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minor function argument cleanup
2013-05-27
Szilard Pall
m
i
nor fun
c
tion
a
rgument cleanup
commit
|
commitdiff
|
tree
2013-04-17
Szi
l
ard Pall
CUDA PME kernels with ana
l
y
t
ical Ewald co
r
re
c
t
ion
commit
|
commitdiff
|
tree
2013-02-10
S
zilárd Páll
use
l
ega
c
y CUDA
no
n
-bond
e
d kernels onl
y
on Fe
r
mi
commit
|
commitdiff
|
tree
2013-01-24
Szilard Pall
added back cuda
.
h
i
n
c
ludes to f
i
x missing CUDA_VERSION
commit
|
commitdiff
|
tree
2013-01-19
R
o
land
Schulz
Fix AVX dou
b
le
c
o
mpil
e
error
commit
|
commitdiff
|
tree
2013-01-18
S
zilard Pall
remov
e
unnecessary cmake messages
commit
|
commitdiff
|
tree
2013-01-17
Szilár
d
Pá
l
l
use the compiler v
e
rsion pro
v
ided b
y
CMake >=
2
.
8
.
9
commit
|
commitdiff
|
tree
2013-01-17
S
zilárd Páll
note the reason f
o
r aut
o
-disabling GPU supp
o
rt in CMak
e
commit
|
commitdiff
|
tree
2013-01-17
Szilá
r
d Páll
clarify wording of G
P
U driver-rel
a
ted notes
commit
|
commitdiff
|
tree
2013-01-15
S
zi
l
árd Páll
disabl
e
OpenMP with all OS
X gcc 4
.
2-b
a
sed
c
ompilers
commit
|
commitdiff
|
tree
2013-01-11
Szilar
d
P
a
ll
ti
m
e the GP
U
force clearing async
launch overhead
commit
|
commitdiff
|
tree
2013-01-11
S
z
ilard Pall
consol
e
and log
outpu
t
improvement
s
commit
|
commitdiff
|
tree
2013-01-02
Szilard Pall
im
p
roved reporting of f
a
iled affinity
s
etting
commit
|
commitdiff
|
tree
2012-12-20
Szilard Pall
f
ix inc
o
rrect
g
mx_fat
a
l argument
o
rder
commit
|
commitdiff
|
tree
2012-12-18
S
z
ila
r
d Pall
issue err
o
r
if GP
U
ID is provided with GPU acc
.
off
commit
|
commitdiff
|
tree
2012-12-05
Szilard
P
a
ll
don't warn during config
u
ring
i
f no GPUs were found
commit
|
commitdiff
|
tree
2012-12-05
Szil
a
r
d
Pall
don't a
u
to-set nvc
c
hos
t
com
p
i
le
r
with
c
ma
k
e >2
.
8
.
9
commit
|
commitdiff
|
tree
2012-11-23
Mark A
b
raham
Updates
t
o
CM
a
ke treatmen
t
o
f OpenMP
commit
|
commitdiff
|
tree
2012-11-22
S
z
ilard Pall
u
n
s
e
t
MPI detection l
e
f
tov
e
r
cach
e
variab
l
es
commit
|
commitdiff
|
tree
2012-11-18
Roland S
c
hu
l
z
F
i
x GMX_TEST_CFLAG bug with acceleration flags
commit
|
commitdiff
|
tree
2012-11-18
Roland S
c
hulz
F
i
x bugs in gmxCFl
a
gs
commit
|
commitdiff
|
tree
2012-11-09
Szilard P
a
ll
only use CPU_COUNT if it's available
commit
|
commitdiff
|
tree
2012-11-09
Szilard
Pall
also p
r
eferentia
t
e
.
lib with GMX_PREFER_STATI
C
_LIB
S
commit
|
commitdiff
|
tree
2012-11-07
Szilard Pall
auto-set nvcc host compiler
with FindMPI detection
commit
|
commitdiff
|
tree
2012-11-02
Szilard Pall
don't ex
e
cute a
n
y
mpi
_
info/mpiname in
the path
commit
|
commitdiff
|
tree
2012-10-25
Szi
l
árd Pá
l
l
fix fal
s
e posi
t
ive gcc 4
.
7
war
n
i
ng in libxdr
f
commit
|
commitdiff
|
tree
2012-10-02
Szil
a
rd Pall
a
d
d
ed V
e
rlet
s
cheme an
d
Nx
N
non
-
bond
e
d fun
c
t
ionality
commit
|
commitdiff
|
tree
2012-09-03
Sz
i
lar
d
Pall
Merge branc
h
'rel
e
ase-4-5-patche
s
' into
r
elease-4-6
commit
|
commitdiff
|
tree
2012-06-25
S
zilard Pall
intro
d
uce gmx_omp wrapper
f
or the Ope
n
MP
A
P
I
commit
|
commitdiff
|
tree
2012-05-22
Szilar
d
Pal
l
added expl
i
cit
s
q
rtf to the
float version of norm
commit
|
commitdiff
|
tree
2012-05-02
Szi
l
ard
Pall
remo
v
ed -finl
i
ne-functions f
r
om t
h
e release
g
cc flags
commit
|
commitdiff
|
tree
2012-04-26
Szil
a
rd Pall
Corrected four
i
erspa
c
ing descrip
t
ion
commit
|
commitdiff
|
tree
2012-04-19
Szilard Pall
com
p
i
ler flag
fixes
commit
|
commitdiff
|
tree
2012-04-18
S
z
ilard Pall
added missi
n
g
#
ifdef
a
round #inclu
d
e "thr
e
ad_mpi
.
h"
commit
|
commitdiff
|
tree
2012-04-15
S
z
i
la
r
d
P
all
enable comma
n
d line option cheking in mdrun
commit
|
commitdiff
|
tree
2012-03-28
Szilard
Pall
Merge branch 're
l
ease-4-
5
-patc
h
es' into rele
a
s
e
-4
-
6
commit
|
commitdiff
|
tree
2012-03-20
Rolan
d
Schul
z
Fix
i
ncorrect fclose usage
commit
|
commitdiff
|
tree
2012-03-14
Szilard P
a
ll
fixed
ap
p
ending OpenMP co
m
p
i
l
er
option to flag list
commit
|
commitdiff
|
tree
2012-02-29
Szilard Pall
Merge branch
'
relea
s
e
-4-5
-
patches' into re
l
e
a
s
e
-
4-6
commit
|
commitdiff
|
tree
2012-02-02
S
z
ilard Pall
fixed conf
u
s
i
ng n
o
nbonded kernel pointer initializ
a
tion
commit
|
commitdiff
|
tree
2012-02-02
R
oland Sc
h
ulz
Merge
s
in
t
hre
a
ding
bran
c
h as one
squashed commit
commit
|
commitdiff
|
tree
2012-01-17
Szila
r
d Pall
Fixed timing
m
easur
e
me
n
ts
.
commit
|
commitdiff
|
tree
2011-04-08
Szil
a
rd
P
all
fix
e
d g_tune_pme to pass corr
e
ctly
boolean arg
u
m
e
nts
.
.
.
commit
|
commitdiff
|
tree
2011-02-23
Szilard Pall
added
cm
a
ke w
a
rning when the cache ge
n
erated
on anothe
r
.
.
.
commit
|
commitdiff
|
tree
2011-02-11
S
zilard
Pall
fixed bug
g
y
detectio
n
o
f
hostna
m
e and time
o
f
b
uild
.
.
.
commit
|
commitdiff
|
tree
2010-11-08
Szil
a
rd Pal
l
Me
r
ge
branch
'
release-
4
-5
-
p
a
tches' of git
.
gro
m
acs
.
or
g
.
.
.
commit
|
commitdiff
|
tree
2010-11-05
Szil
a
rd
Pall
Mer
g
e br
a
nch 'rel
e
as
e
-4-5-patch
e
s' of
gi
t
.
gro
m
acs
.
org
.
.
.
commit
|
commitdiff
|
tree
2010-11-03
Szilard Pall
now it's p
o
ssible to run binaries in the
b
uild
t
ree
.
.
.
commit
|
commitdiff
|
tree
2010-10-29
Szi
l
a
rd
Pall
M
erge
b
ranch 'release-4-5-patches' of git
.
gro
m
acs
.
org
.
.
.
commit
|
commitdiff
|
tree
2010-10-29
Sz
i
lard
P
a
ll
enabled GMX_PREFER
_
S
TATIC_L
I
B
S CMake option
fo
r
CYG
W
IN
commit
|
commitdiff
|
tree
2010-10-29
Szilard Pall
fi
x
ed th
e
default for Op
e
nMM
plugin dir lo
c
ation (
b
u
g
.
.
.
commit
|
commitdiff
|
tree
2010-10-29
Szilard Pall
fixed mak
e
install-mdr
u
n issu
e
(
bug
#605)
commit
|
commitdiff
|
tree
2010-10-29
Szilar
d
Pall
(re)
a
dded "-
d
ev" suffix fo
r
the CM
a
ke hardco
d
ed
version
.
.
.
commit
|
commitdiff
|
tree
2010-10-29
Szila
r
d
Pa
l
l
adde
d
CMake
option GMX_
P
REFER_STATIC_LIB
S
(also
f
ix
e
s
.
.
.
commit
|
commitdiff
|
tree
2010-10-06
Szilard Pall
fixed syntax error from comm
i
t bd5b2724
commit
|
commitdiff
|
tree
2010-10-05
Szilard Pall
im
p
rove
d
op
t
i
o
n comp
a
tibility
c
hecking with
O
p
enMM
commit
|
commitdiff
|
tree
2010-10-01
Szilard Pa
l
l
make install-mdrun now ins
t
alles
s
hared
l
ibs (fix for
.
.
.
commit
|
commitdiff
|
tree
2010-09-20
Szilard Pall
Find
F
F
T?[F
]
scripts can use a pa
t
h
prov
i
ded
in FF
T
W
x
.
.
.
commit
|
commitdiff
|
tree
2010-09-08
Szi
l
a
rd Pall
Fixed
b
inary/lib
s
uff
i
xing inconsistencie
s
(bug 539)
commit
|
commitdiff
|
tree
2010-09-07
Szilard Pall
f
ixed war
n
i
n
g
s
caused by
s
ome uninitialized
v
ariab
l
es
commit
|
commitdiff
|
tree
2010-09-06
S
z
i
lard Pall
Mark advanced v
a
riab
l
es/options that are
n
ot
relevant
.
.
.
commit
|
commitdiff
|
tree
2010-09-06
Szilard Pall
Mark
advanced G
M
X
_
B
I
NA
R
Y_SUFFIX and G
M
X_LIBS_SUFFIX
.
.
.
commit
|
commitdiff
|
tree
2010-09-01
Szilard Pall
Updated
l
i
st of supported GP
U
s
commit
|
commitdiff
|
tree
2010-08-31
Szila
r
d
P
all
M
erge branch 'release-4-5-patches' of git://git
.
groma
c
s
.
.
.
commit
|
commitdiff
|
tree
2010-08-31
Szil
a
rd Pall
Improved option disabling on switching to
O
penMM build
.
.
.
commit
|
commitdiff
|
tree
2010-08-31
Szilard Pall
fixed/impr
o
ved c
m
ake F
F
T
W
3 detec
t
ion
commit
|
commitdiff
|
tree
2010-08-03
Szilard Pall
mi
n
o
r
addition to p
r
evius
g
cc 4
.
1
.
x d
i
sabling commit
commit
|
commitdiff
|
tree
2010-08-03
S
z
i
l
ar
d
Pal
l
Removed gcc 4
.
1
.
x check as
bug 431 tu
r
ne
d
out to be
.
.
.
commit
|
commitdiff
|
tree
2010-06-24
Sz
i
lard
P
all
additional fix
t
o commit
c
5d62af07d01b8, now libm
d
.
.
.
commit
|
commitdiff
|
tree
2010-06-24
S
zilard Pall
Merge branc
h
'maste
r
' of git@git
.
gromacs
.
org:gromacs
commit
|
commitdiff
|
tree
2010-06-24
Szilard Pall
cmake
support
f
o
r
user-
d
e
fined binary pref
i
xes
,
custom
.
.
.
commit
|
commitdiff
|
tree
2010-06-20
Szilard Pall
Merge branch 'master' of git
@
git
.
gromacs
.
org:gromac
s
commit
|
commitdiff
|
tree
2010-06-20
Szi
l
ard Pall
Fixed G
C
C version
checki
n
g in cmake
commit
|
commitdiff
|
tree
2010-06-17
Sz
i
lard Pall
Merge
b
ranch
'master' of gi
t
@git
.
gromacs
.
org:gromacs
commit
|
commitdiff
|
tree
2010-06-17
Szil
a
rd Pal
l
f
i
xed m
i
nor bug
i
n openm
m
_wrapper
.
cpp
commit
|
commitdiff
|
tree
2010-06-17
Szilard Pall
Implemented (buggy) gcc
4
.
1
.
x check in cma
k
e
.
commit
|
commitdiff
|
tree
2010-06-10
Szilar
d
Pall
fixe
d
warni
n
gs
i
n gmx_gp
u
_u
t
i
l
s an
d
openmm_wra
p
pe
r
commit
|
commitdiff
|
tree
2010-06-10
Szilard
P
all
Mer
g
e
b
r
anch 'mas
t
er' of g
i
t
@git
.
g
r
o
m
a
cs
.
org:gromacs
commit
|
commitdiff
|
tree
2010-06-10
Szila
r
d Pall
f
ixed l
o
ggi
n
g o
u
tput
i
n
do_md
_
openmm
commit
|
commitdiff
|
tree
2010-06-03
Szilard P
a
l
l
Me
r
g
e branc
h
'master' of git@git
.
gromacs
.
org:groma
c
s
commit
|
commitdiff
|
tree
2010-06-01
Szilard Pal
l
M
erge branch 'master
'
o
f
g
it@git
.
g
r
o
m
acs
.
o
r
g:gromacs
commit
|
commitdiff
|
tree
2010-06-01
Szilard Pall
fixe
d
Op
e
nMM in
t
era
c
tion type check
commit
|
commitdiff
|
tree
2010-05-31
Szilard
P
all
m
in
o
r
fix
e
s in d
i
t
r
i
bution files
commit
|
commitdiff
|
tree
2010-05-31
Szi
l
ard
Pall
Merge branch 'master' o
f
git@gi
t
.
g
romacs
.
org:gromacs
commit
|
commitdiff
|
tree
2010-05-31
Szila
r
d Pal
l
Upda
t
ed
RE
A
DME and INS
T
ALL
f
i
les, added REA
D
ME-GPU
.
.
.
commit
|
commitdiff
|
tree
2010-05-31
S
z
ilard Pall
Fi
x
ed typo in CMakeLis
t
s for mdrun-gpu
commit
|
commitdiff
|
tree
2010-05-30
Szilard P
a
ll
Ope
n
MM: add
e
d combination rule check, disab
l
ed
restra
i
nt
.
.
.
commit
|
commitdiff
|
tree
2010-05-30
Szilard Pall
Fix for MSVC
l
i
nking and releas
e
-
b
uild OpenMM plugin
.
.
.
commit
|
commitdiff
|
tree
2010-05-26
Szilard
Pall
Fixed so
m
e compile
r
warinigs, min
o
r
bugs an
d
docu
m
entation
.
.
.
commit
|
commitdiff
|
tree
2010-05-19
Szilard P
a
ll
Merge bran
c
h 'm
a
st
e
r
' of git@
g
it
.
gr
o
macs
.
o
r
g:gr
o
m
a
cs
commit
|
commitdiff
|
tree
2010-05-19
S
zil
a
r
d
Pa
l
l
fixed the
PME tolera
n
c
e "adjustme
n
t
" fo
r
OpenMM
commit
|
commitdiff
|
tree
2010-05-12
S
z
ilard Pall
Merge branch 'master' of git@git
.
g
r
omacs
.
org:gromacs
commit
|
commitdiff
|
tree
2010-05-12
Szilard Pall
Fix in op
e
n
mm_wrapper wh
i
c
h m
a
ke
s
i
t work
with MSVC
.
commit
|
commitdiff
|
tree
2010-05-12
Sz
i
lard Pall
fixed signal handling in md_op
e
nmm
commit
|
commitdiff
|
tree
2010-05-12
S
z
ilard Pall
M
erge
b
ranch 'master' of git@gi
t
.
gromacs
.
o
r
g:gromacs
commit
|
commitdiff
|
tree
2010-05-12
Szila
r
d Pal
l
minor fixes in
documentation
+
some debugging code
.
.
.
commit
|
commitdiff
|
tree
2010-05-12
Szilard P
a
ll
ad
d
ed os
-
sp
e
cific defines from
cmake requ
i
red
by memtestG
8
0
commit
|
commitdiff
|
tree
2010-05-10
Sz
i
lard P
a
l
l
MSVC
f
ix
f
or
gmx_pa
r
allel_
3
dfft
.
c
commit
|
commitdiff
|
tree
2010-05-10
Szilard P
a
ll
only issue openmm constrints warning if constrainst
a
.
.
.
commit
|
commitdiff
|
tree
2010-05-07
Szil
a
rd Pall
Mer
g
e branch 'master' of
gi
t
@
g
it
.
gromacs
.
org:gr
o
macs
commit
|
commitdiff
|
tree
next