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improved option compatibility checking with OpenMM
2010-10-05
Szilard Pall
imp
r
oved option compati
b
ility checking w
i
t
h
Open
M
M
commit
|
commitdiff
|
tree
2010-10-01
Szilard Pall
ma
k
e
i
nstall-mdrun n
o
w
i
nstalles share
d
libs (fix for
.
.
.
commit
|
commitdiff
|
tree
2010-09-20
Szilard Pall
FindFF
T
?[F]
s
c
r
ip
t
s can use a pat
h
p
ro
v
ided in FFTW
x
.
.
.
commit
|
commitdiff
|
tree
2010-09-08
Szilard Pa
l
l
Fixe
d
binary
/
lib
s
uffix
i
ng i
n
consistencies (bug 539)
commit
|
commitdiff
|
tree
2010-09-07
S
zilard Pa
l
l
fixed warnings
c
a
u
sed
b
y so
m
e u
n
initialize
d
variab
l
es
commit
|
commitdiff
|
tree
2010-09-06
S
z
ilard
P
all
Mar
k
ad
v
a
nced va
r
iables/optio
n
s that are not relev
a
n
t
.
.
.
commit
|
commitdiff
|
tree
2010-09-06
Szilard Pall
Ma
r
k advanced GMX_BINARY_
S
UFFIX and GMX_LIBS_SUFF
I
X
.
.
.
commit
|
commitdiff
|
tree
2010-09-01
S
zilard P
a
ll
U
pdated list of supported GPUs
commit
|
commitdiff
|
tree
2010-08-31
Sz
i
lard Pall
Merge branch 're
l
ea
s
e
-4-5-p
a
tches' of
g
i
t:
/
/git
.
gromacs
.
.
.
commit
|
commitdiff
|
tree
2010-08-31
Szilard Pall
Impr
o
ved option
disabling on switching to
Open
M
M build
.
.
.
commit
|
commitdiff
|
tree
2010-08-31
Szilard
Pal
l
f
ixed/
i
mp
r
oved cmake FFT
W
3 detecti
o
n
commit
|
commitdiff
|
tree
2010-08-03
Szilard
P
al
l
minor addition to previus gcc 4
.
1
.
x disabling
c
o
mmit
commit
|
commitdiff
|
tree
2010-08-03
Szilard Pa
l
l
Removed gcc
4
.
1
.
x
check as bug
4
3
1
t
u
rned out to be
.
.
.
commit
|
commitdiff
|
tree
2010-06-24
S
zilar
d
Pall
additi
o
nal fix to c
o
mmi
t
c5d
6
2a
f
07d01b8, now libmd
.
.
.
commit
|
commitdiff
|
tree
2010-06-24
Szilard Pall
Merg
e
branch 'master' o
f
gi
t
@
git
.
g
romacs
.
org
:
gromacs
commit
|
commitdiff
|
tree
2010-06-24
Szilard
P
all
cma
k
e suppor
t
for
user
-
define
d
binary
p
refixes, c
u
stom
.
.
.
commit
|
commitdiff
|
tree
2010-06-20
Szilard P
a
ll
Me
r
ge
bran
c
h
'mast
e
r'
of git@gi
t
.
gro
m
acs
.
or
g
:gro
m
acs
commit
|
commitdiff
|
tree
2010-06-20
Szil
a
rd Pal
l
F
ixed GCC ver
s
ion
c
hecking in cmake
commit
|
commitdiff
|
tree
2010-06-17
Szil
a
rd Pall
Me
r
ge branch
'
master' of git@git
.
gro
m
acs
.
org:gromacs
commit
|
commitdiff
|
tree
2010-06-17
S
z
il
a
rd
P
all
fixe
d
m
i
nor bu
g
in openmm
_
wrapp
e
r
.
cpp
commit
|
commitdiff
|
tree
2010-06-17
Szi
l
a
rd
P
all
Im
p
lemente
d
(buggy) gcc 4
.
1
.
x check in cmake
.
commit
|
commitdiff
|
tree
2010-06-10
Szilard Pal
l
f
i
xed warn
i
ngs in
g
mx_gpu_
u
tils and openmm_wrapper
commit
|
commitdiff
|
tree
2010-06-10
Szilard Pall
Merge b
r
anch 'master' of git
@
git
.
gromacs
.
or
g
:gromacs
commit
|
commitdiff
|
tree
2010-06-10
Szilard
Pall
fixed log
g
ing output in d
o
_
md_openmm
commit
|
commitdiff
|
tree
2010-06-03
Szilard Pall
Merge branch 'master' of git
@
git
.
groma
c
s
.
or
g
:gromacs
commit
|
commitdiff
|
tree
2010-06-01
Szilard Pall
Me
r
ge branch 'master' of g
i
t@git
.
gromac
s
.
org:grom
a
cs
commit
|
commitdiff
|
tree
2010-06-01
Szilard Pall
fixed
O
pen
M
M
interaction
type check
commit
|
commitdiff
|
tree
2010-05-31
Szilard P
a
ll
min
o
r
fi
x
es in ditributi
o
n files
commit
|
commitdiff
|
tree
2010-05-31
S
z
ilar
d
Pa
l
l
M
e
rge branch 'm
a
s
t
er' of g
i
t@git
.
gromacs
.
org:gromacs
commit
|
commitdiff
|
tree
2010-05-31
Szilard
Pall
Updated README and INSTALL files, added README-G
P
U
.
.
.
commit
|
commitdiff
|
tree
2010-05-31
S
zilard
Pall
Fixed
t
ypo
i
n CMak
e
Lists for m
d
ru
n
-gpu
commit
|
commitdiff
|
tree
2010-05-30
Szilard Pall
OpenMM: ad
d
ed combinat
i
on rule
check, disabled res
t
raint
.
.
.
commit
|
commitdiff
|
tree
2010-05-30
S
z
ilard Pall
F
i
x for MSVC linking and
release-build OpenMM pl
u
gin
.
.
.
commit
|
commitdiff
|
tree
2010-05-26
Sz
i
lard Pall
F
ixed s
o
me comp
i
ler warini
g
s
, mino
r
bug
s
an
d
documentation
.
.
.
commit
|
commitdiff
|
tree
2010-05-19
Szilard Pall
M
er
g
e branch 'master' of gi
t
@git
.
gromacs
.
org:groma
c
s
commit
|
commitdiff
|
tree
2010-05-19
Szilard Pall
fixed t
h
e PME t
o
l
er
a
nce
"
adjustm
e
nt" f
o
r OpenMM
commit
|
commitdiff
|
tree
2010-05-12
Sz
i
lard P
a
ll
Mer
g
e branch 'master' of git@g
i
t
.
gromac
s
.
org:gromacs
commit
|
commitdiff
|
tree
2010-05-12
Szilard Pal
l
Fix i
n
o
p
enmm_wrapper wh
i
c
h
mak
e
s it work with
M
S
VC
.
commit
|
commitdiff
|
tree
2010-05-12
Szilard P
a
ll
fixed signal
h
andling in
m
d_op
e
nmm
commit
|
commitdiff
|
tree
2010-05-12
Szilard Pa
l
l
Merge
b
r
a
nch 'master'
of g
i
t@git
.
gr
o
m
a
cs
.
org:gromac
s
commit
|
commitdiff
|
tree
2010-05-12
Szi
l
ard Pall
m
i
nor fixes in documentation +
s
ome debuggin
g
cod
e
.
.
.
commit
|
commitdiff
|
tree
2010-05-12
Szilard Pall
adde
d
os-specific
defines from cmake required by mem
t
es
t
G8
0
commit
|
commitdiff
|
tree
2010-05-10
Szilard Pall
M
S
VC fix for gmx_p
a
ral
l
el
_
3dfft
.
c
commit
|
commitdiff
|
tree
2010-05-10
Szilard
Pall
o
nly
i
ssue op
e
nmm constr
i
nts
warnin
g
if c
o
nstra
i
ns
t
a
.
.
.
commit
|
commitdiff
|
tree
2010-05-07
Szilard
Pall
Merge
b
r
anch 'm
a
st
e
r'
of git@git
.
gromacs
.
org:g
r
omacs
commit
|
commitdiff
|
tree
2010-05-07
Szilard P
a
l
l
tempo
r
ar
y
fix for compi
l
a
t
ion e
r
r
o
r
wit
h
GMX_OPENMM=ON
commit
|
commitdiff
|
tree
2010-05-07
Szilar
d
Pall
Me
r
g
e branch 'maste
r
'
o
f git@
g
it
.
gromacs
.
org:gromacs
commit
|
commitdiff
|
tree
2010-05-07
Szilard Pa
l
l
Merge
b
ranch 'mas
t
er
'
o
f
git@
g
it
.
gromacs
.
org:gromac
s
commit
|
commitdiff
|
tree
2010-05-07
Szilar
d
P
a
ll
add
e
d gromacs file headers to the OpenMM-
r
elated
f
i
l
es
commit
|
commitdiff
|
tree
2010-05-07
Szilard Pall
minor fixes
,
docu
m
entation and
s
l
ight API ch
a
nge in
.
.
.
commit
|
commitdiff
|
tree
2010-05-07
S
z
ilard Pall
minor updates to
F
indGit and Fi
n
dOpenMM
commit
|
commitdiff
|
tree
2010-05-07
S
z
i
lard Pall
upd
a
ted FindCUDA
t
o
version
from cma
k
e
2
.
8
.
1 fo
r
C
U
D
A
.
.
.
commit
|
commitdiff
|
tree
2010-04-20
Szila
r
d Pall
Merge bra
n
ch 'maste
r
' o
f
g
it@g
i
t
.
grom
a
cs
.
or
g
:gro
m
a
cs
commit
|
commitdiff
|
tree
2010-04-20
Szilard
Pa
l
l
doxyge
n
commen
t
s for the OpenMM part
commit
|
commitdiff
|
tree
2010-04-16
Szilard
Pall
added
docu
m
e
n
tation for the openmm_wrap
p
er
commit
|
commitdiff
|
tree
2010-04-16
S
z
ilard Pa
l
l
formatting fix
o
f openmm w
r
apper - gromacsifi
e
d th
e
.
.
.
commit
|
commitdiff
|
tree
2010-04-13
S
zilard Pal
l
cleaned up a bunch op mess in do_md_openmm
commit
|
commitdiff
|
tree
2010-04-13
Szilard Pal
l
b
u
g
f
ix f
o
r do_md_ope
n
mm - was always pulling data
from
.
.
.
commit
|
commitdiff
|
tree
2010-04-13
Szilard Pall
fixed t
i
m
ing bug in do_md_openmm
commit
|
commitdiff
|
tree
2010-04-13
Sz
i
lard Pall
a
dded some more supported GPUs (hig
h
-en
d
m
o
b
i
le and
.
.
.
commit
|
commitdiff
|
tree
2010-04-06
Szilard Pall
M
erg
e
b
r
anch 'master' of
g
i
t@g
i
t
.
groma
c
s
.
org:
g
rom
a
cs
commit
|
commitdiff
|
tree
2010-04-06
Szilard Pall
n
ow
g
_bar looks f
o
r
l
a
mbda o
n
l
y
in
the last directory
.
.
.
commit
|
commitdiff
|
tree
2010-04-04
Szilard P
a
ll
Fixe
d
g_ba
r
bug i
n
lambda value pa
r
sing f
r
om path
.
commit
|
commitdiff
|
tree
2010-03-29
Szilard
P
all
fixe
d
gmxGen
e
rateVersionInfo
.
cmake to p
r
oduce 8 digit
.
.
.
commit
|
commitdiff
|
tree
2010-03-28
Szil
a
rd Pall
The cmake developm
e
n
t
inf
o
r
m
a
tio
n
generating works
.
.
.
commit
|
commitdiff
|
tree
2010-03-28
S
z
ilar
d
Pa
l
l
added Fin
d
Git
.
cmake script
commit
|
commitdiff
|
tree
2010-03-28
S
z
ilard
Pall
fix for gmxGenerateVersionI
n
fo
.
cma
k
e, now works
w
ith
.
.
.
commit
|
commitdiff
|
tree
2010-03-25
Szilar
d
Pall
fix
e
d
U
SE_VERSION_H Cmake option
commit
|
commitdiff
|
tree
2010-03-18
Szil
a
rd Pal
l
Merge
b
ranch 'master' of git@git
.
gro
m
acs
.
org:gromacs
commit
|
commitdiff
|
tree
2010-03-18
S
zi
l
ard Pa
l
l
f
ix
e
d
t
he
probl
e
m of version
.
c
not b
e
i
ng built at t
h
e
.
.
.
commit
|
commitdiff
|
tree
2010-03-18
Szilard P
a
l
l
a
d
ded
m
i
ssing V
E
RSION prefix
to _gmx_ver_string
commit
|
commitdiff
|
tree
2010-03-16
Szila
r
d Pall
fi
x
for genversion
.
sh to recogn
i
ze the gi
t
:
//
.
.
.
/
gro
m
acs
.
.
.
commit
|
commitdiff
|
tree
2010-03-16
Sz
i
la
r
d
P
al
l
M
erge branch
'
mas
t
er' of g
i
t@git
.
g
ro
m
acs
.
org
:
gromacs
commit
|
commitdiff
|
tree
2010-03-16
Szilard
Pall
Cmake implem
e
ntation to generate d
e
velopment buil
d
.
.
.
commit
|
commitdiff
|
tree
2010-01-28
Szilard Pall
Fixe
d
deadlock o
c
curing in gmx_fatal
.
c:
i
nt
r
oduced
.
.
.
commit
|
commitdiff
|
tree