
t
io
n
commit
|
commitdiff
|
tree
2014-06-23
Rosse
n
Ap
o
stolov
Added tip5
p
to
the list
o
f
w
a
t
e
rmod
e
ls in som
e
F
F
.
commit
|
commitdiff
|
tree
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