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Merge branch release-2019
2019-07-03
M
a
gnus Lundborg
Vec
t
oriz
e
GPU bonded data
.
commit
|
commitdiff
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tree
2019-06-30
Magnus Lundborg
Clea
n
ing
u
p the
G
PU bon
d
ed
ke
r
nel
commit
|
commitdiff
|
tree
2019-06-28
Mag
n
us Lundborg
Fu
s
ed GPU bonded k
e
rnels
commit
|
commitdiff
|
tree
2018-12-14
Magnus Lund
b
org
S
et
HAVE_LMFIT properl
y
commit
|
commitdiff
|
tree
2018-11-29
Magnus Lundborg
Make pull with COM fro
m
previous step work wi
t
h MPI
commit
|
commitdiff
|
tree
2018-10-16
Magnus Lundbo
r
g
Move gmx_f
f
param
s
_t to forcefieldparameters
commit
|
commitdiff
|
tree
2018-10-15
Magnus Lund
b
org
E
nab
l
e
o
ut
p
ut of average pull force and p
o
sitions
.
commit
|
commitdiff
|
tree
2018-10-03
Magnus Lundborg
A
l
low usi
n
g
C
O
M o
f
pre
v
ious step as PBC referenc
e
commit
|
commitdiff
|
tree
2018-09-26
Magnu
s
L
u
ndborg
Added pullCheck
P
bcWit
h
inGrou
p
() to check on
e
group
commit
|
commitdiff
|
tree
2018-09-25
Magnus Lu
n
d
b
o
rg
Add margin as
i
nput
to
p
ullGrou
p
ObeysP
b
cRestri
c
tions
commit
|
commitdiff
|
tree
2018-09-21
M
agn
u
s Lundborg
Fixes a bug in pull g
r
oup size calculat
i
on
commit
|
commitdiff
|
tree
2018-09-07
Magnu
s
Lund
b
org
C
hec
k
q
perturbat
i
on w
h
en PME
o
n GPU is tested
commit
|
commitdiff
|
tree
2018-06-04
Magnus Lundborg
Write la
m
bd
a
s and box to
T
N
G
a
t correct intervals
commit
|
commitdiff
|
tree
2018-03-29
Magnus Lundbo
r
g
Im
p
rove
d
che
c
k of if only force
s
are computed in do_pair
s
()
commit
|
commitdiff
|
tree
2017-12-05
Magnus
L
undborg
SIMD accelerated Urey-Bradley
commit
|
commitdiff
|
tree
2017-11-18
Mag
n
us Lundborg
Added Ma
g
n
us Lundborg as c
o
ntribu
t
or in the manual
.
Added
Magnus Lundborg
as contributor in the manual.
commit
|
commitdiff
|
tree
2017-11-08
Magnus
L
undborg
Update to TNG v 1
.
8
.
1
commit
|
commitdiff
|
tree
2017-10-13
Ma
g
n
u
s Lundborg
Do not include
heade
r
s related to Obser
v
abl
e
s
History
commit
|
commitdiff
|
tree
2017-10-03
Magnus L
u
nd
b
org
W
rite atom
masses and partial charges to TNG
commit
|
commitdiff
|
tree
2017-06-11
Magnus Lundborg
Up
d
ated TN
G
to ve
r
si
o
n 1
.
8
commit
|
commitdiff
|
tree
2015-12-05
Magnus
Lundborg
Wri
t
e forces and velo
c
ities
t
o
c
o
mpressed TNG
.
commit
|
commitdiff
|
tree
2015-11-30
Magnus Lundborg
Fixed typos in o
u
t
p
ut
.
commit
|
commitdiff
|
tree
2015-11-25
Magnus Lundborg
Use lo
c
al variables in
s
tead of those i
n
*ir
.
commit
|
commitdiff
|
tree
2015-06-24
M
agnu
s
Lundborg
U
p
date
hea
d
er when
a
ppe
n
di
n
g to TNG
f
ile
.
commit
|
commitdiff
|
tree
2015-06-12
Magnu
s
Lundborg
TNG
v
ersion
1
.
7
.
6
commit
|
commitdiff
|
tree
2015-05-16
Ma
g
nu
s
L
u
nd
b
org
TNG ver
s
ion
1
.
7
.
5
commit
|
commitdiff
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tree
2015-04-21
Magnus Lundborg
TNG version 1
.
7
.
3
commit
|
commitdiff
|
tree
2014-11-24
Mag
n
us Lundbo
r
g
W
hen writing TNG the input must
contain
molecul
e
d
a
ta
.
commit
|
commitdiff
|
tree
2014-09-02
Mag
n
us Lundborg
TNG Fix for G
M
X_DOUBLE b
u
ilds
a
nd wher
e
ZLIB is
n
ot
.
.
.
commit
|
commitdiff
|
tree
2014-09-02
M
ag
n
us Lu
n
dborg
Fix data bl
o
ck length when uncompress
i
ng TNG data
.
commit
|
commitdiff
|
tree
2014-09-01
Magnus Lu
n
dbor
g
TNG: Handle
large files on
3
2 bit systems
.
commit
|
commitdiff
|
tree
2014-09-01
Magnus Lundborg
When writing
T
N
G incl
u
de file closing in wa
l
lcycle
.
commit
|
commitdiff
|
tree
2014-08-21
M
a
gn
u
s
Lundborg
Fixed
T
NG
memory alignment pr
o
blem a
n
d
reset poi
n
ters
.
commit
|
commitdiff
|
tree
2014-07-05
Magnus Lundborg
F
ix bug c
a
using read
i
n
g
next f
r
a
m
e no
t
t
o
stop
.
commit
|
commitdiff
|
tree
2014-07-05
Magnus Lund
b
o
rg
Fix tng
_
n
u
m_frame_sets_ge
t
(
)
wit
h
no
f
rame se
t
s
.
commit
|
commitdiff
|
tree
2014-06-28
Magnus Lundborg
Update TNG build system
commit
|
commitdiff
|
tree
2014-06-24
Magnu
s
L
u
nd
b
or
g
Improved ch
e
ck to
d
ec
i
de if to
add
c
h
ain
/
r
esidue
.
commit
|
commitdiff
|
tree
2014-06-19
Magnus
L
un
d
borg
Bu
m
ped
the
TNG library to the late
s
t version
.
commit
|
commitdiff
|
tree
2014-05-31
M
a
gnus L
u
ndborg
Fix bu
g
wr
i
ting
T
N
G output
from dump
.
commit
|
commitdiff
|
tree
2014-05-31
Ma
g
nu
s
Lundborg
B
u
g
fix in the TNG libra
r
y
to i
m
p
r
ove re
a
d
ing
.
commit
|
commitdiff
|
tree
2014-04-24
Magnus Lundbo
r
g
More
e
ffici
e
n
t
TNG selection gro
u
p cr
e
ation
commit
|
commitdiff
|
tree
2014-04-16
Magnus Lundbor
g
Fixed
b
u
g i
n
ver
t
i
n
g
c
ompression
p
r
ecision
.
commit
|
commitdiff
|
tree
2014-03-01
Magnus L
u
ndborg
Bu
m
ped TNG to la
t
est
v
er
s
ion
.
commit
|
commitdiff
|
tree
2014-02-13
Magnus Lun
d
borg
O
n
e more b
u
mp of the TN
G
version
.
commit
|
commitdiff
|
tree
2014-02-13
Magnus Lundborg
Removed o
p
ti
o
n
t
o
u
se OpenMP with t
h
e TNG library
.
commit
|
commitdiff
|
tree
2014-02-12
Magnus
L
undborg
E
n
able TNG builds on Windows by default
.
commit
|
commitdiff
|
tree
2014-02-12
Magn
u
s L
u
ndborg
Bumpe
d
T
N
G to latest versi
o
n
.
commit
|
commitdiff
|
tree
2014-02-11
Magn
u
s Lundborg
Added info
r
mat
i
o
n
abou
t
how to cite the TN
G
paper
.
commit
|
commitdiff
|
tree
2014-01-20
Magnus Lundborg
Add T
N
G writing
a
nd reading su
p
port
commit
|
commitdiff
|
tree
2013-10-29
Magnus Lu
n
dborg
Fixed
me
m
o
r
y leak in gm
x
dump
.
commit
|
commitdiff
|
tree
2013-09-02
Magnu
s
Lundborg
Se
t
upper c
a
se of
F
FTW vari
a
ble
at the right
plac
e
.
commit
|
commitdiff
|
tree
2013-04-29
Magnus Lu
n
dborg
Fixes "Function type U-B not implem
e
nted in ip_pert
.
"
commit
|
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|
tree