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Fix double linkage for tests
2014-09-18
Roland Schu
l
z
Fix
d
ouble
l
inkage for
tests
commit
|
commitdiff
|
tree
2014-09-17
Roland Schulz
Add missing quotes
commit
|
commitdiff
|
tree
2014-09-17
Roland Schulz
Fix shared libs for Mi
n
gw
commit
|
commitdiff
|
tree
2014-09-16
Roland Sc
h
u
l
z
Fix warnings for ICC 15
commit
|
commitdiff
|
tree
2014-09-11
Eri
k
Linda
h
l
En
a
b
l
e
s
ta
t
ic anon namespac
e
worka
r
o
u
nd on pathsc
a
le
commit
|
commitdiff
|
tree
2014-09-04
Roland Sch
u
l
z
Add
M
ingw
warnings
commit
|
commitdiff
|
tree
2014-09-04
Erik L
i
ndah
l
K-co
m
put
e
r s
p
ecific modif
i
cati
o
ns
commit
|
commitdiff
|
tree
2014-09-04
Christo
p
h J
u
ng
h
ans
c
make:
m
i
s
sing quo
t
e
commit
|
commitdiff
|
tree
2014-09-03
Erik Lindahl
Fixed sc_power==48
c
rash in single precision
commit
|
commitdiff
|
tree
2014-09-03
Mark Abraham
Fix mis-use
of fabs in LAP
A
CK
commit
|
commitdiff
|
tree
2014-09-03
Mar
k
Abraham
M
ore hacking to get th
e
templa
t
e to detect and build
commit
|
commitdiff
|
tree
2014-09-03
Roland Schulz
Fix that
T
NG tests
were
n
o
t run
commit
|
commitdiff
|
tree
2014-09-03
Erik Li
n
d
ahl
Fixed pr
e
pr
o
cesso
r
error
f
or AVX_128_FMA
s
i
md
commit
|
commitdiff
|
tree
2014-09-02
Erik Lindahl
F
ix
f
ormatt
i
ng of fatal errors in
g
_bar
commit
|
commitdiff
|
tree
2014-09-02
Roland Schulz
Fix
P
R
I
NT
_
ALLOC_K
B
output
commit
|
commitdiff
|
tree
2014-09-02
Magnus L
u
ndborg
TNG
F
i
x
for GMX_DOUBLE buil
d
s
a
n
d
where ZLIB is not
.
.
.
commit
|
commitdiff
|
tree
2014-09-02
Magnus L
u
n
dborg
Fix data bl
o
ck leng
t
h when uncompressing TN
G
data
.
commit
|
commitdiff
|
tree
2014-09-01
Magnus Lundbor
g
T
N
G
: Handle l
a
r
g
e files on 32 bit systems
.
commit
|
commitdiff
|
tree
2014-09-01
Ju
s
tin Lemk
u
l
Up
d
ated x-axis la
b
el
f
o
r g_wha
m
.
commit
|
commitdiff
|
tree
2014-09-01
Magnu
s
Lundborg
When writ
i
ng TNG
i
nclu
d
e file closing in wallcycl
e
.
commit
|
commitdiff
|
tree
2014-09-01
M
ark Ab
r
aham
Fix an
d
d
o
cu
m
ent issues with template
.
cpp
commit
|
commitdiff
|
tree
2014-09-01
Mark A
b
raham
M
erge "Merge branc
h
rele
a
s
e-4-6
i
nto release-5-0" into
.
.
.
commit
|
commitdiff
|
tree
2014-09-01
Mark Ab
r
aham
Fixes and
u
pdates to BlueGene/Q support
commit
|
commitdiff
|
tree
2014-09-01
Mark Abraham
Merg
e
"Merge branch re
l
ease-4-6 into
release-5-0" into
.
.
.
commit
|
commitdiff
|
tree
2014-08-31
Eri
k
Lin
d
ahl
Added negati
v
e zero p
r
eprocesso
r
cons
t
ants
commit
|
commitdiff
|
tree
2014-08-28
Berk
H
ess
F
i
x
e
d two PME issu
e
s with MPI+
O
pen
M
P
commit
|
commitdiff
|
tree
2014-08-24
Berk Hess
Initi
a
li
z
e u
n
u
sed velocity constraint compo
n
ent
s
commit
|
commitdiff
|
tree
2014-08-23
Mark Abraham
Unify d
o
cum
e
ntation
f
or
webp
a
ge buil
d
commit
|
commitdiff
|
tree
2014-08-22
Mark Abraham
Fix zl
i
b
usa
g
e
w
ith TNG
commit
|
commitdiff
|
tree
2014-08-21
Magnus Lundborg
Fixed TNG memo
r
y alignment
p
roblem
a
n
d reset p
o
inters
.
commit
|
commitdiff
|
tree
2014-08-20
Erik Lindahl
Add
_
GNU_S
O
URCE=1 to find clone
(
) with PGI
commit
|
commitdiff
|
tree
2014-08-20
R
o
land
S
chulz
Change error to warning for missing OMP_
N
U
M_TH
R
EADS
commit
|
commitdiff
|
tree
2014-08-20
Erik Linda
h
l
Fi
x
m
atrix p
o
inter dereference
b
ug in
u
pdate
.
c
commit
|
commitdiff
|
tree
2014-08-20
E
rik Linda
h
l
Enab
l
e SIMD register cal
l
ing c
o
nv
e
n
t
ion with g
m
x
_simdcal
l
commit
|
commitdiff
|
tree
2014-08-20
Erik Linda
h
l
Add cycle counters for
6
4-bit ARM
commit
|
commitdiff
|
tree
2014-08-20
E
rik Lindahl
Shorte
n
plugin
configur
a
t
i
on me
s
sage
commit
|
commitdiff
|
tree
2014-08-17
E
r
ik Lin
d
a
hl
Fix Portl
a
nd compiler warnin
g
s
commit
|
commitdiff
|
tree
2014-08-17
Berk
Hess
Halved the c
o
st o
f
the
pull
communication
commit
|
commitdiff
|
tree
2014-08-17
Roland
Schulz
Don't buil
d
tes
t
s until they ar
e
run
commit
|
commitdiff
|
tree
2014-08-16
Ma
r
k
A
braham
Fix
gmx tune_
p
me with LJ-
P
ME
commit
|
commitdiff
|
tree
2014-08-16
Mark Ab
r
a
ham
Fix wallcycle
counting with md-
v
v, sd and sd2
commit
|
commitdiff
|
tree
2014-08-16
T
e
e
m
u Murtol
a
Disab
l
e analysisdata generic tests if
n
ot
compilable
commit
|
commitdiff
|
tree
2014-08-14
B
e
r
k H
e
ss
C
o
r
rected
S
I
MD math overf
l
ow
d
ocumentation
commit
|
commitdiff
|
tree
2014-08-11
Stefan F
l
ei
s
chmann
Avoid
st
a
ck overfl
o
w on
W
i
ndows with
C
Mak
e
> 2
.
8
.
10
.
2
commit
|
commitdiff
|
tree
2014-08-10
E
rik Lindahl
Improv
e
Gr
o
macs port
a
bility
commit
|
commitdiff
|
tree
2014-08-10
Erik Lindahl
Replac
e
__LP6
4
__ with check for p
o
in
t
er size
commit
|
commitdiff
|
tree
2014-08-10
B
e
r
k Hess
A
d
d
e
d checks fo
r
T
P
I + Verlet scheme
commit
|
commitdiff
|
tree
2014-08-10
Ro
l
and Schulz
Chec
k
MD
5
s
u
m for
r
eg
r
essiontest
commit
|
commitdiff
|
tree
2014-08-07
Er
i
k Lindahl
Fix portabil
i
ty is
s
u
e with Arra
y
R
ef initializer ov
e
rloadi
n
g
commit
|
commitdiff
|
tree
2014-08-07
Erik Lindahl
Ch
a
n
g
ed names
of
test fil
e
s to avoid Fujitsu co
m
p
iler bug
commit
|
commitdiff
|
tree
2014-08-05
Ber
k
Hess
Fix hang
w
ith LJ-PME and
e
mpty dom
a
ins
commit
|
commitdiff
|
tree
2014-08-05
Rola
n
d S
c
hulz
W
orkaround for ICC 14
commit
|
commitdiff
|
tree
2014-08-01
Erik L
i
ndahl
Adde
d
tests
for
de
n
ormal and
u
nder
f
low fo
r
si
m
d ex
p
()
commit
|
commitdiff
|
tree
2014-07-28
Roland Schulz
F
i
x
b
u
i
l
d of binary package
commit
|
commitdiff
|
tree
2014-07-28
Roland S
c
hulz
R
e
move Random123/featu
r
es
commit
|
commitdiff
|
tree
2014-07-25
Roland Schulz
W
o
rka
r
oun
d
for ICC 14 bug
commit
|
commitdiff
|
tree
2014-07-24
Roland Schulz
Fix Cygwin+Shared-Libs+FFTW
commit
|
commitdiff
|
tree
2014-07-21
Roland Schulz
Fix GMX_NONB
O
NDED_NU
M
_THREADS!=GMX
_
PAIRSEARCH_NUM_THREADS
commit
|
commitdiff
|
tree
2014-07-16
Teemu Murtola
F
i
x
HTML
h
elp an
d
m
a
n pages for c
o
mma
n
ds with dashes
commit
|
commitdiff
|
tree
2014-07-13
Erik Lindahl
Avoid
clan
g
/32 optimiz
a
tion affecting
IEEE endian detection
commit
|
commitdiff
|
tree
2014-07-11
Teemu
M
urtola
Fix H
T
ML links that contain
f
i
le
e
x
tensions
commit
|
commitdiff
|
tree
2014-07-09
Mark
Ab
r
a
ham
Quieten re
p
e
ated cma
k
e r
u
ns
commit
|
commitdiff
|
tree
2014-07-09
Ro
l
and Schulz
F
i
x Cygwin build
commit
|
commitdiff
|
tree
2014-07-08
Erik Lindah
l
Make IEE
E
754
c
h
eck more robus
t
commit
|
commitdiff
|
tree
2014-07-08
Teemu Mu
r
t
ola
Make selection
s
igno
r
e
\r in input
commit
|
commitdiff
|
tree
2014-07-07
Mark Abraham
F
i
x ta
r
b
all a
n
d in
s
t
all, p
a
rt
i
cul
a
rly for INSTALL
commit
|
commitdiff
|
tree
2014-07-05
Magnus Lun
d
borg
Fix bug causing
reading next frame not t
o
stop
.
commit
|
commitdiff
|
tree
2014-07-05
Magnu
s
Lundborg
Fix tng_num_fra
m
e
_
sets
_
get
(
) with no frame
sets
.
commit
|
commitdiff
|
tree
2014-07-05
Teemu Murt
o
l
a
Re
i
nstantiate u
n
sorted in
d
ex group
chec
k
commit
|
commitdiff
|
tree
2014-07-05
Roland
Sc
h
u
l
z
Add runnin
g
tests
t
o
instal
l
-guide
commit
|
commitdiff
|
tree
2014-07-05
Teemu Murtola
Update some ins
t
alla
t
ion-relat
e
d docs
commit
|
commitdiff
|
tree
2014-07-01
Mark Abraham
Fix GMock to work
on MSVC
commit
|
commitdiff
|
tree
2014-06-29
Mark Ab
r
aham
Re
f
e
r to "m
i
x
ed" precision in user
-
facing documentation
commit
|
commitdiff
|
tree
2014-06-29
Berk
Hess
Take L
J
-PME
i
nto account for table
s
pacing
commit
|
commitdiff
|
tree
2014-06-29
Erik Lindahl
Fi
x
ed free en
e
rgy
with LJ
-
P
M
E
commit
|
commitdiff
|
tree
2014-06-29
Mark Abraham
Convert instal
l
gui
d
e to markdown
commit
|
commitdiff
|
tree
2014-06-29
Mark Abraha
m
Merge "Merge release-4-
6
into relea
s
e-5-0
"
into rel
e
ase
-
5-0
commit
|
commitdiff
|
tree
2014-06-29
B
e
r
k
Hess
U
pdated LJ-PME documentatio
n
commit
|
commitdiff
|
tree
2014-06-29
Ro
s
sen Apostolov
Use cosistent style w
h
en referring to force fields
.
commit
|
commitdiff
|
tree
2014-06-29
Teemu Murto
l
a
Rem
o
v
e some
hardcoded select
i
on strin
g
buf
f
ers
commit
|
commitdiff
|
tree
2014-06-29
R
o
land Sch
u
l
z
F
ix d
e
tectio
n
of i3
8
6 in tmpi
commit
|
commitdiff
|
tree
2014-06-29
E
rik Lindahl
En
a
ble r
t
p a
n
gl
e
/di
h
edral entries not co
n
nec
t
ed by
.
.
.
commit
|
commitdiff
|
tree
2014-06-29
Michael Shirts
A
llow
p
rinting potential energi
e
s to dhdl
.
xv
g
file
commit
|
commitdiff
|
tree
2014-06-29
David van der
S
p
oel
Fixes #1532,
SEGV in g
_
curre
n
t
.
commit
|
commitdiff
|
tree
2014-06-29
Roland Schulz
M
e
rge "Mer
g
e branc
h
'release-4-6' into re
l
ease-5
-
0
.
.
.
commit
|
commitdiff
|
tree
2014-06-28
Roland Schulz
Fix erro
r
f
o
r n
o
64bit fi
l
e
sup
p
ort
commit
|
commitdiff
|
tree
2014-06-28
Erik Linda
h
l
F
i
xed CMAP gen
e
r
a
tion for alanine dipe
p
tide s
p
ec
i
al
.
.
.
commit
|
commitdiff
|
tree
2014-06-28
Magnus Lundborg
Update TNG bui
l
d system
commit
|
commitdiff
|
tree
2014-06-28
Mark Abraham
Use parallel terminology m
o
r
e consistently
commit
|
commitdiff
|
tree
2014-06-28
ngo
g
a
Defau
l
t SD integrator is now s
d
1 by
N
icu
Goga
commit
|
commitdiff
|
tree
2014-06-27
Erik Lindahl
A
l
w
a
ys set b-state p
o
s
res,
e
v
e
n if identical to a
-
state
commit
|
commitdiff
|
tree
2014-06-27
E
rik Lindahl
Update
g_densi
t
y to handle bilayers be
t
ter
commit
|
commitdiff
|
tree
2014-06-27
Eri
k
Lindahl
Fix
LJPME Lorentz-Berth
e
lot combination
r
ules
commit
|
commitdiff
|
tree
2014-06-27
Rossen Ap
o
stolov
Cha
n
ged linking order to
make Extrae work
.
commit
|
commitdiff
|
tree
2014-06-27
Erik Lindahl
I
m
prove
PDB I/
O
(keep occupancy, b
-
f
ac
t
or, element)
commit
|
commitdiff
|
tree
2014-06-27
Carsten Ku
t
zner
R
e
m
o
ve o
b
s
olete pull-geomet
r
y op
t
i
on 'positi
o
n' fr
o
m
.
.
.
commit
|
commitdiff
|
tree
2014-06-27
Roland Schulz
Fix Ph
i
Pla
t
f
o
rm fil
e
for MPI
commit
|
commitdiff
|
tree
2014-06-27
Erik L
i
ndahl
Avoid warnings about co
u
pling when free_e
n
e
r
g
y
=no
commit
|
commitdiff
|
tree
2014-06-27
Rossen Apostolov
A
dded information
about dihedral restraints
.
commit
|
commitdiff
|
tree
2014-06-27
Rossen Apo
s
tolov
Remove
i
nstall_man
i
f
e
st
.
txt during make cl
e
a
n
.
commit
|
commitdiff
|
tree
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