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added Verlet scheme and NxN non-bonded functionality
2012-10-02
Sz
i
lard Pal
l
added Verlet scheme a
n
d NxN
n
on-bonded
functionality
commit
|
commitdiff
|
tree
2012-09-03
Szi
l
ard
Pall
M
e
r
g
e
branch 'release-
4
-
5-patches' into
r
elease-
4
-6
commit
|
commitdiff
|
tree
2012-06-27
Szilard Pall
f
i
x
e
s typo
g
mx_omp intr
o
duced by 697bcdc
commit
|
commitdiff
|
tree
2012-06-25
Szil
a
rd P
a
ll
introd
u
ce
g
mx_omp wrapper fo
r
the Open
M
P API
commit
|
commitdiff
|
tree
2012-05-22
Szilard P
a
ll
added explici
t
s
q
rtf to the
f
loat
v
e
r
sion of norm
commit
|
commitdiff
|
tree
2012-05-02
S
z
ila
r
d Pall
removed -finline-functions f
r
om the release gcc f
l
ags
commit
|
commitdiff
|
tree
2012-04-26
Szi
l
ar
d
Pall
C
orrected fouri
e
rs
p
acing description
commit
|
commitdiff
|
tree
2012-04-19
Szilard P
a
l
l
compi
l
er fla
g
fixes
commit
|
commitdiff
|
tree
2012-04-18
Szilard Pall
added missing #ifdef
around
#
i
nclude
"
thread_mpi
.
h
"
commit
|
commitdiff
|
tree
2012-04-15
Szilard
P
all
e
n
able co
m
mand line opt
i
on cheking in mdrun
commit
|
commitdiff
|
tree
2012-03-28
Szilar
d
Pall
Merge
b
r
anc
h
'r
e
lea
s
e-4-5-pat
c
he
s
' i
n
to release-4-6
commit
|
commitdiff
|
tree
2012-03-14
Szilard Pal
l
f
ixed
append
i
n
g OpenMP co
m
piler opti
o
n
t
o flag list
commit
|
commitdiff
|
tree
2012-02-29
Szilard Pall
Merge branch
'r
e
le
a
se-4-5
-
pa
t
che
s
' into release
-
4-6
commit
|
commitdiff
|
tree
2012-02-09
Szi
l
a
rd
Pall
renamed GM
X
_THREADS to G
M
X_THREA
D
_MPI
commit
|
commitdiff
|
tree
2012-02-02
Szilard Pall
f
i
xed confusing n
o
nbond
e
d k
e
rnel pointe
r
initialization
commit
|
commitdiff
|
tree
2012-01-17
Szilard Pall
Fixed
t
iming me
a
su
r
ements
.
commit
|
commitdiff
|
tree
2011-04-08
Szilard
P
a
l
l
fixed g_t
u
ne_pme to
p
ass correctly
b
o
o
lean arguments
.
.
.
commit
|
commitdiff
|
tree
2011-02-23
Szilard
P
all
added
cmake warning when
t
he cach
e
generat
e
d on another
.
.
.
commit
|
commitdiff
|
tree
2011-02-11
S
zi
l
ard Pall
fixe
d
buggy detectio
n
of
hostname and t
i
me of
build
.
.
.
commit
|
commitdiff
|
tree
2010-11-08
Szilard P
a
ll
Mer
g
e branch 'rel
e
a
s
e-4
-
5-patche
s
'
o
f gi
t
.
gromacs
.
or
g
.
.
.
commit
|
commitdiff
|
tree
2010-11-05
Sz
i
lard
Pall
M
e
rge
b
r
a
n
ch 'release-4-5
-
patc
h
es' of git
.
gromacs
.
o
r
g
.
.
.
commit
|
commitdiff
|
tree
2010-11-03
Szi
l
ard Pall
now it's possible to
run binari
e
s in the
bu
i
ld t
r
ee
.
.
.
commit
|
commitdiff
|
tree
2010-10-29
Szila
r
d Pa
l
l
Merge bra
n
c
h
'relea
s
e-4-5-p
a
tches' o
f
git
.
g
romacs
.
org
.
.
.
commit
|
commitdiff
|
tree
2010-10-29
S
z
ilard Pall
enabled GMX_PREFER_STATIC_LIB
S
C
Make
o
p
ti
o
n fo
r
CYGWIN
commit
|
commitdiff
|
tree
2010-10-29
Szilard Pall
fixed the default for Op
e
nM
M
plugin dir
l
o
cati
o
n (bug
.
.
.
commit
|
commitdiff
|
tree
2010-10-29
Sz
i
lard Pall
f
ix
e
d
m
ake
i
nstall
-
mdrun
issue (bug #605)
commit
|
commitdiff
|
tree
2010-10-29
Szil
a
r
d
Pall
(
r
e)added "-dev"
s
uffix for the CMake hard
c
ode
d
versio
n
.
.
.
commit
|
commitdiff
|
tree
2010-10-29
Szilard Pall
added
C
Make o
p
tion GMX_
P
REFER
_
STATI
C
_LIB
S
(also fixes
.
.
.
commit
|
commitdiff
|
tree
2010-10-06
Sz
i
l
a
r
d Pall
fixed syntax e
r
r
o
r from commit bd5b
2
724
commit
|
commitdiff
|
tree
2010-10-05
Sz
i
lard
Pall
improv
e
d
option
c
o
mp
a
ti
b
i
lity checking with OpenMM
commit
|
commitdiff
|
tree
2010-10-01
Szila
r
d
P
all
ma
k
e
i
nstall
-
mdrun now i
n
stal
l
es shared libs (
f
ix
for
.
.
.
commit
|
commitdiff
|
tree
2010-09-20
Szi
l
a
r
d
Pall
Find
F
F
T
?[F] scripts can u
s
e
a
p
ath provid
e
d in FFTWx
.
.
.
commit
|
commitdiff
|
tree
2010-09-08
S
z
ilard Pall
Fixed
b
inary
/
lib suffixing inconsist
e
nc
i
es (bug 53
9
)
commit
|
commitdiff
|
tree
2010-09-07
Szilar
d
Pall
fi
x
ed warnings caused by some un
i
nitialized variable
s
commit
|
commitdiff
|
tree
2010-09-06
Szila
r
d Pall
Mark advanced varia
b
les/op
t
i
ons
t
hat
a
re
not
relevant
.
.
.
commit
|
commitdiff
|
tree
2010-09-06
Szi
l
ard Pall
Mark
a
dvanced GMX_BI
N
A
RY_SUFFIX and GMX_LIBS_SUFFIX
.
.
.
commit
|
commitdiff
|
tree
2010-09-01
Szilard Pal
l
Updated list
of supported
G
PUs
commit
|
commitdiff
|
tree
2010-08-31
Szilard Pall
Mer
g
e branch 'release-4-5-patches' o
f
git
:
//git
.
gromacs
.
.
.
commit
|
commitdiff
|
tree
2010-08-31
Szilard
Pall
Improved option d
i
sa
b
ling
on switchi
n
g to Ope
n
M
M b
u
ild
.
.
.
commit
|
commitdiff
|
tree
2010-08-31
Szilard Pall
fixed/improved cma
k
e FF
T
W3 de
t
ection
commit
|
commitdiff
|
tree
2010-08-03
Szi
l
ard Pa
l
l
minor add
i
tion to p
r
evius gc
c
4
.
1
.
x disabling commit
commit
|
commitdiff
|
tree
2010-08-03
S
zilard
P
al
l
R
e
mo
v
ed gcc
4
.
1
.
x
c
h
eck as bug
431 turned out to b
e
.
.
.
commit
|
commitdiff
|
tree
2010-06-24
Szila
r
d Pall
additional f
i
x to commit c5d62
a
f
0
7d01b8, now lib
m
d
.
.
.
commit
|
commitdiff
|
tree
2010-06-24
Szilard Pall
Merge b
r
anch 'mas
t
e
r' of git@git
.
gromacs
.
or
g
:gromac
s
commit
|
commitdiff
|
tree
2010-06-24
Szilard Pall
cmake su
p
port for user-def
i
ned b
i
nary prefixes, custom
.
.
.
commit
|
commitdiff
|
tree
2010-06-20
Szilard Pall
Mer
g
e branch 'master' of
g
i
t
@
g
i
t
.
groma
c
s
.
org:gromacs
commit
|
commitdiff
|
tree
2010-06-20
S
zilard Pal
l
Fixed GCC version
c
hec
k
ing in cm
a
ke
commit
|
commitdiff
|
tree
2010-06-17
Szilard Pall
Merge branch 'm
a
s
ter' of g
i
t@
g
it
.
gromacs
.
org
:
groma
c
s
commit
|
commitdiff
|
tree
2010-06-17
Szilard Pall
fixed minor
bug in ope
n
mm_wra
p
per
.
cpp
commit
|
commitdiff
|
tree
2010-06-17
Szila
r
d Pall
Implemented (buggy) gcc 4
.
1
.
x check in cm
a
ke
.
commit
|
commitdiff
|
tree
2010-06-10
Szilard Pa
l
l
fixed wa
r
nings in
gmx_gpu_utils and open
m
m_wrapper
commit
|
commitdiff
|
tree
2010-06-10
Szilard Pall
M
e
r
g
e bran
c
h 'maste
r
' of git@git
.
gromacs
.
o
rg:groma
c
s
commit
|
commitdiff
|
tree
2010-06-10
Szil
a
rd Pall
fixed logging output in do_md_openmm
commit
|
commitdiff
|
tree
2010-06-03
Szilard Pall
Merg
e
branch 'mas
t
er'
of
git@git
.
g
romacs
.
org:gromacs
commit
|
commitdiff
|
tree
2010-06-01
Szilard
Pall
Merg
e
branch 'maste
r
' o
f
git@git
.
gromacs
.
org
:
gromacs
commit
|
commitdiff
|
tree
2010-06-01
S
z
i
lard
P
al
l
fixed OpenMM in
t
eraction type che
c
k
commit
|
commitdiff
|
tree
2010-05-31
S
z
ilard Pa
l
l
minor
f
ixes in dit
r
ibution fil
e
s
commit
|
commitdiff
|
tree
2010-05-31
Szilard
Pall
Merge
b
ranc
h
'master' o
f
git@git
.
g
romacs
.
org:
g
rom
a
cs
commit
|
commitdiff
|
tree
2010-05-31
Szilard
Pal
l
Upd
a
ted README and
I
NSTALL f
i
les, added README-GPU
.
.
.
commit
|
commitdiff
|
tree
2010-05-31
Sz
i
lard
P
all
Fixed
typo in CMakeLists
f
o
r
mdr
u
n-gpu
commit
|
commitdiff
|
tree
2010-05-30
Szilard Pall
OpenMM: added
c
o
mb
i
n
a
tion rule c
h
eck,
disabled r
e
straint
.
.
.
commit
|
commitdiff
|
tree
2010-05-30
S
z
ilard Pall
Fix for MSVC linking and
release-b
u
ild OpenMM plu
g
in
.
.
.
commit
|
commitdiff
|
tree
2010-05-26
Szi
l
ard
P
all
F
i
xed
so
m
e co
m
piler warinigs,
minor bug
s
and d
o
cumen
t
ation
.
.
.
commit
|
commitdiff
|
tree
2010-05-19
S
z
ilard Pall
Merge br
a
nch 'master' o
f
git@git
.
gromacs
.
org:gr
o
ma
c
s
commit
|
commitdiff
|
tree
2010-05-19
Szilard Pall
fixed the
PME toler
a
nce "adjustme
n
t
"
for OpenMM
commit
|
commitdiff
|
tree
2010-05-12
Szilard P
a
l
l
Merge
branch 'ma
s
te
r
' of git@git
.
gromacs
.
org:gromacs
commit
|
commitdiff
|
tree
2010-05-12
S
z
ilard Pa
l
l
Fix in openmm_wrapper w
h
ich mak
e
s it
w
o
rk with MSVC
.
commit
|
commitdiff
|
tree
2010-05-12
S
zil
a
rd Pall
fixed signal h
a
ndling in md_openmm
commit
|
commitdiff
|
tree
2010-05-12
Szilard Pa
l
l
Merge
b
ranch
'
mas
t
er
'
of g
i
t@git
.
g
r
o
macs
.
org:g
r
omacs
commit
|
commitdiff
|
tree
2010-05-12
Szila
r
d
Pall
mino
r
fixes in doc
u
m
entation
+ som
e
d
ebugging
c
o
de
.
.
.
commit
|
commitdiff
|
tree
2010-05-12
S
z
ilard Pa
l
l
ad
d
ed os-spe
c
i
fic defines from cmak
e
requ
i
red by memte
s
t
G80
commit
|
commitdiff
|
tree
2010-05-10
S
z
ilard Pall
MSVC fix for gm
x
_paral
l
e
l_3dfft
.
c
commit
|
commitdiff
|
tree
2010-05-10
Szilard Pall
only issu
e
ope
n
mm constrints w
a
rning i
f
c
o
nstrainsta
.
.
.
commit
|
commitdiff
|
tree
2010-05-07
S
z
i
l
ard Pall
Merge branch 'master' of git@git
.
gromacs
.
org:gro
m
acs
commit
|
commitdiff
|
tree
2010-05-07
Szi
l
ard
Pall
temporary f
i
x for compilation error w
i
th GMX_OPENMM=ON
commit
|
commitdiff
|
tree
2010-05-07
S
z
i
l
a
rd Pall
Merge br
a
n
ch '
m
aster' of git@git
.
gromacs
.
o
r
g
:gromac
s
commit
|
commitdiff
|
tree
2010-05-07
Szilard Pall
Merge branch 'master' of git@git
.
gromacs
.
org:grom
a
cs
commit
|
commitdiff
|
tree
2010-05-07
Sz
i
la
r
d Pall
added grom
a
cs file headers to the OpenMM-related
fil
e
s
commit
|
commitdiff
|
tree
2010-05-07
Szilard Pall
minor fixes, documentation and
s
light API change in
.
.
.
commit
|
commitdiff
|
tree
2010-05-07
Szilard Pall
minor updates
t
o
FindGit
and
F
indOpenMM
commit
|
commitdiff
|
tree
2010-05-07
Szil
a
rd Pa
l
l
updated FindCUDA to ver
s
ion from cm
a
k
e 2
.
8
.
1 for CUDA
.
.
.
commit
|
commitdiff
|
tree
2010-04-20
S
z
i
l
a
r
d Pall
Merge branch '
m
ast
e
r' o
f
git@git
.
g
romacs
.
org:gro
m
acs
commit
|
commitdiff
|
tree
2010-04-20
Szilard P
a
ll
dox
y
gen co
m
ments for the OpenMM pa
r
t
commit
|
commitdiff
|
tree
2010-04-16
S
z
ilard Pall
added docum
e
ntati
o
n fo
r
the open
m
m_wrapper
commit
|
commitdiff
|
tree
2010-04-16
Szilard P
a
ll
f
ormatting fix of ope
n
m
m
wrappe
r
-
gromacsified
t
he
.
.
.
commit
|
commitdiff
|
tree
2010-04-13
Szilard Pall
c
lea
n
ed u
p
a bunch op mess in do_md
_
open
m
m
commit
|
commitdiff
|
tree
2010-04-13
S
z
ilard Pall
bugfix
f
or
d
o_md_openm
m
-
w
as always pulling
d
ata from
.
.
.
commit
|
commitdiff
|
tree
2010-04-13
Szilard Pall
fixed timin
g
bug
i
n do_md_open
m
m
commit
|
commitdiff
|
tree
2010-04-13
Szil
a
rd Pall
added s
o
me
mo
r
e supported
G
P
U
s (
h
igh-
e
nd mobile
a
n
d
.
.
.
commit
|
commitdiff
|
tree
2010-04-06
Szi
l
ard Pal
l
Merge br
a
nch 'mast
e
r'
of git
@
git
.
gr
o
macs
.
org:grom
a
cs
commit
|
commitdiff
|
tree
2010-04-06
Szilard Pa
l
l
now g_bar
looks
for lambda
o
nly
in
the last directory
.
.
.
commit
|
commitdiff
|
tree
2010-04-04
Szilard Pall
Fixed g_bar bug in lambda value
parsin
g
from path
.
commit
|
commitdiff
|
tree
2010-03-29
S
zila
r
d Pall
fixed gmxGenerateVersi
o
nInfo
.
c
m
ake to produce 8 digit
.
.
.
commit
|
commitdiff
|
tree
2010-03-28
Szi
l
a
rd Pall
T
he cmake de
v
elopment informat
i
on generating works
.
.
.
commit
|
commitdiff
|
tree
2010-03-28
Szilard
P
a
l
l
added FindGit
.
cmake script
commit
|
commitdiff
|
tree
2010-03-28
S
zilard Pal
l
fix for gm
x
GenerateVersionInfo
.
cmake, now w
o
rks with
.
.
.
commit
|
commitdiff
|
tree
2010-03-25
S
zilard Pa
l
l
fixed U
S
E_VERS
I
ON_
H
Cmak
e
option
commit
|
commitdiff
|
tree
2010-03-18
Szilard Pall
Merge bra
n
ch 'master'
o
f
g
i
t
@git
.
gr
o
macs
.
org:gromacs
commit
|
commitdiff
|
tree
2010-03-18
Sz
i
l
a
r
d Pall
fixed the problem of ve
r
sion
.
c no
t
being
built
a
t t
h
e
.
.
.
commit
|
commitdiff
|
tree
2010-03-18
Sz
i
lard Pall
a
dded m
i
ssin
g
V
E
RSION prefix to _gmx_ver_string
commit
|
commitdiff
|
tree
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