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fixed g_tune_pme to pass correctly boolean arguments to mdrun
2011-04-08
Szila
r
d Pall
fixed g_tune_pm
e
to pa
s
s correctly boolean ar
g
u
ments
.
.
.
commit
|
commitdiff
|
tree
2011-02-23
Szilard Pall
a
d
d
ed cmake
w
a
r
n
i
ng when
t
he
ca
c
he generated on another
.
.
.
commit
|
commitdiff
|
tree
2011-02-11
Sz
i
lard Pall
fixed bugg
y
d
e
tection of hos
t
nam
e
and time of buil
d
.
.
.
commit
|
commitdiff
|
tree
2010-11-08
Szilard P
a
ll
Merge bran
c
h 'release-
4
-5-patches' of
g
it
.
gromacs
.
org
.
.
.
commit
|
commitdiff
|
tree
2010-11-05
S
z
ilard Pall
M
erge branch '
r
eleas
e
-4
-
5-patches' of git
.
grom
a
cs
.
o
r
g
.
.
.
commit
|
commitdiff
|
tree
2010-11-03
Szilard Pall
no
w
i
t
's possib
l
e to
run binaries in
t
h
e b
u
ild tree
.
.
.
commit
|
commitdiff
|
tree
2010-10-29
Szilard Pall
Merge branch 're
l
e
ase-4-5-pat
c
h
e
s' of git
.
gr
o
macs
.
org
.
.
.
commit
|
commitdiff
|
tree
2010-10-29
Szilar
d
Pall
enabled GMX_PREFER_STATIC_L
I
BS CMake
o
ption for CY
G
WIN
commit
|
commitdiff
|
tree
2010-10-29
Szilard Pall
f
ix
e
d th
e
default for Ope
n
MM plu
g
i
n
dir
l
ocation
(
bu
g
.
.
.
commit
|
commitdiff
|
tree
2010-10-29
Szilard Pall
fi
x
e
d m
a
ke
inst
a
ll-mdrun issue (b
u
g
#
605)
commit
|
commitdiff
|
tree
2010-10-29
Szilard Pa
l
l
(re)added "-dev" suffix for the CMake
h
a
r
d
coded version
.
.
.
commit
|
commitdiff
|
tree
2010-10-29
Szilard P
a
ll
added CMake
optio
n
GMX
_
PREF
E
R_STATIC_LIBS (also
f
i
xes
.
.
.
commit
|
commitdiff
|
tree
2010-10-06
Szilard Pall
fixed s
y
ntax error fr
o
m
c
o
mmit bd5b2724
commit
|
commitdiff
|
tree
2010-10-05
Szilar
d
P
a
ll
i
mproved opti
o
n compat
i
bi
l
i
ty check
i
ng wi
t
h OpenMM
commit
|
commitdiff
|
tree
2010-10-01
Szila
r
d P
a
l
l
make insta
l
l-mdrun now i
n
stall
e
s shared li
b
s
(
f
i
x
for
.
.
.
commit
|
commitdiff
|
tree
2010-09-20
Szilard P
a
ll
FindF
F
T?[F] scripts c
a
n u
s
e
a
path provided in
FFT
W
x
.
.
.
commit
|
commitdiff
|
tree
2010-09-08
Szilard Pall
Fixed
bi
n
ary/lib suffixing
inconsistencies (bug 53
9
)
commit
|
commitdiff
|
tree
2010-09-07
Szilard Pa
l
l
fix
e
d warnings caused by some uninit
i
a
l
ized variables
commit
|
commitdiff
|
tree
2010-09-06
Szilard Pall
Mark a
d
vanced variables/options that a
r
e not relevant
.
.
.
commit
|
commitdiff
|
tree
2010-09-06
Szi
l
ar
d
Pall
Mark advanced GMX_B
I
NARY_S
U
F
F
IX and G
M
X_LIB
S
_S
U
FFIX
.
.
.
commit
|
commitdiff
|
tree
2010-09-01
Szilard Pall
U
pd
a
ted list
o
f
supp
o
rted GPU
s
commit
|
commitdiff
|
tree
2010-08-31
Szilar
d
Pall
M
e
rge bran
c
h
'
relea
s
e-4
-
5-patches' of g
i
t
://git
.
gr
o
macs
.
.
.
commit
|
commitdiff
|
tree
2010-08-31
Szi
l
ard Pall
Impro
v
ed opt
i
on disabli
n
g on swit
c
hing to
O
penMM
b
u
i
ld
.
.
.
commit
|
commitdiff
|
tree
2010-08-31
Szilard P
a
ll
f
ixed/improved cmake
FFTW3 detection
commit
|
commitdiff
|
tree
2010-08-03
Sz
i
lard Pall
minor addi
t
ion to prev
i
us gcc 4
.
1
.
x disabl
i
ng co
m
mit
commit
|
commitdiff
|
tree
2010-08-03
Szilard
P
all
R
e
m
o
ved
g
cc 4
.
1
.
x check as bug
431
t
urne
d
o
u
t to be
.
.
.
commit
|
commitdiff
|
tree
2010-06-24
Szi
l
ard Pal
l
a
d
d
itional fix to commit c5d62af07d01b8, now libmd
.
.
.
commit
|
commitdiff
|
tree
2010-06-24
Szila
r
d
Pall
Me
r
ge
branch 'master' of
g
it
@
git
.
gromacs
.
org:
g
rom
a
cs
commit
|
commitdiff
|
tree
2010-06-24
S
z
i
lard P
a
ll
cmake
s
u
p
po
r
t f
o
r
user-defined bin
a
ry
pr
e
fixes
,
c
usto
m
.
.
.
commit
|
commitdiff
|
tree
2010-06-20
Szi
l
a
rd Pall
Merge bran
c
h
'maste
r
' of git@
g
it
.
gromacs
.
org:
g
romac
s
commit
|
commitdiff
|
tree
2010-06-20
Sz
i
lard P
a
ll
Fixed GCC
ve
r
sion
che
c
king in cmake
commit
|
commitdiff
|
tree
2010-06-17
Szilard Pall
Merge br
a
nch 'master'
of git@git
.
gromacs
.
org
:
gromac
s
commit
|
commitdiff
|
tree
2010-06-17
Szilard Pall
fixe
d
minor bug in o
p
enmm_w
r
apper
.
cpp
commit
|
commitdiff
|
tree
2010-06-17
Sz
i
lard Pa
l
l
Im
p
lemented (bugg
y
)
gcc
4
.
1
.
x
che
c
k in cmake
.
commit
|
commitdiff
|
tree
2010-06-10
Szila
r
d
Pall
fixed warnings
in gmx_gpu_utils
a
n
d o
p
e
nmm_w
r
apper
commit
|
commitdiff
|
tree
2010-06-10
S
zilard
Pall
Me
r
ge bra
n
ch 'ma
s
ter' of git@git
.
gro
m
acs
.
org:gromacs
commit
|
commitdiff
|
tree
2010-06-10
S
zilard Pall
fixe
d
l
o
gging ou
t
put
i
n do_md_op
e
nmm
commit
|
commitdiff
|
tree
2010-06-03
Szilar
d
Pall
Merge branch 'master' of
git@git
.
grom
a
cs
.
org:gromacs
commit
|
commitdiff
|
tree
2010-06-01
Szil
a
rd P
a
ll
Merge branch
'mas
t
er
'
of git@git
.
grom
a
c
s
.
o
rg:gro
m
ac
s
commit
|
commitdiff
|
tree
2010-06-01
Szi
l
ard Pal
l
fix
e
d OpenMM interaction type check
commit
|
commitdiff
|
tree
2010-05-31
Szil
a
rd Pall
minor fixes
i
n
ditribution files
commit
|
commitdiff
|
tree
2010-05-31
Szila
r
d
Pall
M
erge
branch '
m
a
s
ter' of
g
i
t@git
.
groma
c
s
.
org
:
g
ro
m
acs
commit
|
commitdiff
|
tree
2010-05-31
Szilar
d
Pall
Updated
README and INST
A
LL files,
a
d
d
ed RE
A
DME-GPU
.
.
.
commit
|
commitdiff
|
tree
2010-05-31
Szil
a
rd Pall
Fixed typo in CMak
e
Lists for mdru
n
-gpu
commit
|
commitdiff
|
tree
2010-05-30
S
zila
r
d Pall
OpenMM: added comb
i
nat
i
on
r
ule
c
h
eck, disabled restraint
.
.
.
commit
|
commitdiff
|
tree
2010-05-30
Szi
l
ard Pal
l
Fix for MSVC li
n
ki
n
g and release-bu
i
ld OpenMM plu
g
in
.
.
.
commit
|
commitdiff
|
tree
2010-05-26
Szi
l
a
rd Pall
Fixed
some comp
i
ler war
i
nigs, minor bugs and docum
e
n
tation
.
.
.
commit
|
commitdiff
|
tree
2010-05-19
Szilard Pall
Merge branch 'mast
e
r' of
gi
t
@gi
t
.
grom
a
c
s
.
org:grom
a
cs
commit
|
commitdiff
|
tree
2010-05-19
S
z
i
l
ard Pall
fixed t
h
e PME to
l
e
r
a
nce "adjus
t
ment" for OpenMM
commit
|
commitdiff
|
tree
2010-05-12
Szilard P
a
l
l
Merge branch
'
master' of git@gi
t
.
gromacs
.
o
r
g
:
gromacs
commit
|
commitdiff
|
tree
2010-05-12
Szil
a
rd P
a
ll
Fix
in op
e
nmm_wrapper
w
hich makes it
wor
k
with MSVC
.
commit
|
commitdiff
|
tree
2010-05-12
Szilard Pall
fixe
d
sig
n
al handling i
n
md_open
m
m
commit
|
commitdiff
|
tree
2010-05-12
Sz
i
lard Pall
M
erge branch
'master' of git@
g
it
.
gromacs
.
org:gromacs
commit
|
commitdiff
|
tree
2010-05-12
S
zil
a
rd P
a
l
l
minor fixes i
n
docume
n
tat
i
on + some debugging co
d
e
.
.
.
commit
|
commitdiff
|
tree
2010-05-12
Szil
a
rd Pall
a
dded
o
s
-
specific de
f
i
n
e
s from c
m
ake requ
i
red by memt
e
stG
8
0
commit
|
commitdiff
|
tree
2010-05-10
Szilard Pall
MSVC
f
ix
for gmx_p
a
rallel_3dfft
.
c
commit
|
commitdiff
|
tree
2010-05-10
Szil
a
rd Pall
only issue openmm cons
t
r
i
nts warning if const
r
ainsta
.
.
.
commit
|
commitdiff
|
tree
2010-05-07
Szilard Pa
l
l
Me
r
ge branch '
m
ast
e
r' of git@
g
i
t
.
groma
c
s
.
org:gro
m
acs
commit
|
commitdiff
|
tree
2010-05-07
Sz
i
lard Pal
l
temporary fix fo
r
com
p
ilation error with G
M
X_OPENMM=ON
commit
|
commitdiff
|
tree
2010-05-07
Sz
i
lard
P
a
ll
Merge b
r
anc
h
'master'
o
f
g
it@git
.
groma
c
s
.
org:gromacs
commit
|
commitdiff
|
tree
2010-05-07
Szila
r
d Pall
Merge branch 'm
a
ster' of git@git
.
gromacs
.
org:
g
r
o
macs
commit
|
commitdiff
|
tree
2010-05-07
S
z
ilard
P
all
add
e
d
gro
m
acs file headers to t
h
e OpenMM-rela
t
ed f
i
les
commit
|
commitdiff
|
tree
2010-05-07
Szi
l
ard P
a
ll
minor fixes, documentation
and slight API c
h
a
n
ge i
n
.
.
.
commit
|
commitdiff
|
tree
2010-05-07
Szilard Pall
minor updates
t
o FindGit and FindOpenMM
commit
|
commitdiff
|
tree
2010-05-07
S
z
ilard Pall
updated FindCUDA to version from cmak
e
2
.
8
.
1 for CUDA
.
.
.
commit
|
commitdiff
|
tree
2010-04-20
Szilard
P
all
Merge branch 'mast
e
r' of git
@
git
.
gromacs
.
or
g
:gromacs
commit
|
commitdiff
|
tree
2010-04-20
Szil
a
rd Pall
doxygen commen
t
s for the
OpenMM part
commit
|
commitdiff
|
tree
2010-04-16
Szilard Pal
l
added documentation
f
or t
h
e
o
penmm_w
r
a
pper
commit
|
commitdiff
|
tree
2010-04-16
Szil
a
r
d
P
all
formatting fix
of openmm wrapper - gromac
s
ified
t
h
e
.
.
.
commit
|
commitdiff
|
tree
2010-04-13
S
z
ilard Pall
cleaned up a bunch
op m
e
s
s in do_md_openmm
commit
|
commitdiff
|
tree
2010-04-13
Szilar
d
Pall
bugfix f
o
r d
o
_m
d
_op
e
nmm -
wa
s
alway
s
pulling data from
.
.
.
commit
|
commitdiff
|
tree
2010-04-13
S
zila
r
d Pall
fix
e
d timing bu
g
in do_md_openmm
commit
|
commitdiff
|
tree
2010-04-13
Szilard Pall
added some more supported GPUs
(
h
igh-end mobil
e
and
.
.
.
commit
|
commitdiff
|
tree
2010-04-06
Szilard Pall
Merg
e
branch 'master' of g
i
t@
g
it
.
gromacs
.
org:groma
c
s
commit
|
commitdiff
|
tree
2010-04-06
S
z
ilard Pall
now g_bar looks for lambda only in the l
a
st directo
r
y
.
.
.
commit
|
commitdiff
|
tree
2010-04-04
Szilard Pa
l
l
Fixed g_
b
ar bug i
n
lambda value parsing from path
.
commit
|
commitdiff
|
tree
2010-03-29
Szilard Pall
fixed gm
x
Gen
e
rateVersionInfo
.
c
make
t
o produ
c
e 8 digit
.
.
.
commit
|
commitdiff
|
tree
2010-03-28
Szilard
P
all
T
h
e cmake
d
e
v
e
l
opment in
f
o
r
ma
t
i
o
n
ge
n
erating works
.
.
.
commit
|
commitdiff
|
tree
2010-03-28
Sz
i
la
r
d Pa
l
l
ad
d
ed Find
G
it
.
c
m
ake s
c
ript
commit
|
commitdiff
|
tree
2010-03-28
Szilard Pal
l
fix for gmxGenerateVersionInfo
.
cmake, now works with
.
.
.
commit
|
commitdiff
|
tree
2010-03-25
Szilard Pall
f
ixed USE
_
VERSION_H Cma
k
e opti
o
n
commit
|
commitdiff
|
tree
2010-03-18
S
zilard Pall
Merge
b
ranc
h
'master' of git@git
.
gromac
s
.
org:gromac
s
commit
|
commitdiff
|
tree
2010-03-18
S
z
ila
r
d Pall
fixed the pro
b
l
em of version
.
c
no
t
being built at
t
he
.
.
.
commit
|
commitdiff
|
tree
2010-03-18
Szilard Pall
a
dded missing
V
ERSIO
N
prefix to _gmx_ver_str
i
n
g
commit
|
commitdiff
|
tree
2010-03-16
Szila
r
d
Pall
fix
for g
e
nversion
.
sh to recognize
the git://
.
.
.
/
gromac
s
.
.
.
commit
|
commitdiff
|
tree
2010-03-16
Szilard
P
a
l
l
M
e
r
g
e branch
'
m
aster' of git@git
.
gromacs
.
o
rg:groma
c
s
commit
|
commitdiff
|
tree
2010-03-16
S
z
ilard Pal
l
Cmake
i
mpl
e
m
entation to generate deve
l
opment build
.
.
.
commit
|
commitdiff
|
tree
2010-01-28
Szila
r
d P
a
ll
Fixed
d
eadlock occuring
in gmx_fatal
.
c:
introduced
.
.
.
commit
|
commitdiff
|
tree