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added Verlet scheme and NxN non-bonded functionality
2012-10-02
S
z
i
l
a
r
d Pall
a
d
ded Verlet s
c
heme an
d
N
x
N non-bonded f
u
nctionalit
y
commit
|
commitdiff
|
tree
2012-09-03
S
z
ilar
d
Pall
M
e
rg
e
branch 'rel
e
as
e
-4
-
5-patc
h
es' into rele
a
se-4-6
commit
|
commitdiff
|
tree
2012-07-03
Szilárd Pá
l
l
Merge "Minor formatting and consist
e
nc
y
changes to
.
.
.
commit
|
commitdiff
|
tree
2012-06-27
S
z
i
lard Pall
fix
e
s typo gmx_omp
introduced
b
y 697b
c
d
c
commit
|
commitdiff
|
tree
2012-06-25
Szilard Pall
i
n
troduce
gmx
_
omp wrap
p
er for the OpenMP API
commit
|
commitdiff
|
tree
2012-05-22
Szi
l
a
r
d
Pa
l
l
added explicit sqrtf to t
h
e float
version of nor
m
commit
|
commitdiff
|
tree
2012-05-02
S
z
ila
r
d
P
all
r
e
move
d
-finli
n
e-fun
c
tio
n
s fr
o
m the rel
e
ase
gc
c
f
lags
commit
|
commitdiff
|
tree
2012-04-26
Szilar
d
Pall
C
orrected fourierspac
i
ng d
e
scription
commit
|
commitdiff
|
tree
2012-04-26
Szi
l
árd Páll
Merge "fixe
d
i
nitial COM motion removal
with
multiple
.
.
.
commit
|
commitdiff
|
tree
2012-04-19
S
zilard Pal
l
compiler
f
l
a
g fixe
s
commit
|
commitdiff
|
tree
2012-04-18
Szilard Pall
added mi
s
sing #ifdef around #inc
l
ude "
t
hread_mpi
.
h"
commit
|
commitdiff
|
tree
2012-04-15
Szilard P
a
ll
enable
command line opt
i
o
n c
h
eking in mdr
u
n
commit
|
commitdiff
|
tree
2012-03-28
Szil
a
rd Pall
Mer
g
e bran
c
h 'release-4-5-patches' into release-4-6
commit
|
commitdiff
|
tree
2012-03-14
Szilard Pall
fixed appending
OpenM
P
com
p
iler option
to
flag list
commit
|
commitdiff
|
tree
2012-02-29
S
z
ilard Pall
M
e
rge branch 'release-4-5-patc
h
es' into
r
elea
s
e-4-6
commit
|
commitdiff
|
tree
2012-02-11
Szilárd Páll
Me
r
ge change
s
If0c2f9d
9
,
I
c
2a8ad82
into rel
e
ase-4-5
.
.
.
commit
|
commitdiff
|
tree
2012-02-09
Szila
r
d Pal
l
r
e
named GMX_THREADS to GMX_TH
R
EAD
_
MPI
commit
|
commitdiff
|
tree
2012-02-02
S
zilá
r
d Páll
Merge "Append all ICC P
e
rf
o
rmance flags o
n
ly to Relea
s
e
.
.
.
commit
|
commitdiff
|
tree
2012-02-02
Szilárd Páll
Me
r
ge "Merg
e
s
i
n threading branch as on
e
squashed co
m
mit
.
.
.
commit
|
commitdiff
|
tree
2012-02-02
Szilard
P
all
fi
x
e
d
conf
u
sing
n
onbon
d
ed kernel poin
t
e
r i
n
itializati
o
n
commit
|
commitdiff
|
tree
2012-01-17
Szilard Pall
Fixed timi
n
g
measurement
s
.
commit
|
commitdiff
|
tree
2011-10-06
S
zilár
d
Páll
Merge "Rem
o
ved d
u
plicate CMake f
u
nc
t
ionality
"
in
t
o
.
.
.
commit
|
commitdiff
|
tree
2011-04-08
Szilard
P
all
fixed g_tune_pm
e
t
o pass cor
r
ectly bo
o
l
ean arguments
.
.
.
commit
|
commitdiff
|
tree
2011-02-23
Szilard Pall
added cmake war
n
ing when the
c
ach
e
gener
a
ted
on another
.
.
.
commit
|
commitdiff
|
tree
2011-02-11
Szi
l
ard Pall
fixed b
u
ggy detec
t
ion
of hostname and ti
m
e of build
.
.
.
commit
|
commitdiff
|
tree
2010-11-08
Szilard Pa
l
l
Merge
branch
'release-4
-
5
-
patch
e
s' o
f
g
i
t
.
gromacs
.
org
.
.
.
commit
|
commitdiff
|
tree
2010-11-05
Szilard Pall
Merg
e
branch 'relea
s
e-4-5-patche
s
' of git
.
gromacs
.
or
g
.
.
.
commit
|
commitdiff
|
tree
2010-11-03
Szilard Pall
now i
t
's
p
o
s
sible
t
o
run binaries
i
n
the bu
i
l
d tree
.
.
.
commit
|
commitdiff
|
tree
2010-10-29
S
z
ilard Pa
l
l
M
er
g
e branch 'release-4
-
5-patches' o
f
git
.
gromac
s
.
org
.
.
.
commit
|
commitdiff
|
tree
2010-10-29
S
z
ilard Pall
en
a
bled GMX_PR
E
FER_STATI
C
_LIBS CM
a
ke option for CYGW
I
N
commit
|
commitdiff
|
tree
2010-10-29
Szil
a
rd Pall
fi
x
ed th
e
default for
O
penMM
p
lugin dir location (bug
.
.
.
commit
|
commitdiff
|
tree
2010-10-29
S
z
ila
r
d Pall
fixed make
ins
t
all-mdrun issue
(bug #605)
commit
|
commitdiff
|
tree
2010-10-29
Szilard Pall
(re)
a
dded "-dev" suf
f
ix for the CMake
h
ardcoded ve
r
sion
.
.
.
commit
|
commitdiff
|
tree
2010-10-29
Szilar
d
Pall
a
dded C
M
ak
e
opti
o
n GMX_PRE
F
ER_STATIC_LIBS (also fixes
.
.
.
commit
|
commitdiff
|
tree
2010-10-06
Szil
a
rd P
a
ll
fixed syntax error from
commit
b
d
5b2724
commit
|
commitdiff
|
tree
2010-10-05
Szila
r
d Pall
improved
option
compatibility
c
hecking
wi
t
h OpenMM
commit
|
commitdiff
|
tree
2010-10-01
S
z
ilard Pall
make install-
m
drun now ins
t
alles shar
e
d libs (fix for
.
.
.
commit
|
commitdiff
|
tree
2010-09-20
Szilard P
a
ll
Fin
d
FFT?[F] scripts can use a
p
ath provided
in FFTWx
.
.
.
commit
|
commitdiff
|
tree
2010-09-08
S
z
i
l
ar
d
Pall
Fixed binary/l
i
b suffixi
n
g inconsistencies
(
bug 539)
commit
|
commitdiff
|
tree
2010-09-07
Szil
a
rd Pall
fi
x
ed war
n
ings caused b
y
so
m
e uninit
i
alized varia
b
les
commit
|
commitdiff
|
tree
2010-09-06
Szilard Pall
M
a
r
k
advanced v
a
ri
a
bles/options that are no
t
relevant
.
.
.
commit
|
commitdiff
|
tree
2010-09-06
Szil
a
r
d
Pa
l
l
Mark advanced G
M
X_BINARY_SUFFIX and
GMX_LIBS_SUFFIX
.
.
.
commit
|
commitdiff
|
tree
2010-09-01
Szilard Pall
Updated list of
suppor
t
e
d GPUs
commit
|
commitdiff
|
tree
2010-08-31
Szila
r
d Pal
l
M
e
rg
e
branch '
r
elease-4-5-pat
c
he
s
'
o
f
gi
t
://git
.
gr
o
macs
.
.
.
commit
|
commitdiff
|
tree
2010-08-31
Szila
r
d
Pall
Im
p
r
o
ve
d
o
p
ti
o
n d
i
sa
b
ling
o
n
s
wit
c
hing to OpenMM
b
uild
.
.
.
commit
|
commitdiff
|
tree
2010-08-31
Szilard Pal
l
f
i
xed/improved cmake FFTW3 detection
commit
|
commitdiff
|
tree
2010-08-03
Szilard Pal
l
minor addition to previus
g
cc 4
.
1
.
x
disabling
c
ommi
t
commit
|
commitdiff
|
tree
2010-08-03
Szila
r
d Pall
Remov
e
d g
c
c 4
.
1
.
x check as bug 431 tu
r
ne
d
out to be
.
.
.
commit
|
commitdiff
|
tree
2010-06-24
S
z
ilard Pall
additiona
l
f
i
x
to commit c
5
d
6
2af07d01b8, now libmd
.
.
.
commit
|
commitdiff
|
tree
2010-06-24
S
z
i
l
a
rd
P
all
Merge branch 'mast
e
r
'
o
f
g
it@gi
t
.
gromacs
.
org:gromacs
commit
|
commitdiff
|
tree
2010-06-24
Szilard Pall
cmake support for
u
ser-defined binary pr
e
fix
e
s,
c
ustom
.
.
.
commit
|
commitdiff
|
tree
2010-06-20
Szilard Pall
Merge
b
ranch 'master' of
g
i
t@git
.
gr
o
macs
.
org:gromacs
commit
|
commitdiff
|
tree
2010-06-20
S
z
i
l
ard Pa
l
l
Fixed GCC version checking in cmake
commit
|
commitdiff
|
tree
2010-06-17
Szilar
d
Pall
Mer
g
e bra
n
ch 'mast
e
r
'
of git@gi
t
.
gromacs
.
org
:
grom
a
c
s
commit
|
commitdiff
|
tree
2010-06-17
Szi
l
ar
d
P
all
f
i
xed min
o
r bug in open
m
m_wrapper
.
cpp
commit
|
commitdiff
|
tree
2010-06-17
Szilard Pall
Implemented (b
u
g
gy) gcc 4
.
1
.
x check in
cm
a
k
e
.
commit
|
commitdiff
|
tree
2010-06-10
Szilard Pall
fi
x
ed w
a
rnings in g
m
x
_
gpu_utils
a
nd o
p
e
n
mm_wra
p
p
er
commit
|
commitdiff
|
tree
2010-06-10
Szilard Pall
Merge branch 'master' of git@git
.
gr
o
macs
.
org:gromacs
commit
|
commitdiff
|
tree
2010-06-10
Szilard Pall
fixed logging output in do_md_openmm
commit
|
commitdiff
|
tree
2010-06-03
Szilard Pall
Me
r
ge branch 'master' of git@git
.
gromacs
.
org:grom
a
cs
commit
|
commitdiff
|
tree
2010-06-01
Szi
l
ard Pall
Merge bran
c
h 'master'
of
g
it@gi
t
.
gromacs
.
o
rg:gromacs
commit
|
commitdiff
|
tree
2010-06-01
Szilard Pall
fixed O
p
enMM interaction type c
h
eck
commit
|
commitdiff
|
tree
2010-05-31
Szilard Pall
minor fixes in ditribution files
commit
|
commitdiff
|
tree
2010-05-31
Szilard Pall
M
e
rge branch
'
m
ast
e
r
'
of git@git
.
gromacs
.
org:gromacs
commit
|
commitdiff
|
tree
2010-05-31
Szilard
Pall
Updat
e
d
README
a
nd
I
NS
T
ALL files, added README-GPU
.
.
.
commit
|
commitdiff
|
tree
2010-05-31
Szilard Pall
Fixed typo in CMakeLists for mdrun-g
p
u
commit
|
commitdiff
|
tree
2010-05-30
Szil
a
rd Pall
OpenMM: a
d
ded combination rule c
h
e
c
k, disab
l
ed
rest
r
aint
.
.
.
commit
|
commitdiff
|
tree
2010-05-30
Sz
i
lar
d
Pall
Fix
for
M
SVC lin
k
ing
a
nd release-build OpenMM plugin
.
.
.
commit
|
commitdiff
|
tree
2010-05-26
Szilard P
a
ll
Fixed some
compile
r
w
a
rinigs,
minor
bug
s
and docu
m
e
ntation
.
.
.
commit
|
commitdiff
|
tree
2010-05-19
Szilard Pall
Merge branc
h
'maste
r
' of git@gi
t
.
gromacs
.
org:groma
c
s
commit
|
commitdiff
|
tree
2010-05-19
S
zilard Pall
fixed the P
M
E toleranc
e
"adj
u
stme
n
t" for OpenMM
commit
|
commitdiff
|
tree
2010-05-12
Szi
l
ard Pall
Merge b
r
anch 'master'
o
f
gi
t
@git
.
gro
m
acs
.
org:gromacs
commit
|
commitdiff
|
tree
2010-05-12
Szi
l
ard
P
al
l
F
ix in
o
penmm_wr
a
pper which m
a
ke
s
it work with MSVC
.
commit
|
commitdiff
|
tree
2010-05-12
Szilard Pall
fixed signa
l
h
a
ndling in md_
o
p
e
n
m
m
commit
|
commitdiff
|
tree
2010-05-12
Szilard Pa
l
l
Me
r
ge bra
n
ch 'mas
t
er' of git@gi
t
.
gr
o
macs
.
org
:
g
r
omacs
commit
|
commitdiff
|
tree
2010-05-12
Szilard Pall
minor
f
ixe
s
in documentation + some debugging c
o
de
.
.
.
commit
|
commitdiff
|
tree
2010-05-12
S
z
ilard Pall
added os-specific def
i
nes from
c
make requir
e
d by m
e
mtestG80
commit
|
commitdiff
|
tree
2010-05-10
Szilard Pal
l
MSVC fix fo
r
gmx_parallel_
3
dfft
.
c
commit
|
commitdiff
|
tree
2010-05-10
Szilard
P
all
only issue o
p
enmm cons
t
rints warning if constrainsta
.
.
.
commit
|
commitdiff
|
tree
2010-05-07
Sz
i
la
r
d Pall
M
e
rge br
a
nch 'master' of git
@
g
i
t
.
g
romacs
.
org:
g
r
o
macs
commit
|
commitdiff
|
tree
2010-05-07
S
z
ilard Pal
l
temporary fix fo
r
compi
l
at
i
on e
r
ror
w
ith GMX_O
P
E
N
MM=
O
N
commit
|
commitdiff
|
tree
2010-05-07
Szilard Pall
M
erge branch
'master' o
f
git@gi
t
.
gromacs
.
o
r
g:groma
c
s
commit
|
commitdiff
|
tree
2010-05-07
Sz
i
lard P
a
ll
Merge branch 'm
a
ste
r
'
o
f git@git
.
gromacs
.
org:grom
a
cs
commit
|
commitdiff
|
tree
2010-05-07
Sz
i
la
r
d Pall
added gromacs fil
e
head
e
rs to the Op
e
nMM-relate
d
files
commit
|
commitdiff
|
tree
2010-05-07
Szilard Pall
m
i
n
o
r fixes, do
c
ume
n
tation and s
l
ight API change in
.
.
.
commit
|
commitdiff
|
tree
2010-05-07
Szilard Pall
minor u
p
dat
e
s to
FindGit
and FindOpenMM
commit
|
commitdiff
|
tree
2010-05-07
Szilar
d
Pall
updated F
i
n
dCUDA
t
o
v
ers
i
on from
cmake
2
.
8
.
1 for C
U
D
A
.
.
.
commit
|
commitdiff
|
tree
2010-04-20
Szilard
P
all
Me
r
ge branch 'master'
o
f git@git
.
g
romacs
.
o
r
g:
g
r
omacs
commit
|
commitdiff
|
tree
2010-04-20
Szilard Pall
do
x
y
g
e
n
comments
f
or
t
he
O
penMM part
commit
|
commitdiff
|
tree
2010-04-16
Szi
l
a
rd Pa
l
l
added documentat
i
on
f
or the openmm_wrapper
commit
|
commitdiff
|
tree
2010-04-16
Szilard Pall
formatting fix of openmm wrapper - gromacsifi
e
d
t
he
.
.
.
commit
|
commitdiff
|
tree
2010-04-13
S
z
ila
r
d
P
all
cl
e
aned up a bun
c
h op mess in d
o
_
m
d_openmm
commit
|
commitdiff
|
tree
2010-04-13
Sz
i
lard Pall
bugfix for do_m
d
_openm
m
- was always pul
l
ing
d
ata fro
m
.
.
.
commit
|
commitdiff
|
tree
2010-04-13
Szilard Pa
l
l
f
ixed
timing bug in do_md_o
p
en
m
m
commit
|
commitdiff
|
tree
2010-04-13
Szilard Pall
a
dded s
o
m
e more supported GPUs (h
i
g
h
-
e
n
d mobile a
n
d
.
.
.
commit
|
commitdiff
|
tree
2010-04-06
Szila
r
d P
a
ll
M
e
rg
e
branch 'm
a
ster' of git@git
.
g
r
o
macs
.
org:gro
m
a
c
s
commit
|
commitdiff
|
tree
2010-04-06
Szil
a
rd Pall
now g_bar looks
for lamb
d
a only
i
n
t
h
e last dire
c
tory
.
.
.
commit
|
commitdiff
|
tree
2010-04-04
Szila
r
d Pal
l
F
ixed g_bar
b
ug in
lambd
a
value parsing fr
o
m
path
.
commit
|
commitdiff
|
tree
2010-03-29
S
zilar
d
Pall
fixed g
m
xGenerateV
e
r
sionInfo
.
cmake to pro
d
uce 8 digit
.
.
.
commit
|
commitdiff
|
tree
2010-03-28
Szilard
P
all
Th
e
cmake dev
e
lopm
e
n
t
information generat
i
ng works
.
.
.
commit
|
commitdiff
|
tree
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