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don't execute any mpi_info/mpiname in the path
2012-11-02
S
z
ilard Pall
don't ex
e
c
ute any
mpi
_
info/mp
i
n
a
me
i
n the
path
commit
|
commitdiff
|
tree
2012-10-31
Szilard Pall
f
i
x internal
/
external OpenMP t
h
read
affini
t
y clash
commit
|
commitdiff
|
tree
2012-10-22
Szilard P
a
ll
fix CUDA n
o
n-
b
onded kernel po
i
nter assign
m
en
t
commit
|
commitdiff
|
tree
2012-10-02
Szil
a
rd Pall
add
e
d
V
erl
e
t scheme
and NxN n
o
n-bon
d
ed f
u
nctionality
commit
|
commitdiff
|
tree
2012-09-03
Szilard Pall
Merg
e
branch 'release-
4
-
5
-
patches' into release-4-6
commit
|
commitdiff
|
tree
2012-06-27
Sz
i
l
ard Pall
fixes
typo gmx_om
p
i
n
troduc
e
d by 6
9
7bcdc
commit
|
commitdiff
|
tree
2012-06-25
Szilard Pall
int
r
oduce
gmx_omp wrapper for the OpenMP API
commit
|
commitdiff
|
tree
2012-05-22
Szilard Pall
adde
d
explici
t
sqrtf t
o
the float version of norm
commit
|
commitdiff
|
tree
2012-05-02
Szilard Pall
r
emoved -finline-fu
n
c
ti
o
ns fro
m
th
e
relea
s
e gcc fla
g
s
commit
|
commitdiff
|
tree
2012-04-26
Szilard Pall
Corrected fourierspa
c
in
g
descrip
t
ion
commit
|
commitdiff
|
tree
2012-04-19
Szilard Pall
c
o
m
p
iler f
l
ag fixes
commit
|
commitdiff
|
tree
2012-04-18
Szilard Pall
added missi
n
g #if
d
ef around #includ
e
"threa
d
_m
p
i
.
h"
commit
|
commitdiff
|
tree
2012-04-15
Szilard Pall
enable command line option ch
e
king in mdrun
commit
|
commitdiff
|
tree
2012-03-28
Szilard Pa
l
l
Merge
b
ranch 'rel
e
a
s
e-4-5-patch
e
s' into release-
4
-6
commit
|
commitdiff
|
tree
2012-03-14
S
zilard Pall
fixed
appending OpenMP co
m
pi
l
er
o
ption to flag list
commit
|
commitdiff
|
tree
2012-02-29
Szila
r
d Pal
l
Mer
g
e bra
n
c
h 'rele
a
se-4-5-
p
atches' i
n
to rel
e
ase-4-6
commit
|
commitdiff
|
tree
2012-02-09
Szila
r
d Pall
re
n
am
e
d GMX_THREADS to GMX_THREAD_MPI
commit
|
commitdiff
|
tree
2012-02-02
Sz
i
l
a
rd Pall
f
ixed confusin
g
nonbon
d
ed ker
n
el p
o
i
nte
r
initializatio
n
commit
|
commitdiff
|
tree
2012-01-17
Szilard P
a
ll
Fixed timing meas
u
rements
.
commit
|
commitdiff
|
tree
2011-04-08
Szilard Pall
fixed g_tune_pme
t
o p
a
ss correctly boolean ar
g
umen
t
s
.
.
.
commit
|
commitdiff
|
tree
2011-02-23
Szilard Pal
l
a
dded
c
make warning
w
h
e
n
the cac
h
e generated on another
.
.
.
commit
|
commitdiff
|
tree
2011-02-11
Szilard Pall
fixed bugg
y
detect
i
on
of h
o
stname a
n
d time of bu
i
ld
.
.
.
commit
|
commitdiff
|
tree
2010-11-08
Szilard Pall
Merge
branch 're
l
e
ase-4-5-patches' of git
.
gromacs
.
org
.
.
.
commit
|
commitdiff
|
tree
2010-11-05
Szilard
P
a
ll
Mer
g
e branch 'release-4-5-patches' of git
.
gromacs
.
org
.
.
.
commit
|
commitdiff
|
tree
2010-11-03
Szilard Pall
n
ow i
t
's possible to
r
u
n
bi
n
aries
in
t
he build tree
.
.
.
commit
|
commitdiff
|
tree
2010-10-29
S
zilard
Pall
M
erge branch 'release-4-5-patches' of git
.
gromacs
.
org
.
.
.
commit
|
commitdiff
|
tree
2010-10-29
Szilard Pall
enable
d
GM
X
_PREFER_STATIC_LIBS CM
a
k
e
option for C
Y
GWIN
commit
|
commitdiff
|
tree
2010-10-29
Szilard Pal
l
fixed the default for
O
penMM
plugin dir locatio
n
(bug
.
.
.
commit
|
commitdiff
|
tree
2010-10-29
S
z
ilard Pall
f
ixed ma
k
e i
n
stall-
m
drun
i
s
s
ue (
b
ug #605)
commit
|
commitdiff
|
tree
2010-10-29
Szilard Pall
(re)a
d
ded "
-
dev" suffi
x
for the CMake
h
ardco
d
ed version
.
.
.
commit
|
commitdiff
|
tree
2010-10-29
Sz
i
lard Pall
added
C
Make option GMX_
P
REFER_STATIC_LIBS (
a
lso fixes
.
.
.
commit
|
commitdiff
|
tree
2010-10-06
Szilard Pall
f
i
xed syn
t
ax er
r
or f
r
om c
o
mmit bd5b2
7
24
commit
|
commitdiff
|
tree
2010-10-05
Szil
a
rd
P
a
l
l
i
mpro
v
ed opt
i
on comp
a
ti
b
ility ch
e
cking with O
p
enM
M
commit
|
commitdiff
|
tree
2010-10-01
S
z
ilard Pall
make install-
m
drun now installes shared libs
(
fix for
.
.
.
commit
|
commitdiff
|
tree
2010-09-20
Sz
i
lard Pall
FindFFT?[F]
scripts can use a path pr
o
vided in
FF
T
Wx
.
.
.
commit
|
commitdiff
|
tree
2010-09-08
S
z
ilard
P
a
ll
Fixed bin
a
ry/lib suffixin
g
in
c
o
nsi
s
t
e
ncies (bug 539)
commit
|
commitdiff
|
tree
2010-09-07
Szilard Pall
fixed w
a
rnings caus
e
d b
y
s
o
me u
n
initial
i
zed varia
b
les
commit
|
commitdiff
|
tree
2010-09-06
Szil
a
r
d
Pall
Mark advanced variables
/
o
pti
o
ns that are n
o
t
relevant
.
.
.
commit
|
commitdiff
|
tree
2010-09-06
Szilard Pa
l
l
Mark a
d
vanc
e
d GMX_BINARY_SUFFIX a
n
d GMX_LIBS_SUFFIX
.
.
.
commit
|
commitdiff
|
tree
2010-09-01
S
zi
l
a
r
d
Pal
l
Upd
a
t
ed lis
t
of
s
upported GPUs
commit
|
commitdiff
|
tree
2010-08-31
Szilard Pa
l
l
Merge branch 'r
e
lease-4-5-patches
'
of git://git
.
gromac
s
.
.
.
commit
|
commitdiff
|
tree
2010-08-31
Sz
i
l
a
rd
P
a
ll
Im
p
ro
v
ed
o
ptio
n
disabling on switching
t
o
O
p
enMM build
.
.
.
commit
|
commitdiff
|
tree
2010-08-31
Szilard Pa
l
l
fixed/improved cmake
FFT
W
3 detec
t
i
o
n
commit
|
commitdiff
|
tree
2010-08-03
S
zilard Pall
minor addition to previu
s
gcc 4
.
1
.
x disabling commit
commit
|
commitdiff
|
tree
2010-08-03
Sz
i
lard Pall
Removed gcc
4
.
1
.
x check
as bug 431 tur
n
ed out to b
e
.
.
.
commit
|
commitdiff
|
tree
2010-06-24
Szil
a
rd Pa
l
l
a
dditional fix to
c
o
m
mit c5d6
2
a
f
0
7d01b8
,
now libm
d
.
.
.
commit
|
commitdiff
|
tree
2010-06-24
Szilard Pall
Merge branch 'master' of gi
t
@git
.
gromacs
.
org:grom
a
cs
commit
|
commitdiff
|
tree
2010-06-24
Szi
l
ard Pall
cmake support for user
-
def
i
ne
d
bi
n
ar
y
pref
i
xe
s
, custom
.
.
.
commit
|
commitdiff
|
tree
2010-06-20
Szilard Pall
Mer
g
e br
a
n
c
h 'mast
e
r' of git@git
.
gr
o
macs
.
org
:
gromacs
commit
|
commitdiff
|
tree
2010-06-20
Szilard Pall
Fix
e
d GC
C
version c
h
ecking in cmake
commit
|
commitdiff
|
tree
2010-06-17
S
z
ilard Pall
Merge bran
c
h 'master' of git@git
.
grom
a
c
s
.
org:gro
m
a
c
s
commit
|
commitdiff
|
tree
2010-06-17
Sz
i
l
a
r
d Pall
fixe
d
minor
b
ug in
o
penmm_wrappe
r
.
cp
p
commit
|
commitdiff
|
tree
2010-06-17
S
z
ilard
Pall
Implem
e
nted
(buggy) gcc 4
.
1
.
x
check in cmake
.
commit
|
commitdiff
|
tree
2010-06-10
S
z
il
a
rd Pall
fixed
warnings in gmx_gpu_utils and op
e
nmm_wrap
p
er
commit
|
commitdiff
|
tree
2010-06-10
Szil
a
rd
Pa
l
l
Merge
branch 'maste
r
' of git@
g
it
.
gromacs
.
org:grom
a
cs
commit
|
commitdiff
|
tree
2010-06-10
Szilard Pall
fixed
loggin
g
ou
t
put
i
n do_md
_
openm
m
commit
|
commitdiff
|
tree
2010-06-03
Szilard Pall
Merge b
r
a
nch 'mas
t
er' of
git@git
.
gromacs
.
o
rg:gromacs
commit
|
commitdiff
|
tree
2010-06-01
Szilard P
a
l
l
M
erge
branch 'master' of git@git
.
gromacs
.
org:gromacs
commit
|
commitdiff
|
tree
2010-06-01
Szilard Pall
fixed Op
e
nMM i
n
teraction
t
yp
e
check
commit
|
commitdiff
|
tree
2010-05-31
Szilard Pall
minor fixes in ditribution fi
l
es
commit
|
commitdiff
|
tree
2010-05-31
Szi
l
ard P
a
ll
Merge branch 'master' of git@git
.
gromacs
.
org:
g
romacs
commit
|
commitdiff
|
tree
2010-05-31
S
zilard Pall
Updated REA
D
ME and INS
T
ALL files,
a
dded READ
M
E
-GPU
.
.
.
commit
|
commitdiff
|
tree
2010-05-31
Szila
r
d Pall
Fixed typo in CMakeLists for
mdrun-gpu
commit
|
commitdiff
|
tree
2010-05-30
Szilar
d
Pall
OpenMM: ad
d
e
d combination rule check, disabled restraint
.
.
.
commit
|
commitdiff
|
tree
2010-05-30
Szila
r
d P
a
ll
Fix for MSVC link
i
ng
and release
-
b
uild Open
M
M pl
u
gin
.
.
.
commit
|
commitdiff
|
tree
2010-05-26
Szilar
d
Pall
Fixed some
c
o
m
piler warinigs, mi
n
or bugs and documentation
.
.
.
commit
|
commitdiff
|
tree
2010-05-19
Szilard Pall
Merge b
r
anch 'master
'
of git@g
i
t
.
gromacs
.
org:gro
m
acs
commit
|
commitdiff
|
tree
2010-05-19
Szil
a
rd Pall
f
ixed t
h
e
P
M
E
tol
e
rance "adjustme
n
t" for Ope
n
M
M
commit
|
commitdiff
|
tree
2010-05-12
Szilard Pall
Me
r
ge br
a
nch
'mast
e
r' of git@
g
it
.
gro
m
acs
.
org:
g
romacs
commit
|
commitdiff
|
tree
2010-05-12
Szilard Pall
Fix in o
p
enm
m
_
wr
a
pp
e
r which makes it work
wit
h
MSVC
.
commit
|
commitdiff
|
tree
2010-05-12
Szilard Pa
l
l
fixed signal ha
n
dling in
md_openmm
commit
|
commitdiff
|
tree
2010-05-12
Szilar
d
Pall
Merge branch 'ma
s
t
er' of g
i
t@
g
i
t
.
gromac
s
.
org:gromacs
commit
|
commitdiff
|
tree
2010-05-12
Szi
l
ard Pall
minor f
i
xes in doc
u
menta
t
ion
+
som
e
debug
g
ing
c
ode
.
.
.
commit
|
commitdiff
|
tree
2010-05-12
Szilard Pa
l
l
added os-specifi
c
defines fr
o
m cmake
r
equired by memtestG
8
0
commit
|
commitdiff
|
tree
2010-05-10
Szilard P
a
ll
MSV
C
fix for gmx_parallel_3dfft
.
c
commit
|
commitdiff
|
tree
2010-05-10
Szilard Pall
only issue openmm
con
s
trints warning i
f
constrainst
a
.
.
.
commit
|
commitdiff
|
tree
2010-05-07
S
zil
a
rd Pall
M
e
rge
b
ranch
'master' of git
@
git
.
gro
m
acs
.
org
:
gromac
s
commit
|
commitdiff
|
tree
2010-05-07
Szi
l
ard
P
a
l
l
tempora
r
y fix for compilation
e
rror wi
t
h GM
X
_OPENMM=ON
commit
|
commitdiff
|
tree
2010-05-07
Szilard Pa
l
l
Me
r
g
e
bra
n
ch 'master' of git@git
.
groma
c
s
.
org:
g
romacs
commit
|
commitdiff
|
tree
2010-05-07
Szil
a
r
d
Pall
Merge bra
n
ch '
m
aster'
of git@
g
it
.
gr
o
macs
.
o
rg
:
gromacs
commit
|
commitdiff
|
tree
2010-05-07
Szilard Pall
added
gromacs f
i
le headers to the Op
e
nMM-related files
commit
|
commitdiff
|
tree
2010-05-07
S
z
i
lard
P
al
l
minor fixe
s
, documentation and slight API change in
.
.
.
commit
|
commitdiff
|
tree
2010-05-07
Szilard Pall
minor updates to FindGit a
n
d Fin
d
OpenMM
commit
|
commitdiff
|
tree
2010-05-07
Szila
r
d
Pall
u
p
d
ated FindCUD
A
to versi
o
n from c
m
ake 2
.
8
.
1 for CU
D
A
.
.
.
commit
|
commitdiff
|
tree
2010-04-20
S
zilard Pall
M
e
rge branch
'
m
aster
'
of
g
i
t@git
.
g
r
om
a
cs
.
org:gromacs
commit
|
commitdiff
|
tree
2010-04-20
Szilard P
a
ll
doxygen comments for the OpenMM part
commit
|
commitdiff
|
tree
2010-04-16
Szilard
Pall
add
e
d
do
c
umentation for the
o
penm
m
_wrapper
commit
|
commitdiff
|
tree
2010-04-16
Szilard
P
all
formatt
i
n
g
fix of openmm wrap
p
er - gr
o
macsified the
.
.
.
commit
|
commitdiff
|
tree
2010-04-13
Sz
i
lard Pall
clea
n
ed up a bu
n
c
h op mess in do_md_openmm
commit
|
commitdiff
|
tree
2010-04-13
Szi
l
ard Pall
bugfi
x
for do_md_
o
penmm
-
was
a
lways pulling data
f
rom
.
.
.
commit
|
commitdiff
|
tree
2010-04-13
S
z
ilard Pall
fixe
d
timing bug in
d
o_
m
d
_op
e
nmm
commit
|
commitdiff
|
tree
2010-04-13
Szilard P
a
ll
added
some more
sup
p
orted GP
U
s
(
h
igh-end mobile and
.
.
.
commit
|
commitdiff
|
tree
2010-04-06
S
zilard Pall
Mer
g
e branch
'
ma
s
ter' of git
@
gi
t
.
gro
m
acs
.
org:gromacs
commit
|
commitdiff
|
tree
2010-04-06
Szil
a
rd Pall
now g_bar looks
f
o
r lam
b
d
a only i
n
the last directory
.
.
.
commit
|
commitdiff
|
tree
2010-04-04
Sz
i
lar
d
Pall
F
i
xed g_bar
b
u
g
in lamb
d
a value par
s
ing f
r
om path
.
commit
|
commitdiff
|
tree
2010-03-29
Szi
l
ard Pall
fixed
gmxGen
e
rateVe
r
sionInfo
.
c
m
ake to produ
c
e 8 d
i
g
it
.
.
.
commit
|
commitdiff
|
tree
2010-03-28
S
z
il
a
rd Pall
The c
m
ake dev
e
lopme
n
t inform
a
t
i
o
n ge
n
erating work
s
.
.
.
commit
|
commitdiff
|
tree
2010-03-28
Szilar
d
Pall
add
e
d
FindGit
.
cma
k
e script
commit
|
commitdiff
|
tree
2010-03-28
Szilar
d
Pall
fix for gmxG
e
n
e
rateVersionInfo
.
cmake, now work
s
with
.
.
.
commit
|
commitdiff
|
tree
2010-03-25
Szilard Pall
fixe
d
USE_VERSION_H Cmake option
commit
|
commitdiff
|
tree
next