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added Verlet scheme and NxN non-bonded functionality
2012-10-02
Szilard Pall
added V
e
rlet scheme and NxN non-bo
n
ded
functional
i
ty
commit
|
commitdiff
|
tree
2012-09-03
Szilard Pa
l
l
Merge branch
'r
e
lea
s
e
-
4
-
5-patches' into release-4-6
commit
|
commitdiff
|
tree
2012-06-25
Szilard Pall
introduce gmx_omp wrapper for the Ope
n
MP API
commit
|
commitdiff
|
tree
2012-05-22
Sz
i
la
r
d Pall
a
d
ded explicit
s
qrtf to the float ver
s
io
n
of
n
orm
commit
|
commitdiff
|
tree
2012-05-02
Sz
i
l
a
rd
P
all
removed -finline-functio
n
s from the release gcc flags
commit
|
commitdiff
|
tree
2012-04-26
Szilard
P
all
Correct
e
d
four
i
ers
p
ac
i
ng description
commit
|
commitdiff
|
tree
2012-04-19
Szilard
P
all
compiler
f
lag fixes
commit
|
commitdiff
|
tree
2012-04-18
Szila
r
d Pall
a
d
d
ed m
i
s
s
in
g
#
if
d
ef arou
n
d #incl
u
d
e
"thread_mpi
.
h"
commit
|
commitdiff
|
tree
2012-04-15
S
zilard Pall
ena
b
l
e co
m
ma
n
d line
o
p
t
i
on c
h
ek
i
ng in
md
r
un
commit
|
commitdiff
|
tree
2012-03-28
S
z
ilard Pall
M
erge branc
h
'release-4-5-patches' i
n
to r
e
l
ease-4-6
commit
|
commitdiff
|
tree
2012-03-20
Roland Schulz
F
i
x incorre
c
t
f
close usage
commit
|
commitdiff
|
tree
2012-03-14
S
zilard Pall
fixed app
e
ndin
g
OpenMP compiler option to flag
l
ist
commit
|
commitdiff
|
tree
2012-02-29
S
zilard Pall
Me
r
ge branch 'rele
a
se-4-
5
-pa
t
ch
e
s' into rele
a
se-4-
6
commit
|
commitdiff
|
tree
2012-02-02
Szilard Pall
fixed con
f
using no
n
bonded
kernel
poin
t
er
i
niti
a
lization
commit
|
commitdiff
|
tree
2012-02-02
Rol
a
nd Schulz
Merges in threadin
g
branch as one squashe
d
comm
i
t
commit
|
commitdiff
|
tree
2012-01-17
Szilard P
a
ll
Fixed timing
measure
m
ents
.
commit
|
commitdiff
|
tree
2011-04-08
Szi
l
ard
Pall
fixed g_tu
n
e_pme to pass
correctly boolean arguments
.
.
.
commit
|
commitdiff
|
tree
2011-02-23
Szilard Pal
l
ad
d
e
d
cmake
w
arn
i
ng when the
c
ache generated on a
n
other
.
.
.
commit
|
commitdiff
|
tree
2011-02-11
Szilard
Pall
f
i
xed buggy dete
c
tion of hostname an
d
time of buil
d
.
.
.
commit
|
commitdiff
|
tree
2010-11-08
S
z
ilard Pall
Me
r
ge bra
n
ch '
r
ele
a
se-4-5
-
patches' of git
.
g
romacs
.
or
g
.
.
.
commit
|
commitdiff
|
tree
2010-11-05
Szil
a
rd Pall
Me
r
ge branch 'release-4-5-
p
atches' of g
i
t
.
gromac
s
.
org
.
.
.
commit
|
commitdiff
|
tree
2010-11-03
Szil
a
r
d
Pall
n
o
w i
t
's
possible to run binari
e
s
i
n
t
h
e
b
uild tree
.
.
.
commit
|
commitdiff
|
tree
2010-10-29
Sz
i
lard
Pall
Merge branch
'
r
eleas
e
-4-5-patches
'
of
g
it
.
gr
o
m
a
cs
.
org
.
.
.
commit
|
commitdiff
|
tree
2010-10-29
Szila
r
d Pall
enabled
GMX_PREFER_STA
T
IC_LIBS CMak
e
o
p
t
ion for
CYGWIN
commit
|
commitdiff
|
tree
2010-10-29
Szilard Pall
f
ixed t
h
e
de
f
au
l
t
f
o
r OpenM
M
plugin
d
ir
lo
c
ation (bug
.
.
.
commit
|
commitdiff
|
tree
2010-10-29
Szilard Pall
fixed
m
ake install-mdrun issue (bug #605)
commit
|
commitdiff
|
tree
2010-10-29
Szil
a
rd Pall
(re)
a
dded "-dev" suff
i
x for th
e
C
M
ake hardcoded version
.
.
.
commit
|
commitdiff
|
tree
2010-10-29
Szila
r
d Pall
added CMake option GMX_P
R
EFER
_
S
TATIC_LIBS (also f
i
xes
.
.
.
commit
|
commitdiff
|
tree
2010-10-06
Szila
r
d Pall
fix
e
d syntax
e
rror from commit
b
d
5
b2724
commit
|
commitdiff
|
tree
2010-10-05
Szilard Pal
l
improved
o
p
tion compa
t
ibilit
y
checking with
O
p
enMM
commit
|
commitdiff
|
tree
2010-10-01
Szi
l
a
r
d Pall
make ins
t
all-mdrun now installes
s
hared
libs (fix f
o
r
.
.
.
commit
|
commitdiff
|
tree
2010-09-20
Szilard Pall
F
i
ndFFT?[
F
] scr
i
p
t
s can use
a
pat
h
provided in FF
T
Wx
.
.
.
commit
|
commitdiff
|
tree
2010-09-08
Szilard Pall
Fi
x
ed bina
r
y/li
b
s
u
ffixing
i
nconsistencies (bug 53
9
)
commit
|
commitdiff
|
tree
2010-09-07
Szilard Pall
f
ixe
d
warning
s
caused by so
m
e un
i
nitiali
z
e
d
v
a
riable
s
commit
|
commitdiff
|
tree
2010-09-06
Szilard Pal
l
Mark ad
v
a
n
ced variables/optio
n
s
th
a
t
are not relevant
.
.
.
commit
|
commitdiff
|
tree
2010-09-06
Szilard P
a
ll
Mark advanced
G
MX
_
BINARY_SU
F
F
IX and
GMX_LIBS_S
U
FFIX
.
.
.
commit
|
commitdiff
|
tree
2010-09-01
S
zilard Pa
l
l
Update
d
list of support
e
d GP
U
s
commit
|
commitdiff
|
tree
2010-08-31
Szil
a
rd Pall
M
er
g
e branch 'rel
e
ase-4-5-patches' of git://g
i
t
.
g
r
omacs
.
.
.
commit
|
commitdiff
|
tree
2010-08-31
S
z
ilard Pa
l
l
Improved option disabling on sw
i
t
c
hing to O
p
enMM build
.
.
.
commit
|
commitdiff
|
tree
2010-08-31
Sz
i
lard
P
all
fixed/im
p
r
o
v
ed cmake FFTW3 detection
commit
|
commitdiff
|
tree
2010-08-03
Szi
l
ard Pall
minor addition to
p
r
e
vius
g
cc
4
.
1
.
x d
i
sablin
g
commit
commit
|
commitdiff
|
tree
2010-08-03
Szila
r
d
Pall
Removed gcc 4
.
1
.
x check
a
s
bug 431 turned
out
t
o
be
.
.
.
commit
|
commitdiff
|
tree
2010-06-24
S
zila
r
d Pall
additional
fix to commit c5d62af07d01b8, now libm
d
.
.
.
commit
|
commitdiff
|
tree
2010-06-24
Szilard Pall
Mer
g
e b
r
anch 'master' of git
@
git
.
grom
a
c
s
.
org:gromacs
commit
|
commitdiff
|
tree
2010-06-24
Szil
a
rd Pa
l
l
cmake support for user-defined bin
a
r
y pref
i
xes, custom
.
.
.
commit
|
commitdiff
|
tree
2010-06-20
Szilard Pall
Merge branch 'maste
r
' of git@git
.
groma
c
s
.
org:gromacs
commit
|
commitdiff
|
tree
2010-06-20
Szilard Pall
F
i
xed G
C
C versi
o
n
ch
e
cking in cmake
commit
|
commitdiff
|
tree
2010-06-17
Szi
l
ard Pa
l
l
Merge
branch '
m
aster
'
o
f gi
t
@
git
.
gromacs
.
o
r
g:gromacs
commit
|
commitdiff
|
tree
2010-06-17
Sz
i
l
a
rd
P
al
l
fixed minor bug
in
o
p
e
n
mm
_
w
rapper
.
c
p
p
commit
|
commitdiff
|
tree
2010-06-17
S
z
ilard Pall
Implemented (bug
g
y) gcc 4
.
1
.
x check
i
n
cmake
.
commit
|
commitdiff
|
tree
2010-06-10
Szila
r
d P
a
ll
fixed war
n
i
ngs in gmx_gpu_utils and o
p
enmm_
w
rap
p
e
r
commit
|
commitdiff
|
tree
2010-06-10
Szilard
P
a
l
l
Merge branch 'master'
o
f gi
t
@
git
.
gromacs
.
org:g
r
o
m
ac
s
commit
|
commitdiff
|
tree
2010-06-10
S
zilard
P
all
fix
e
d loggi
n
g out
p
ut in do_md_openmm
commit
|
commitdiff
|
tree
2010-06-03
Szilard Pall
Merge bran
c
h 'ma
s
ter' of git@git
.
gromacs
.
o
r
g:groma
c
s
commit
|
commitdiff
|
tree
2010-06-01
S
z
ilard Pall
M
erge branch
'master' of git@git
.
gromacs
.
or
g
:
g
roma
c
s
commit
|
commitdiff
|
tree
2010-06-01
Szilard Pall
fixed Op
e
nMM interacti
o
n t
y
pe check
commit
|
commitdiff
|
tree
2010-05-31
Szilard Pall
mi
n
or fix
e
s i
n
ditribut
i
on fi
l
es
commit
|
commitdiff
|
tree
2010-05-31
Szilard Pa
l
l
Merge
b
r
a
n
ch 'master' o
f
git@git
.
gromacs
.
org:gro
m
acs
commit
|
commitdiff
|
tree
2010-05-31
S
z
ila
r
d Pall
Update
d
REA
D
ME and
INS
T
ALL files, ad
d
ed README
-
GPU
.
.
.
commit
|
commitdiff
|
tree
2010-05-31
Szila
r
d Pall
Fixed typo in CMakeLists
f
o
r mdrun-gpu
commit
|
commitdiff
|
tree
2010-05-30
Szilar
d
Pa
l
l
OpenMM: added
combination rule ch
e
ck, dis
a
bled
r
estrain
t
.
.
.
commit
|
commitdiff
|
tree
2010-05-30
Szilard Pa
l
l
Fix for MSVC linking and r
e
lease-build
Op
e
n
M
M
p
lugin
.
.
.
commit
|
commitdiff
|
tree
2010-05-26
S
z
ilard Pall
Fix
e
d som
e
compiler warinigs, minor bu
g
s an
d
documentatio
n
.
.
.
commit
|
commitdiff
|
tree
2010-05-19
Szila
r
d Pal
l
Mer
g
e branch 'master' of git@gi
t
.
g
rom
a
cs
.
org
:
gromacs
commit
|
commitdiff
|
tree
2010-05-19
Szilar
d
Pal
l
f
ixed the PME tolerance "adjustment" for
Open
M
M
commit
|
commitdiff
|
tree
2010-05-12
Szilard Pall
Mer
g
e branc
h
'master' of gi
t
@git
.
gromacs
.
org:g
r
omac
s
commit
|
commitdiff
|
tree
2010-05-12
Szilard Pall
Fix in openmm_wrapp
e
r w
h
ich m
a
kes it work w
i
th MSVC
.
commit
|
commitdiff
|
tree
2010-05-12
Szi
l
ar
d
P
a
ll
fixed signal h
a
ndling in md_
o
penmm
commit
|
commitdiff
|
tree
2010-05-12
Szi
l
a
rd Pall
Merge br
a
nch 'master' of git@git
.
gr
o
macs
.
org:gromacs
commit
|
commitdiff
|
tree
2010-05-12
Szilard
P
all
m
i
n
or fixes in d
o
cume
n
tation
+ some d
e
b
u
gging code
.
.
.
commit
|
commitdiff
|
tree
2010-05-12
S
z
ilard Pa
l
l
added
o
s-specifi
c
defines from cmake
required
b
y memtes
t
G8
0
commit
|
commitdiff
|
tree
2010-05-10
Szil
a
rd P
a
l
l
MSVC fix for gmx_par
a
llel_
3
d
f
ft
.
c
commit
|
commitdiff
|
tree
2010-05-10
Szilar
d
Pall
only issue openmm constrints
w
arning if c
o
n
s
trai
n
s
ta
.
.
.
commit
|
commitdiff
|
tree
2010-05-07
S
z
il
a
r
d Pall
Merge bra
n
ch '
m
aster' of git@gi
t
.
grom
a
cs
.
o
r
g:grom
a
c
s
commit
|
commitdiff
|
tree
2010-05-07
Szil
a
rd Pall
temporary fix for
compi
l
ation error
with GM
X
_OPE
N
MM=ON
commit
|
commitdiff
|
tree
2010-05-07
Szilard Pall
Merge
branc
h
'master' of git@git
.
gromacs
.
org:gromacs
commit
|
commitdiff
|
tree
2010-05-07
Szilard Pa
l
l
Merge branch 'm
a
s
ter' of git@git
.
gromac
s
.
org:gromac
s
commit
|
commitdiff
|
tree
2010-05-07
Szilard
P
all
added
g
romacs file heade
r
s
to th
e
O
penMM-rela
t
ed files
commit
|
commitdiff
|
tree
2010-05-07
Szilard Pall
minor fixes, documentation and slig
h
t API cha
n
ge i
n
.
.
.
commit
|
commitdiff
|
tree
2010-05-07
Szilard
P
all
min
o
r up
d
ates to FindGit and F
i
ndOpenMM
commit
|
commitdiff
|
tree
2010-05-07
S
zilard
P
all
u
pdated FindCUDA to version from
c
make
2
.
8
.
1 f
o
r CUDA
.
.
.
commit
|
commitdiff
|
tree
2010-04-20
S
z
ilard Pall
Merge bran
c
h 'mast
e
r' of git@git
.
gro
m
acs
.
o
r
g:
g
romacs
commit
|
commitdiff
|
tree
2010-04-20
Szilard
P
all
doxygen comments
f
or the OpenMM pa
r
t
commit
|
commitdiff
|
tree
2010-04-16
Szi
l
ard Pall
added doc
u
mentatio
n
for the openmm
_
wrapper
commit
|
commitdiff
|
tree
2010-04-16
Szilard Pa
l
l
form
a
tting fix
of o
p
enmm
w
ra
p
p
e
r -
g
romacsified the
.
.
.
commit
|
commitdiff
|
tree
2010-04-13
Szi
l
a
r
d
P
all
cleaned
u
p a bunch op mess in do_md
_
openmm
commit
|
commitdiff
|
tree
2010-04-13
Szilard Pall
bugfix for do_md
_
openmm - was always
pulli
n
g dat
a
from
.
.
.
commit
|
commitdiff
|
tree
2010-04-13
Szil
a
rd Pall
fixed ti
m
ing bu
g
in do_m
d
_openmm
commit
|
commitdiff
|
tree
2010-04-13
Szilard
P
all
added some
m
o
r
e
supported GPUs
(hig
h
-end mobile and
.
.
.
commit
|
commitdiff
|
tree
2010-04-06
Szilard Pall
Merge branch 'maste
r
' o
f
g
i
t@git
.
gromacs
.
org:g
r
om
a
cs
commit
|
commitdiff
|
tree
2010-04-06
Szila
r
d Pall
now g_bar look
s
for lambda
o
n
l
y
in the las
t
d
i
rec
t
ory
.
.
.
commit
|
commitdiff
|
tree
2010-04-04
Szilard Pall
Fixed g
_
bar
b
ug in lam
b
da
v
alue
p
arsing
f
rom path
.
commit
|
commitdiff
|
tree
2010-03-29
Szilard P
a
ll
fixed gmxGen
e
rateVersionInfo
.
c
make
to produce 8 digit
.
.
.
commit
|
commitdiff
|
tree
2010-03-28
Szilard Pall
The cm
a
ke de
v
elo
p
ment
information ge
n
er
a
t
i
ng
w
orks
.
.
.
commit
|
commitdiff
|
tree
2010-03-28
S
z
ilard Pall
added FindG
i
t
.
c
m
ake script
commit
|
commitdiff
|
tree
2010-03-28
S
z
ilard Pa
l
l
fix
for gmxG
e
nerateVersionInf
o
.
c
make, now work
s
with
.
.
.
commit
|
commitdiff
|
tree
2010-03-25
Szilard Pall
fixe
d
USE_VERSI
O
N_
H
C
m
ake o
p
tion
commit
|
commitdiff
|
tree
2010-03-18
Szila
r
d
P
all
Merge branch 'master
'
o
f
git@git
.
gr
o
macs
.
o
r
g
:
gromacs
commit
|
commitdiff
|
tree
2010-03-18
Szi
l
ard Pa
l
l
fixe
d
t
h
e
problem of ver
s
ion
.
c no
t
being b
u
ilt a
t
the
.
.
.
commit
|
commitdiff
|
tree
2010-03-18
Szilard Pall
ad
d
ed mis
s
i
ng
V
E
RS
I
ON prefix to
_
g
m
x_ver_
s
tring
commit
|
commitdiff
|
tree
next