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Separate AWH parameter reading and checking
2020-03-04
Mag
n
u
s
Lun
d
borg
Separ
a
t
e
AW
H
parameter
r
eading a
n
d checki
n
g
commit
|
commitdiff
|
tree
2020-03-03
Magnus Lundbo
r
g
Store
d
H
dL for
all neighbor lambdas
commit
|
commitdiff
|
tree
2020-02-25
Magnus Lundborg
Fix out of sync checkpoint
files in sim
u
lations sharing
.
.
.
commit
|
commitdiff
|
tree
2020-01-29
Ma
g
nus Lun
d
borg
Mor
e
SI
M
D preparatio
n
s in t
h
e FE calc
u
la
t
i
o
ns
commit
|
commitdiff
|
tree
2020-01-24
Magnus Lundborg
Rem
o
ved SC R
P
ower
4
8 f
r
om F
E
P
k
e
r
n
el
commit
|
commitdiff
|
tree
2020-01-23
Magnus Lundborg
Minor cosmetic i
m
pro
v
eme
n
ts i
n
AWH
commit
|
commitdiff
|
tree
2019-09-24
Magnus
L
undborg
Add
.
p
a
rt0001
.
to files
from the f
i
rs
t
run wit
h
-noappen
d
.
commit
|
commitdiff
|
tree
2019-09-11
M
a
g
n
u
s Lundborg
Tidy up
the FE k
e
rnel
commit
|
commitdiff
|
tree
2019-09-10
Magnus Lundborg
More templati
n
g of gmx
_
nb_
f
ree_energy_kernel
(
)
commit
|
commitdiff
|
tree
2019-09-04
Magnus Lu
n
dborg
I
n
line functi
o
n
s
of c
a
lculations of FE in
t
erac
t
ion
.
.
.
commit
|
commitdiff
|
tree
2019-08-30
Magnus Lundb
o
rg
C
h
a
n
ged some variab
l
es from SCReal to real in FE kernel
.
commit
|
commitdiff
|
tree
2019-07-03
Magnus Lundborg
Vectorize GPU bonde
d
da
t
a
.
commit
|
commitdiff
|
tree
2019-06-30
M
agnus Lundborg
C
leaning up the GPU bonded
ker
n
el
commit
|
commitdiff
|
tree
2019-06-28
Magnus Lundborg
Fus
e
d GPU bonded kern
e
l
s
commit
|
commitdiff
|
tree
2018-12-14
Ma
g
nus Lund
b
org
Set HAVE_LM
F
I
T
properly
commit
|
commitdiff
|
tree
2018-11-29
Magn
u
s L
u
n
d
borg
Make
p
ull with COM from p
r
evi
o
us
s
tep wor
k
with MPI
commit
|
commitdiff
|
tree
2018-10-16
Magnus Lundb
o
r
g
Move
gmx
_
f
f
params_t to forcefieldparameters
commit
|
commitdiff
|
tree
2018-10-15
Magnus Lund
b
or
g
Enable
output
o
f average pull force and positions
.
commit
|
commitdiff
|
tree
2018-10-03
Magnus Lundborg
Allow usin
g
COM
o
f
p
revio
u
s
step as PBC reference
commit
|
commitdiff
|
tree
2018-09-26
Magnus
Lund
b
org
A
d
ded
pullCheckPbcWithinGroup() to check one grou
p
commit
|
commitdiff
|
tree
2018-09-25
Magnu
s
Lundbor
g
Add margin as input to pullG
r
oupO
b
e
y
s
PbcRest
r
ic
t
ions
commit
|
commitdiff
|
tree
2018-09-21
Magnus
L
undborg
Fixes
a
bug in p
u
ll grou
p
s
i
ze calcu
l
ation
commit
|
commitdiff
|
tree
2018-09-07
M
agnus
Lundb
o
rg
Ch
e
ck q per
t
u
rbation w
h
en
P
M
E
on GPU is tested
commit
|
commitdiff
|
tree
2018-06-04
Mag
n
us Lundborg
Writ
e
lamb
d
as
and box to TNG at
correct inter
v
als
commit
|
commitdiff
|
tree
2018-03-29
Magnus L
u
n
dborg
I
m
proved
check of if o
n
ly
f
o
r
ces are computed in
do_pairs()
commit
|
commitdiff
|
tree
2017-12-05
Magnus
L
undborg
SIMD a
c
c
el
e
rated Ure
y
-Brad
l
ey
commit
|
commitdiff
|
tree
2017-11-18
Magn
u
s Lundborg
Added Magnus L
u
ndborg as co
n
tr
i
butor
i
n t
h
e manu
a
l
.
Added
Magnus Lundborg
as contributor in the manual.
commit
|
commitdiff
|
tree
2017-11-08
M
agnus
Lundb
o
r
g
Update to T
N
G
v
1
.
8
.
1
commit
|
commitdiff
|
tree
2017-10-13
Magnus Lund
b
o
rg
Do not i
n
c
l
ude headers
related to Observable
s
Hi
s
tory
commit
|
commitdiff
|
tree
2017-10-03
M
a
gnus L
u
nd
b
or
g
W
r
ite atom masses a
n
d pa
r
tial charges to
T
N
G
commit
|
commitdiff
|
tree
2017-06-11
M
agnu
s
Lundborg
Updated TN
G
to version
1
.
8
commit
|
commitdiff
|
tree
2015-12-05
Magnus Lundborg
W
r
ite fo
r
ces and v
e
locitie
s
to compr
e
s
s
ed
T
N
G
.
commit
|
commitdiff
|
tree
2015-11-30
Magnus Lu
n
dborg
F
i
x
ed
t
ypos i
n
output
.
commit
|
commitdiff
|
tree
2015-11-25
M
agnus Lundborg
Use local variables i
n
stead of those in *
i
r
.
commit
|
commitdiff
|
tree
2015-06-24
Mag
n
us Lund
b
org
Up
d
ate hea
d
er
w
hen app
e
nd
i
n
g
to TNG file
.
commit
|
commitdiff
|
tree
2015-06-12
Magnus Lundborg
TNG version 1
.
7
.
6
commit
|
commitdiff
|
tree
2015-05-16
Ma
g
nus Lun
d
borg
TNG v
e
rsi
o
n 1
.
7
.
5
commit
|
commitdiff
|
tree
2015-04-21
Magnus Lundbo
r
g
T
NG version 1
.
7
.
3
commit
|
commitdiff
|
tree
2014-11-24
Magnus Lu
n
dbor
g
When writing TNG
the in
p
ut must contain molecule data
.
commit
|
commitdiff
|
tree
2014-09-02
Magn
u
s
Lundborg
T
NG Fix for
G
MX_D
O
U
BLE b
u
ilds
a
n
d where
ZLIB
i
s
not
.
.
.
commit
|
commitdiff
|
tree
2014-09-02
Magnus
Lundborg
Fix data block length when uncompressin
g
T
N
G dat
a
.
commit
|
commitdiff
|
tree
2014-09-01
Magn
u
s Lundborg
TNG: Han
d
l
e
l
a
rge fil
e
s
o
n 32
bit sy
s
tems
.
commit
|
commitdiff
|
tree
2014-09-01
Magnus Lundborg
When w
r
iting TNG incl
u
de file
c
los
i
ng in wallcycle
.
commit
|
commitdiff
|
tree
2014-08-21
Magnus Lundborg
Fixed TNG memory
a
lignm
e
nt pro
b
l
em and reset pointers
.
commit
|
commitdiff
|
tree
2014-07-05
Magnus Lund
b
org
Fix
bug causing rea
d
in
g
next fr
a
me not to
s
top
.
commit
|
commitdiff
|
tree
2014-07-05
Ma
g
nus Lu
n
d
borg
Fix tn
g
_num
_
frame_sets_get
(
) with
no frame sets
.
commit
|
commitdiff
|
tree
2014-06-28
M
a
gn
u
s
L
undborg
Update TNG build system
commit
|
commitdiff
|
tree
2014-06-24
Ma
g
nus Lundborg
Impro
v
ed check to decide if to add chain/residue
.
commit
|
commitdiff
|
tree
2014-06-19
Ma
g
nus L
u
ndborg
Bumpe
d
the TNG
l
i
bra
r
y to the
l
atest version
.
commit
|
commitdiff
|
tree
2014-05-31
Magnu
s
Lundbo
r
g
Fix
b
u
g
writing TNG
o
utput f
r
om dump
.
commit
|
commitdiff
|
tree
2014-05-31
Mag
n
us Lundb
o
rg
Bug fix in the TNG
l
ibr
a
r
y to imp
r
ove rea
d
i
n
g
.
commit
|
commitdiff
|
tree
2014-04-24
Magnus Lundborg
More e
f
ficient TNG selec
t
ion group
creation
commit
|
commitdiff
|
tree
2014-04-16
Magn
u
s Lund
b
org
Fixed bug i
n
v
e
r
t
ing
compress
i
on precis
i
on
.
commit
|
commitdiff
|
tree
2014-03-01
Magnus Lundborg
Bumped
T
NG
t
o latest v
e
rsio
n
.
commit
|
commitdiff
|
tree
2014-02-13
Magnus Lundborg
O
n
e more bump of
t
he TNG version
.
commit
|
commitdiff
|
tree
2014-02-13
Magnus Lundborg
Removed optio
n
to use OpenM
P
with the T
N
G library
.
commit
|
commitdiff
|
tree
2014-02-12
Magnus Lundborg
Enable TNG
builds on Windows by default
.
commit
|
commitdiff
|
tree
2014-02-12
M
a
gnus Lundborg
Bumped TNG
to latest v
e
rsion
.
commit
|
commitdiff
|
tree
2014-02-11
M
a
gnus Lundborg
Added
i
nformation abo
u
t
how to c
i
te th
e
TNG paper
.
commit
|
commitdiff
|
tree
2014-01-20
M
agnus L
u
nd
b
org
Add TNG wri
t
ing and reading s
u
p
p
ort
commit
|
commitdiff
|
tree
2013-10-29
Ma
g
nus Lundborg
Fixed memory l
e
ak in gmxdump
.
commit
|
commitdiff
|
tree
2013-09-02
Magnus L
u
ndborg
Set upper
cas
e
of FFT
W
variable at the
r
ig
h
t place
.
commit
|
commitdiff
|
tree
2013-04-29
Mag
n
us
L
un
d
borg
Fixes "
F
unct
i
on t
y
pe U-B not implemented in ip_per
t
.
"
commit
|
commitdiff
|
tree