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Fix CPU detection and SIMD on modern Mac/cmake combos
2018-12-14
M
a
gnus
L
undb
o
rg
S
e
t HAVE_LMFIT properly
commit
|
commitdiff
|
tree
2018-11-29
Magnus
Lundborg
Make pul
l
with CO
M
from previous step work with MPI
commit
|
commitdiff
|
tree
2018-10-16
M
a
gnus Lundborg
Mo
v
e gmx_f
f
params_t to forcefie
l
dparameters
commit
|
commitdiff
|
tree
2018-10-15
Magnus Lu
n
dbo
r
g
E
n
able
o
utput
o
f average pull force and pos
i
tio
n
s
.
commit
|
commitdiff
|
tree
2018-10-03
Magnus Lundborg
A
l
low
usin
g
COM of previ
o
us step as
PBC
reference
commit
|
commitdiff
|
tree
2018-09-26
M
agnus
L
u
n
d
b
org
Added pullChec
k
Pbc
W
ithinGroup() t
o
check
one group
commit
|
commitdiff
|
tree
2018-09-25
Magnus Lundborg
Add margin as inpu
t
t
o
pullGroupObeysPbcRestri
c
tions
commit
|
commitdiff
|
tree
2018-09-21
Magnus Lundborg
F
i
xes a
bug in
p
u
ll group size calculatio
n
commit
|
commitdiff
|
tree
2018-09-07
Mag
n
us Lund
b
o
rg
Check q
p
er
t
urbation when PM
E
on GPU
i
s tested
commit
|
commitdiff
|
tree
2018-06-04
M
agnus
L
u
n
d
borg
Writ
e
lambdas an
d
box to
TNG at cor
r
ect intervals
commit
|
commitdiff
|
tree
2018-03-29
Ma
g
nus
Lundborg
Imp
r
oved check of
i
f only for
c
es are co
m
p
uted in do_pairs()
commit
|
commitdiff
|
tree
2017-12-05
Magnus
L
und
b
org
S
IM
D
accele
r
a
t
ed Urey-
B
radley
commit
|
commitdiff
|
tree
2017-11-18
Magnus Lundbor
g
Added Magnus Lun
d
bor
g
as
contributo
r
in the man
u
a
l
.
Added
Magnus Lundborg
as contributor in the manual.
commit
|
commitdiff
|
tree
2017-11-08
Mag
n
u
s L
u
n
d
borg
Update to TNG v 1
.
8
.
1
commit
|
commitdiff
|
tree
2017-10-13
M
agnus
L
undborg
Do not include h
e
a
d
ers
r
e
l
ate
d
to
Obse
r
vablesHistory
commit
|
commitdiff
|
tree
2017-10-03
M
a
gnus Lu
n
dbor
g
Write at
o
m m
a
sses and pa
r
tial c
h
arges to TNG
commit
|
commitdiff
|
tree
2017-06-11
Magnus Lundborg
Up
d
ated TNG to ver
s
i
o
n 1
.
8
commit
|
commitdiff
|
tree
2015-12-05
Magn
u
s
L
undborg
W
rite for
c
e
s
and v
e
locities
t
o com
p
ressed TNG
.
commit
|
commitdiff
|
tree
2015-11-30
M
a
gnus Lundborg
Fi
x
e
d
typos in output
.
commit
|
commitdiff
|
tree
2015-11-25
Magnus Lundborg
U
s
e
l
ocal
v
ariables ins
t
ead o
f
those in *i
r
.
commit
|
commitdiff
|
tree
2015-06-24
M
agnus
L
u
n
dborg
Update hea
d
er when
a
ppending to TNG file
.
commit
|
commitdiff
|
tree
2015-06-12
M
agnus Lun
d
bo
r
g
T
N
G version 1
.
7
.
6
commit
|
commitdiff
|
tree
2015-05-16
Magnus Lundborg
T
N
G ver
s
ion 1
.
7
.
5
commit
|
commitdiff
|
tree
2015-04-21
Magnus Lu
n
dborg
T
NG version 1
.
7
.
3
commit
|
commitdiff
|
tree
2014-11-24
M
agnus Lundb
o
r
g
When wr
i
ting
T
N
G the input must
c
ontain m
o
lecule data
.
commit
|
commitdiff
|
tree
2014-09-02
Magnus Lundborg
TNG Fix
f
or
GMX_DOUBL
E
b
ui
l
ds
a
nd wh
e
r
e
ZLI
B
is
n
ot
.
.
.
commit
|
commitdiff
|
tree
2014-09-02
Magnu
s
L
undborg
Fix data blo
c
k lengt
h
when un
c
ompr
e
ssing
TNG data
.
commit
|
commitdiff
|
tree
2014-09-01
Magn
u
s Lundborg
TNG: H
a
n
d
le large f
i
l
e
s o
n
32 bit
s
ystems
.
commit
|
commitdiff
|
tree
2014-09-01
Mag
n
us Lundborg
Wh
e
n writin
g
TNG
i
nclude file closing in wa
l
lcycle
.
commit
|
commitdiff
|
tree
2014-08-21
Magnus Lun
d
borg
Fi
x
ed
TNG memory alignment problem and re
s
et pointers
.
commit
|
commitdiff
|
tree
2014-07-05
Magnu
s
Lundborg
F
ix bug causing
r
e
ading
next
f
r
ame
n
o
t to
stop
.
commit
|
commitdiff
|
tree
2014-07-05
Magnus Lundborg
Fix tng_num_frame_sets_ge
t
() with
no frame sets
.
commit
|
commitdiff
|
tree
2014-06-28
Magnus Lundbo
r
g
Upd
a
te TNG build system
commit
|
commitdiff
|
tree
2014-06-24
Ma
g
nus
Lundborg
Impro
v
ed check
to decide if to add cha
i
n/residue
.
commit
|
commitdiff
|
tree
2014-06-19
Ma
g
nu
s
Lundb
o
rg
Bumped the TNG li
b
rary to t
h
e latest
versio
n
.
commit
|
commitdiff
|
tree
2014-05-31
Mag
n
us L
u
ndborg
Fix bug writing TNG output from du
m
p
.
commit
|
commitdiff
|
tree
2014-05-31
Magnus L
u
n
dborg
Bug
f
i
x in t
h
e
TNG library to impro
v
e reading
.
commit
|
commitdiff
|
tree
2014-04-24
M
a
g
nus L
u
ndborg
M
ore
ef
f
icient TNG selec
t
i
o
n gro
u
p
cre
a
t
i
on
commit
|
commitdiff
|
tree
2014-04-16
Magnus
L
u
nd
b
o
r
g
Fixed bug inverting compression p
r
ecision
.
commit
|
commitdiff
|
tree
2014-03-01
Magnus Lundborg
Bumped T
N
G
t
o
l
ate
s
t v
e
rsion
.
commit
|
commitdiff
|
tree
2014-02-13
Magnus Lun
d
borg
One more b
u
mp of the TNG
v
ersion
.
commit
|
commitdiff
|
tree
2014-02-13
Magnus Lundbo
r
g
R
emov
e
d o
p
tion to use OpenMP with the TNG library
.
commit
|
commitdiff
|
tree
2014-02-12
Magnus Lundborg
Enable TN
G
builds on Windows by de
f
au
l
t
.
commit
|
commitdiff
|
tree
2014-02-12
Mag
n
us
L
undborg
Bum
p
ed
TN
G
to latest version
.
commit
|
commitdiff
|
tree
2014-02-11
Magn
u
s Lundborg
Added info
r
mation about how to
c
ite the TNG paper
.
commit
|
commitdiff
|
tree
2014-01-20
Magnus Lun
d
bo
r
g
Add TN
G
writing and reading
s
upp
o
rt
commit
|
commitdiff
|
tree
2013-10-29
Ma
g
nus Lundborg
Fixed memor
y
leak in g
m
x
du
m
p
.
commit
|
commitdiff
|
tree
2013-09-02
M
a
g
n
us Lundborg
Set up
p
er ca
s
e of FFTW
v
ariable at the rig
h
t
p
lace
.
commit
|
commitdiff
|
tree
2013-04-29
Magnu
s
Lundborg
Fixe
s
"
Fun
c
tion type U-
B
n
ot imp
l
emented
i
n
ip_pert
.
"
commit
|
commitdiff
|
tree