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Fixes for Intel and container build fixes
2020-02-25
Magnu
s
Lundborg
Fix out of sy
n
c checkpoint files in s
i
mulations sharin
g
.
.
.
commit
|
commitdiff
|
tree
2019-09-24
Magnus Lun
d
bo
r
g
Add
.
part0001
.
to fil
e
s fro
m
the first run
w
ith
-noa
p
pend
.
commit
|
commitdiff
|
tree
2019-09-11
M
a
gnus L
u
ndborg
T
id
y
up
t
he FE
k
ernel
commit
|
commitdiff
|
tree
2019-09-10
Magnus Lundbo
r
g
More te
m
plating of gmx
_
nb_free_ene
r
gy_kern
e
l()
commit
|
commitdiff
|
tree
2019-09-04
M
agnus Lun
d
borg
In
l
in
e
f
u
nctions of calculations of FE i
n
ter
a
ct
i
on
.
.
.
commit
|
commitdiff
|
tree
2019-08-30
Mag
n
us
L
undb
o
rg
Changed some variables
fr
o
m
SCReal to
real in
FE k
e
rnel
.
commit
|
commitdiff
|
tree
2019-07-03
Ma
g
nus Lu
n
dborg
Ve
c
torize
G
PU bonded d
a
ta
.
commit
|
commitdiff
|
tree
2019-06-30
Mag
n
us
Lundborg
Cleaning u
p
the
GPU bonded kernel
commit
|
commitdiff
|
tree
2019-06-28
Magn
u
s Lund
b
org
Fused GPU
b
o
n
d
e
d
kernel
s
commit
|
commitdiff
|
tree
2018-12-14
Magn
u
s Lundborg
Set HAVE_LMFIT pro
p
erly
commit
|
commitdiff
|
tree
2018-11-29
M
a
gnus Lundborg
Ma
k
e pull
w
ith COM
f
rom previo
u
s
step
w
or
k
with MPI
commit
|
commitdiff
|
tree
2018-10-16
Magnus L
u
ndborg
Move
g
m
x
_ffparams_t to for
c
efie
l
dpara
m
eters
commit
|
commitdiff
|
tree
2018-10-15
M
a
gn
u
s
Lundborg
Enab
l
e o
u
tput of av
e
rage pull force and posit
i
o
n
s
.
commit
|
commitdiff
|
tree
2018-10-03
Magnu
s
Lu
n
dborg
Allow using
COM o
f
previous step as P
B
C
reference
commit
|
commitdiff
|
tree
2018-09-26
Magnus
L
u
n
d
borg
Added
pullCheckPbcWithinGroup() to
c
heck on
e
group
commit
|
commitdiff
|
tree
2018-09-25
Magnus
L
und
b
org
Add margi
n
as input to
p
u
l
lGroup
O
b
e
y
sPbcRestrictions
commit
|
commitdiff
|
tree
2018-09-21
M
a
gnus
L
u
n
d
borg
Fixes a bug in
p
u
ll group
size calculation
commit
|
commitdiff
|
tree
2018-09-07
Magnus Lundborg
Check
q
p
ertu
r
bation when P
M
E on
GP
U
is tested
commit
|
commitdiff
|
tree
2018-06-04
Mag
n
us Lun
d
borg
Write lamb
d
as and box
t
o
T
N
G
at cor
r
ect intervals
commit
|
commitdiff
|
tree
2018-03-29
Magnus Lundbo
r
g
Imp
r
o
ved check of if only forc
e
s
a
r
e computed in do_p
a
irs()
commit
|
commitdiff
|
tree
2017-12-05
Magnus Lundborg
SIMD acceler
a
t
e
d
U
rey-B
r
adley
commit
|
commitdiff
|
tree
2017-11-18
M
a
gn
u
s
Lundborg
A
d
ded Magnus Lundborg
a
s c
o
n
tributor
i
n the manu
a
l
.
Added
Magnus Lundborg
as contributor in the manual.
commit
|
commitdiff
|
tree
2017-11-08
Magnus L
u
ndborg
Update
to
T
NG v 1
.
8
.
1
commit
|
commitdiff
|
tree
2017-10-13
Magn
u
s
L
undbo
r
g
Do n
o
t
include
h
e
a
ders related to Observ
a
blesHistor
y
commit
|
commitdiff
|
tree
2017-10-03
M
a
g
nus Lundborg
Write
atom masses and
partial cha
r
ge
s
to
TNG
commit
|
commitdiff
|
tree
2017-06-11
Mag
n
us L
u
ndborg
Updat
e
d T
N
G to ve
r
sion 1
.
8
commit
|
commitdiff
|
tree
2015-12-05
M
a
g
nus
Lundbor
g
W
r
ite forces and velocities
to compress
e
d
TNG
.
commit
|
commitdiff
|
tree
2015-11-30
M
a
gnus Lundborg
Fixed typ
o
s in outp
u
t
.
commit
|
commitdiff
|
tree
2015-11-25
M
a
gnus Lundbo
r
g
Use loc
a
l variables
instead of those in
*ir
.
commit
|
commitdiff
|
tree
2015-06-24
Magnus Lund
b
org
Update
header when appen
d
ing to
TNG fi
l
e
.
commit
|
commitdiff
|
tree
2015-06-12
Magnus Lund
b
org
TNG
vers
i
on 1
.
7
.
6
commit
|
commitdiff
|
tree
2015-05-16
Magnus L
u
nd
b
org
TNG version 1
.
7
.
5
commit
|
commitdiff
|
tree
2015-04-21
Ma
g
nus Lundborg
TNG version 1
.
7
.
3
commit
|
commitdiff
|
tree
2014-11-24
M
a
gnu
s
Lund
b
org
W
hen writin
g
T
N
G th
e
i
nput must contain mo
l
ecule data
.
commit
|
commitdiff
|
tree
2014-09-02
Magnus Lundborg
T
NG Fix for
GMX_DOUBLE builds and where ZLIB is not
.
.
.
commit
|
commitdiff
|
tree
2014-09-02
Magn
u
s L
u
ndb
o
r
g
Fix data
block length when u
n
c
o
mp
r
essing
TNG data
.
commit
|
commitdiff
|
tree
2014-09-01
Magnus
L
u
n
d
b
org
TNG: H
a
ndle larg
e
files on 32 bit systems
.
commit
|
commitdiff
|
tree
2014-09-01
Magnus Lund
b
org
When writing TNG
i
nclude file closin
g
in wallcycle
.
commit
|
commitdiff
|
tree
2014-08-21
M
agnus Lun
d
bo
r
g
Fixed TNG me
m
o
r
y alignment p
r
o
b
l
e
m and
r
eset pointers
.
commit
|
commitdiff
|
tree
2014-07-05
Ma
g
nus Lundborg
Fix
bu
g
causing reading next frame
not to stop
.
commit
|
commitdiff
|
tree
2014-07-05
Ma
g
nus Lundborg
Fix
t
n
g
_num_frame_sets_get() with no frame sets
.
commit
|
commitdiff
|
tree
2014-06-28
Magnus Lundbo
r
g
Update TNG bu
i
ld system
commit
|
commitdiff
|
tree
2014-06-24
M
a
gnus Lundborg
Improve
d
ch
e
ck to dec
i
de if
to a
d
d chain/residue
.
commit
|
commitdiff
|
tree
2014-06-19
Magnu
s
Lundborg
B
umped
t
he T
N
G
l
i
br
a
ry to the
l
atest v
e
rsion
.
commit
|
commitdiff
|
tree
2014-05-31
Magnus Lundborg
Fix bug writin
g
TNG output
from du
m
p
.
commit
|
commitdiff
|
tree
2014-05-31
Magnus Lundborg
Bug fix i
n
the T
N
G library to impr
o
ve
r
ead
i
ng
.
commit
|
commitdiff
|
tree
2014-04-24
Ma
g
nus Lundbo
r
g
M
ore efficient TN
G
selecti
o
n group
c
r
ea
t
i
o
n
commit
|
commitdiff
|
tree
2014-04-16
Magn
u
s Lundborg
Fixed bug inverting c
o
mpr
e
ssion precision
.
commit
|
commitdiff
|
tree
2014-03-01
Magnus L
u
ndbo
r
g
B
um
p
e
d T
N
G to latest ver
s
i
on
.
commit
|
commitdiff
|
tree
2014-02-13
Magnus
L
undborg
One m
o
re
bump
o
f
the TNG v
e
rsion
.
commit
|
commitdiff
|
tree
2014-02-13
M
a
g
n
u
s Lundborg
Remove
d
option
to u
s
e OpenMP wit
h
the TNG library
.
commit
|
commitdiff
|
tree
2014-02-12
Magnus
L
undborg
Enable
TNG builds on
W
indows by default
.
commit
|
commitdiff
|
tree
2014-02-12
Magnus
L
undborg
Bu
m
ped TN
G
to latest version
.
commit
|
commitdiff
|
tree
2014-02-11
Mag
n
us L
u
ndborg
Ad
d
ed information ab
o
ut how to cite the
T
NG paper
.
commit
|
commitdiff
|
tree
2014-01-20
Magnus
Lu
n
dborg
Add T
N
G writing and reading support
commit
|
commitdiff
|
tree
2013-10-29
Magnus Lundborg
Fixed mem
o
ry leak in gmxdump
.
commit
|
commitdiff
|
tree
2013-09-02
Magnus
L
undborg
Set upper case of FFTW var
i
ab
l
e
a
t the right place
.
commit
|
commitdiff
|
tree
2013-04-29
Magnus L
u
ndborg
Fixes "Funct
i
on t
y
pe
U-B not impl
e
m
ented i
n
i
p_per
t
.
"
commit
|
commitdiff
|
tree