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Update rules for release-2021.
2020-12-04
Magnus Lundborg
Added scalar
fu
n
ctions cbrt a
s
well as maske
d
Rcp
commit
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commitdiff
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tree
2020-11-23
Magnus Lu
n
d
b
org
Properly
c
h
e
ck if there are pert
u
rbed constraints or
.
.
.
commit
|
commitdiff
|
tree
2020-11-05
Magnus Lun
d
b
org
Set pbca
t
om_input i
n
order to pass
l
ater c
h
ecks
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|
commitdiff
|
tree
2020-11-03
Magnus Lundb
o
rg
R
e
move TODO regarding
A
WH cover thr
e
shold along lambda
.
.
.
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|
commitdiff
|
tree
2020-10-16
Magnus
L
undb
o
rg
When loading AWH user data do not convolve the bias
.
.
.
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|
commitdiff
|
tree
2020-10-09
Magnus Lu
n
dborg
AWH:
R
e
move random term from F
E
P tests
commit
|
commitdiff
|
tree
2020-09-21
M
agnus Lu
n
d
borg
AWH avo
i
d construc
t
ors onl
y
differ
i
n
g
i
n parameter
.
.
.
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|
commitdiff
|
tree
2020-09-03
M
a
gnus Lu
n
dborg
P
r
i
nt
lambda sta
t
e
t
o log file if using
AWH fo
r
FE
P
.
commit
|
commitdiff
|
tree
2020-08-25
Magnus Lundbo
r
g
Avoid log(0) if probability is too l
o
w
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|
commitdiff
|
tree
2020-08-20
Magnus Lundborg
M
a
ke it possi
b
l
e
to use FEP l
a
mb
d
a
states a
s
a reacti
o
n
.
.
.
commit
|
commitdiff
|
tree
2020-07-20
Magnus Lundbo
r
g
Two sets
of c
o
effici
e
nts for Coulo
m
b FEP PME on GPU
commit
|
commitdiff
|
tree
2020-03-04
Magnus
L
und
b
org
Separa
t
e AWH paramete
r
reading
and
checking
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|
commitdiff
|
tree
2020-03-03
Magn
u
s
Lundborg
Stor
e
d
HdL for all neighb
o
r lambdas
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|
commitdiff
|
tree
2020-02-25
Mag
n
us Lundbo
r
g
Fix out of
s
ync c
h
eckpoint files
i
n simul
a
ti
o
ns sharing
.
.
.
commit
|
commitdiff
|
tree
2020-01-29
Magnus L
u
ndborg
Mo
r
e SIMD pr
e
parations in the
FE calculations
commit
|
commitdiff
|
tree
2020-01-24
Mag
n
us Lun
d
bo
r
g
Removed
S
C RPower 48 from FEP kernel
commit
|
commitdiff
|
tree
2020-01-23
Magnus Lun
d
bor
g
Minor cosmetic im
p
rovement
s
i
n
AWH
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|
commitdiff
|
tree
2019-09-24
Mag
n
us
L
undbor
g
Add
.
par
t
0001
.
to file
s
f
r
om the first
run with -n
o
append
.
commit
|
commitdiff
|
tree
2019-09-11
M
a
gn
u
s
Lundborg
Ti
d
y up
t
h
e FE kernel
commit
|
commitdiff
|
tree
2019-09-10
Magnus Lundborg
M
ore tem
p
lating of gmx
_
nb_free_
e
nergy_kern
e
l()
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|
commitdiff
|
tree
2019-09-04
Magnus
L
undb
o
rg
Inline
f
unctions of calcula
t
ions of FE interaction
.
.
.
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|
commitdiff
|
tree
2019-08-30
Magnus Lundborg
Changed some variables from SCReal to re
a
l in FE
k
e
rnel
.
commit
|
commitdiff
|
tree
2019-07-03
Magnus Lundborg
V
e
c
torize GPU bonded
d
ata
.
commit
|
commitdiff
|
tree
2019-06-30
Magnus Lundborg
Cle
a
n
in
g
up
t
he GPU b
o
nded kernel
commit
|
commitdiff
|
tree
2019-06-28
Magnus Lundborg
Fused GPU bonded kernels
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|
commitdiff
|
tree
2018-12-14
Magnus
L
undborg
Set
H
AVE_LMFIT properly
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|
commitdiff
|
tree
2018-11-29
Magnus Lundborg
Make pull with COM f
r
om
p
r
evious
s
t
e
p
wo
r
k
with MPI
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|
commitdiff
|
tree
2018-10-16
Magnus Lundborg
Mo
v
e
gmx_ffpar
a
ms
_
t
t
o force
f
i
e
l
d
pa
r
ameters
commit
|
commitdiff
|
tree
2018-10-15
Magnus Lundborg
Enable output
of averag
e
p
ull f
o
r
c
e and
p
o
siti
o
ns
.
commit
|
commitdiff
|
tree
2018-10-03
Magnus Lu
n
dborg
Allow using COM of previo
u
s step as PBC
r
eference
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|
commitdiff
|
tree
2018-09-26
Magn
u
s Lundbo
r
g
Added pullChe
c
kPb
c
Within
G
roup() to check one
group
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|
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|
tree
2018-09-25
Magnus Lundbor
g
A
dd margin a
s
input to pullG
r
oupObey
s
PbcRestric
t
ions
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|
commitdiff
|
tree
2018-09-21
Magnus Lundborg
Fixes a
b
ug in pull gro
u
p size calculation
commit
|
commitdiff
|
tree
2018-09-07
M
a
gnus
Lundborg
C
h
eck q pert
u
r
bation wh
e
n
PME on GPU is tested
commit
|
commitdiff
|
tree
2018-06-04
Magnu
s
Lundborg
Write lambd
a
s
an
d
box to TN
G
a
t correct intervals
commit
|
commitdiff
|
tree
2018-03-29
Magn
u
s Lun
d
borg
I
mproved check
of if only f
o
r
c
es are computed in do_pai
r
s
(
)
commit
|
commitdiff
|
tree
2017-12-05
Magnus Lundborg
SIMD accelerated
Ure
y
-B
r
a
dley
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|
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|
tree
2017-11-18
Magnus
Lundborg
Added Magnus Lundborg as contribu
t
or
i
n t
h
e manual
.
Added
Magnus Lundborg
as contributor in the manual.
commit
|
commitdiff
|
tree
2017-11-08
Magnus Lundborg
Up
d
a
t
e to TNG v 1
.
8
.
1
commit
|
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|
tree
2017-10-13
Magnus Lundborg
Do no
t
include
headers
related to Observab
l
esHistory
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|
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|
tree
2017-10-03
Magn
u
s
Lundbor
g
Wr
i
te atom masses and partial charge
s
to TNG
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|
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|
tree
2017-06-11
Magnus Lundborg
U
pdated TNG to ve
r
si
o
n 1
.
8
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|
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|
tree
2015-12-05
Magnus Lundborg
Wr
i
t
e
f
orces and velocities to compr
e
ssed
T
N
G
.
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|
commitdiff
|
tree
2015-11-30
Magnus L
u
ndborg
Fi
x
e
d typos in output
.
commit
|
commitdiff
|
tree
2015-11-25
Magnus
Lundb
o
rg
U
se local
v
ariables instead
o
f tho
s
e
in *ir
.
commit
|
commitdiff
|
tree
2015-06-24
Mag
n
us Lundb
o
r
g
Update head
e
r when appending to TNG file
.
commit
|
commitdiff
|
tree
2015-06-12
Magnus
Lundbo
r
g
TNG version 1
.
7
.
6
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|
commitdiff
|
tree
2015-05-16
Magnus Lundborg
T
N
G
v
e
rsion 1
.
7
.
5
commit
|
commitdiff
|
tree
2015-04-21
Magnus Lund
b
org
TNG versio
n
1
.
7
.
3
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|
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|
tree
2014-11-24
Magnus L
u
ndborg
Wh
e
n writing TNG the
i
nput mu
s
t contain molecule
d
ata
.
commit
|
commitdiff
|
tree
2014-09-02
Ma
g
n
us Lundborg
TNG Fix for GMX_D
O
UBLE bu
i
l
ds and where
Z
L
IB is
not
.
.
.
commit
|
commitdiff
|
tree
2014-09-02
Magnus Lundbor
g
Fix data block l
e
n
g
t
h
w
hen uncompressing TNG data
.
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|
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|
tree
2014-09-01
M
a
gnus Lundb
o
r
g
TNG: Hand
l
e large files on
3
2 bit systems
.
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|
commitdiff
|
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2014-09-01
Magnus Lundborg
When w
r
itin
g
TNG incl
u
de file clo
s
ing in wall
c
ycle
.
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|
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|
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2014-08-21
Magnus Lundbor
g
Fixed TNG m
e
mo
r
y al
i
gnment problem
a
nd
r
eset
pointers
.
commit
|
commitdiff
|
tree
2014-07-05
Magn
u
s Lun
d
borg
Fix bug causing rea
d
i
n
g next frame not to stop
.
commit
|
commitdiff
|
tree
2014-07-05
Magnus L
u
n
dborg
Fix tng_
n
um_fra
m
e_sets_get() with
n
o f
r
a
m
e sets
.
commit
|
commitdiff
|
tree
2014-06-28
Magnus
Lun
d
bo
r
g
U
p
date TNG bu
i
l
d
s
ystem
commit
|
commitdiff
|
tree
2014-06-24
Ma
g
nus Lund
b
or
g
Improve
d
check to
d
e
c
ide if to add
c
hai
n
/resi
d
ue
.
commit
|
commitdiff
|
tree
2014-06-19
Magn
u
s Lun
d
borg
Bumped the TNG librar
y
to the latest ve
r
sion
.
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|
commitdiff
|
tree
2014-05-31
Ma
g
nus
L
undborg
Fix bu
g
wri
t
ing
TNG output from
d
ump
.
commit
|
commitdiff
|
tree
2014-05-31
Magnus Lundborg
Bug fi
x
in t
h
e TNG
l
ibrary to improve reading
.
commit
|
commitdiff
|
tree
2014-04-24
Magnus Lundb
o
rg
More
e
f
ficient TNG s
e
lection gro
u
p creation
commit
|
commitdiff
|
tree
2014-04-16
Ma
g
nus Lu
n
dbor
g
Fixed bug inverting compress
i
on precision
.
commit
|
commitdiff
|
tree
2014-03-01
Magnus Lund
b
org
Bumped TNG to
l
a
test versio
n
.
commit
|
commitdiff
|
tree
2014-02-13
M
a
gnu
s
Lundborg
One more
b
um
p
of th
e
TNG v
e
rsion
.
commit
|
commitdiff
|
tree
2014-02-13
Magnus Lundborg
Removed option
t
o
use Op
e
nMP with the TNG library
.
commit
|
commitdiff
|
tree
2014-02-12
Magnus Lun
d
borg
Enable TN
G
b
u
i
lds on
W
indows by
d
e
f
aul
t
.
commit
|
commitdiff
|
tree
2014-02-12
M
a
gnus
L
undb
o
rg
B
u
mped
T
NG to latest version
.
commit
|
commitdiff
|
tree
2014-02-11
Mag
n
us Lundborg
Added info
r
m
a
tion ab
o
ut h
o
w to cite the TNG paper
.
commit
|
commitdiff
|
tree
2014-01-20
Magnus Lundborg
Add
TNG writi
n
g and
r
eading suppor
t
commit
|
commitdiff
|
tree
2013-10-29
Mag
n
us Lundborg
F
ixed memory leak in
gm
x
du
m
p
.
commit
|
commitdiff
|
tree
2013-09-02
Magnus Lundbo
r
g
S
et upper cas
e
of FFTW variable
at the right place
.
commit
|
commitdiff
|
tree
2013-04-29
Magnus Lundborg
Fixes "Fun
c
tion type U-B not
i
mplemented in ip_per
t
.
"
commit
|
commitdiff
|
tree