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Updated the CMake scripts for finding CUDA, LibXml2 and MPI with the latest 2.8.2...
2010-08-12
Ros
s
en
Aposto
l
ov
Updat
e
d the
C
Mak
e
scripts for fin
d
i
n
g CUDA, Li
b
X
ml2
.
.
.
commit
|
commitdiff
|
tree
2010-08-11
Ross
e
n Apostol
o
v
Fixed
bro
k
en linking with
s
ingle precis
i
on
f
ftw3 i
n
.
.
.
commit
|
commitdiff
|
tree
2010-08-11
Rossen Apo
s
tolov
A
d
ded a ne
w
file INSTALL
.
cmake w
i
th i
n
stallation instructio
.
.
.
commit
|
commitdiff
|
tree
2010-08-11
Rossen Apostolov
Mer
g
e bran
c
h 'release-4-5-patch
e
s' o
f
git
.
gromac
s
.
org
.
.
.
commit
|
commitdiff
|
tree
2010-08-11
Ros
s
e
n
Apo
s
tolov
CMake builds now ins
t
a
ll GMXRC* files
.
commit
|
commitdiff
|
tree
2010-08-11
Rosse
n
Apostolov
Fix fo
r
CMake bu
i
lds
s
o
t
hat they don
'
t fail
even wh
e
n
.
.
.
commit
|
commitdiff
|
tree
2010-08-10
R
o
s
s
en Apo
s
tolov
Bumped
v
ersi
o
n to 4
.
5-beta
3
commit
|
commitdiff
|
tree
2010-08-10
Rossen Apost
o
lo
v
Fixed a typo in
src/
t
ools/CMakeL
i
sts
.
txt
.
commit
|
commitdiff
|
tree
2010-08-10
Rossen Apo
s
tolov
Ad
d
ed mi
s
sin
g
NU
L
L in chainsep enum in pdb2g
m
x
.
commit
|
commitdiff
|
tree
2010-08-04
Rossen Apostol
o
v
Fix sha
r
e/html
/
on
l
ine/mdp_opt
.
html
.
commit
|
commitdiff
|
tree
2010-08-04
Rossen Apostolov
Fixed co
n
figure
.
ac typo regrading
q
mmm-orca
.
commit
|
commitdiff
|
tree
2010-08-02
Rossen Apostolo
v
Ne
w
beta
relea
s
e
.
commit
|
commitdiff
|
tree
2010-07-29
Ro
s
sen Apost
o
l
o
v
Ad
d
ed *
.
pc
.
cmakein
file
s
for distribut
i
on
commit
|
commitdiff
|
tree
2010-07-29
Rossen Apostolov
Removed O
p
e
n
MM inter
f
ace from a
u
toconf,
u
se CM
a
ke instea
d
.
.
.
commit
|
commitdiff
|
tree
2010-07-29
Ro
s
sen Apostolov
Fixed
a typ
o
in
p
reviou
s
Mak
e
file
.
am c
o
mmit
commit
|
commitdiff
|
tree
2010-07-29
Rossen A
p
os
t
olov
Add
e
d for distribution
s
o
m
e
extra files
n
eeded b
y
CMake
.
commit
|
commitdiff
|
tree
2010-07-29
Ros
s
en Apostolov
Merge branch 'master' of
g
it
.
gromacs
.
o
r
g:gromacs
commit
|
commitdiff
|
tree
2010-07-29
Rossen Apost
o
lov
Fixed
t
y
p
o
s in previous
commit
.
commit
|
commitdiff
|
tree
2010-07-29
Rossen
Apostol
o
v
A
d
ded missing assembly files in nonbonded/nb_kernel_x86_64
_
s
.
.
.
commit
|
commitdiff
|
tree
2010-07-26
R
ossen Apost
o
lov
More mak
e
d
istche
c
k
f
i
x
es
.
commit
|
commitdiff
|
tree
2010-07-26
R
o
ssen
Apostol
o
v
make distcheck fixes
commit
|
commitdiff
|
tree
2010-07-23
Rossen Ap
o
stolov
A
d
just ewald_r
t
ol
whe
n
passi
n
g it to OpenMM
.
commit
|
commitdiff
|
tree
2010-07-21
Rossen Apostolov
ewald_rtol a
d
justment for O
p
enMM
.
commit
|
commitdiff
|
tree
2010-07-20
Rossen Apost
o
lov
A
dded S
H
ARE
D
_VE
R
SION_INF
O
t
o
libgmxpreprocess
.
commit
|
commitdiff
|
tree
2010-07-20
Rossen Apostolov
M
oved
t
he X11
aut
o
m
ake dependency flag inside ng
m
x
.
commit
|
commitdiff
|
tree
2010-07-20
Rossen Apo
s
tolov
Disabled a
d
just
m
en
t
of ewald_rtol for Op
e
nMM
.
commit
|
commitdiff
|
tree
2010-07-20
Rossen Apostolov
B
y
def
a
ult G
M
X_ACCELERATI
O
N is
no
w
"
auto"
.
commit
|
commitdiff
|
tree
2010-07-20
Rosse
n
A
postolov
Added
s
u
pport f
o
r OpenMM-2
.
0, and
C
UDA-3
.
1 is now
required
.
commit
|
commitdiff
|
tree
2010-07-02
Rossen Apo
s
t
o
lov
Disable by default ia64
a
s
sembly lo
o
ps
.
Th
o
se will
.
.
.
commit
|
commitdiff
|
tree
2010-07-02
Rossen
A
p
o
stolov
Merge bra
n
ch
'mas
t
er' of
g
it
.
g
romacs
.
org:gr
o
m
acs
commit
|
commitdiff
|
tree
2010-07-02
Rossen Apostol
o
v
Disabl
e
All
v
sAll kernels for
v
ery s
m
all systems (<
.
.
.
commit
|
commitdiff
|
tree
2010-06-24
Ross
e
n
A
postolov
In
i
tia
l
CTest support
commit
|
commitdiff
|
tree
2010-06-23
Rossen Apostolov
Inc
r
eas
e
d SHARED_V
E
RSIO
N
_I
N
FO to 6:0
:
0 (
c
losing bug
.
.
.
commit
|
commitdiff
|
tree
2010-06-16
R
o
sse
n
Apo
s
t
o
lov
Sm
a
l
l
cleanup
of the openmm section in mdru
n
.
c
commit
|
commitdiff
|
tree
2010-06-16
Rossen Apostolov
Merge branch 'master' of git
.
gromacs
.
org:gromacs
commit
|
commitdiff
|
tree
2010-06-16
R
oss
e
n
Apostolov
F
i
xed the
command lin
e
options for
G
PU binaries
.
commit
|
commitdiff
|
tree
2010-06-08
Rossen Apostolov
Merge branch 'master' of git
.
grom
a
cs
.
org:g
r
omacs
commit
|
commitdiff
|
tree
2010-06-08
Rossen Apostolov
Added missing C-t
e
r
m
inal oxygens OC1 and OC2 t
o
the
.
.
.
commit
|
commitdiff
|
tree
2010-06-07
R
o
sse
n
Apo
s
t
o
l
ov
Issue a warning
a
bou
t
using ha
r
dcoded OBC sca
l
e factor
s
.
.
.
commit
|
commitdiff
|
tree
2010-06-07
Rossen Apostolo
v
O
p
enMM interface: issue
a warning
when
t
he spe
c
i
f
ied
.
.
.
commit
|
commitdiff
|
tree
2010-05-14
Rossen A
p
os
t
olov
T
he relative error for calcula
t
ion of Ewald and
P
M
E
.
.
.
commit
|
commitdiff
|
tree
2010-05-12
Rossen Aposto
l
ov
Merge branch 'master' of git
.
g
r
omacs
.
org:gro
m
acs
commit
|
commitdiff
|
tree
2010-05-12
R
o
s
sen Apo
s
tol
o
v
Fix for
Urey-Brad
l
e
y
poten
t
ial
i
n OpenMM
commit
|
commitdiff
|
tree
2010-05-11
Rossen Apo
s
to
l
ov
Ad
d
ed suppor
t
for Urey-Bradley potenti
a
ls
t
o the openm
m
.
.
.
commit
|
commitdiff
|
tree
2010-05-04
Rossen
A
postolov
Fixed improper er
r
or message in ope
n
mm_wrapper
.
commit
|
commitdiff
|
tree
2010-04-01
Ros
s
e
n Apost
o
lov
Minor fixes of typos
.
commit
|
commitdiff
|
tree
2010-03-31
Rossen Ap
o
stol
o
v
Fixed a
g
mx_warning cras
h
in openm
m
_wr
a
pper
.
c
pp
commit
|
commitdiff
|
tree
2010-03-31
R
o
ssen Apostolov
Fixe
d
sr
c
/contrib/options
.
c to use
the new parse
_
common_args
.
.
.
commit
|
commitdiff
|
tree
2010-03-27
Rossen Ap
o
stolov
OpenMM: "md
"
option is no
w
accepted
.
commit
|
commitdiff
|
tree
2010-03-24
Rossen
Apostolov
Al
l
owing also CUDA
version
s
later t
h
an 2
.
3
.
commit
|
commitdiff
|
tree
2010-03-24
R
o
s
sen
A
p
ostolov
Sig
n
a
l
h
a
ndling is now
e
n
a
b
led fo
r
the o
p
en
m
m p
l
atfor
m
.
commit
|
commitdiff
|
tree
2010-03-17
Ro
s
s
e
n
Apostolov
openmm: s
o
me
cleanup
i
n md
_
openmm
.
c and mdrun
.
c
commit
|
commitdiff
|
tree
2010-03-12
Ross
e
n
A
postol
o
v
En
a
bled check
p
oi
n
ts in OpenMM
.
commit
|
commitdiff
|
tree
2010-03-12
Ros
s
en
A
p
ostol
o
v
Automatically dis
a
ble threads for OpenMM builds
.
commit
|
commitdiff
|
tree
2010-03-11
R
o
s
s
e
n Apostolov
Various fixes
.
commit
|
commitdiff
|
tree
2010-03-11
Rossen Apostolov
S
m
a
l
l
fixes i
n
mdrun
d
esc
.
; enab
l
e periodic mol
e
cu
l
e
s
commit
|
commitdiff
|
tree
2010-03-11
Rossen Apo
s
t
o
lov
Enalbed -maxh opti
o
n for usage with OpenMM binaries
commit
|
commitdiff
|
tree
2010-03-11
R
o
ssen Apostolov
Cl
e
aned up do_md
_
o
penmm
.
commit
|
commitdiff
|
tree
2010-03-11
Ros
s
en Apostolov
Reworked
the integrator and therm
o
sta
t
opti
o
ns
.
commit
|
commitdiff
|
tree
2010-03-11
Rossen Apo
s
to
l
ov
Fixed the wr
o
ng output time
f
ram
e
s
commit
|
commitdiff
|
tree
2010-03-11
Rosse
n
Apostolov
do_
m
d_open
n
mm
.
h (ak
a
p
atched) no
w
w
o
rks b
u
t the
t
ime
.
.
.
commit
|
commitdiff
|
tree
2010-03-11
Rossen Ap
o
stolov
In
i
ti
a
l p
o
r
t
in
g
,
do_md_ope
n
mm_nopatc
h
.
h is used
.
commit
|
commitdiff
|
tree
2009-10-02
Rossen
A
postolov
Users
are now refered to the new website in ca
s
e of
.
.
.
commit
|
commitdiff
|
tree
2009-08-17
R
o
ssen
A
postol
o
v
Fixed incorre
c
t s
c
a
l
ing of forces in r
e
ciprocal space
.
.
.
commit
|
commitdiff
|
tree