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More SIMD preparations in the FE calculations
2020-01-29
Magnus Lundborg
Mo
r
e SIMD preparations in the
FE calculations
commit
|
commitdiff
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tree
2020-01-24
M
agnus Lundborg
Rem
o
ved SC RPower 48 from
FEP kernel
commit
|
commitdiff
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tree
2020-01-23
Magnus Lundborg
Minor cos
m
etic
i
mpr
o
v
e
ments in AWH
commit
|
commitdiff
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tree
2019-09-24
M
a
gnus L
u
n
d
b
o
r
g
Add
.
part00
0
1
.
to files from the first run
w
ith -n
o
a
p
p
end
.
commit
|
commitdiff
|
tree
2019-09-11
Magn
u
s Lundbo
r
g
Tidy up the F
E
k
e
rnel
commit
|
commitdiff
|
tree
2019-09-10
Magn
u
s Lundborg
More templat
i
ng of gmx_nb_f
r
ee_
e
nergy_ke
r
nel()
commit
|
commitdiff
|
tree
2019-09-04
M
a
gnus
L
u
ndborg
Inline functions
of ca
l
culat
i
ons of FE interaction
.
.
.
commit
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commitdiff
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tree
2019-08-30
M
agnus
Lun
d
borg
C
h
anged some variables from SCReal
t
o rea
l
in
F
E
ke
r
nel
.
commit
|
commitdiff
|
tree
2019-07-03
Magnus Lundborg
Vectoriz
e
GPU bo
n
d
e
d
data
.
commit
|
commitdiff
|
tree
2019-06-30
M
a
g
n
us Lundborg
Cleaning up th
e
GPU bonded
kern
e
l
commit
|
commitdiff
|
tree
2019-06-28
Magnus Lundb
o
rg
Fused
G
PU
b
ond
e
d kernel
s
commit
|
commitdiff
|
tree
2018-12-14
M
agnus
Lundborg
Set HA
V
E_
L
MFIT properly
commit
|
commitdiff
|
tree
2018-11-29
Magnus Lund
b
org
Make pull with COM from pre
v
i
ous step wo
r
k
wit
h
M
P
I
commit
|
commitdiff
|
tree
2018-10-16
Ma
g
nus Lundbo
r
g
Move gmx_ff
p
arams_t to forcefi
e
ldparameters
commit
|
commitdiff
|
tree
2018-10-15
Magnus Lundborg
Enable output of average pull force and posit
i
ons
.
commit
|
commitdiff
|
tree
2018-10-03
Magnus Lund
b
org
A
l
low
u
sing CO
M
of
p
revious
s
tep as PB
C
r
e
ference
commit
|
commitdiff
|
tree
2018-09-26
M
agnu
s
Lu
n
dborg
A
d
ded pu
l
lChe
c
kPbcWithinGroup
(
) to ch
e
ck one group
commit
|
commitdiff
|
tree
2018-09-25
Ma
g
nus
L
undb
o
rg
Add
m
argin as input to p
u
llGroupObeysPbcRestriction
s
commit
|
commitdiff
|
tree
2018-09-21
Magnus Lundb
o
rg
Fixes
a bug in pull group size
calculation
commit
|
commitdiff
|
tree
2018-09-07
Magnus Lundbo
r
g
Check q pert
u
rbation wh
e
n
PME on
G
PU is tested
commit
|
commitdiff
|
tree
2018-06-04
Magnus
Lu
n
dborg
Write lamb
d
as and box to
TNG at correct int
e
rvals
commit
|
commitdiff
|
tree
2018-03-29
Magnu
s
Lundborg
Improved
c
heck of if only forces
are co
m
put
e
d
i
n
d
o_pairs()
commit
|
commitdiff
|
tree
2017-12-05
M
agnus Lundbor
g
SIMD accelerated Urey-Bradley
commit
|
commitdiff
|
tree
2017-11-18
Magnus Lundborg
Add
e
d Magnus Lundbor
g
as c
o
n
tribu
t
or in
t
he ma
n
ual
.
Added
Magnus Lundborg
as contributor in the manual.
commit
|
commitdiff
|
tree
2017-11-08
M
agnus Lundborg
Update to TNG v 1
.
8
.
1
commit
|
commitdiff
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tree
2017-10-13
Magnus Lundbor
g
Do
n
ot
i
n
clude
h
eade
r
s r
e
lat
e
d to
O
bservables
H
i
s
tor
y
commit
|
commitdiff
|
tree
2017-10-03
M
agnus
Lu
n
dborg
Writ
e
atom masses and p
a
rtial charges to T
N
G
commit
|
commitdiff
|
tree
2017-06-11
Magnus Lundborg
Up
d
ated
T
NG to v
e
rsi
o
n 1
.
8
commit
|
commitdiff
|
tree
2015-12-05
Magnus Lundborg
Writ
e
f
orces
a
n
d velocities
t
o compres
s
ed TNG
.
commit
|
commitdiff
|
tree
2015-11-30
Magnus Lun
d
borg
Fixed t
y
pos in outp
u
t
.
commit
|
commitdiff
|
tree
2015-11-25
Magnus Lu
n
dbo
r
g
U
se local variables
ins
t
e
a
d
of those in *ir
.
commit
|
commitdiff
|
tree
2015-06-24
Magnus L
u
ndborg
Updat
e
header
when
a
ppending to TN
G
file
.
commit
|
commitdiff
|
tree
2015-06-12
Mag
n
u
s
Lundborg
TNG versio
n
1
.
7
.
6
commit
|
commitdiff
|
tree
2015-05-16
Magnus L
u
ndbor
g
T
NG
v
ersi
o
n 1
.
7
.
5
commit
|
commitdiff
|
tree
2015-04-21
Magn
u
s Lu
n
dborg
TNG ver
s
ion 1
.
7
.
3
commit
|
commitdiff
|
tree
2014-11-24
Magnu
s
L
undborg
W
hen writing TNG the input must con
t
ain mo
l
ecule data
.
commit
|
commitdiff
|
tree
2014-09-02
Magnus Lu
n
d
borg
TNG Fix f
o
r GM
X
_DOU
B
L
E
builds and wher
e
ZLIB i
s
not
.
.
.
commit
|
commitdiff
|
tree
2014-09-02
Magnus Lundborg
Fix d
a
ta bl
o
c
k
l
e
ngth when u
n
compr
e
s
s
ing TNG dat
a
.
commit
|
commitdiff
|
tree
2014-09-01
Magnus Lun
d
bo
r
g
TN
G
: Handle
large
f
il
e
s on 32
b
it systems
.
commit
|
commitdiff
|
tree
2014-09-01
Magnus Lundborg
When wri
t
ing TNG inc
l
ude file closing in wallcycl
e
.
commit
|
commitdiff
|
tree
2014-08-21
M
a
g
n
us
L
undborg
Fixed TNG memory al
i
gnment problem and
r
eset pointers
.
commit
|
commitdiff
|
tree
2014-07-05
M
a
gnus Lundborg
Fix bug ca
u
s
i
ng rea
d
ing
n
ext
f
rame
not
to stop
.
commit
|
commitdiff
|
tree
2014-07-05
M
a
gnus Lu
n
dborg
Fi
x
tng_num_fr
a
me_sets_get() wi
t
h no frame sets
.
commit
|
commitdiff
|
tree
2014-06-28
Magnus
Lundborg
Upd
a
te TN
G
build sy
s
tem
commit
|
commitdiff
|
tree
2014-06-24
Magn
u
s Lundborg
Improved chec
k
to dec
i
d
e
if to add chain/
r
esidue
.
commit
|
commitdiff
|
tree
2014-06-19
M
agnus
L
undborg
B
umped the TNG
l
ibrary to
t
he latest version
.
commit
|
commitdiff
|
tree
2014-05-31
Magnus Lundborg
F
ix
b
ug writi
n
g T
N
G
output from dump
.
commit
|
commitdiff
|
tree
2014-05-31
Magnu
s
Lundborg
Bug fix in the TNG lib
r
ary t
o
impro
v
e read
i
ng
.
commit
|
commitdiff
|
tree
2014-04-24
Magnus
L
und
b
org
More effici
e
nt T
N
G
selection group creation
commit
|
commitdiff
|
tree
2014-04-16
Magnus Lundborg
Fixed bug inverting comp
r
ession precisio
n
.
commit
|
commitdiff
|
tree
2014-03-01
Ma
g
n
us Lundborg
B
u
mped TN
G
to lat
e
st version
.
commit
|
commitdiff
|
tree
2014-02-13
Magnus Lu
n
db
o
rg
One more bump
of
the
T
NG versi
o
n
.
commit
|
commitdiff
|
tree
2014-02-13
Ma
g
nus Lundb
o
rg
Remov
e
d o
p
ti
o
n to use OpenMP wit
h
th
e
T
N
G library
.
commit
|
commitdiff
|
tree
2014-02-12
Magnu
s
Lundborg
Enable TNG builds on Wind
o
ws by default
.
commit
|
commitdiff
|
tree
2014-02-12
Magnus Lundbo
r
g
Bump
e
d TNG to latest
ver
s
i
o
n
.
commit
|
commitdiff
|
tree
2014-02-11
Magnus Lun
d
borg
Added in
f
o
rmation abou
t
how to cite the TNG paper
.
commit
|
commitdiff
|
tree
2014-01-20
Magnus
L
undborg
Add TNG
writing and reading support
commit
|
commitdiff
|
tree
2013-10-29
Magnus Lundborg
Fixed memor
y
leak
i
n
gmxdump
.
commit
|
commitdiff
|
tree
2013-09-02
Magnus L
u
ndborg
S
e
t upp
e
r ca
s
e of FFTW variable at the right place
.
commit
|
commitdiff
|
tree
2013-04-29
Mag
n
us Lundborg
Fix
e
s "Function ty
p
e U
-
B
not implemented in ip_pert
.
"
commit
|
commitdiff
|
tree