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fixed segv/hang with EM and foreign lambda values
2012-06-25
Berk Hess
fixed s
e
gv/ha
n
g
w
ith EM a
n
d
f
oreign lambda values
commit
|
commitdiff
|
tree
2012-05-21
Berk Hess
re-in
t
r
o
duced fix for rea
l
/double issue in gmx_densit
y
commit
|
commitdiff
|
tree
2012-05-08
Berk Hess
fi
x
ed m
d
run -c
p
i SD and
p
cou
p
l initiali
z
ation
commit
|
commitdiff
|
tree
2012-04-27
Berk Hess
chan
g
ed
P
ME MPI_Comm co
m
parisions
t
o MPI_COM
M
_
NULL
.
.
.
commit
|
commitdiff
|
tree
2012-04-26
B
erk Hess
fixed dispersio
n
c
o
rrectio
n
with
p
aral
l
el EM
commit
|
commitdiff
|
tree
2012-04-25
Berk Hess
fixed initial CO
M
motion removal with
multiple groups
commit
|
commitdiff
|
tree
2012-04-18
Be
r
k H
e
ss
fi
x
ed segfa
u
lt in
g
r
aph code with
co
o
r
d
i
n
ate
subsets
commit
|
commitdiff
|
tree
2012-04-18
Berk H
e
ss
allow -append to ove
r
rule unsupported fi
l
e
locking
commit
|
commitdiff
|
tree
2012-04-17
B
e
r
k
Hess
changed mdrun file
locki
n
g n
o
t supported error to
a
.
.
.
commit
|
commitdiff
|
tree
2012-03-27
Berk He
s
s
added correc
t
ion for
PME vi
r
i
a
l with non-l
i
ne
a
r virtual
.
.
.
commit
|
commitdiff
|
tree
2012-03-23
Berk Hess
fixed g_bar xvg reading issu
e
commit
|
commitdiff
|
tree
2012-03-17
Berk
H
ess
fixed incr
e
asing memor
y
usage w
i
th S
H
AKE and DD
commit
|
commitdiff
|
tree
2012-03-05
Berk
H
ess
fix
e
d
g_an
a
eig
inco
r
rect multi
p
le extremes, fixes #870
commit
|
commitdiff
|
tree
2012-03-05
B
e
rk Hess
a
dded ch
e
ck
f
o
r mas
s
-w
e
ighting with g_anaeig
-entropy
.
.
.
commit
|
commitdiff
|
tree
2012-03-05
Berk Hess
remo
v
ed
initial temperature with
O
penMM, fixes #757
commit
|
commitdiff
|
tree
2012-02-28
Berk H
e
ss
f
ixed array
index out of b
o
und
s
in
EM
force trr sto
r
ag
e
commit
|
commitdiff
|
tree
2012-02-06
Berk
He
s
s
Fixed bug with COM motio
n
removal
o
n
part o
f
the s
y
s
tem
commit
|
commitdiff
|
tree
2011-11-27
Berk Hess
fixed pull con
s
traint
period
i
city consistency c
h
eck
.
.
.
commit
|
commitdiff
|
tree
2011-11-15
Berk Hess
fixed dd load
print frequency
w
ith nsteps=
-
1,
f
ix
e
s
.
.
.
commit
|
commitdiff
|
tree
2011-10-13
Be
r
k Hess
fi
x
ed
pull constraining doing nothi
n
g, fixes #825
commit
|
commitdiff
|
tree
2011-10-06
Ber
k
Hes
s
fixed segv
in par
a
llel rep
l
ica
e
xchange
commit
|
commitdiff
|
tree
2011-09-19
B
erk He
s
s
adde
d
grompp
ch
e
ck for pos
r
es+pcoupl+refcoord_s
c
ali
n
g
=no
commit
|
commitdiff
|
tree
2011-09-15
Berk Hess
mdrun -multi -cpi n
o
w checks if simulations parts are
.
.
.
commit
|
commitdiff
|
tree
2011-09-13
Berk H
e
s
s
f
ixed grompp issue with d
e
co
u
p
l
i
ng and virtual sites
commit
|
commitdiff
|
tree
2011-09-05
Berk Hess
made allocation fo
r
LINCS
w
ith p
a
rt
i
cle decomp
o
sition
.
.
.
commit
|
commitdiff
|
tree
2011-08-29
Berk
H
e
ss
f
i
xed i
n
correc
t
pV term in
the ener
g
y file
commit
|
commitdiff
|
tree
2011-08-22
Berk Hess
fixed
ope
r
a
t
ion on clo
s
e
d fil
e
structure i
n
gmx_rmsdist
.
.
.
commit
|
commitdiff
|
tree
2011-08-22
Ber
k
Hess
fixed
p
ossible infi
n
ite loop when r
e
a
ding
a
tom type
s
.
.
.
commit
|
commitdiff
|
tree
2011-08-15
Ber
k
Hess
fixed
i
n
c
orrect po
i
nter
assignment in g_pr
o
tonate
commit
|
commitdiff
|
tree
2011-08-12
Berk Hess
implemente
d
full exclusion
support f
o
r the
c
ha
r
g
e-gro
u
p
.
.
.
commit
|
commitdiff
|
tree
2011-08-10
Berk
Hess
remo
v
ed npmenod
e
s m
i
smatch warning in read
_
c
h
eckpoint
.
.
.
commit
|
commitdiff
|
tree
2011-08-10
Berk Hess
remo
v
ed fatal_error fo
r
prime n
u
mber
o
f
nod
e
s
w
hen
.
.
.
commit
|
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|
tree