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Fix double linkage for tests
2014-09-18
Rola
n
d Schulz
Fix do
u
ble lin
k
a
ge for tests
commit
|
commitdiff
|
tree
2014-09-17
Roland
S
chulz
Add missing quot
e
s
commit
|
commitdiff
|
tree
2014-09-17
Roland
S
chulz
Fix shared
l
ibs for Mingw
commit
|
commitdiff
|
tree
2014-09-16
Roland
S
c
hulz
Fix warni
n
gs f
o
r ICC 15
commit
|
commitdiff
|
tree
2014-09-11
E
r
ik
L
i
ndahl
Enable
s
tatic anon na
m
espace
workaroun
d
o
n
p
aths
c
a
l
e
commit
|
commitdiff
|
tree
2014-09-04
Ro
l
and Schulz
Add Min
g
w w
a
rnings
commit
|
commitdiff
|
tree
2014-09-04
Erik Lindahl
K-computer specific modifica
t
ions
commit
|
commitdiff
|
tree
2014-09-04
C
hris
t
oph Jung
h
ans
cmake
:
m
issi
n
g
q
uote
commit
|
commitdiff
|
tree
2014-09-03
Eri
k
Lindah
l
Fixed sc
_
power=
=
4
8 crash in s
i
ngle prec
i
sion
commit
|
commitdiff
|
tree
2014-09-03
Mark A
b
r
aham
Fix mis-use o
f
f
abs i
n
LA
P
A
C
K
commit
|
commitdiff
|
tree
2014-09-03
Mark Abr
a
ham
M
ore hacking t
o
get the temp
l
ate t
o
detect a
n
d build
commit
|
commitdiff
|
tree
2014-09-03
R
oland Schulz
Fix
that TNG te
s
t
s
were not run
commit
|
commitdiff
|
tree
2014-09-03
Erik Lindahl
F
ixed prep
r
oces
s
or error
for A
V
X
_
12
8
_FMA
s
imd
commit
|
commitdiff
|
tree
2014-09-02
E
r
i
k Lin
d
ahl
Fix form
a
tting of fatal error
s
in g_bar
commit
|
commitdiff
|
tree
2014-09-02
Rola
n
d S
c
h
u
l
z
Fix PRI
N
T_ALL
O
C_KB ou
t
put
commit
|
commitdiff
|
tree
2014-09-02
Magnus Lundborg
TNG Fix for GMX_DOUBL
E
bui
l
ds and
where ZLIB is not
.
.
.
commit
|
commitdiff
|
tree
2014-09-02
Magnus Lundborg
Fix data block length when uncompressing T
N
G data
.
commit
|
commitdiff
|
tree
2014-09-01
Magnus Lundbo
r
g
TNG: Handle large files on
3
2 bit s
y
stems
.
commit
|
commitdiff
|
tree
2014-09-01
Justin Lemkul
Updated x-ax
i
s
label for
g_wham
.
commit
|
commitdiff
|
tree
2014-09-01
Magnus Lundbor
g
W
h
en w
r
iting TNG
i
n
clude f
i
l
e closing in wa
l
lcycle
.
commit
|
commitdiff
|
tree
2014-09-01
Mar
k
Abraha
m
Fix and
document issues with
t
e
m
pl
a
te
.
cpp
commit
|
commitdiff
|
tree
2014-09-01
M
a
rk A
b
r
aham
Merge "Mer
g
e br
a
nch
release-4-6 into release-5-0"
i
nto
.
.
.
commit
|
commitdiff
|
tree
2014-09-01
Mark Abr
a
ha
m
F
i
x
es and updates to
BlueG
e
ne/Q s
u
p
p
ort
commit
|
commitdiff
|
tree
2014-09-01
Mark Abraham
Merge "Merge
branch
r
e
le
a
se-4-6 into release-5-0" into
.
.
.
commit
|
commitdiff
|
tree
2014-08-31
E
r
ik Lindahl
Add
e
d ne
g
at
i
ve zero preprocessor constants
commit
|
commitdiff
|
tree
2014-08-28
Berk H
e
ss
F
ixed two
P
ME issues with M
P
I+OpenMP
commit
|
commitdiff
|
tree
2014-08-24
B
erk Hess
I
n
i
tialize unuse
d
velocity constraint comp
o
nents
commit
|
commitdiff
|
tree
2014-08-23
Mark Abraham
Unif
y
documentatio
n
for
web
p
a
ge build
commit
|
commitdiff
|
tree
2014-08-22
Mark Abraham
Fix zlib usage with T
N
G
commit
|
commitdiff
|
tree
2014-08-21
Magnus Lun
d
b
o
rg
Fixed TN
G
memory alignmen
t
problem and
reset pointers
.
commit
|
commitdiff
|
tree
2014-08-20
Erik L
i
ndahl
Add _GNU_SOURCE=1 to find clone() with
PGI
commit
|
commitdiff
|
tree
2014-08-20
R
o
land Schulz
Chan
g
e error to warning for missing OMP_NUM
_
THREADS
commit
|
commitdiff
|
tree
2014-08-20
Erik Lindahl
Fi
x
m
atrix
p
o
i
n
ter der
e
ference
b
ug in upda
t
e
.
c
commit
|
commitdiff
|
tree
2014-08-20
Eri
k
Lindahl
Enable SIMD re
g
is
t
er calling convention with
g
mx_simdc
a
ll
commit
|
commitdiff
|
tree
2014-08-20
Erik Lindahl
Add cycle counters f
o
r 64-bit ARM
commit
|
commitdiff
|
tree
2014-08-20
Er
i
k
Lindahl
Sh
o
rten plugi
n
configuration message
commit
|
commitdiff
|
tree
2014-08-17
E
rik L
i
nd
a
h
l
F
ix Por
t
land compiler
warnings
commit
|
commitdiff
|
tree
2014-08-17
Berk H
e
ss
Halved t
h
e cost of the p
u
ll communication
commit
|
commitdiff
|
tree
2014-08-17
R
o
lan
d
S
chulz
Don't build
t
ests un
t
il the
y
are r
u
n
commit
|
commitdiff
|
tree
2014-08-16
M
a
r
k
Abraham
Fix gmx
t
u
n
e_pme with
L
J-PME
commit
|
commitdiff
|
tree
2014-08-16
Mark Abraham
Fix wallcycle counting with md-
v
v, sd and sd2
commit
|
commitdiff
|
tree
2014-08-16
Teemu
M
urtola
Disable analy
s
isdata g
e
n
e
ric tests if not
c
omp
i
lable
commit
|
commitdiff
|
tree
2014-08-14
Berk Hess
Corrected SIMD m
a
t
h overflow documentat
i
on
commit
|
commitdiff
|
tree
2014-08-11
Stefan Fleisc
h
mann
Avoid stack overflow on Wind
o
ws with CM
a
ke
>
2
.
8
.
10
.
2
commit
|
commitdiff
|
tree
2014-08-10
Erik
L
i
n
da
h
l
Improve Gromacs portab
i
lity
commit
|
commitdiff
|
tree
2014-08-10
Erik
L
i
nd
a
hl
R
e
place __LP64__ with chec
k
f
or po
i
nter size
commit
|
commitdiff
|
tree
2014-08-10
Berk Hess
Added checks for TPI
+ Verlet scheme
commit
|
commitdiff
|
tree
2014-08-10
Roland Schu
l
z
Che
c
k MD5sum
f
or regressio
n
test
commit
|
commitdiff
|
tree
2014-08-07
E
r
i
k
Li
n
dahl
Fix
p
o
r
tabi
l
ity issue with A
r
rayRef i
n
itializer o
v
er
l
oading
commit
|
commitdiff
|
tree
2014-08-07
Erik Lindahl
Changed
n
a
mes of tes
t
files to avo
i
d Fuj
i
tsu compiler
bug
commit
|
commitdiff
|
tree
2014-08-05
Berk Hess
Fix hang w
i
t
h LJ-PME and empty
doma
i
ns
commit
|
commitdiff
|
tree
2014-08-05
R
o
land Schulz
Workaro
u
n
d for ICC 1
4
commit
|
commitdiff
|
tree
2014-08-01
Erik Lindahl
Added tests for denormal and underflow for simd
ex
p
()
commit
|
commitdiff
|
tree
2014-07-28
Roland Schulz
Fix bui
l
d
of b
i
n
a
ry packa
g
e
commit
|
commitdiff
|
tree
2014-07-28
Ro
l
a
n
d Schulz
Remove Random123/featu
r
es
commit
|
commitdiff
|
tree
2014-07-25
Ro
l
and Schulz
Workaround for ICC 14
b
ug
commit
|
commitdiff
|
tree
2014-07-24
Rol
a
nd Schulz
Fix Cygwin+
S
hared-Libs+FF
T
W
commit
|
commitdiff
|
tree
2014-07-21
Roland Sch
u
lz
Fi
x
GMX_NONBO
N
DE
D
_NUM_THRE
A
DS!=GMX_PAIR
S
EAR
C
H_NUM_THREADS
commit
|
commitdiff
|
tree
2014-07-16
Teemu Murtola
Fix HTML help and man pages fo
r
commands
with
d
a
shes
commit
|
commitdiff
|
tree
2014-07-13
Erik Lin
d
ah
l
Avoid c
l
ang/32 optimization affecting IEEE endi
a
n detection
commit
|
commitdiff
|
tree
2014-07-11
Te
e
m
u
Mur
t
ola
F
ix HTML lin
k
s that
c
ontain file extensions
commit
|
commitdiff
|
tree
2014-07-09
Mark Abraham
Qu
i
et
e
n re
p
eat
e
d cm
a
ke
r
un
s
commit
|
commitdiff
|
tree
2014-07-09
Rola
n
d Sc
h
ulz
Fix Cygwin build
commit
|
commitdiff
|
tree
2014-07-08
Erik
Lindahl
Make
IEEE75
4
check more robus
t
commit
|
commitdiff
|
tree
2014-07-08
Tee
m
u M
u
rtola
Make s
e
lections ign
o
re \r in inp
u
t
commit
|
commitdiff
|
tree
2014-07-07
Mark
A
braham
Fix
t
arb
a
l
l and ins
t
all, pa
r
ticular
l
y
for INSTA
L
L
commit
|
commitdiff
|
tree
2014-07-05
M
a
g
n
us Lun
d
bo
r
g
F
ix b
u
g ca
u
sing reading
nex
t
frame not to
s
top
.
commit
|
commitdiff
|
tree
2014-07-05
Magnus Lundborg
Fix tng_num_frame_sets_get() with
n
o fr
a
me sets
.
commit
|
commitdiff
|
tree
2014-07-05
Teemu Murtol
a
Rei
n
s
t
ant
i
ate unsort
e
d index gr
o
u
p
check
commit
|
commitdiff
|
tree
2014-07-05
Roland
S
chulz
Ad
d
running tests to inst
a
ll-gu
i
de
commit
|
commitdiff
|
tree
2014-07-05
Teem
u
Murtola
Update some
i
n
s
tallatio
n
-relate
d
docs
commit
|
commitdiff
|
tree
2014-07-01
Ma
r
k Abrah
a
m
Fix GM
o
ck t
o
work on MSVC
commit
|
commitdiff
|
tree
2014-06-29
Mark Abraham
Refer to
"mixed" precisio
n
in
u
s
er
-
facing documentation
commit
|
commitdiff
|
tree
2014-06-29
Berk
Hess
Ta
k
e
L
J
-
PME into acc
o
u
nt for ta
b
le spac
i
ng
commit
|
commitdiff
|
tree
2014-06-29
Erik Lindahl
Fix
e
d
fr
e
e ene
r
gy with LJ-PME
commit
|
commitdiff
|
tree
2014-06-29
Mark
A
b
raham
Convert in
s
tall guide to markdow
n
commit
|
commitdiff
|
tree
2014-06-29
Mark Abraham
Merge "Merge releas
e
-4-6
i
n
t
o release-
5
-0" into rele
a
s
e-5-0
commit
|
commitdiff
|
tree
2014-06-29
Berk Hess
Updated L
J
-PME doc
u
mentatio
n
commit
|
commitdiff
|
tree
2014-06-29
Rossen Apost
o
l
ov
Use c
o
si
s
tent style
w
hen
r
e
ferring to f
o
rce fi
e
lds
.
commit
|
commitdiff
|
tree
2014-06-29
Teemu
Murtola
Remove
s
ome
h
ard
c
oded selection string buffers
commit
|
commitdiff
|
tree
2014-06-29
Rola
n
d S
c
hu
l
z
Fix det
e
ction of i386
in tmpi
commit
|
commitdiff
|
tree
2014-06-29
E
r
ik Li
n
d
a
h
l
E
n
able rtp
a
ngle/dihedra
l
entries no
t
con
n
e
cted by
.
.
.
commit
|
commitdiff
|
tree
2014-06-29
M
i
c
hael Shirts
Allow
pr
i
nt
i
ng potential ener
g
i
e
s
to dhdl
.
xvg file
commit
|
commitdiff
|
tree
2014-06-29
David van der Sp
o
el
Fixes #
1
532, SEGV in g_current
.
commit
|
commitdiff
|
tree
2014-06-29
R
olan
d
Schulz
Mer
g
e "
M
e
r
ge branch
're
l
ease-4-6'
into re
l
ease-5-0
.
.
.
commit
|
commitdiff
|
tree
2014-06-28
Roland Schulz
Fix error for no 64
b
it file support
commit
|
commitdiff
|
tree
2014-06-28
Erik Lindahl
Fixed CMAP gener
a
tion f
o
r
alanine dipeptide
s
pecial
.
.
.
commit
|
commitdiff
|
tree
2014-06-28
Magnus Lundborg
Update TNG build system
commit
|
commitdiff
|
tree
2014-06-28
Mark Abraha
m
U
s
e parallel ter
m
inology more consis
t
ently
commit
|
commitdiff
|
tree
2014-06-28
ngoga
Defa
u
lt SD int
e
g
r
ator
is now sd1 b
y
Nic
u
Goga
commit
|
commitdiff
|
tree
2014-06-27
Erik
Lindah
l
A
l
ways set
b-state posres,
e
ven if identical to a-stat
e
commit
|
commitdiff
|
tree
2014-06-27
Eri
k
L
i
n
d
ahl
Update g_density to handl
e
bilayers b
e
tter
commit
|
commitdiff
|
tree
2014-06-27
Er
i
k Li
n
d
a
hl
Fix LJPME Lorentz-Berthelot combination ru
l
e
s
commit
|
commitdiff
|
tree
2014-06-27
Rosse
n
A
po
s
t
o
lov
Chan
g
ed
lin
k
ing order to make Ex
t
rae w
o
rk
.
commit
|
commitdiff
|
tree
2014-06-27
Erik Lind
a
hl
Improve PDB I/O
(
keep occupancy, b-
f
actor
,
eleme
n
t)
commit
|
commitdiff
|
tree
2014-06-27
Carst
e
n Ku
t
zner
R
e
move o
b
solete
pull-geomet
r
y
o
p
t
ion 'posit
i
on'
f
r
o
m
.
.
.
commit
|
commitdiff
|
tree
2014-06-27
Rolan
d
Schulz
F
i
x Ph
i
Platform
fil
e
for MPI
commit
|
commitdiff
|
tree
2014-06-27
Erik Lindahl
Avoid warnings about
coupling when free_energy=no
commit
|
commitdiff
|
tree
2014-06-27
Rossen Apost
o
lo
v
Added
informati
o
n about di
h
edral
restraints
.
commit
|
commitdiff
|
tree
2014-06-27
Rossen Apostolov
Remove install_manifest
.
tx
t
dur
i
ng make cle
a
n
.
commit
|
commitdiff
|
tree
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