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Store dHdL for all neighbor lambdas
2020-03-03
Magnus Lundborg
Store
dHdL for all neighbor lambdas
commit
|
commitdiff
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tree
2020-01-29
Magnus Lund
b
org
More SIMD
p
repa
r
ations
i
n the FE calculati
o
ns
commit
|
commitdiff
|
tree
2020-01-24
Magnus Lundborg
Removed SC RPow
e
r 48 from FEP k
e
rnel
commit
|
commitdiff
|
tree
2020-01-23
M
agnu
s
Lundbor
g
Minor cosm
e
tic improvements in AWH
commit
|
commitdiff
|
tree
2019-09-24
Mag
n
u
s Lund
b
org
Add
.
part0001
.
to files from the first run with -noappend
.
commit
|
commitdiff
|
tree
2019-09-11
Magnus
L
undborg
Tidy up the FE kernel
commit
|
commitdiff
|
tree
2019-09-10
Magnus Lundbo
r
g
More temp
l
ating of gmx
_
nb_
f
ree_energy_kernel(
)
commit
|
commitdiff
|
tree
2019-09-04
Magnus Lundbor
g
Inline functions
of c
a
lculati
o
ns of
FE interaction
.
.
.
commit
|
commitdiff
|
tree
2019-08-30
Magnu
s
Lundbor
g
Changed some v
a
r
i
ables from SCReal to real in FE kernel
.
commit
|
commitdiff
|
tree
2019-07-03
M
a
gnus Lundborg
Vec
t
or
i
ze GP
U
bonded da
t
a
.
commit
|
commitdiff
|
tree
2019-06-30
M
a
g
nus Lund
b
o
r
g
C
l
e
aning up t
h
e GPU bonded kernel
commit
|
commitdiff
|
tree
2019-06-28
M
agnus Lu
n
dbo
r
g
Fused GPU bonded kernels
commit
|
commitdiff
|
tree
2018-12-14
M
agn
u
s Lu
n
db
o
rg
Se
t
HAVE_LMFIT pro
p
erly
commit
|
commitdiff
|
tree
2018-11-29
Magnus Lundborg
Make pull
w
ith
COM
from p
r
ev
i
o
us step w
o
rk wit
h
MPI
commit
|
commitdiff
|
tree
2018-10-16
M
a
gnus Lundborg
Move
gmx
_
ff
p
ar
a
m
s
_t to forcefi
e
ldp
a
ram
e
ters
commit
|
commitdiff
|
tree
2018-10-15
Magnus L
u
n
dborg
Enable output of av
e
rage
p
ull
force and posit
i
on
s
.
commit
|
commitdiff
|
tree
2018-10-03
Ma
g
nus L
u
ndb
o
rg
Allow using CO
M
of p
r
evi
o
us step as PBC
r
eference
commit
|
commitdiff
|
tree
2018-09-26
Magnus Lun
d
borg
Add
e
d pullChe
c
kPbcWi
t
hinGroup() to chec
k
o
ne grou
p
commit
|
commitdiff
|
tree
2018-09-25
Magnus Lundborg
A
dd marg
i
n
a
s i
n
put
t
o pullGroupObeysPbcRestrict
i
ons
commit
|
commitdiff
|
tree
2018-09-21
M
a
gnus Lu
n
dborg
F
ixes a bug in pull
g
r
oup size calculation
commit
|
commitdiff
|
tree
2018-09-07
Magnus Lun
d
borg
Chec
k
q
pertu
r
bation when PME on
G
PU i
s
tested
commit
|
commitdiff
|
tree
2018-06-04
M
a
gnus
L
u
ndbor
g
Write la
m
bdas and box to TNG at c
o
rrect in
t
ervals
commit
|
commitdiff
|
tree
2018-03-29
Magn
u
s Lundborg
Impr
o
v
e
d
c
he
c
k
of if o
n
ly forces are
computed in do_pa
i
rs()
commit
|
commitdiff
|
tree
2017-12-05
M
agnus
L
undbor
g
S
I
MD accel
e
r
a
t
ed Ur
e
y-Brad
l
e
y
commit
|
commitdiff
|
tree
2017-11-18
Magnu
s
L
u
n
dborg
Added M
a
g
n
u
s Lundborg as co
n
tri
b
utor in
the manual
.
commit
|
commitdiff
|
tree
2017-11-08
Magnus
L
u
n
dborg
Upda
t
e to TNG
v
1
.
8
.
1
commit
|
commitdiff
|
tree
2017-10-13
M
a
gn
u
s
Lundbor
g
Do n
o
t include h
e
aders r
e
lated to Observ
a
bles
H
ist
o
ry
commit
|
commitdiff
|
tree
2017-10-03
M
a
gnus Lundborg
Wri
t
e
atom
masses
and
p
artial charges to
TNG
commit
|
commitdiff
|
tree
2017-06-11
Magnus Lundborg
Up
d
ated TNG to version
1
.
8
commit
|
commitdiff
|
tree
2015-12-05
Magnus
L
und
b
org
Writ
e
for
c
es and v
e
locities to compressed
T
NG
.
commit
|
commitdiff
|
tree
2015-11-30
Magnus Lundborg
Fix
e
d
t
y
pos in
o
utput
.
commit
|
commitdiff
|
tree
2015-11-25
Mag
n
us Lundborg
Use
l
ocal variables inste
a
d
of those
i
n *ir
.
commit
|
commitdiff
|
tree
2015-06-24
M
agnus Lundborg
Update header when
appending to TNG file
.
commit
|
commitdiff
|
tree
2015-06-12
Magnus Lundborg
TNG version 1
.
7
.
6
commit
|
commitdiff
|
tree
2015-05-16
Ma
g
nus Lun
d
borg
TNG version 1
.
7
.
5
commit
|
commitdiff
|
tree
2015-04-21
Magnus Lundborg
TNG
version 1
.
7
.
3
commit
|
commitdiff
|
tree
2014-11-24
Magnus
L
undb
o
rg
W
he
n
writing TNG th
e
input must
c
ontain molecule dat
a
.
commit
|
commitdiff
|
tree
2014-09-02
Mag
n
us Lu
n
dborg
TNG Fix for GMX_DOUBLE builds
a
nd wh
e
re ZLIB
i
s not
.
.
.
commit
|
commitdiff
|
tree
2014-09-02
Ma
g
nus Lundb
o
rg
Fix
d
ata block len
g
th whe
n
unc
o
m
pressin
g
T
N
G da
t
a
.
commit
|
commitdiff
|
tree
2014-09-01
Magnus Lundb
o
rg
T
N
G: Handle large files on
3
2 bit systems
.
commit
|
commitdiff
|
tree
2014-09-01
Magnus Lundbo
r
g
When writing TNG include file closing in wallcycle
.
commit
|
commitdiff
|
tree
2014-08-21
Magnus Lundborg
Fi
x
e
d TNG memory alignment p
r
oblem and res
e
t pointers
.
commit
|
commitdiff
|
tree
2014-07-05
Mag
n
us Lundborg
Fix bug ca
u
sing reading next frame
n
ot to stop
.
commit
|
commitdiff
|
tree
2014-07-05
Magn
u
s L
u
ndborg
F
i
x
tng
_
num_fr
a
me_sets_get()
w
i
th no f
r
ame sets
.
commit
|
commitdiff
|
tree
2014-06-28
M
agnus Lundborg
Update TNG build
s
yste
m
commit
|
commitdiff
|
tree
2014-06-24
Magnus Lu
n
dborg
Improved check to
de
c
i
d
e
if to add chai
n
/residue
.
commit
|
commitdiff
|
tree
2014-06-19
Magnus Lun
d
b
o
r
g
Bumpe
d
the TNG
l
i
bra
r
y to
the lat
e
s
t
ve
r
sion
.
commit
|
commitdiff
|
tree
2014-05-31
Magnus
L
undborg
Fix bug writing TNG output from
d
u
m
p
.
commit
|
commitdiff
|
tree
2014-05-31
Magnus
L
undborg
Bug fix in the TNG library
t
o
i
m
p
ro
v
e
reading
.
commit
|
commitdiff
|
tree
2014-04-24
Magnus Lundborg
More e
f
ficien
t
TNG selection grou
p
cre
a
tion
commit
|
commitdiff
|
tree
2014-04-16
Magnus
L
un
d
borg
F
ixed bug inve
r
ting co
m
press
i
on p
r
ecision
.
commit
|
commitdiff
|
tree
2014-03-01
Magnus
L
u
ndborg
Bumped
TNG
t
o l
a
test v
e
rs
i
o
n
.
commit
|
commitdiff
|
tree
2014-02-13
Ma
g
nus Lundborg
One more bum
p
of the TN
G
version
.
commit
|
commitdiff
|
tree
2014-02-13
Magnus
Lundborg
Removed option to use Ope
n
MP with the TNG
l
ibrary
.
commit
|
commitdiff
|
tree
2014-02-12
M
a
gnus L
u
ndborg
E
na
b
le TNG buil
d
s on Wind
o
ws by
default
.
commit
|
commitdiff
|
tree
2014-02-12
M
a
gnus Lund
b
org
Bumped
T
NG
to latest version
.
commit
|
commitdiff
|
tree
2014-02-11
Magnus Lundborg
Ad
d
ed i
n
formation abou
t
how to
c
ite the TNG
p
aper
.
commit
|
commitdiff
|
tree
2014-01-20
Magnu
s
Lundbo
r
g
Add TNG wri
t
i
ng
and readi
n
g
support
commit
|
commitdiff
|
tree
2013-10-29
Magnus Lundborg
Fi
x
ed
m
e
mory leak i
n
gm
x
dump
.
commit
|
commitdiff
|
tree
2013-09-02
M
agnus Lund
b
org
Set up
p
er case o
f
FFTW v
a
ria
b
le at the
r
ight pla
c
e
.
commit
|
commitdiff
|
tree
2013-04-29
Magnus Lundborg
Fixes "Functi
o
n type U-B
n
o
t
i
mple
m
ented in ip_per
t
.
"
commit
|
commitdiff
|
tree