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Fix use of GMX_SIMD in own-fftw build
2015-06-28
Pe
t
er Ka
s
son
Append _p
u
llx_ and _pullf to pull files when
-
deffnm
.
.
.
commit
|
commitdiff
|
tree
2014-01-08
Peter Ka
s
s
on
C
h
eckpoint
i
n
g
f
i
x for Nat
i
ve Client
commit
|
commitdiff
|
tree
2013-12-29
Peter
K
asson
Patch
for Na
t
ive Client
b
uilds
.
commit
|
commitdiff
|
tree
2013-06-07
Pe
t
er K
a
sson
Fix
e
s
syn
t
ax for F
A
HCORE
i
n CMakeLists
.
t
xt
.
commit
|
commitdiff
|
tree
2013-02-28
Peter Kasson
D
ecl
a
r
a
tion-defini
t
ion consistency nbxn_cuda_wait_gpu
.
commit
|
commitdiff
|
tree
2013-02-15
Pet
e
r
Kasson
Unw
i
nds flag depe
n
dencies
i
n g_o
r
d
e
r
.
commit
|
commitdiff
|
tree
2012-11-09
Kasson
Merge "only use C
P
U
_
COUNT if
it's
available" into
r
el
e
ase-4-6
commit
|
commitdiff
|
tree
2012-10-19
Kasson
Merge "renam
e
d
c
onstrain
t
vari
a
bles rmdr to vir_r_m_dr
.
.
.
commit
|
commitdiff
|
tree
2012-10-17
Kasson
Merge "
M
ake Gromacs co
m
pile without
C++ c
o
mpiler" into
.
.
.
commit
|
commitdiff
|
tree
2012-10-04
Kas
s
on
Merge "Update
valgri
n
d suppressi
o
ns after mem l
e
a
k
.
.
.
commit
|
commitdiff
|
tree
2012-10-04
K
a
s
son
Merge "Supp
o
rt
C
++11 <regex>
as
a
lternative to POSI
X
.
.
.
commit
|
commitdiff
|
tree
2012-10-04
Kasson
Merge "Encapsulate rege
x
p
u
se in sel
e
ctio
n
s
.
"
commit
|
commitdiff
|
tree
2012-09-24
Kasson
Merge "Fixed
segfault
with FE code for o
l
der tpr files
.
.
.
commit
|
commitdiff
|
tree
2012-09-15
Kasson
Merge "Fix some mem
o
ry leak
s
.
" into
r
el
e
ase-4-5
-
patc
h
e
s
commit
|
commitdiff
|
tree
2012-09-03
Ka
s
son
Merge
"Docume
n
t corr
e
c
t
comm_mo
d
e op
t
ion" into rele
a
se
.
.
.
commit
|
commitdiff
|
tree
2012-09-03
Kasson
Merg
e
"Improved pdb
2
gm
x
output" into
re
l
ease-4-5-patche
s
commit
|
commitdiff
|
tree
2012-04-18
Kasson
Mer
g
e "Merge
f
a
t
alerror
i
nto uti
l
it
y
.
"
commit
|
commitdiff
|
tree
2011-11-10
K
asson
Mer
g
e "Misc
.
e
x
c
e
ption sa
f
e
ty fixes
.
"
commit
|
commitdiff
|
tree
2011-11-08
Kasson
Merge "Fix fo
r
GB, double, SSE2 and optimized
k
ernels
.
.
.
commit
|
commitdiff
|
tree
2011-10-26
Kasson
Merge "Remove
explicit paths fr
o
m cmake ad
d
_test()
.
.
.
commit
|
commitdiff
|
tree
2011-10-26
Kasson
M
e
r
ge "Rem
o
ved unnecessary i
n
f
orma
t
ion
f
rom
user A
P
I
.
.
.
commit
|
commitdiff
|
tree
2010-08-10
Peter Kasson
Merge
br
a
nch 'master' of git@git
.
gromacs
.
org:gromacs
commit
|
commitdiff
|
tree
2010-07-29
Pe
t
er
K
asson
Merge bra
n
ch 'master' o
f
git@git
.
gromacs
.
org:gr
o
macs
commit
|
commitdiff
|
tree
2010-07-29
Pete
r
Kasson
Merge branch 'master' of gi
t
@
g
i
t
.
gromac
s
.
o
rg:grom
a
cs
commit
|
commitdiff
|
tree
2010-07-13
Peter Kasson
Merge b
r
anch 'maste
r
' of
git
@
git
.
gromacs
.
org:gromac
s
commit
|
commitdiff
|
tree
2010-07-07
Peter Kas
s
on
Changed #ifdef op
t
i
o
n to
a
l
l
ow fo
r
ced t
r
r write on
.
.
.
commit
|
commitdiff
|
tree
2010-06-30
Peter
K
asson
Merge br
a
nch 'ma
s
ter' of git
@
g
i
t
.
gromacs
.
org:gromacs
commit
|
commitdiff
|
tree
2010-06-29
Peter Kasson
Merge branch 'master' of git@git
.
groma
c
s
.
org:gromacs
commit
|
commitdiff
|
tree
2010-06-29
Peter K
a
sson
Added
a few c
o
mm
e
nts to
gmx_
m
embed
commit
|
commitdiff
|
tree
2010-06-25
P
e
ter Kasson
Merge
b
r
anch 'maste
r
' of git@git
.
gromacs
.
org:gromacs
commit
|
commitdiff
|
tree
2010-06-23
Peter Kasson
make CMake with GCC defau
l
t to C99 off (gcc 4
.
3
and
.
.
.
commit
|
commitdiff
|
tree
2010-06-20
P
eter Ka
s
son
fi
x
ed typo in previous comm
i
t
commit
|
commitdiff
|
tree
2010-06-20
Peter Kasson
Modified stat
.
c
trr fi
l
e check
f
or F
A
HCORE
.
commit
|
commitdiff
|
tree
2010-06-17
k
asson
Chan
g
ed HAVE
_
COPYFILE
c
heck to HAVE_CO
P
YFILE_H in futil
.
c
commit
|
commitdiff
|
tree
2010-06-17
kasso
n
Merge branch 'mast
e
r' of
g
it:
/
/git
.
gromac
s
.
org/gromacs
commit
|
commitdiff
|
tree
2010-06-16
kasson
Fixing
#
if stateme
n
t
.
commit
|
commitdiff
|
tree
2010-06-16
kasson
Adde
d
defi
n
e
d() to
#
if macro
s
commit
|
commitdiff
|
tree
2010-06-16
k
a
sson
Merge branch
'mymaster'
commit
|
commitdiff
|
tree
2010-06-16
Pe
t
er Kasson
C
hanged some SSE typ
e
cas
t
s to macros; fix
i
ng ICC/Windows
.
.
.
commit
|
commitdiff
|
tree
2010-06-11
Peter Kas
s
on
Modific
a
t
ions in
f
s
ync routines
for
c
heck
p
oints
.
commit
|
commitdiff
|
tree
2010-05-13
P
e
ter Ka
s
son
made
#defin
e
s c
o
nsistent
:
FAHCORE -> GM
X
_FAHC
O
RE
commit
|
commitdiff
|
tree
2010-05-11
P
eter Kasson
Added #ifde
f
H
AVE_SIGUSR1 around SIGUSR1 refs
in
sighandler
.
c
commit
|
commitdiff
|
tree
2010-04-17
P
e
t
e
r K
a
sson
Merge bra
n
ch 'ma
s
t
er' o
f
git@gi
t
.
gr
o
mac
s
.
o
rg:gromacs
commit
|
commitdiff
|
tree
2010-04-17
Peter Kasson
F
i
xes f
o
r
W
indow
s
/ICC-
-
type
c
astin
g
commit
|
commitdiff
|
tree
2010-04-12
kass
o
n
F
ixed dumb typos with
last commit;
2
error messages
.
.
.
commit
|
commitdiff
|
tree
2010-04-12
kasson
Fi
x
ed
typecasts
that broke u
n
der intel c
o
mpiler + d
o
u
ble
.
.
.
commit
|
commitdiff
|
tree
2010-04-09
kasson
Me
r
ge br
a
nch
'
m
a
ster'
o
f
g
i
t://git
.
gromacs
.
org/grom
a
cs
commit
|
commitdiff
|
tree
2010-04-09
kas
s
on
Added line f
o
r Dart
commit
|
commitdiff
|
tree
2010-04-04
Peter Kasson
Merge
bra
n
ch 'm
a
ster' of
git@git
.
gromac
s
.
org:gromacs
commit
|
commitdiff
|
tree
2010-04-04
Peter Kasson
M
e
r
ge bran
c
h 'master' of
g
i
t
@
gi
t
.
gr
o
ma
c
s
.
or
g
:groma
c
s
commit
|
commitdiff
|
tree
2010-04-04
ka
s
son
Added utility ro
u
tine
.
commit
|
commitdiff
|
tree
2010-03-25
Peter Kasson
Change
d
divide-by-z
e
ro #define from div
i
de()
t
o
divide_
e
rr
.
.
.
commit
|
commitdiff
|
tree
2010-03-15
kasson
One more typo
.
commit
|
commitdiff
|
tree
2010-03-15
kasso
n
Fixed typos
in GB i
n
ner diele
c
tric commit for
some
.
.
.
commit
|
commitdiff
|
tree
2010-03-15
kasso
n
Changed Generalize
d
Born scaling to
use epsilon_r
f
or
.
.
.
commit
|
commitdiff
|
tree
2010-03-12
P
e
ter Kasson
Fixed C99
-
> C syntax
f
or
m
d
_openmm
.
c
commit
|
commitdiff
|
tree
2010-03-12
Peter Ka
s
son
R
ever
t
ed
d
uplicate
f
i
x
from ff53e7244c8
3
215
5
f47269f45
9
ec0ebe
.
.
.
commit
|
commitdiff
|
tree
2010-03-12
P
eter Kasson
Minor CMake
t
weaks a
n
d Windows m
o
difications
.
commit
|
commitdiff
|
tree
2010-03-09
k
ass
o
n
Pulled C
M
ake op
t
ion
o
ut
of if stateme
n
t to fix in
f
inite
.
.
.
commit
|
commitdiff
|
tree
2010-01-27
kas
s
on
Added
ffl
i
butil
t
o CMakeL
i
sts
.
txt
commit
|
commitdiff
|
tree
2010-01-26
kasson
Check fo
r
infi
n
ite values in
L
I
NCS warnings
.
commit
|
commitdiff
|
tree
2010-01-21
kasson
S
u
ppress wa
r
ning me
s
sage in FAHCORE
.
commit
|
commitdiff
|
tree
2009-12-17
P
et
e
r
Kas
s
on
Merge branch 'master' of git@git
.
gromac
s
.
org:g
r
omacs
commit
|
commitdiff
|
tree
2009-12-17
Pe
t
er Kasson
Min
o
r fi
x
for checkpointing
.
commit
|
commitdiff
|
tree
2009-12-14
P
eter Kasson
Merge
branch 'master' o
f
git@git
.
gromacs
.
org:gromacs
commit
|
commitdiff
|
tree
2009-12-14
Peter Kasson
Changed SS
E
ty
p
eca
s
ts back to #defines for porta
b
ility
.
.
.
commit
|
commitdiff
|
tree
2009-12-14
P
eter
K
asson
Merge b
r
anc
h
'master' of git
@
git
.
gromacs
.
o
r
g:gromacs
commit
|
commitdiff
|
tree
2009-12-11
Peter Kas
s
on
Merge branch 'master' of
git@git
.
gr
o
macs
.
org:gro
m
acs
commit
|
commitdiff
|
tree
2009-12-10
k
a
sson
Add
e
d CMake code
to enable opti
o
n of
b
uilding "old
.
.
.
commit
|
commitdiff
|
tree
2009-12-10
kasson
Workarou
n
ds fo
r
md5
.
commit
|
commitdiff
|
tree
2009-12-10
kas
s
on
Added CMake cod
e
to en
a
ble
o
ption of building
"old
.
.
.
commit
|
commitdiff
|
tree
2009-12-10
kass
o
n
F
i
xes for MKL
.
Someo
n
e
should probably
c
he
c
k
compatibility
.
.
.
commit
|
commitdiff
|
tree
2009-12-09
kasson
Merge branch '2dpme' of
git
.
gr
o
macs
.
org:gromacs
in
t
o
.
.
.
commit
|
commitdiff
|
tree
2009-12-07
k
a
ss
o
n
Merge branch '2
d
pme' of g
i
t
.
gr
o
m
a
cs
.
org:
g
rom
a
cs int
o
.
.
.
commit
|
commitdiff
|
tree
2009-12-07
kasson
Work
a
rounds
for md5
.
commit
|
commitdiff
|
tree
2009-11-11
Peter Kasson
Merge branch '
m
aster'
o
f git@
g
it
.
gromacs
.
org:grom
a
cs
commit
|
commitdiff
|
tree
2009-11-11
Peter Kasso
n
PK b
u
g
fi
x
f
o
r editconf
commit
|
commitdiff
|
tree
2009-11-11
Peter Ka
s
son
Merge branc
h
'master' of gi
t
@git
.
gromacs
.
org
:
gromacs
commit
|
commitdiff
|
tree
2009-11-11
P
eter Kasson
Add
e
d -al
i
g
n
an
d
-aligncenter options fo
r
ed
i
t
conf
.
commit
|
commitdiff
|
tree
2009-11-09
P
ete
r
Kas
s
on
Merge br
a
nch 'master' of
g
it@git
.
grom
a
cs
.
org:
g
roma
c
s
commit
|
commitdiff
|
tree
2009-11-09
P
e
ter Kas
s
on
F
i
x to
c
h
ange sequential numbering in genconf
and residue
.
.
.
commit
|
commitdiff
|
tree
2009-11-09
Peter
K
asson
Re
s
i
du
e
numbering funct
i
o
nal
i
ty has changed
.
A
dde
d
.
.
.
commit
|
commitdiff
|
tree
2009-11-08
Peter
Kasson
M
e
rge bran
c
h 'master' of git
@
git
.
gromacs
.
org:g
r
om
a
cs
commit
|
commitdiff
|
tree
2009-11-08
P
e
t
er Kasson
Added code
t
o
re
s
t
ore o
l
d behavior of genconf -ren
u
mbe
r
.
.
.
commit
|
commitdiff
|
tree
2009-11-05
Pe
t
er Ka
s
son
Modifi
e
d genrestr t
o
allo
w
restraining onl
y
pairs w
i
t
hin
.
.
.
commit
|
commitdiff
|
tree
2009-11-04
kasso
n
PK
fixed bu
f
fer overruns in get_libdir();
s
om
e
untested
.
.
.
commit
|
commitdiff
|
tree
2009-10-12
kasson
P
atch to ensure nonzero XTC in FAHCORE
.
commit
|
commitdiff
|
tree
2009-08-31
k
a
s
s
on
PK c
o
ntinuing m
e
rge of t
o
ols
.
commit
|
commitdiff
|
tree
2009-08-30
kass
o
n
Tool
me
r
g
e
commit
|
commitdiff
|
tree
2009-08-30
kasson
opti
o
ns for g_mindist and g_order
commit
|
commitdiff
|
tree
2009-08-19
kasson
PK added -p
e
rmol
e
cule, -rad
i
al, and -ob features to
.
.
.
commit
|
commitdiff
|
tree
2009-08-11
kas
s
on
PK ins
e
rte
d
check
i
n md
.
c to catch NaN values in the
.
.
.
commit
|
commitdiff
|
tree
2009-07-28
Pete
r
Ka
s
son
P
K
-sums option for g_de
n
smap to print
1
D s
u
ms
.
commit
|
commitdiff
|
tree
2009-07-28
Pete
r
Kas
s
on
Merge branch 'ma
s
ter'
o
f g
i
t@git
.
gromacs
.
org:
g
romacs
commit
|
commitdiff
|
tree
2009-07-28
Peter Ka
s
son
PK
m
odificatio
n
to all
o
w text o
u
tput of density map
.
.
.
commit
|
commitdiff
|
tree
2009-07-27
P
eter Kasson
PK added extern C
f
o
r
rmpbc and atomprop
commit
|
commitdiff
|
tree
2009-07-27
Peter Kasson
Merge
branch '
m
aster
'
of git@git
.
groma
c
s
.
org:gromac
s
commit
|
commitdiff
|
tree
2009-07-16
Pe
t
er Kasson
Merge branch 'master' of
git@git
.
gromacs
.
org:gromacs
commit
|
commitdiff
|
tree
2009-07-16
kasson
PK a
l
l instances of
C
PLUS
P
L
US #define
changed
to
standar
d
.
.
.
commit
|
commitdiff
|
tree
2009-07-16
kasson
P
K
initial su
p
por
t
for
i
dentit
y
f
u
nction in autocorrelation
.
.
.
commit
|
commitdiff
|
tree
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