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renamed pme_switch... to pme_loadbal...
2012-10-17
Ber
k
Hess
renamed pme_switch
.
.
.
to p
m
e_loadbal
.
.
.
commit
|
commitdiff
|
tree
2012-10-16
Berk
Hess
made pair-sea
r
ch with GPU 20% f
a
s
t
er
commit
|
commitdiff
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tree
2012-10-08
Be
r
k
He
s
s
made
non-bo
n
ded
p
otential s
h
i
fts mdp options
commit
|
commitdiff
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tree
2012-10-03
Berk Hess
improved the e
n
ergy conservation w
i
th SETTL
E
commit
|
commitdiff
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tree
2012-09-13
Ber
k
Hes
s
fixed recent b
u
g wit
h
g
r
ompp
c
h
e
c
k
for P
-
R P-co
u
pling
commit
|
commitdiff
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tree
2012-08-29
Berk
H
e
ss
bug fi
x
for pme
.
c MPI
_
COMM_NULL fix
dcf
8
b6
7
e
commit
|
commitdiff
|
tree
2012-08-09
Be
r
k Hess
f
i
xed trjconv
not writing velocities with cpt inpu
t
commit
|
commitdiff
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tree
2012-08-06
Berk
H
es
s
fixed
incorrect TPI resu
l
ts
with dynamic box
commit
|
commitdiff
|
tree
2012-07-18
Berk Hess
f
i
x
e
d DD charge group di
s
placem
e
nt error check
commit
|
commitdiff
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tree
2012-06-25
Berk Hess
f
i
x
e
d
segv/hang
with EM and f
o
reign la
m
b
d
a va
l
ues
commit
|
commitdiff
|
tree
2012-06-25
Berk He
s
s
adde
d
c
h
eck f
o
r log fp!=
N
ULL w
h
en
disabling accelera
t
ion
commit
|
commitdiff
|
tree
2012-05-24
Be
r
k
Hess
now
m
drun always initialize
s
MPI
commit
|
commitdiff
|
tree
2012-05-21
Ber
k
Hess
grompp now retains the order of bonds
c
onverted to
.
.
.
commit
|
commitdiff
|
tree
2012-05-21
Berk H
e
ss
re-i
n
tr
o
duced fix for real/
d
o
uble iss
u
e i
n
gm
x
_density
commit
|
commitdiff
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tree
2012-05-08
B
erk Hes
s
fixed
m
drun -
c
pi SD and
pcoupl init
i
a
l
ization
commit
|
commitdiff
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tree
2012-04-27
B
e
rk Hess
fixed segv i
n
TPI with
P
M
E
,
fixes #
9
27
commit
|
commitdiff
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tree
2012-04-27
Berk Hess
changed
PME MPI_Comm compar
i
sions to MPI_C
O
MM_NULL
.
.
.
commit
|
commitdiff
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tree
2012-04-27
Berk
Hess
changed num
b
er
o
f i
a
toms for F_SETTLE from 1 to 3
commit
|
commitdiff
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tree
2012-04-26
Be
r
k Hess
added
suppo
r
t for
g
r
a
phs no
t
star
t
ing at 0
commit
|
commitdiff
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tree
2012-04-26
Ber
k
Hes
s
Merge release-4
-
5-p
a
tches into release-4-6
commit
|
commitdiff
|
tree
2012-04-26
B
e
rk
Hess
fixed
t
h
e reported temperature with Brownian dynamic
s
commit
|
commitdiff
|
tree
2012-04-26
Be
r
k Hess
fixed
d
i
sp
e
rsion correction with parallel EM
commit
|
commitdiff
|
tree
2012-04-25
Be
r
k
Hess
replaced PPPM by P3M-AD: a few
lines in p
m
e
.
c
commit
|
commitdiff
|
tree
2012-04-25
Ber
k
H
e
ss
fixed
i
n
it
i
al COM motion removal with multiple
g
r
oups
commit
|
commitdiff
|
tree
2012-04-18
Berk Hess
fixed segfault i
n
g
r
a
ph code with coor
d
inate subsets
commit
|
commitdiff
|
tree
2012-04-18
B
e
rk Hess
all
o
w -
a
ppend to overrul
e
uns
u
p
p
o
r
ted fil
e
locking
commit
|
commitdiff
|
tree
2012-04-17
Berk Hess
changed mdrun file lo
c
k
ing
n
ot supported error t
o
a
.
.
.
commit
|
commitdiff
|
tree
2012-04-16
Berk Hess
changed default for nstxout
,
n
stvout
and nstlog
commit
|
commitdiff
|
tree
2012-04-16
Berk Hess
checkpoint fil
e
s n
o
w co
n
tain
a double p
r
ecision flag
commit
|
commitdiff
|
tree
2012-03-27
B
erk
H
ess
added correction
f
or PME vir
i
al
w
ith non-lin
e
ar vi
r
tual
.
.
.
commit
|
commitdiff
|
tree
2012-03-23
Berk Hess
fixed g_bar xv
g
rea
d
ing issue
commit
|
commitdiff
|
tree
2012-03-17
Be
r
k Hess
fixed
i
nc
r
easing memory
u
sage wit
h
SHAKE and
DD
commit
|
commitdiff
|
tree
2012-03-13
Ber
k
Hess
mdrun -npme without PME
o
r with PD now g
e
nerat
e
s a
.
.
.
commit
|
commitdiff
|
tree
2012-03-05
Berk Hess
f
i
x
ed
g
_anaeig incor
r
ect multiple extreme
s
,
fixes #870
commit
|
commitdiff
|
tree
2012-03-05
B
e
rk Hess
a
d
ded
c
heck fo
r
m
ass-
w
eight
i
ng with g_an
a
eig -e
n
tropy
.
.
.
commit
|
commitdiff
|
tree
2012-03-05
B
e
rk Hess
r
emove
d
i
n
itial temperat
u
r
e
with OpenMM, fixes #7
5
7
commit
|
commitdiff
|
tree
2012-02-28
Berk Hess
fixed array index
out of bounds in
EM force trr
s
torage
commit
|
commitdiff
|
tree
2012-02-26
Ber
k
Hess
u
se s
e
parate PME nodes with
#no
d
es>18
commit
|
commitdiff
|
tree
2012-02-23
Berk
Hess
added tpx file ta
g
s
t
rin
g
commit
|
commitdiff
|
tree
2012-02-20
Berk He
s
s
c
h
anged
default epsilon-
r
f
v
alue to
0
commit
|
commitdiff
|
tree
2012-02-10
Berk Hess
fixed
g
m
xc
h
e
c
k s
e
g
v
with tpr
file
s
with
o
ut AdRes
S
commit
|
commitdiff
|
tree
2012-02-06
Berk Hess
Fixed b
u
g wi
t
h
COM
m
o
tion remo
v
al
o
n part o
f
t
he system
commit
|
commitdiff
|
tree
2012-02-02
Berk Hess
I
m
prove
d
the accuracy of
t
he sd1 integrat
o
r
commit
|
commitdiff
|
tree
2011-11-27
Berk Hess
fixe
d
pull constra
i
nt peri
o
dicity consiste
n
cy chec
k
.
.
.
commit
|
commitdiff
|
tree
2011-11-15
Berk Hess
fi
x
ed dd load prin
t
frequen
c
y with n
s
teps
=
-1, fixes
.
.
.
commit
|
commitdiff
|
tree
2011-10-13
Berk Hess
fix
e
d
p
u
l
l c
o
n
str
a
i
n
i
n
g
d
oing nothing, fixes
#
825
commit
|
commitdiff
|
tree
2011-10-06
Berk Hess
fixed segv in par
a
l
l
el
replic
a
e
x
ch
a
n
ge
commit
|
commitdiff
|
tree
2011-09-19
Berk Hess
added
g
rompp check for posres+pco
u
pl
+
refcoord_scalin
g
=no
commit
|
commitdiff
|
tree
2011-09-15
Berk Hess
mdrun -multi -cp
i
now c
h
e
cks if
s
i
mulations p
a
rts are
.
.
.
commit
|
commitdiff
|
tree
2011-09-13
B
e
rk H
e
ss
fixed grompp issue with dec
o
upling and vi
r
tua
l
s
ites
commit
|
commitdiff
|
tree
2011-09-05
Berk He
s
s
m
ade allo
c
atio
n
for LINCS with part
i
cle
decom
p
osition
.
.
.
commit
|
commitdiff
|
tree
2011-08-29
Berk H
e
ss
f
ixed inc
o
rrect pV
t
e
rm
i
n th
e
e
n
ergy file
commit
|
commitdiff
|
tree
2011-08-22
Berk H
e
ss
fixed operation on closed fil
e
structure in g
m
x_r
m
sd
i
st
.
.
.
commit
|
commitdiff
|
tree
2011-08-22
Berk Hes
s
fixed
possible infinite loop whe
n
reading a
t
om types
.
.
.
commit
|
commitdiff
|
tree
2011-08-15
Be
r
k Hess
fixed incorrect pointer a
s
signmen
t
in g_pr
o
tonate
commit
|
commitdiff
|
tree
2011-08-12
B
erk H
e
ss
implemen
t
ed fu
l
l e
x
clusio
n
suppor
t
f
o
r the charge
-
g
roup
.
.
.
commit
|
commitdiff
|
tree
2011-08-10
Berk H
e
ss
removed np
m
enodes mismatch warn
i
ng in read_checkpoint
.
.
.
commit
|
commitdiff
|
tree
2011-08-10
Berk Hess
remove
d
fatal_error for
p
rime number of n
o
des
when
.
.
.
commit
|
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|
tree