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Changed some variables from SCReal to real in FE kernel.
2019-08-30
Magnus Lundborg
Cha
n
ge
d
some va
r
i
ables
from SCReal
t
o
real in FE kernel
.
commit
|
commitdiff
|
tree
2019-07-03
Magnus Lundbo
r
g
Vectorize GPU bonded da
t
a
.
commit
|
commitdiff
|
tree
2019-06-30
M
agnus Lundborg
Cleaning u
p
the GPU bonded kernel
commit
|
commitdiff
|
tree
2019-06-28
Magn
u
s Lun
d
bor
g
Fused GPU bonded kernels
commit
|
commitdiff
|
tree
2018-12-14
Magnus Lun
d
borg
S
et HAVE_L
M
FIT pr
o
p
e
rly
commit
|
commitdiff
|
tree
2018-11-29
Mag
n
us Lundborg
Make pull with
COM from previous ste
p
w
o
rk with MPI
commit
|
commitdiff
|
tree
2018-10-16
Ma
g
nus Lundb
o
r
g
Move gmx_ffparams_t
t
o
f
o
rc
e
fieldparameters
commit
|
commitdiff
|
tree
2018-10-15
M
a
gnus Lun
d
borg
Enable output of av
e
rage pull
for
c
e and po
s
itio
n
s
.
commit
|
commitdiff
|
tree
2018-10-03
Mag
n
us Lundborg
A
llow
usi
n
g COM
of pre
v
ious step as PBC reference
commit
|
commitdiff
|
tree
2018-09-26
M
agnus L
u
ndborg
Added pullCheckPbcWithinGroup() to check
o
ne group
commit
|
commitdiff
|
tree
2018-09-25
Magnus
Lu
n
dbor
g
Ad
d
marg
i
n
a
s input to pull
G
roupObeysPbcRestrictions
commit
|
commitdiff
|
tree
2018-09-21
M
agnus
L
undborg
Fixes a bug in pull group si
z
e
ca
l
cu
l
atio
n
commit
|
commitdiff
|
tree
2018-09-07
Ma
g
n
us Lundborg
Check
q perturbation when
P
ME on GPU is tested
commit
|
commitdiff
|
tree
2018-06-04
Magnus L
u
ndborg
Writ
e
lamb
d
as and box
to
T
NG at cor
r
ect interv
a
ls
commit
|
commitdiff
|
tree
2018-03-29
Magnus Lundborg
I
mproved c
h
e
c
k
of if only forces are computed in do_pairs(
)
commit
|
commitdiff
|
tree
2017-12-05
Magnus Lundborg
SIM
D
accelerated
Urey-Brad
l
e
y
commit
|
commitdiff
|
tree
2017-11-18
M
a
gn
u
s L
u
ndbor
g
Added Magnus Lu
n
db
o
rg
a
s
contributor in the
manual
.
commit
|
commitdiff
|
tree
2017-11-08
M
agn
u
s Lundborg
Update to TNG v
1
.
8
.
1
commit
|
commitdiff
|
tree
2017-10-13
Ma
g
nus Lundborg
Do
not inclu
d
e he
a
d
ers r
e
l
a
ted to ObservablesHistory
commit
|
commitdiff
|
tree
2017-10-03
Magn
u
s L
u
ndborg
Write atom masses and partial
charges to TNG
commit
|
commitdiff
|
tree
2017-06-11
M
agnus
L
und
b
o
r
g
Update
d
TNG to ve
r
si
o
n 1
.
8
commit
|
commitdiff
|
tree
2015-12-05
Magnus Lundborg
Write
f
o
r
ces and vel
o
c
i
t
i
e
s
to
com
p
re
s
sed T
N
G
.
commit
|
commitdiff
|
tree
2015-11-30
Magnus Lundbo
r
g
Fi
x
ed typo
s
i
n
o
utput
.
commit
|
commitdiff
|
tree
2015-11-25
Ma
g
n
u
s
L
u
ndborg
Use local variables inst
e
ad of th
o
s
e in *ir
.
commit
|
commitdiff
|
tree
2015-06-24
Magnus Lundborg
Upd
a
te h
e
ader
whe
n
appending to TN
G
fil
e
.
commit
|
commitdiff
|
tree
2015-06-12
M
a
gnus L
u
ndborg
TNG version 1
.
7
.
6
commit
|
commitdiff
|
tree
2015-05-16
Magnus Lundborg
T
N
G
v
ersion
1
.
7
.
5
commit
|
commitdiff
|
tree
2015-04-21
Magnus Lundborg
T
NG ve
r
sion
1
.
7
.
3
commit
|
commitdiff
|
tree
2014-11-24
Magnus Lundbo
r
g
When writ
i
ng
TN
G
the input must contain
m
olecule data
.
commit
|
commitdiff
|
tree
2014-09-02
Magnus Lun
d
borg
TNG F
i
x for G
M
X_
D
O
UBLE build
s
a
nd w
h
e
r
e ZLIB is
no
t
.
.
.
commit
|
commitdiff
|
tree
2014-09-02
Magnus Lundb
o
r
g
Fi
x
d
at
a
bl
o
ck length
when uncompressing TNG da
t
a
.
commit
|
commitdiff
|
tree
2014-09-01
Magnus
Lund
b
org
T
NG: Handle
l
arge files on 32 bi
t
systems
.
commit
|
commitdiff
|
tree
2014-09-01
M
agnus L
u
n
d
borg
When
w
riting TNG include fi
l
e closi
n
g in wallcycle
.
commit
|
commitdiff
|
tree
2014-08-21
M
agnus Lundborg
F
ixed T
N
G memory
a
lignme
n
t
pro
b
lem
and reset pointers
.
commit
|
commitdiff
|
tree
2014-07-05
Mag
n
us Lundborg
Fix bug causin
g
readi
n
g next frame not
to stop
.
commit
|
commitdiff
|
tree
2014-07-05
Magnus Lu
n
dborg
F
i
x tng_num
_
frame_sets_get() wit
h
no frame set
s
.
commit
|
commitdiff
|
tree
2014-06-28
Magnus Lun
d
borg
Updat
e
TN
G
build syste
m
commit
|
commitdiff
|
tree
2014-06-24
Magnus Lun
d
borg
I
m
proved check to decide if to add chain/residue
.
commit
|
commitdiff
|
tree
2014-06-19
Magnus Lundborg
Bu
m
ped the TNG
library to th
e
la
t
est versi
o
n
.
commit
|
commitdiff
|
tree
2014-05-31
Magnus L
u
ndborg
Fix bug writing T
N
G output from du
m
p
.
commit
|
commitdiff
|
tree
2014-05-31
Mag
n
us Lundborg
Bug fix
in the
TNG
libr
a
r
y
to impro
v
e reading
.
commit
|
commitdiff
|
tree
2014-04-24
Magnus Lun
d
bo
r
g
More
e
fficient TNG selection group crea
t
io
n
commit
|
commitdiff
|
tree
2014-04-16
Magnus
L
undborg
Fixed
b
ug
inverting compr
e
ssion precision
.
commit
|
commitdiff
|
tree
2014-03-01
Ma
g
nus
L
u
n
dbor
g
Bumped TNG to latest version
.
commit
|
commitdiff
|
tree
2014-02-13
Magnus L
u
ndborg
On
e
more
b
um
p
of the TNG version
.
commit
|
commitdiff
|
tree
2014-02-13
Magnus Lundborg
Remo
v
ed
option to use OpenMP
with th
e
TNG library
.
commit
|
commitdiff
|
tree
2014-02-12
Magn
u
s Lundborg
Enable TN
G
builds on
W
indows by default
.
commit
|
commitdiff
|
tree
2014-02-12
M
a
gnu
s
L
u
ndborg
Bumped
T
NG to latest
v
e
r
s
i
o
n
.
commit
|
commitdiff
|
tree
2014-02-11
Magnus
L
un
d
borg
Added i
n
formation about ho
w
t
o
cite t
h
e TNG
paper
.
commit
|
commitdiff
|
tree
2014-01-20
Magnus Lundborg
Add TNG writing
a
n
d
r
eadin
g
support
commit
|
commitdiff
|
tree
2013-10-29
Magnus Lundborg
Fixed m
e
mory leak in
gmxdu
m
p
.
commit
|
commitdiff
|
tree
2013-09-02
Magnus Lundborg
Set upper
c
ase of
FFT
W
variable at
t
he
r
igh
t
place
.
commit
|
commitdiff
|
tree
2013-04-29
Mag
n
u
s L
u
ndborg
Fixes "Functi
o
n type U-B n
o
t implement
e
d in ip_pe
r
t
.
"
commit
|
commitdiff
|
tree