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Make Cygwin build work
2020-03-04
Ma
g
nus Lundborg
Separate AWH
param
e
ter
reading and checking
commit
|
commitdiff
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tree
2020-03-03
Magnus L
u
ndborg
Store dHdL for all neighb
o
r
l
ambdas
commit
|
commitdiff
|
tree
2020-02-25
Ma
g
nus Lundborg
Fix
o
ut of sync c
h
eckpoint
f
iles in simulations s
h
ar
i
n
g
.
.
.
commit
|
commitdiff
|
tree
2020-01-29
Magnus Lundborg
More SIMD p
r
eparations i
n
the FE calc
u
lations
commit
|
commitdiff
|
tree
2020-01-24
Magnus
L
u
ndborg
Removed S
C
RPower
48 from FEP ke
r
nel
commit
|
commitdiff
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tree
2020-01-23
Magnus Lundborg
Minor
c
osmetic imp
r
o
vements in
A
WH
commit
|
commitdiff
|
tree
2019-09-24
Magn
u
s Lundborg
A
dd
.
p
art0001
.
t
o
files from
t
he fir
s
t run
w
i
th -noappend
.
commit
|
commitdiff
|
tree
2019-09-11
Magnus Lundbor
g
T
idy
u
p
t
he FE
k
ernel
commit
|
commitdiff
|
tree
2019-09-10
Mag
n
u
s Lundborg
More templating
of
gmx_nb_free
_
energy_ker
n
el()
commit
|
commitdiff
|
tree
2019-09-04
Magnus Lundb
o
rg
Inline
funct
i
ons
o
f c
a
lcu
l
ations of
F
E interactio
n
.
.
.
commit
|
commitdiff
|
tree
2019-08-30
Magnus Lu
n
d
b
o
r
g
Changed som
e
v
ariables f
r
om SCReal to real
in FE kernel
.
commit
|
commitdiff
|
tree
2019-07-03
Mag
n
us Lundborg
Vecto
r
ize
G
PU bonded da
t
a
.
commit
|
commitdiff
|
tree
2019-06-30
Magnus Lundborg
Cleaning up the GPU bonded ker
n
e
l
commit
|
commitdiff
|
tree
2019-06-28
Magnus Lundborg
Fused GPU b
o
nded kernels
commit
|
commitdiff
|
tree
2018-12-14
Magn
u
s Lundborg
Set HAVE
_
LMFIT properly
commit
|
commitdiff
|
tree
2018-11-29
Mag
n
u
s Lundborg
Make pull with COM from previou
s
step wo
r
k
with MPI
commit
|
commitdiff
|
tree
2018-10-16
Magnus
L
undborg
Move gmx_ffparams_t to
f
o
rcefieldparameters
commit
|
commitdiff
|
tree
2018-10-15
Magnus Lu
n
dborg
En
a
b
le output of a
v
erage
p
u
ll force a
n
d positio
n
s
.
commit
|
commitdiff
|
tree
2018-10-03
Mag
n
us Lundb
o
rg
Allow using COM of previou
s
step as PBC refer
e
nce
commit
|
commitdiff
|
tree
2018-09-26
Magnus Lundbor
g
Adde
d
pullCheckP
b
c
W
ithinGr
o
up() to ch
e
ck
one
g
r
oup
commit
|
commitdiff
|
tree
2018-09-25
Magn
u
s Lundborg
Add margin as
input
t
o
p
ullGroupO
b
e
ys
P
bcRestrictio
n
s
commit
|
commitdiff
|
tree
2018-09-21
Mag
n
us Lundborg
Fixes
a bug in p
u
ll gro
u
p
s
ize calcula
t
i
o
n
commit
|
commitdiff
|
tree
2018-09-07
Magnus Lundbor
g
Che
c
k q pert
u
rba
t
ion when PM
E
on
G
PU is t
e
sted
commit
|
commitdiff
|
tree
2018-06-04
Mag
n
us Lundb
o
rg
Write lam
b
das
a
nd box
to TNG
a
t correct interva
l
s
commit
|
commitdiff
|
tree
2018-03-29
Magnus Lundborg
Improved check of if only force
s
are
c
o
mputed in
d
o
_pairs()
commit
|
commitdiff
|
tree
2017-12-05
Magnus Lu
n
dborg
SIMD
a
c
c
elerated Urey-Bradley
commit
|
commitdiff
|
tree
2017-11-18
Ma
g
n
u
s Lundb
o
rg
Added
Magnus Lundb
o
r
g as c
o
n
t
r
i
butor in t
h
e manual
.
Added
Magnus Lundborg
as contributor in the manual.
commit
|
commitdiff
|
tree
2017-11-08
Magnu
s
Lund
b
org
Update to
T
NG
v
1
.
8
.
1
commit
|
commitdiff
|
tree
2017-10-13
Magnus Lundb
o
rg
Do not inc
l
u
de headers related
t
o
ObservablesHistory
commit
|
commitdiff
|
tree
2017-10-03
M
a
gn
u
s Lun
d
borg
Write atom masses and partial
c
harges to T
N
G
commit
|
commitdiff
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tree
2017-06-11
M
a
gnus Lundborg
Upda
t
ed TNG to version
1
.
8
commit
|
commitdiff
|
tree
2015-12-05
Magnus
L
undborg
Write fo
r
ces and velocities t
o
c
o
mpres
s
ed TNG
.
commit
|
commitdiff
|
tree
2015-11-30
Magnus Lundb
o
rg
Fixed typos
i
n output
.
commit
|
commitdiff
|
tree
2015-11-25
Magnus Lundb
o
rg
Use local variables
i
n
s
tea
d
of
t
hose in *i
r
.
commit
|
commitdiff
|
tree
2015-06-24
Magnus Lundb
o
rg
Upda
t
e hea
d
er when
a
ppe
n
din
g
to TNG file
.
commit
|
commitdiff
|
tree
2015-06-12
Magnus Lundborg
TNG versio
n
1
.
7
.
6
commit
|
commitdiff
|
tree
2015-05-16
Mag
n
us Lundborg
TNG
version 1
.
7
.
5
commit
|
commitdiff
|
tree
2015-04-21
Mag
n
us L
u
ndborg
T
NG vers
i
on 1
.
7
.
3
commit
|
commitdiff
|
tree
2014-11-24
Magn
u
s Lundborg
When writing TNG t
h
e inpu
t
must contain mole
c
ule data
.
commit
|
commitdiff
|
tree
2014-09-02
M
a
gnus
L
undborg
TNG Fix for GMX_DOUB
L
E builds an
d
whe
r
e ZLIB
i
s no
t
.
.
.
commit
|
commitdiff
|
tree
2014-09-02
M
a
gnus Lundb
o
r
g
Fix
data
block leng
t
h when uncompressing TNG dat
a
.
commit
|
commitdiff
|
tree
2014-09-01
Magnus
L
undborg
TNG: Ha
n
dle large files on 32 b
i
t systems
.
commit
|
commitdiff
|
tree
2014-09-01
Magnus Lundborg
When wr
i
t
ing
T
NG include file c
l
o
s
i
n
g in
wallcycle
.
commit
|
commitdiff
|
tree
2014-08-21
Magnus Lundborg
Fi
x
ed TNG memo
r
y alignme
n
t problem and reset pointers
.
commit
|
commitdiff
|
tree
2014-07-05
M
a
g
n
us Lund
b
org
Fix bug caus
i
ng reading next
frame
not to stop
.
commit
|
commitdiff
|
tree
2014-07-05
Magnus Lundborg
Fix tng_num_frame_set
s
_get()
w
ith no frame sets
.
commit
|
commitdiff
|
tree
2014-06-28
Magnus Lundborg
Update TNG build system
commit
|
commitdiff
|
tree
2014-06-24
M
a
gnus Lundborg
I
mproved check
to decide if
t
o add chain/residue
.
commit
|
commitdiff
|
tree
2014-06-19
M
a
g
nus Lundborg
Bumped t
h
e T
N
G li
b
rary to the
latest
version
.
commit
|
commitdiff
|
tree
2014-05-31
Magnus
L
undborg
F
i
x
b
ug
wr
i
ting
T
NG
o
utput from
d
ump
.
commit
|
commitdiff
|
tree
2014-05-31
Magnus Lundborg
B
u
g fix in the
TNG l
i
bra
r
y to i
m
p
r
ove
r
ead
i
ng
.
commit
|
commitdiff
|
tree
2014-04-24
Magnus L
u
n
dborg
M
o
re efficie
n
t TNG sele
c
tion group creation
commit
|
commitdiff
|
tree
2014-04-16
M
agnus Lund
b
org
F
ixed bug inverti
n
g compression
pre
c
ision
.
commit
|
commitdiff
|
tree
2014-03-01
Ma
g
nus
L
undborg
Bumped TNG
to la
t
est versi
o
n
.
commit
|
commitdiff
|
tree
2014-02-13
Magnus Lundborg
One m
o
r
e
bump of t
h
e TNG versio
n
.
commit
|
commitdiff
|
tree
2014-02-13
Magnus
Lundborg
Remo
v
ed option to use
O
penMP wi
t
h the TNG library
.
commit
|
commitdiff
|
tree
2014-02-12
Magnus
L
undborg
En
a
b
l
e TNG bui
l
ds on Windows by
default
.
commit
|
commitdiff
|
tree
2014-02-12
Magnus Lun
d
borg
B
u
mped TNG to lat
e
s
t version
.
commit
|
commitdiff
|
tree
2014-02-11
Magnus Lundborg
A
d
ded information about how to
c
i
t
e
the T
N
G p
a
per
.
commit
|
commitdiff
|
tree
2014-01-20
Magn
u
s Lundborg
A
d
d TNG writing and rea
d
ing support
commit
|
commitdiff
|
tree
2013-10-29
Magnus Lundbor
g
Fixe
d
m
emory leak in
g
m
xdump
.
commit
|
commitdiff
|
tree
2013-09-02
Magnus L
u
ndbo
r
g
Set upp
e
r case of
F
FTW variable at the
r
i
g
ht place
.
commit
|
commitdiff
|
tree
2013-04-29
Mag
n
us Lundbo
r
g
Fixes "Funct
i
o
n
type U-
B
not implemented i
n
ip
_
pert
.
"
commit
|
commitdiff
|
tree