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Fix SYCL compilation
2020-09-21
M
a
gnus Lundborg
A
W
H
avoid constr
u
cto
r
s only di
f
feri
n
g in parameter
.
.
.
commit
|
commitdiff
|
tree
2020-09-03
Magnus
Lund
b
org
Print lambda state
to log file if us
i
ng AWH
f
or FEP
.
commit
|
commitdiff
|
tree
2020-08-25
Magnus
L
undborg
Avoi
d
log(0) if prob
a
bility
is too low
commit
|
commitdiff
|
tree
2020-08-20
Magnus Lun
d
b
o
r
g
Make it possible to
u
s
e
FEP lambda states
a
s a
r
eac
t
ion
.
.
.
commit
|
commitdiff
|
tree
2020-07-20
Magnus Lundborg
Tw
o
se
t
s of coefficients
for
C
o
ulomb
F
EP
P
ME on
G
PU
commit
|
commitdiff
|
tree
2020-03-04
Magnu
s
L
undborg
Sepa
r
at
e
AWH parameter readi
n
g
a
nd checking
commit
|
commitdiff
|
tree
2020-03-03
M
agnus
L
und
b
o
r
g
Store dHdL for all n
e
i
g
hbor lambdas
commit
|
commitdiff
|
tree
2020-02-25
Magnus Lundb
o
r
g
Fix ou
t
of syn
c
checkpoint files
i
n
simulations sharing
.
.
.
commit
|
commitdiff
|
tree
2020-01-29
Magnus Lundborg
More SIMD prepa
r
ati
o
ns i
n
t
h
e
FE
calculations
commit
|
commitdiff
|
tree
2020-01-24
Magnus Lundborg
R
emoved
S
C RPower 48 from FEP kernel
commit
|
commitdiff
|
tree
2020-01-23
Magnus
Lu
n
dborg
Minor cos
m
etic improvements
in AWH
commit
|
commitdiff
|
tree
2019-09-24
Ma
g
nus Lundborg
Add
.
part0001
.
to files from the first run with -noap
p
end
.
commit
|
commitdiff
|
tree
2019-09-11
M
a
gn
u
s
L
u
n
dborg
Ti
d
y
u
p
th
e
FE k
e
rne
l
commit
|
commitdiff
|
tree
2019-09-10
Magn
u
s Lun
d
borg
More t
e
m
p
l
ating
o
f
gm
x
_nb_free_en
e
rgy_ke
r
nel
(
)
commit
|
commitdiff
|
tree
2019-09-04
Magn
u
s Lu
n
dborg
Inline functions of calculations
of F
E
in
t
eraction
.
.
.
commit
|
commitdiff
|
tree
2019-08-30
Mag
n
us Lundborg
Changed so
m
e v
a
riab
l
es from SCReal to real in FE kernel
.
commit
|
commitdiff
|
tree
2019-07-03
Magnus Lundborg
V
ectorize GPU bonded dat
a
.
commit
|
commitdiff
|
tree
2019-06-30
M
agnus Lundborg
Cleaning up the GPU bonded kernel
commit
|
commitdiff
|
tree
2019-06-28
Mag
n
us Lundborg
F
u
s
e
d GPU b
o
nded kerne
l
s
commit
|
commitdiff
|
tree
2018-12-14
Ma
g
nus L
u
ndborg
Set HAVE_LMFIT
p
roperly
commit
|
commitdiff
|
tree
2018-11-29
Magnus Lundborg
Make pull with COM f
r
om previous s
t
e
p work wit
h
MP
I
commit
|
commitdiff
|
tree
2018-10-16
Magnus Lundborg
Mov
e
gmx_ffparams_t t
o
forc
e
fiel
d
para
m
et
e
rs
commit
|
commitdiff
|
tree
2018-10-15
M
ag
n
us
L
undb
o
rg
Enable output of average
p
ull force and p
o
s
i
tio
n
s
.
commit
|
commitdiff
|
tree
2018-10-03
Ma
g
nus Lundb
o
rg
Allow us
i
ng COM of previous
s
te
p
as
PBC reference
commit
|
commitdiff
|
tree
2018-09-26
Magnus Lundborg
Added pul
l
CheckPbcWi
t
hinGrou
p
(
)
to c
h
eck
o
ne
g
roup
commit
|
commitdiff
|
tree
2018-09-25
Magnus Lundborg
A
dd margin as input
t
o
pullG
r
oup
O
beys
P
bcRestrictions
commit
|
commitdiff
|
tree
2018-09-21
M
a
g
n
us
L
undborg
Fixes a bug
i
n
pull group
s
ize calculatio
n
commit
|
commitdiff
|
tree
2018-09-07
M
agnus
Lundbor
g
Check
q
perturbation when PME
o
n G
P
U is tes
t
ed
commit
|
commitdiff
|
tree
2018-06-04
Magnus Lundbor
g
Write
l
a
mbdas and box to TN
G
at cor
r
ec
t
in
t
e
rvals
commit
|
commitdiff
|
tree
2018-03-29
Magnus Lundborg
I
m
proved
c
hec
k
of if only forces
are computed
in
do_
p
airs()
commit
|
commitdiff
|
tree
2017-12-05
Ma
g
nus Lundborg
SIMD accelera
t
ed Urey-Brad
l
ey
commit
|
commitdiff
|
tree
2017-11-18
Mag
n
us
Lun
d
borg
Add
e
d Ma
g
nus Lundborg as cont
r
ibut
o
r in
the manual
.
Added
Magnus Lundborg
as contributor in the manual.
commit
|
commitdiff
|
tree
2017-11-08
Magn
u
s Lundbo
r
g
Update
to TNG
v
1
.
8
.
1
commit
|
commitdiff
|
tree
2017-10-13
M
a
gnus Lund
b
org
Do not
includ
e
hea
d
ers relat
e
d
t
o ObservablesHistory
commit
|
commitdiff
|
tree
2017-10-03
Magnus Lundborg
Write atom
masses and part
i
al charge
s
to TNG
commit
|
commitdiff
|
tree
2017-06-11
Magnus
L
u
n
db
o
r
g
U
p
dated TNG to version 1
.
8
commit
|
commitdiff
|
tree
2015-12-05
Magnus Lund
b
org
Write
f
orces and ve
l
ocities to compres
s
ed TNG
.
commit
|
commitdiff
|
tree
2015-11-30
Magnus Lundborg
Fixed typ
o
s i
n
output
.
commit
|
commitdiff
|
tree
2015-11-25
Magnus Lundbo
r
g
Use local
v
ariables
i
n
stead
o
f those in *ir
.
commit
|
commitdiff
|
tree
2015-06-24
Magnus Lundborg
Updat
e
h
e
a
d
e
r when appending to TNG file
.
commit
|
commitdiff
|
tree
2015-06-12
M
a
g
nus Lundborg
TNG version 1
.
7
.
6
commit
|
commitdiff
|
tree
2015-05-16
Magnus
L
undbor
g
TNG version 1
.
7
.
5
commit
|
commitdiff
|
tree
2015-04-21
Ma
g
n
u
s Lu
n
dbo
r
g
TNG versio
n
1
.
7
.
3
commit
|
commitdiff
|
tree
2014-11-24
Magnus Lundborg
When writi
n
g
TNG
t
he input
must contai
n
molecule data
.
commit
|
commitdiff
|
tree
2014-09-02
M
agnus Lu
n
dborg
T
N
G Fix f
o
r
GMX_D
O
UBL
E
b
uilds and wher
e
ZLIB
i
s not
.
.
.
commit
|
commitdiff
|
tree
2014-09-02
Magn
u
s Lu
n
dborg
Fix dat
a
block
l
ength when
u
ncompres
s
ing
T
NG data
.
commit
|
commitdiff
|
tree
2014-09-01
Ma
g
nus Lundborg
TNG: Handle large f
i
les on 3
2
bit systems
.
commit
|
commitdiff
|
tree
2014-09-01
Magnus Lund
b
o
r
g
When writing TNG includ
e
fil
e
closi
n
g
in wa
l
lcyc
l
e
.
commit
|
commitdiff
|
tree
2014-08-21
Magnus L
u
ndborg
Fix
e
d
TNG memory alignme
n
t problem
a
nd reset pointers
.
commit
|
commitdiff
|
tree
2014-07-05
Magnus Lund
b
org
Fix
b
ug causing read
i
ng next frame
n
ot
t
o stop
.
commit
|
commitdiff
|
tree
2014-07-05
Magnus Lun
d
borg
Fi
x
tng_num_frame_sets_get() wi
t
h no frame se
t
s
.
commit
|
commitdiff
|
tree
2014-06-28
Magnus Lu
n
dborg
Upda
t
e TN
G
b
u
ild
s
y
stem
commit
|
commitdiff
|
tree
2014-06-24
Magnus Lundbor
g
Improv
e
d check to decide
if to add
c
hain/resi
d
ue
.
commit
|
commitdiff
|
tree
2014-06-19
Magnus Lundborg
B
u
mped the TNG
libra
r
y to the
latest version
.
commit
|
commitdiff
|
tree
2014-05-31
M
a
gnus Lund
b
o
rg
F
ix bug writing TNG output from dump
.
commit
|
commitdiff
|
tree
2014-05-31
Magnus
L
u
n
dbo
r
g
Bug fix in the
T
NG l
i
brary to im
p
rove reading
.
commit
|
commitdiff
|
tree
2014-04-24
M
agn
u
s
L
undborg
More
efficient
T
NG selection group creation
commit
|
commitdiff
|
tree
2014-04-16
Magn
u
s Lu
n
d
b
org
Fix
e
d bug
invert
i
ng compr
e
ssio
n
precision
.
commit
|
commitdiff
|
tree
2014-03-01
Mag
n
us Lundborg
B
u
mped TNG
to latest
version
.
commit
|
commitdiff
|
tree
2014-02-13
Magnus Lund
b
org
On
e
more bump of t
h
e TNG version
.
commit
|
commitdiff
|
tree
2014-02-13
Magnus
L
u
n
dborg
R
e
moved option to u
s
e
OpenMP with th
e
TNG librar
y
.
commit
|
commitdiff
|
tree
2014-02-12
Magnus
L
undborg
Enable
TNG
buil
d
s o
n
Window
s
by
d
efault
.
commit
|
commitdiff
|
tree
2014-02-12
Magn
u
s Lundborg
Bumped TNG to l
a
test version
.
commit
|
commitdiff
|
tree
2014-02-11
M
a
gnus Lu
n
dborg
Added informat
i
on about
how t
o
cite the
T
NG
paper
.
commit
|
commitdiff
|
tree
2014-01-20
Magnus Lundborg
Ad
d
TNG writing and reading su
p
port
commit
|
commitdiff
|
tree
2013-10-29
Magnus Lundborg
Fixed memory leak i
n
gmxdump
.
commit
|
commitdiff
|
tree
2013-09-02
Mag
n
u
s
L
u
ndborg
Se
t
upper
c
ase
of FF
T
W variable at the
r
ight place
.
commit
|
commitdiff
|
tree
2013-04-29
Magnus Lundbo
r
g
Fixe
s
"Function
type U-B not i
m
plemen
t
ed in ip_
p
ert
.
"
commit
|
commitdiff
|
tree