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More templating of gmx_nb_free_energy_kernel()
2019-09-10
M
a
gn
u
s Lundborg
More
templating of gmx_nb_free_energ
y
_kernel()
commit
|
commitdiff
|
tree
2019-09-04
Magnus Lundborg
Inline
functi
o
ns
o
f
c
alculations of FE interaction
.
.
.
commit
|
commitdiff
|
tree
2019-08-30
M
a
g
n
u
s Lundborg
C
h
anged so
m
e variable
s
f
r
om SCReal
t
o
re
a
l in FE k
e
rne
l
.
commit
|
commitdiff
|
tree
2019-07-03
M
a
g
n
u
s Lu
n
dbo
r
g
V
e
ctori
z
e
GPU bonded data
.
commit
|
commitdiff
|
tree
2019-06-30
Magn
u
s Lundborg
Clea
n
ing up the GPU
bonded kerne
l
commit
|
commitdiff
|
tree
2019-06-28
Ma
g
nus
Lundborg
Fused GPU bon
d
ed
k
ernels
commit
|
commitdiff
|
tree
2018-12-14
M
agnus Lundb
o
rg
Set HAVE_LMF
I
T
properly
commit
|
commitdiff
|
tree
2018-11-29
Magnus Lundborg
Make pull with
COM fro
m
previous
s
t
e
p wo
r
k with MPI
commit
|
commitdiff
|
tree
2018-10-16
Magn
u
s
Lundborg
Move
gmx_ffparams_t to
forcefiel
d
parameters
commit
|
commitdiff
|
tree
2018-10-15
Ma
g
nus Lundborg
Enable output of ave
r
age pull forc
e
a
n
d
pos
i
tions
.
commit
|
commitdiff
|
tree
2018-10-03
Magn
u
s Lundborg
Allow using COM of previou
s
step as PBC re
f
er
e
nce
commit
|
commitdiff
|
tree
2018-09-26
Magn
u
s
Lun
d
borg
Added pullCheckPbcWithin
G
r
oup() to
c
heck one
g
r
o
up
commit
|
commitdiff
|
tree
2018-09-25
Magnus Lundborg
Add m
a
rgin
a
s input
to pullGro
u
pObeys
P
bcRestrictions
commit
|
commitdiff
|
tree
2018-09-21
Magnus Lundborg
Fixes a bug in pull group size
c
a
lculation
commit
|
commitdiff
|
tree
2018-09-07
Magnus Lundborg
Check q perturbati
o
n wh
e
n
PME on GPU is test
e
d
commit
|
commitdiff
|
tree
2018-06-04
Magnus Lundborg
Write lambdas a
n
d box to TNG at cor
r
ect intervals
commit
|
commitdiff
|
tree
2018-03-29
Magnus L
u
ndborg
Improved check of if only forces are
computed in do_pairs()
commit
|
commitdiff
|
tree
2017-12-05
Ma
g
nus
L
undborg
S
IMD acce
l
er
a
ted Urey-Bradley
commit
|
commitdiff
|
tree
2017-11-18
M
a
g
nu
s
L
u
n
dborg
Added Magnus Lundborg a
s
c
o
ntributor in
t
he manual
.
Added
Magnus Lundborg
as contributor in the manual.
commit
|
commitdiff
|
tree
2017-11-08
Magnus Lundborg
Update
t
o TNG v 1
.
8
.
1
commit
|
commitdiff
|
tree
2017-10-13
Magnus Lund
b
org
Do not inclu
d
e h
e
ader
s
related to Obs
e
rvablesHistory
commit
|
commitdiff
|
tree
2017-10-03
M
a
g
n
u
s
Lundbo
r
g
Wri
t
e atom masses and pa
r
tial charges to
T
NG
commit
|
commitdiff
|
tree
2017-06-11
Mag
n
us Lundborg
Updated T
N
G to v
e
rsion
1
.
8
commit
|
commitdiff
|
tree
2015-12-05
Magnus
L
undbor
g
Write forces and velocities to compressed TN
G
.
commit
|
commitdiff
|
tree
2015-11-30
Ma
g
nus
L
undbo
r
g
F
ixed typos i
n
output
.
commit
|
commitdiff
|
tree
2015-11-25
M
agnus Lu
n
d
b
org
Use loca
l
variables instead of t
h
ose
i
n *ir
.
commit
|
commitdiff
|
tree
2015-06-24
Magnus
L
und
b
org
Updat
e
h
e
ader when appendin
g
to
TNG file
.
commit
|
commitdiff
|
tree
2015-06-12
Ma
g
nus Lundborg
TN
G
ver
s
i
o
n
1
.
7
.
6
commit
|
commitdiff
|
tree
2015-05-16
Magnus Lun
d
borg
TNG version
1
.
7
.
5
commit
|
commitdiff
|
tree
2015-04-21
M
agnus Lu
n
dbo
r
g
TNG version 1
.
7
.
3
commit
|
commitdiff
|
tree
2014-11-24
Magnu
s
Lun
d
borg
When w
r
iting TNG the input must
c
ontain m
o
lecule dat
a
.
commit
|
commitdiff
|
tree
2014-09-02
M
a
g
nus Lundborg
TNG Fix for GMX_DO
U
BL
E
b
u
i
l
ds and where ZLIB is not
.
.
.
commit
|
commitdiff
|
tree
2014-09-02
Magnu
s
Lundbo
r
g
Fix da
t
a block length whe
n
uncompressing TNG
data
.
commit
|
commitdiff
|
tree
2014-09-01
Ma
g
n
us Lundb
o
rg
TNG:
Handl
e
large files on
3
2
b
it syste
m
s
.
commit
|
commitdiff
|
tree
2014-09-01
Magnus
Lundborg
When writing TNG
include file
clo
s
ing in w
a
llcycle
.
commit
|
commitdiff
|
tree
2014-08-21
Mag
n
us
Lund
b
org
F
ixed
T
N
G
m
emory
a
lignment
problem and
reset
pointers
.
commit
|
commitdiff
|
tree
2014-07-05
Ma
g
nus Lu
n
dborg
Fix bug causing
reading next frame not to stop
.
commit
|
commitdiff
|
tree
2014-07-05
Magnus Lundborg
Fix
t
ng_
n
um_frame
_
sets
_
ge
t
()
with
no frame
s
ets
.
commit
|
commitdiff
|
tree
2014-06-28
Magn
u
s Lundbor
g
Update T
N
G build syste
m
commit
|
commitdiff
|
tree
2014-06-24
Mag
n
us Lundborg
I
mpro
v
ed check to
dec
i
de
i
f to add c
h
a
i
n/re
s
idue
.
commit
|
commitdiff
|
tree
2014-06-19
M
a
g
n
us Lundborg
Bumped the TNG
l
i
br
a
ry to the latest
v
ersio
n
.
commit
|
commitdiff
|
tree
2014-05-31
Magnus Lund
b
o
r
g
Fix bug writing TNG
output from du
m
p
.
commit
|
commitdiff
|
tree
2014-05-31
M
agn
u
s
Lundborg
Bug fix in
t
he TNG li
b
r
a
ry
t
o improve read
i
ng
.
commit
|
commitdiff
|
tree
2014-04-24
Magnus Lundborg
More e
f
ficient TNG s
e
lectio
n
group creati
o
n
commit
|
commitdiff
|
tree
2014-04-16
Magn
u
s Lund
b
org
Fixed bug
i
nver
t
i
n
g compressi
o
n p
r
ecision
.
commit
|
commitdiff
|
tree
2014-03-01
Magn
u
s
Lundborg
B
u
mped TNG to la
t
est ve
r
sion
.
commit
|
commitdiff
|
tree
2014-02-13
M
a
gnus Lundborg
O
n
e more bump of the T
N
G
version
.
commit
|
commitdiff
|
tree
2014-02-13
M
a
gnus Lundb
o
rg
Rem
o
ved opt
i
on t
o
use OpenMP wi
t
h the
T
N
G library
.
commit
|
commitdiff
|
tree
2014-02-12
M
agnus Lun
d
b
o
r
g
Enable TNG
builds
o
n
Windows by
default
.
commit
|
commitdiff
|
tree
2014-02-12
Magnus Lundbo
r
g
Bumped TNG to latest
versi
o
n
.
commit
|
commitdiff
|
tree
2014-02-11
Magnus Lundborg
Added
informati
o
n
a
b
ou
t
how to cite t
h
e TNG paper
.
commit
|
commitdiff
|
tree
2014-01-20
Magnus Lu
n
dborg
Add TNG writing and
reading su
p
port
commit
|
commitdiff
|
tree
2013-10-29
Magnus Lundbor
g
Fixed memory lea
k
i
n
gmxdum
p
.
commit
|
commitdiff
|
tree
2013-09-02
Magnus Lu
n
db
o
rg
Set upper ca
s
e
o
f
F
F
TW variable a
t
the right place
.
commit
|
commitdiff
|
tree
2013-04-29
Magnus Lundbor
g
Fixes "Function typ
e
U
-B not im
p
lemented in ip_pert
.
"
commit
|
commitdiff
|
tree