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Updated TNG to version 1.8
2017-06-11
Magnu
s
L
u
ndborg
Updated
T
NG t
o
version 1
.
8
commit
|
commitdiff
|
tree
2017-05-31
Mar
k
Abraham
N
e
w quote
commit
|
commitdiff
|
tree
2017-05-29
T
e
e
mu M
u
rtola
Avoid som
e
i
nco
r
r
e
c
t
b
e
havior
with
gmx s
o
lvate
commit
|
commitdiff
|
tree
2017-05-29
Te
e
mu Mu
r
tola
Re
m
ove pbcutil <
-
>
m
d
t
y
pes cyc
l
ic dependency
commit
|
commitdiff
|
tree
2017-05-15
Mark Abraham
U
pdated
u
s
e of compiler specifiers in t
e
sting
commit
|
commitdiff
|
tree
2017-05-15
Ma
r
k Abraham
Update
clang sta
t
ic analyzer slav
e
to use v
e
rsion 4
commit
|
commitdiff
|
tree
2017-05-14
Mark Abraham
Upd
a
te clang-4
commit
|
commitdiff
|
tree
2017-05-14
Justin Lemkul
Clarif
i
ca
t
ions to
editconf help text
.
commit
|
commitdiff
|
tree
2017-05-09
Ma
r
k
A
braham
Merge
branch releas
e
-
2
0
1
6
commit
|
commitdiff
|
tree
2017-05-09
Mark Abra
h
am
Cleaned up memory usage in gmx t
r
aj and
trjconv
commit
|
commitdiff
|
tree
2017-04-19
Ber
k
H
e
ss
Fix
unu
s
ed S
I
MD
PME
t
able ker
n
e
l
commit
|
commitdiff
|
tree
2017-04-17
Mark
Abraha
m
M
i
nor chan
g
e to GPU comp
a
tibili
t
y
reporti
n
g handling
commit
|
commitdiff
|
tree
2017-04-17
Mark Abraham
Pr
o
p
ose a post-submit matri
x
commit
|
commitdiff
|
tree
2017-04-17
Teemu Mur
t
ola
Con
s
istent
ap
p
ro
a
ch
f
or whole-progra
m
tests
commit
|
commitdiff
|
tree
2017-03-31
Mark Abrah
a
m
Merge br
a
n
ch
rele
a
se-201
6
commit
|
commitdiff
|
tree
2017-03-22
Mark Ab
r
ah
a
m
Add sec
t
ion
t
o user guide
for m
a
na
g
ing
simulations
commit
|
commitdiff
|
tree
2017-03-17
M
.
Eric
I
rrga
n
g
Add an
e
xtra ve
r
bose ta
r
get for docs
commit
|
commitdiff
|
tree
2017-03-16
Szilárd Páll
P
ri
n
t code of unknown OpenCL erro
r
commit
|
commitdiff
|
tree
2017-03-14
M
ark Abraham
Merge branch release-2016
commit
|
commitdiff
|
tree
2017-03-14
Mark
A
braham
Bump
e
d
versio
n
t
o
prepare for next patc
h
r
e
lease
commit
|
commitdiff
|
tree
2017-03-13
Mark
A
braham
V
e
rsi
o
n 2016
.
3
commit
|
commitdiff
|
tree
2017-03-13
Mark Abrah
a
m
Moder
n
ize write_inpfile
commit
|
commitdiff
|
tree
2017-03-13
Mark Abraham
Mode
r
nize
r
ead_inpfile
commit
|
commitdiff
|
tree
2017-03-13
Ake Sandgre
n
Fix t
u
n
e
_pme de
t
e
c
t
ion of GPU support
commit
|
commitdiff
|
tree
2017-03-13
A
ke Sandgren
Fix spacing in tu
n
e_pme call
t
o t
h
read-mpi mdrun
commit
|
commitdiff
|
tree
2017-03-09
Szilárd Páll
Fix mdrun ha
n
ging upon exit with
s
ep PME ran
k
s
commit
|
commitdiff
|
tree
2017-03-07
Mark Abraham
Fix minor
i
ssues
in gmx traj -av -af
commit
|
commitdiff
|
tree
2017-03-04
Teemu Murtola
R
e
move MDModules u
s
e
fro
m
mdlib
commit
|
commitdiff
|
tree
2017-03-04
Davi
d
van der Spoel
Remove
s
rogue
printing to xvg file
in gmx
m
indist
commit
|
commitdiff
|
tree
2017-03-04
Teem
u
M
u
rtola
Sp
l
it md m
o
du
l
e facet
s
to different interfaces
commit
|
commitdiff
|
tree
2017-03-04
Mark Ab
r
aham
F
ixes
f
or x
l
compilers 13
.
1
.
5
on Power8
commit
|
commitdiff
|
tree
2017-02-20
Mark Abra
h
am
Ad
d
tests for old gmx energy fu
n
ct
i
o
n
a
l
ity
commit
|
commitdiff
|
tree
2017-02-17
Mark Abraha
m
Use gmx::Mutex
a
nd gmx::lock_guard to fix some is
s
ues
commit
|
commitdiff
|
tree
2017-02-15
Mark A
b
r
a
ham
Merge branch
r
elease-
5
-
1
into re
l
eas
e
-2016
commit
|
commitdiff
|
tree
2017-02-14
Mark Abrah
a
m
Reduce com
p
ilat
i
on cou
p
l
i
n
g
commit
|
commitdiff
|
tree
2017-02-10
Mark
Abraham
Corr
e
cted
o
utput
of g
m
x do_dssp -s
c
commit
|
commitdiff
|
tree
2017-02-09
Tee
m
u Mu
r
tola
Multi-rank thread affi
n
i
ty tests
commit
|
commitdiff
|
tree
2017-02-09
Mark
Abraham
Complete the
r
emoval of
st
a
teful RNG
commit
|
commitdiff
|
tree
2017-02-09
Mark Abraha
m
Improved state_cha
n
g
e
_na
t
oms and used it more
commit
|
commitdiff
|
tree
2017-02-09
Teemu
Murtola
Document key
-
v
alue tree transforms and im
p
r
o
v
e checks
commit
|
commitdiff
|
tree
2017-02-08
Mark
A
braham
Extend seri
a
liz
a
tion to gmx_int64_t
commit
|
commitdiff
|
tree
2017-02-08
Te
e
mu Murtola
Generic KeyValueTree
broadcast
commit
|
commitdiff
|
tree
2017-02-08
T
e
emu Murtola
Generic gmx
c
heck implementation with KeyValueT
r
ee
commit
|
commitdiff
|
tree
2017-02-08
T
eemu Mur
t
o
la
Gene
r
i
c
g
mx dump imple
m
e
n
tation for KeyValu
e
T
r
ee
commit
|
commitdiff
|
tree
2017-02-08
Teemu Murto
l
a
Generic tpr handli
n
g for
e
lectric fi
e
ld
commit
|
commitdiff
|
tree
2017-02-08
Aleksei
Iupinov
P
M
E force
gatherin
g
tests
commit
|
commitdiff
|
tree
2017-02-08
A
leksei Iup
i
n
ov
F
i
x in
v
a
lid triclinic box in the PME tes
t
d
a
ta
commit
|
commitdiff
|
tree
2017-02-08
Mark Abraham
Give MDModules
respons
i
bility
f
or optio
n
handlin
g
commit
|
commitdiff
|
tree
2017-02-07
V
edran M
i
let
i
ć
Document running
Clang sta
t
i
c analyze
r
manually
commit
|
commitdiff
|
tree
2017-02-07
Mark Abraham
Merge branch release-2016
commit
|
commitdiff
|
tree
2017-02-07
Ma
r
k Abraham
Bumpe
d
version t
o
pr
e
pare
for next
p
a
t
c
h
re
l
eas
e
commit
|
commitdiff
|
tree
2017-02-07
Mark Abr
a
ham
Versi
o
n 2016
.
2
commit
|
commitdiff
|
tree
2017-02-07
Berk Hess
Add mdp option c
h
eck w
i
t
h decoupled modes
commit
|
commitdiff
|
tree
2017-02-05
Mark Abraham
Mer
g
e br
a
nch release
-
5-1 into rele
a
se-2016
commit
|
commitdiff
|
tree
2017-02-03
Mark Abrah
a
m
Remove typ
e
def s
t
ruct in s
o
me
m
dtypes files
commit
|
commitdiff
|
tree
2017-01-31
Mark Abraham
M
e
rge bran
c
h release-5-1
i
n
t
o relea
s
e-201
6
commit
|
commitdiff
|
tree
2017-01-24
Aleksei Iupi
n
ov
PME spline computat
i
on and c
h
arge spreading tests
commit
|
commitdiff
|
tree
2017-01-24
Szilárd Páll
Remove u
n
used argument in GPU kernels
commit
|
commitdiff
|
tree
2017-01-24
Aleksei Iupinov
Ad
d
con
s
t qualifier to some PME spread arguments
commit
|
commitdiff
|
tree
2017-01-23
Mar
k
Abraham
Stoppe
d
he
a
der f
i
l
es including state
.
h
commit
|
commitdiff
|
tree
2017-01-23
David
van de
r
Spoel
Added re
f
erence for dihedral
f
unction in OP
L
S
.
commit
|
commitdiff
|
tree
2017-01-22
Mark Abraha
m
F
i
x
e
d
g
m
x rmsf -q
-oq
.
commit
|
commitdiff
|
tree
2017-01-21
M
a
rk Ab
r
a
h
am
Removed i
n
it_
s
tate
commit
|
commitdiff
|
tree
2017-01-20
B
e
r
k
Hes
s
D
is
a
llow ov
e
rw
r
iting of dihedral type 9
commit
|
commitdiff
|
tree
2017-01-19
Aleksei
I
u
p
inov
PME B-Sp
l
ine moduli com
p
utation unit test
commit
|
commitdiff
|
tree
2017-01-19
Berk Hess
Fi
x
PME
ord
e
r and grid s
i
ze
check
s
commit
|
commitdiff
|
tree
2017-01-18
Roland Schulz
Add Align
e
dArray
commit
|
commitdiff
|
tree
2017-01-14
Mark Ab
r
aha
m
Merg
e
b
ranch release-20
1
6
commit
|
commitdiff
|
tree
2017-01-06
Mark Abrah
a
m
Document ISerializer class
commit
|
commitdiff
|
tree
2017-01-05
Ro
l
a
nd
S
c
hulz
Fix
u
nitialized
m
em
o
ry access
commit
|
commitdiff
|
tree
2017-01-04
Mark Abrah
a
m
Stop tr
y
i
n
g to
use objdump --reloc on Mac
commit
|
commitdiff
|
tree
2017-01-04
Mark Abraham
Fi
x
doc
u
mentation of OptionsVi
s
ito
r
commit
|
commitdiff
|
tree
2017-01-03
Mark Abraham
Merg
e
branch
r
elea
s
e
-5-1 into
relea
s
e
-
2016
commit
|
commitdiff
|
tree
2016-12-20
Mark Ab
r
aham
Corrected document
a
tion
about eigenvalue handling
commit
|
commitdiff
|
tree
2016-12-20
Mar
k
A
b
r
a
h
am
Sa
n
itize some includ
e
h
ead
e
rs
commit
|
commitdiff
|
tree
2016-12-20
Mark Abraham
Merg
e
branch
r
elease-2016
commit
|
commitdiff
|
tree
2016-12-10
Teemu Murt
o
la
Bu
i
ld
scripts f
o
r improved release workflow
commit
|
commitdiff
|
tree
2016-12-09
M
a
rk Abraham
R
e
m
o
ve nx
f
rame f
r
om t_t
r
xstat
u
s
commit
|
commitdiff
|
tree
2016-12-09
Szi
l
á
r
d Páll
Tu
r
n off hwloc supp
o
rt when s
t
at
i
c lib f
o
und
commit
|
commitdiff
|
tree
2016-12-08
Berk Hess
Ma
d
e md
r
un -pf
o
r
ce termina
t
e with non-finite
f
orces
commit
|
commitdiff
|
tree
2016-12-08
Teemu Murtola
Fix possi
b
le memory error w
i
th long sele
c
tio
n
s
commit
|
commitdiff
|
tree
2016-12-08
Mark Abrah
a
m
C
onsolidate
f
iles suppor
t
ing
TNG file I/O
commit
|
commitdiff
|
tree
2016-12-07
Mark Abraha
m
Merge
b
ranch release-2016
commit
|
commitdiff
|
tree
2016-12-07
David
van der Sp
o
el
C
o
u
p
l
e of new qu
o
t
e
s
commit
|
commitdiff
|
tree
2016-12-07
Te
e
mu Mu
r
t
ola
F
i
x use of position variables with
plus/me
r
ge
commit
|
commitdiff
|
tree
2016-12-07
Ma
r
k Abraham
Fi
x
memory
h
andling
i
n gmx
d
ump of TNG file
s
commit
|
commitdiff
|
tree
2016-12-05
Mark Abraham
Remove undue na
r
r
owin
g
of intege
r
in TNG readi
n
g
commit
|
commitdiff
|
tree
2016-12-01
M
ark Abraham
Fix m
i
nor
tr
j
con
v
bug
commit
|
commitdiff
|
tree
2016-11-24
Berk Hess
Change s
p
line mod
u
li
calculat
i
on to dou
b
le
commit
|
commitdiff
|
tree
2016-11-16
Carsten
Kutzner
Increased the d
e
fault
r
eset ste
p
to 1500 in gmx tune_pme
commit
|
commitdiff
|
tree
2016-11-16
Mark
Abr
a
ham
Re
m
ove unimplemented gmx trjcat -vel
commit
|
commitdiff
|
tree
2016-11-08
Dan Horá
k
F
i
x
x86 conditional
commit
|
commitdiff
|
tree
2016-11-01
Aleksei Iupinov
Remove
imatrix type and
r
e
late
d
un
u
s
e
d/erroneous
c
ode
commit
|
commitdiff
|
tree
2016-10-31
Mark Abraham
Me
r
ge
bran
c
h release-2016
commit
|
commitdiff
|
tree
2016-10-31
Mark
Abraham
Mer
g
e bra
n
ch release-201
6
commit
|
commitdiff
|
tree
2016-10-28
Mark Abraham
Bumped version to prepare for
n
ext
p
a
t
c
h release
commit
|
commitdiff
|
tree
2016-10-28
Mark Abraham
Ve
r
sion 2
0
16
.
1
commit
|
commitdiff
|
tree
2016-10-28
Berk
H
e
s
s
D
LB can now
turn
off, w
h
e
n
s
low
e
r
commit
|
commitdiff
|
tree
2016-10-28
Szilárd Páll
GPU-rel
a
ted addit
i
ons to the ins
t
all/user guide
commit
|
commitdiff
|
tree
2016-10-28
Berk H
e
ss
F
ix DLB timin
g
wit
h
CUDA and
O
p
enCL
commit
|
commitdiff
|
tree
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