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Merge "changed number of iatoms for F_SETTLE from 1 to 3" into release-4-6
2012-04-29
David van der Spoe
l
Mer
g
e "changed numbe
r
of ia
t
om
s
for F_SETTLE from
1
.
.
.
commit
|
commitdiff
|
tree
2012-04-29
David v
a
n der Spoel
Merge "added s
u
pport fo
r
graph
s
n
o
t st
a
rting at 0"
.
.
.
commit
|
commitdiff
|
tree
2012-04-28
Teemu Murtola
M
e
rg
e
"Fix for siga
c
tion" into
releas
e
-4-6
commit
|
commitdiff
|
tree
2012-04-28
Mark Ab
r
aham
Mer
g
e "Remove checks based on Generator"
i
n
t
o
release
.
.
.
commit
|
commitdiff
|
tree
2012-04-28
Mark
A
braham
Merge
"
F
ix version
info generation for autoc
o
nf
.
" into
.
.
.
commit
|
commitdiff
|
tree
2012-04-26
Be
r
k Hess
Merge "Merge release-4-5-patches into
release-4-6"
.
.
.
commit
|
commitdiff
|
tree
2012-04-26
David van der Spoel
Merge "[
t
ools] g_sans - splited out fixes and ad
d
ed
.
.
.
commit
|
commitdiff
|
tree
2012-04-26
Szilárd Páll
Merge "fi
x
ed initia
l
CO
M
m
otion removal
w
ith mul
t
iple
.
.
.
commit
|
commitdiff
|
tree
2012-04-26
Da
v
id v
a
n der Spoel
M
e
r
g
e "Variou
s
improvements to shell code" int
o
re
l
ease
.
.
.
commit
|
commitdiff
|
tree
2012-04-24
Berk Hess
Merg
e
"allow -appen
d
t
o
overrul
e
uns
u
p
ported
fi
l
e locki
n
g
.
.
.
commit
|
commitdiff
|
tree
2012-04-23
Chris
t
oph Jun
g
h
ans
Merge
"
c
o
mpiler f
l
ag
fix
e
s" into rele
a
se-4
-
6
commit
|
commitdiff
|
tree
2012-04-22
Roland Schulz
Me
r
ge "en
a
ble comma
n
d line opt
i
on cheking in mdrun
.
.
.
commit
|
commitdiff
|
tree
2012-04-16
R
ola
n
d Schu
l
z
Merge "changed default f
o
r ns
t
x
out, nst
v
o
u
t an
d
nstl
o
g
.
.
.
commit
|
commitdiff
|
tree
2012-04-16
Roland
S
chulz
Mer
g
e
"
checkpoint files
n
ow co
n
tain a
d
ouble
p
recision
.
.
.
commit
|
commitdiff
|
tree
2012-04-16
D
a
vid van
der Spoel
Merge "Added support for
d
ssp2
.
X with the -
v
e
r
option
.
.
.
commit
|
commitdiff
|
tree
2012-04-16
Dav
i
d van
d
er Spoel
Merge "Expanded th
e
hel
p
text regarding
th
e
-r2
and
.
.
.
commit
|
commitdiff
|
tree
2012-04-16
Sander Pronk
Merge "Permit
t
h
read
s
build on Cygwin" in
t
o
r
e
lease
.
.
.
commit
|
commitdiff
|
tree
2012-04-14
Teemu Murtol
a
Merge "
C
lari
f
i
ed warning message" int
o
release-4-5
.
.
.
commit
|
commitdiff
|
tree
2012-04-14
Teemu Mu
r
tola
Merge "Clarified warning string" int
o
relea
s
e-4-5-patches
commit
|
commitdiff
|
tree
2012-04-09
Ch
r
istoph Jungha
n
s
Merge "Do
c
ume
n
tation a
n
d error messa
g
e enhanc
e
ments
.
.
.
commit
|
commitdiff
|
tree
2012-04-09
Christoph
Junghans
Merge "Consol
i
dated docume
n
t
a
tion of
.
mdp
restrain
t
.
.
.
commit
|
commitdiff
|
tree
2012-04-03
Roland Schul
z
Merg
e
"Fixes p
r
oblems with g_
m
sd and g
_
energy" into
.
.
.
commit
|
commitdiff
|
tree
2012-04-02
David
van der Spoel
Merge "Improved pdb
2
g
mx erro
r
message
"
into rele
a
s
e
.
.
.
commit
|
commitdiff
|
tree
2012-03-28
Christoph Jungha
n
s
Merge "Resolving cla
n
g analy
z
er
w
arnin
g
s in an
a
l
y
s
i
s
.
.
.
commit
|
commitdiff
|
tree
2012-03-18
Christoph
Junghans
Mer
g
e "War
n
i
n
gs
a
gainst e
q
uili
b
r
a
ti
n
g with P-R
P
-coupling
.
.
.
commit
|
commitdiff
|
tree
2012-03-18
David v
a
n der
Spoe
l
M
e
r
g
e
"Fix typo in Clang
C
F
lags" int
o
r
e
l
e
as
e
-4-5-p
a
tches
commit
|
commitdiff
|
tree
2012-03-18
Dav
i
d
v
an der Sp
o
el
Merge "Me
r
ge
release-4-5
-
patc
h
es
into r
e
lease-4
-
6"
.
.
.
commit
|
commitdiff
|
tree
2012-03-15
C
hristoph Junghans
M
e
rge "Clarif
i
e
d
wording
o
f
documentation" in
t
o rel
e
ase
.
.
.
commit
|
commitdiff
|
tree
2012-03-13
R
oland
S
chulz
Merge
"
mdr
u
n -np
m
e without PME or wit
h
PD
now generates
.
.
.
commit
|
commitdiff
|
tree
2012-03-13
Christo
p
h Junghan
s
M
e
rge "Vibration spectra
f
rom ve
l
ocity A
C
F
or Normal
.
.
.
commit
|
commitdiff
|
tree
2012-03-12
Christo
p
h Jun
g
h
a
n
s
M
erge "More
editor
i
al fixes
to tool
d
o
cumentation"
.
.
.
commit
|
commitdiff
|
tree
2012-03-12
Teemu Murtola
Merg
e
"Made d
e
s
c
r
i
p
t
ion strin
g
for
g_select -select
.
.
.
commit
|
commitdiff
|
tree
2012-03-09
Roland Schulz
Me
r
ge "Improv
e
FindFFTW" into release
-
4-6
commit
|
commitdiff
|
tree
2012-03-09
David van der S
p
o
e
l
M
e
r
g
e "Improved
c
ryptic err
o
r messag
e
" into release
.
.
.
commit
|
commitdiff
|
tree
2012-03-09
C
arst
e
n K
u
tzner
Merg
e
"
Im
p
roved warning
n
ote with
DD an
d
periodic molecules
.
.
.
commit
|
commitdiff
|
tree
2012-03-08
D
a
vid v
a
n
d
er Spoel
Merge "
M
in
i
mal suppor
t
for Clang" into release-4-5
.
.
.
commit
|
commitdiff
|
tree
2012-02-25
D
a
vi
d
van der Spoel
M
e
r
ge "
M
inor formatting fixes to
.
mdp o
p
t
ion documentation
.
.
.
commit
|
commitdiff
|
tree
2012-02-21
Teemu Murtol
a
Me
r
ge "Use Git se
r
ver (m
i
rror
)
to avoi
d
fetc
h
ing p
r
oblems
.
.
.
commit
|
commitdiff
|
tree
2012-02-21
Christoph Junghans
Merge
"
c
hanged default epsilon-rf value to 0"
i
nto
.
.
.
commit
|
commitdiff
|
tree
2012-02-19
Berk
Hes
s
Merg
e
"G
e
ne
r
ate w
a
rnings
for
Q
MMM
u
sage" into release-4-6
commit
|
commitdiff
|
tree
2012-02-15
R
oland Schulz
M
erge
"Cmake: unite Fi
n
dFFTW3* into one file"
into
.
.
.
commit
|
commitdiff
|
tree
2012-02-11
Szil
á
rd Páll
Merge ch
a
nges
I
f0c
2
f9d9,
I
c2a8ad82
into
r
elease-4-5
.
.
.
commit
|
commitdiff
|
tree
2012-02-10
Christoph Junghans
M
e
rge "Fi
x
ed bug with COM moti
o
n rem
o
val on part
o
f
.
.
.
commit
|
commitdiff
|
tree
2012-02-08
Ch
r
i
s
top
h
Junghans
Merge "fixed confusing
no
n
bonded ker
n
el pointer initia
l
iza
t
i
.
.
.
commit
|
commitdiff
|
tree
2012-02-03
David van der Spoel
Merge "Improve
d
the a
c
cur
a
cy of the
sd
1
integrator
.
.
.
commit
|
commitdiff
|
tree
2012-02-02
S
z
ilár
d
Páll
M
e
rge
"Append
a
ll
ICC Performanc
e
flag
s
only to Release
.
.
.
commit
|
commitdiff
|
tree
2012-02-02
Szi
l
á
rd Páll
Merg
e
"Mer
g
es in thread
i
ng
br
a
nc
h
as one squashed co
m
mit
.
.
.
commit
|
commitdiff
|
tree
2012-02-02
T
eemu Murtola
Merge "Re
v
ert "Fix ICC on Windows
B
uild"
"
into release
.
.
.
commit
|
commitdiff
|
tree
2012-02-01
David van der Sp
o
el
Merge
"g_sa
n
s
-
tool to
c
ompute SANS
spectr
a
" into
.
.
.
commit
|
commitdiff
|
tree
2012-02-01
D
a
vid
van der Spoel
Merge "Fixed error message to ide
n
t
i
fy the co
r
rect
.
.
.
commit
|
commitdiff
|
tree
2012-02-01
David van der Spoe
l
Merge "Fixed trjconv -su
b
" into
r
el
e
ase-4-5-patches
commit
|
commitdiff
|
tree
2012-02-01
Da
v
id
van der
S
po
e
l
Merge "Impr
o
ved error messag
e
" into rele
a
se-4-5-patch
e
s
commit
|
commitdiff
|
tree
2012-02-01
Christoph Junghans
Merge "Fix signed/
u
nsign
e
d warnings"
i
nto relea
s
e
-
4
.
.
.
commit
|
commitdiff
|
tree
2012-01-31
R
o
land Schulz
Revert
"
Fix ICC on W
i
ndows B
u
ild
"
commit
|
commitdiff
|
tree
2012-01-31
David van
der
Spo
e
l
Merge "Fix ICC
on Windows Bu
i
ld" into release-
4
-5-
p
atches
commit
|
commitdiff
|
tree
2012-01-31
Mark Abraham
Merge
"
Corrected
use o
f
?
: in conditional"
into release
.
.
.
commit
|
commitdiff
|
tree
2012-01-25
Rola
n
d Sc
h
u
lz
Merge "Merge release-4-5-patches into release-4-6"
.
.
.
commit
|
commitdiff
|
tree
2012-01-25
R
o
l
an
d
Schulz
Merge "New approach for Gerri
t
Build
script" into release
.
.
.
commit
|
commitdiff
|
tree
2012-01-25
Berk H
e
ss
Merge "A
d
d
e
d
two new b
o
nd
e
d functi
o
ns
.
" into r
e
le
a
se
-
4-6
commit
|
commitdiff
|
tree
2012-01-24
Sebastian Fritsch
Merge
"do
c
ument AdResS
mdp
options"
i
nto
release
-
4-6
commit
|
commitdiff
|
tree
2012-01-20
Da
v
id van der Spoel
M
e
rge "Fixed timing meas
u
r
e
ments
.
" into r
e
l
ea
s
e-4-5
.
.
.
commit
|
commitdiff
|
tree
2012-01-18
Rol
a
nd Schulz
Revert "
R
epla
c
e st
d
err b
y
std
o
ut in editconf t
e
r
minal
.
.
.
commit
|
commitdiff
|
tree
2012-01-15
C
hrist
o
ph Jungha
n
s
Merge "Added CMa
k
e
T
oolchain
f
i
le for
BlueGene/P" i
n
to
.
.
.
commit
|
commitdiff
|
tree
2012-01-14
Mark A
b
rah
a
m
M
erge "Remove use of Fi
n
dM
P
I
.
cmake" into rele
a
se-4
-
6
commit
|
commitdiff
|
tree
2012-01-14
M
a
r
k Abraham
Merge
"Removing outdated vs
i
te
c
omm
e
nt
"
into
r
elease-4-6
commit
|
commitdiff
|
tree
2012-01-13
Rol
a
n
d Schulz
Mer
g
e "Fixed MSV
C
c
o
m
p
iling
w
ith plug-in support" into
.
.
.
commit
|
commitdiff
|
tree
2012-01-04
C
h
r
istoph Jun
g
hans
M
e
r
ge "Documented
t
he f
u
nction
of g_
c
lust
e
r -cl -noav
.
.
.
commit
|
commitdiff
|
tree
2011-12-27
R
o
l
a
nd Schu
l
z
M
erge "A
d
ded -dhdl to
t
p
r
fi
l
e
list, fix
e
s #855" int
o
.
.
.
commit
|
commitdiff
|
tree
2011-12-20
Roland Schu
l
z
Merge "Using
M
inSizeRel configu
r
ation and Release target
.
.
.
commit
|
commitdiff
|
tree
2011-12-20
Roland Schulz
Merge changes
I
af4c56
b
7
,Ibabed87f into release-4
-
5
.
.
.
commit
|
commitdiff
|
tree
2011-12-14
Roland
S
chulz
Merge "Re-fixed static linking of
m
aths libraries unde
r
.
.
.
commit
|
commitdiff
|
tree
2011-12-13
Ro
l
and
Schulz
Merge
"
Converted m
a
cro
u
sage
f
or
reada
b
i
lity" into
.
.
.
commit
|
commitdiff
|
tree
2011-12-13
Rola
n
d Schulz
Mer
g
e "R
e
laxed so
m
e assumptions abou
t
traject
o
r
y
times
.
.
.
commit
|
commitdiff
|
tree
2011-12-11
Roland Sch
u
lz
Me
r
g
e "Set -DM
P
I
only if compi
l
e
d
fo
r
FAH" into rele
a
se
.
.
.
commit
|
commitdiff
|
tree
2011-12-08
Roland
S
c
h
ulz
Me
r
ge "Ad
d
ed
a
n o
p
tio
n
to
easily compile contrib program
s
.
.
.
commit
|
commitdiff
|
tree
2011-12-08
Roland Schulz
Merge "Fix
s
el
e
ction
p
a
r
s
ing
in double
pr
e
cision
.
"
.
.
.
commit
|
commitdiff
|
tree
2011-12-08
Roland Schulz
Merge "Avoid possible w
a
rnings if HUGE_
V
AL != infinity
.
.
.
commit
|
commitdiff
|
tree
2011-11-30
Rol
a
nd Schulz
Merge "Merge remo
t
e-tracki
n
g branch 'gerrit/
r
e
l
e
ase
.
.
.
commit
|
commitdiff
|
tree
2011-11-27
R
o
land Sc
h
ulz
Me
r
ge "Fixes inco
n
sistent
s
pelling of Git cmake variables
.
.
.
commit
|
commitdiff
|
tree
2011-11-27
Ro
l
an
d
Sch
u
lz
Merge "Replace '_'
i
n
a
l
l
m
d
p opt
i
ons to '
-
'
"
into
.
.
.
commit
|
commitdiff
|
tree
2011-11-27
Roland S
c
hulz
Merge "Cleani
n
g up
some
bad codin
g
practices" into
.
.
.
commit
|
commitdiff
|
tree
2011-11-27
Rol
a
nd Schulz
Merge "Initialize variable
s
to make G
C
C 4
.
6
n
ot
c
omplai
n
.
.
.
commit
|
commitdiff
|
tree
2011-11-27
Roland Schulz
Merge "Added suppo
r
t
for submissio
n
t
o
c
d
as
h
serve
r
s
.
.
.
commit
|
commitdiff
|
tree
2011-11-25
Roland Schulz
M
e
rge "Ch
a
n
g
e
d
cryptic variable names" into release-4-6
commit
|
commitdiff
|
tree
2011-11-24
Roland Sc
h
ulz
Merge "
F
ixed g_an
g
l
e
-f -or to copy times from -f to
.
.
.
commit
|
commitdiff
|
tree
2011-11-08
Christo
p
h
Junghans
Merge "Fixed bug #830 (segv in d
o
_
d
ssp)" into release
.
.
.
commit
|
commitdiff
|
tree
2011-11-08
Ka
s
son
Merge
"
Fix for GB, d
o
u
b
le
,
SSE2 and opti
m
i
z
ed kernels
.
.
.
commit
|
commitdiff
|
tree
2011-10-20
C
hris
t
oph Jungh
a
ns
Merge "
C
hanged def
a
ul
t
v
a
lu
e
for g_anaeig -last to
.
.
.
commit
|
commitdiff
|
tree
2011-10-20
Christoph
J
unghans
Merge "Fixes f
o
r GB kern
e
l" int
o
release-4-5-patches
commit
|
commitdiff
|
tree
2011-10-20
Christoph Junghans
Merge
"Add
CMak
e
List
s
.
txt
.
user to
g
itign
o
re" into release
-
4-6
commit
|
commitdiff
|
tree
2011-10-19
Teem
u
Murtola
Merge "fixed pull constra
i
ning
d
o
i
n
g
nothing, fi
x
e
s
.
.
.
commit
|
commitdiff
|
tree
2011-10-15
Christoph
J
ungh
a
ns
Merge "Fix
e
s MPI_GROUP_EM
P
TY for
tMP
I
"
into r
e
lea
s
e-4-6
commit
|
commitdiff
|
tree
2011-10-06
Szilárd Páll
Merge "Removed duplicate CMake
functionality" into
.
.
.
commit
|
commitdiff
|
tree
2011-09-27
Rossen
Apostolov
M
e
rge "Removed CMake wa
r
ning for rec
e
nt Op
e
n
MPI versions
.
.
.
commit
|
commitdiff
|
tree
2011-09-19
Rossen Ap
o
stolov
Merge "Reso
l
ved gerrit issue https:/
/
gerrit
.
gromacs
.
.
.
commit
|
commitdiff
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tree
2011-09-16
Rossen Apo
s
tolov
M
e
r
ge "g_wham:
fixed pullx
.
xvg
r
eading
i
ss
u
e with pull_ge
o
me
.
.
.
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commitdiff
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2011-09-16
Erik
L
indahl
M
e
rge "made all
o
cat
i
on
f
or LINC
S
wi
t
h particle d
e
composition
.
.
.
commit
|
commitdiff
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tree
2011-09-15
Berk He
s
s
Merge "Introduc
e
d different
optio
n
s
f
or pdb2gmx termini
.
.
.
commit
|
commitdiff
|
tree
2011-09-13
Rossen
Apostolov
Merge "Added war
n
i
n
g line
.
" into release-4-5-
p
atches
commit
|
commitdiff
|
tree
2011-09-13
Berk Hess
Merge "Fix pdb2
g
mx -debug and
.
hdb files"
i
n
t
o rele
a
se
.
.
.
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