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Merge branch 'release-4-5-patches' into release-4-6
2012-03-28
Szilard
P
a
ll
Merge bran
c
h
'release-4-5-
p
atche
s
' into r
e
lea
s
e-4-
6
commit
|
commitdiff
|
tree
2012-03-20
Ro
l
and Schu
l
z
F
i
x incorrect fclose usage
commit
|
commitdiff
|
tree
2012-03-14
Szil
a
rd
Pall
f
ix
e
d appendi
n
g
Open
M
P
co
m
piler optio
n
to fl
a
g list
commit
|
commitdiff
|
tree
2012-02-29
Szilard Pall
Me
r
ge br
a
nch 'relea
s
e
-4-5-p
a
t
c
hes' int
o
release-4-6
commit
|
commitdiff
|
tree
2012-02-02
Szila
r
d Pall
fixed confusing nonbonded kernel
p
oi
n
ter
i
ni
t
ialization
commit
|
commitdiff
|
tree
2012-02-02
Roland Sch
u
lz
Me
r
ges in t
h
reading
b
ranch as one
s
quashed commit
commit
|
commitdiff
|
tree
2012-01-17
Szi
l
ard Pall
F
i
x
e
d timing me
a
surement
s
.
commit
|
commitdiff
|
tree
2011-04-08
Szil
a
rd Pa
l
l
fixe
d
g_tune_pme t
o
pas
s
co
r
rectly boolean ar
g
umen
t
s
.
.
.
commit
|
commitdiff
|
tree
2011-02-23
Szilard Pall
added
c
m
ak
e
w
a
rning when
t
he
cache generated on another
.
.
.
commit
|
commitdiff
|
tree
2011-02-11
Szilard
P
all
fixed buggy det
e
ction
of hostname and time of build
.
.
.
commit
|
commitdiff
|
tree
2010-11-08
S
zilard Pall
M
erge bra
n
ch '
r
elease-4-5-patches' of git
.
gro
m
a
c
s
.
org
.
.
.
commit
|
commitdiff
|
tree
2010-11-05
Szilard
Pall
Merge branch 'release-4-5
-
patc
h
e
s' of
gi
t
.
g
r
omacs
.
o
rg
.
.
.
commit
|
commitdiff
|
tree
2010-11-03
S
zilard Pall
now i
t
's po
s
sible t
o
r
un binaries in the buil
d
tree
.
.
.
commit
|
commitdiff
|
tree
2010-10-29
Szila
r
d Pa
l
l
Merge branc
h
'release-4-5-pat
c
hes
'
of git
.
gromacs
.
org
.
.
.
commit
|
commitdiff
|
tree
2010-10-29
Szilard Pa
l
l
enabled G
M
X
_P
R
EFER_STATI
C
_LIBS
CMake option for
CYGWIN
commit
|
commitdiff
|
tree
2010-10-29
S
zi
l
ard Pall
fixed the def
a
ult for OpenMM plugi
n
dir
locatio
n
(bug
.
.
.
commit
|
commitdiff
|
tree
2010-10-29
Szilard
Pall
fixed ma
k
e install
-
mdrun issue (bu
g
#605)
commit
|
commitdiff
|
tree
2010-10-29
Szi
l
ard
Pall
(
r
e)a
d
ded "-dev"
s
uff
i
x
f
o
r the C
M
ake h
a
rdc
o
ded version
.
.
.
commit
|
commitdiff
|
tree
2010-10-29
Szilard Pall
a
d
ded CMak
e
option GMX_PR
E
FER_S
T
ATIC_LIBS (
a
lso fixes
.
.
.
commit
|
commitdiff
|
tree
2010-10-06
Szilard Pall
fixed syntax error
from comm
i
t bd5b2724
commit
|
commitdiff
|
tree
2010-10-05
Szilard
P
a
ll
improved option co
m
pat
i
bility chec
k
i
n
g with OpenMM
commit
|
commitdiff
|
tree
2010-10-01
S
zilard P
a
l
l
make insta
l
l-mdrun
now insta
l
les shared li
b
s
(fi
x
for
.
.
.
commit
|
commitdiff
|
tree
2010-09-20
Sz
i
lard Pall
FindFFT?[F] scripts can use a path provide
d
in
F
F
T
Wx
.
.
.
commit
|
commitdiff
|
tree
2010-09-08
Szilard Pall
Fixed
binary/lib suffix
i
ng inco
n
sistencie
s
(bu
g
539)
commit
|
commitdiff
|
tree
2010-09-07
Sz
i
lar
d
Pa
l
l
f
i
xed warnings
c
ause
d
by some uninitiali
z
e
d
v
ariab
l
es
commit
|
commitdiff
|
tree
2010-09-06
Szilard Pall
Mark a
d
vanced varia
b
l
e
s/o
p
t
i
ons that are
n
o
t
relevan
t
.
.
.
commit
|
commitdiff
|
tree
2010-09-06
Szil
a
rd Pall
Mark advanced GMX_BINARY_SUFFIX
and
GMX_LI
B
S_SUFFI
X
.
.
.
commit
|
commitdiff
|
tree
2010-09-01
Szilard Pall
Update
d
li
s
t
of supp
o
rted GPUs
commit
|
commitdiff
|
tree
2010-08-31
Szila
r
d
P
all
Merge
b
ranch 'release-4-5-patche
s
' of git://git
.
gromacs
.
.
.
commit
|
commitdiff
|
tree
2010-08-31
Szilard Pa
l
l
I
m
pro
v
ed option disablin
g
o
n
switchin
g
to
OpenMM build
.
.
.
commit
|
commitdiff
|
tree
2010-08-31
Szi
l
ard Pa
l
l
fixed/i
m
pro
v
e
d cmake FFTW3 detection
commit
|
commitdiff
|
tree
2010-08-03
Szil
a
rd
Pall
minor addition t
o
p
rev
i
us
gcc 4
.
1
.
x dis
a
bling
c
ommit
commit
|
commitdiff
|
tree
2010-08-03
Szilard Pall
Removed
g
cc 4
.
1
.
x check as bu
g
431 turn
e
d out
to b
e
.
.
.
commit
|
commitdiff
|
tree
2010-06-24
S
z
ilar
d
Pal
l
a
dditional fix to commit c
5
d62af0
7
d01b
8
, no
w
li
b
m
d
.
.
.
commit
|
commitdiff
|
tree
2010-06-24
S
zi
l
ard Pall
Merge branc
h
'master' of
git@git
.
groma
c
s
.
org:
g
romacs
commit
|
commitdiff
|
tree
2010-06-24
Szilard Pa
l
l
cmake su
p
port for user-defined binar
y
prefixes,
custom
.
.
.
commit
|
commitdiff
|
tree
2010-06-20
Szilard Pall
Merg
e
b
ranch 'master' o
f
git@
g
it
.
gromacs
.
org
:
grom
a
cs
commit
|
commitdiff
|
tree
2010-06-20
Szil
a
rd P
a
ll
Fixed
G
CC
version checking in cmake
commit
|
commitdiff
|
tree
2010-06-17
Szilar
d
Pall
M
e
rge bran
c
h 'master'
o
f
git@git
.
grom
a
cs
.
org:gromacs
commit
|
commitdiff
|
tree
2010-06-17
Szilard Pall
fixed
minor
b
ug
in o
p
en
m
m_wrapper
.
cpp
commit
|
commitdiff
|
tree
2010-06-17
Szilard Pall
Im
p
leme
n
ted (buggy)
g
cc 4
.
1
.
x check in cmake
.
commit
|
commitdiff
|
tree
2010-06-10
Szila
r
d Pall
fi
x
e
d warn
i
ngs in
g
mx_gpu
_
ut
i
ls and openmm_wrapper
commit
|
commitdiff
|
tree
2010-06-10
Szilard
Pall
Merge branch 'master' of git@
g
it
.
gr
o
macs
.
org:gromacs
commit
|
commitdiff
|
tree
2010-06-10
S
zilard
P
all
fi
x
ed
l
o
gging outpu
t
in do_md_openmm
commit
|
commitdiff
|
tree
2010-06-03
Szil
a
rd Pall
Merg
e
br
a
nch
'master' of git@
g
it
.
gromacs
.
o
rg:gro
m
acs
commit
|
commitdiff
|
tree
2010-06-01
Szilard
P
a
l
l
M
e
rge
b
ranch 'master' of git@git
.
gromacs
.
org:gromac
s
commit
|
commitdiff
|
tree
2010-06-01
Szilard Pall
f
i
xe
d
OpenMM interaction type chec
k
commit
|
commitdiff
|
tree
2010-05-31
Szilard
P
all
minor fixes in
dit
r
ibution files
commit
|
commitdiff
|
tree
2010-05-31
Szilard Pall
Me
r
ge bra
n
c
h
'
m
aster' of
g
it@git
.
gromacs
.
org:gromacs
commit
|
commitdiff
|
tree
2010-05-31
Sz
i
lard Pall
Updated README and INST
A
LL files, a
d
ded
R
EADME-GPU
.
.
.
commit
|
commitdiff
|
tree
2010-05-31
Szilard Pall
F
i
xed typo in CMakeL
i
sts for mdrun-gpu
commit
|
commitdiff
|
tree
2010-05-30
Sz
i
la
r
d P
a
ll
O
penMM:
a
dded combinati
o
n rule check,
disabled rest
r
aint
.
.
.
commit
|
commitdiff
|
tree
2010-05-30
S
z
ila
r
d Pall
Fix for MS
V
C linki
n
g
and r
e
lease-build
Ope
n
MM p
l
ug
i
n
.
.
.
commit
|
commitdiff
|
tree
2010-05-26
S
z
ilard Pall
Fixed s
o
me c
o
m
pile
r
warinigs, minor bugs a
n
d documentation
.
.
.
commit
|
commitdiff
|
tree
2010-05-19
Szilard Pall
Merge branch 'master' of git@git
.
gromacs
.
or
g
:grom
a
cs
commit
|
commitdiff
|
tree
2010-05-19
Szilard Pall
f
i
xed t
h
e PME tolerance "adju
s
tment" for Ope
n
MM
commit
|
commitdiff
|
tree
2010-05-12
S
z
ilard Pall
Merge branch
'
master'
of git@git
.
g
ro
m
a
c
s
.
org:gr
o
macs
commit
|
commitdiff
|
tree
2010-05-12
Szilard Pall
F
ix in o
p
en
m
m_
w
rapper which
m
ak
e
s
i
t work with MSVC
.
commit
|
commitdiff
|
tree
2010-05-12
Szilard
P
all
fixed signa
l
handling in md_
o
p
enmm
commit
|
commitdiff
|
tree
2010-05-12
Szilard
P
a
ll
Merge bra
n
ch 'ma
s
ter
'
of git@
g
it
.
groma
c
s
.
org:g
r
omacs
commit
|
commitdiff
|
tree
2010-05-12
Szilard Pall
m
inor fixes in
d
o
c
ument
a
tion
+ some debugging
c
ode
.
.
.
commit
|
commitdiff
|
tree
2010-05-12
S
z
ilar
d
Pall
adde
d
os-specifi
c
defin
e
s fr
o
m
cm
a
ke re
q
uired by memt
e
stG80
commit
|
commitdiff
|
tree
2010-05-10
Sz
i
lard Pall
MSVC
f
ix for gmx_p
a
rallel_
3
dfft
.
c
commit
|
commitdiff
|
tree
2010-05-10
S
z
il
a
r
d
Pall
on
l
y
issue
openmm constrints
w
arn
i
n
g
i
f constr
a
ins
t
a
.
.
.
commit
|
commitdiff
|
tree
2010-05-07
Sz
i
lard Pall
Me
r
ge branch 'ma
s
ter' of git@
g
it
.
gromacs
.
or
g
:gromac
s
commit
|
commitdiff
|
tree
2010-05-07
Szilard
P
a
l
l
temporary fix
f
or
compilation error with GMX_OPENMM=ON
commit
|
commitdiff
|
tree
2010-05-07
S
z
ilard Pall
M
e
rge br
a
nch 'master' of git@git
.
gromacs
.
org:gromacs
commit
|
commitdiff
|
tree
2010-05-07
Szilard P
a
ll
Merge branc
h
'master' of git@git
.
groma
c
s
.
org:
g
roma
c
s
commit
|
commitdiff
|
tree
2010-05-07
Szilard Pall
added
gromacs file hea
d
e
r
s
to the
O
p
enMM-relate
d
fi
l
es
commit
|
commitdiff
|
tree
2010-05-07
Szilard Pall
minor fixes,
do
c
umentat
i
o
n
and
slight API chang
e
in
.
.
.
commit
|
commitdiff
|
tree
2010-05-07
S
z
ilar
d
Pal
l
minor updates to FindGit and FindO
p
enMM
commit
|
commitdiff
|
tree
2010-05-07
Sz
i
lard Pall
updated Find
C
U
D
A to ver
s
i
o
n fro
m
cmake 2
.
8
.
1 for CUDA
.
.
.
commit
|
commitdiff
|
tree
2010-04-20
Szilard
Pall
Me
r
ge bran
c
h 'master'
of g
i
t@
g
i
t
.
gromacs
.
org:gromacs
commit
|
commitdiff
|
tree
2010-04-20
Szila
r
d Pal
l
doxygen comm
e
nts for the Ope
n
MM part
commit
|
commitdiff
|
tree
2010-04-16
S
z
ilard
Pall
added docu
m
entatio
n
for the openmm_wrapper
commit
|
commitdiff
|
tree
2010-04-16
Szil
a
r
d
Pall
formatting
fix of ope
n
mm wrapper -
g
ro
m
a
c
sified the
.
.
.
commit
|
commitdiff
|
tree
2010-04-13
Szilard Pall
c
l
eaned up a bunch op mess in do_m
d
_op
e
nmm
commit
|
commitdiff
|
tree
2010-04-13
Szilard
P
all
bugfix for do_
m
d_openmm - was
a
lwa
y
s pulling data from
.
.
.
commit
|
commitdiff
|
tree
2010-04-13
Szilard Pall
fixed timi
n
g b
u
g in
do_
m
d_op
e
nmm
commit
|
commitdiff
|
tree
2010-04-13
Szilard Pall
adde
d
some
m
ore su
p
ported G
P
Us
(
high-end
mo
b
ile and
.
.
.
commit
|
commitdiff
|
tree
2010-04-06
Szi
l
ar
d
Pall
M
e
r
g
e branch
'master' of git@git
.
g
r
omacs
.
o
r
g
:
g
romacs
commit
|
commitdiff
|
tree
2010-04-06
Szi
l
ar
d
Pall
no
w
g_bar looks for lamb
d
a on
l
y in the last direct
o
ry
.
.
.
commit
|
commitdiff
|
tree
2010-04-04
Szilard
P
a
ll
Fixed g_bar b
u
g in lambda value pa
r
sing from path
.
commit
|
commitdiff
|
tree
2010-03-29
Szilard Pall
fixed
gmxG
e
ne
r
ateVersionInf
o
.
cmake to produ
c
e
8
d
igit
.
.
.
commit
|
commitdiff
|
tree
2010-03-28
Szilard Pall
The
c
make
d
evel
o
p
m
ent i
n
formation genera
t
ing works
.
.
.
commit
|
commitdiff
|
tree
2010-03-28
Szilard
P
all
added Fin
d
Git
.
c
m
a
ke sc
r
ipt
commit
|
commitdiff
|
tree
2010-03-28
Szilard Pa
l
l
fi
x
for gmxGenera
t
eVersionInfo
.
c
make, now works wit
h
.
.
.
commit
|
commitdiff
|
tree
2010-03-25
Szilard Pall
f
ixed USE_V
E
R
S
ION
_
H Cmake op
t
ion
commit
|
commitdiff
|
tree
2010-03-18
Sz
i
lard
Pall
Merge branch 'master' of git@git
.
gromacs
.
org:g
r
omac
s
commit
|
commitdiff
|
tree
2010-03-18
Szilard Pall
f
i
xed the problem of vers
i
on
.
c n
o
t
bei
n
g buil
t
at the
.
.
.
commit
|
commitdiff
|
tree
2010-03-18
Szilard P
a
ll
a
d
d
e
d missin
g
VERS
I
ON prefi
x
to _
g
mx_ver_str
i
ng
commit
|
commitdiff
|
tree
2010-03-16
Szila
r
d
Pall
fix for
gen
v
ersion
.
sh to recogn
i
z
e
the git://
.
.
.
/gromacs
.
.
.
commit
|
commitdiff
|
tree
2010-03-16
Szilard Pall
Merg
e
branch 'master' o
f
g
i
t@git
.
grom
a
cs
.
org:gr
o
ma
c
s
commit
|
commitdiff
|
tree
2010-03-16
Szilard Pall
Cmake implement
a
ti
o
n to g
e
n
erate developme
n
t build
.
.
.
commit
|
commitdiff
|
tree
2010-01-28
Szil
a
rd P
a
l
l
Fi
x
ed deadlo
c
k occuring in gmx_
f
atal
.
c: introduced
.
.
.
commit
|
commitdiff
|
tree