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Changed some variables from SCReal to real in FE kernel.
2019-08-30
Ma
g
nus
L
u
ndborg
Changed some variables
f
rom
S
CReal to real
i
n FE
kernel
.
commit
|
commitdiff
|
tree
2019-07-03
M
agnus Lundborg
Vectorize GPU
b
onded data
.
commit
|
commitdiff
|
tree
2019-06-30
M
agnus Lundbor
g
Cleaning up the
GPU bonded kernel
commit
|
commitdiff
|
tree
2019-06-28
Ma
g
nus Lundborg
Fused GPU bonded kernels
commit
|
commitdiff
|
tree
2018-12-14
Magnus Lun
d
borg
Se
t
HAVE_LMFIT properly
commit
|
commitdiff
|
tree
2018-11-29
Ma
g
nus Lundborg
Ma
k
e pull with COM from previ
o
us step wor
k
with MPI
commit
|
commitdiff
|
tree
2018-10-16
Magnus L
u
n
dborg
Move gmx_
f
fparams_t to
force
f
ield
p
ara
m
eters
commit
|
commitdiff
|
tree
2018-10-15
Mag
n
us Lundbo
r
g
Enable ou
t
p
ut
o
f
average pull forc
e
and positions
.
commit
|
commitdiff
|
tree
2018-10-03
Magnus Lun
d
borg
Allow using
COM of
p
revious step
a
s
PBC reference
commit
|
commitdiff
|
tree
2018-09-26
Magn
u
s Lundborg
Added p
u
llCheckPbcWithinGr
o
u
p
() to check one group
commit
|
commitdiff
|
tree
2018-09-25
Ma
g
nus Lundborg
Add
m
argin as input to pullGroupObeys
P
bcRestriction
s
commit
|
commitdiff
|
tree
2018-09-21
Magnus Lundborg
Fi
x
es a bug
i
n pull group
siz
e
calculatio
n
commit
|
commitdiff
|
tree
2018-09-07
Mag
n
us Lund
b
or
g
Check q pe
r
tu
r
bation when PME on GPU is teste
d
commit
|
commitdiff
|
tree
2018-06-04
Magnus
L
un
d
borg
W
rite lambdas a
n
d box to
TNG at correct interv
a
ls
commit
|
commitdiff
|
tree
2018-03-29
Magnus
L
und
b
org
Improv
e
d c
h
eck
o
f if
on
l
y forces are compu
t
e
d
i
n
do_pairs()
commit
|
commitdiff
|
tree
2017-12-05
M
agnus Lundborg
SI
M
D
accelerated Urey
-
B
radley
commit
|
commitdiff
|
tree
2017-11-18
Magnus Lundborg
Added Magnus Lu
n
d
bor
g
as c
o
n
t
rib
u
tor in the manua
l
.
Added
Magnus Lundborg
as contributor in the manual.
commit
|
commitdiff
|
tree
2017-11-08
Magnus Lundborg
Update to TNG v 1
.
8
.
1
commit
|
commitdiff
|
tree
2017-10-13
Magnus
Lundborg
Do
n
o
t
include headers
r
el
a
ted to Observable
s
History
commit
|
commitdiff
|
tree
2017-10-03
Magn
u
s Lundborg
Write
a
to
m
masses
and partial charges to TNG
commit
|
commitdiff
|
tree
2017-06-11
M
agnu
s
Lu
n
dborg
Upda
t
ed
T
NG
t
o version 1
.
8
commit
|
commitdiff
|
tree
2015-12-05
Magnus L
u
n
dborg
Wr
i
te forces and velocitie
s
to comp
r
essed TNG
.
commit
|
commitdiff
|
tree
2015-11-30
Magnu
s
Lundborg
Fi
x
e
d typos
in output
.
commit
|
commitdiff
|
tree
2015-11-25
Magnus Lu
n
dborg
U
s
e
local variab
l
es inste
a
d o
f
t
h
ose in
*
i
r
.
commit
|
commitdiff
|
tree
2015-06-24
Magnus Lundb
o
rg
Update header when appendi
n
g
t
o T
N
G fil
e
.
commit
|
commitdiff
|
tree
2015-06-12
Magnus Lundborg
TNG ve
r
sion 1
.
7
.
6
commit
|
commitdiff
|
tree
2015-05-16
Magnus Lundbor
g
TNG version 1
.
7
.
5
commit
|
commitdiff
|
tree
2015-04-21
Magnu
s
L
undborg
TNG
version 1
.
7
.
3
commit
|
commitdiff
|
tree
2014-11-24
Magnus Lundborg
When wr
i
ting TNG
t
h
e
input must contain mol
e
cule
data
.
commit
|
commitdiff
|
tree
2014-09-02
M
a
g
n
us Lundborg
TNG Fix for GMX_DOUBLE builds
a
nd
where
Z
L
I
B
i
s no
t
.
.
.
commit
|
commitdiff
|
tree
2014-09-02
Magnus Lundborg
Fix data block
length when uncompressi
n
g
TN
G
d
ata
.
commit
|
commitdiff
|
tree
2014-09-01
Magnus Lundborg
T
NG: Handle lar
g
e fi
l
es
on 32 bit
s
y
stems
.
commit
|
commitdiff
|
tree
2014-09-01
Magn
u
s Lun
d
bor
g
Whe
n
writ
i
n
g
TNG include file clo
s
ing in wallcycle
.
commit
|
commitdiff
|
tree
2014-08-21
Mag
n
us
L
undbo
r
g
Fixed TNG
memory al
i
gnmen
t
problem an
d
r
eset pointers
.
commit
|
commitdiff
|
tree
2014-07-05
Magnus Lundborg
Fix
b
ug causi
n
g
r
eadi
n
g
n
ex
t
f
r
a
m
e not t
o
stop
.
commit
|
commitdiff
|
tree
2014-07-05
M
agnus Lund
b
o
r
g
Fix tng_nu
m
_f
r
ame_sets_g
e
t() with no frame set
s
.
commit
|
commitdiff
|
tree
2014-06-28
Magnus
Lundborg
U
pdate
T
N
G
buil
d
system
commit
|
commitdiff
|
tree
2014-06-24
Magnu
s
Lund
b
o
rg
Improved che
c
k to decide if to add cha
i
n/resid
u
e
.
commit
|
commitdiff
|
tree
2014-06-19
Ma
g
nus Lun
d
borg
Bumped the TNG lib
r
ary to t
h
e latest version
.
commit
|
commitdiff
|
tree
2014-05-31
Magnu
s
Lundbor
g
Fix bug
writing TNG output from d
u
mp
.
commit
|
commitdiff
|
tree
2014-05-31
Magnus
L
undborg
Bug fix in t
h
e TNG lib
r
ary to
improve reading
.
commit
|
commitdiff
|
tree
2014-04-24
M
a
gnus Lund
b
org
More efficient TNG
selection group creation
commit
|
commitdiff
|
tree
2014-04-16
Magnus Lundborg
Fixed bug inver
t
i
n
g com
p
res
s
i
o
n
pr
e
c
ision
.
commit
|
commitdiff
|
tree
2014-03-01
Magnus Lundborg
Bumped TNG
t
o l
a
test version
.
commit
|
commitdiff
|
tree
2014-02-13
Magnus
L
undborg
One more bump of the
TNG version
.
commit
|
commitdiff
|
tree
2014-02-13
M
a
g
nus Lundborg
Rem
o
ved option
t
o use Op
e
nMP with
the TNG library
.
commit
|
commitdiff
|
tree
2014-02-12
Magnus Lundb
o
r
g
Enable TN
G
builds on
W
i
n
dows by default
.
commit
|
commitdiff
|
tree
2014-02-12
Magnu
s
Lundborg
Bumped TNG to latest version
.
commit
|
commitdiff
|
tree
2014-02-11
Magnus Lundborg
A
d
ded information
a
b
out how to
cite the
T
N
G
paper
.
commit
|
commitdiff
|
tree
2014-01-20
Mag
n
us L
u
ndborg
Add
T
NG writing and readin
g
support
commit
|
commitdiff
|
tree
2013-10-29
Magnus Lundborg
Fixed
memory leak in gmxdum
p
.
commit
|
commitdiff
|
tree
2013-09-02
Magnus Lundborg
Set upper case of FFTW
v
a
r
iable
a
t the right p
l
ace
.
commit
|
commitdiff
|
tree
2013-04-29
Magn
u
s L
u
ndb
o
rg
Fi
x
es
"F
u
nction type
U-B
not impleme
n
ted in ip_per
t
.
"
commit
|
commitdiff
|
tree