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Extend serialization to gmx_int64_t
2017-02-08
Mark
A
b
rah
a
m
Ex
t
end serialization to gmx_int64_t
commit
|
commitdiff
|
tree
2017-02-08
Teemu
Murtola
G
eneric KeyValueTree broadcas
t
commit
|
commitdiff
|
tree
2017-02-08
Te
e
mu
M
urtola
Ge
n
eric gmx ch
e
ck impl
e
men
t
ation
with Ke
y
V
a
lueTree
commit
|
commitdiff
|
tree
2017-02-08
Teemu Murtola
Generic gmx dump implementation
for KeyValueTree
commit
|
commitdiff
|
tree
2017-02-08
T
eemu Murtola
G
e
ner
i
c tpr handl
i
ng
f
or electric field
commit
|
commitdiff
|
tree
2017-02-08
A
l
eksei Iupinov
PME
f
orce gatherin
g
te
s
ts
commit
|
commitdiff
|
tree
2017-02-08
A
l
ekse
i
Iupi
n
ov
Fi
x
invalid triclinic
b
o
x
i
n
the PME t
e
s
t
data
commit
|
commitdiff
|
tree
2017-02-08
Mark Ab
r
aham
Give MDModules r
e
spon
s
ibility for option handling
commit
|
commitdiff
|
tree
2017-02-07
Ma
r
k Abraham
Mer
g
e bran
c
h release-2016
commit
|
commitdiff
|
tree
2017-02-07
M
ark Abraham
Bumped ver
s
io
n
to p
r
epare for next patch
rele
a
se
commit
|
commitdiff
|
tree
2017-02-07
Mar
k
Abraham
Version
2
0
16
.
2
commit
|
commitdiff
|
tree
2017-02-07
Berk Hess
Add mdp option
check with decoupled
m
odes
commit
|
commitdiff
|
tree
2017-02-05
Mark Abraham
Merge branch
r
ele
a
s
e
-5-1 int
o
releas
e
-20
1
6
commit
|
commitdiff
|
tree
2017-02-03
Mark
A
braham
Remo
v
e t
y
ped
e
f
st
r
uct in some mdtypes files
commit
|
commitdiff
|
tree
2017-01-31
Mark Abraham
M
erge b
r
a
nch release-5
-
1 into release-
2
016
commit
|
commitdiff
|
tree
2017-01-24
Alekse
i
Iupinov
PME
s
plin
e
computatio
n
and charge sprea
d
ing tests
commit
|
commitdiff
|
tree
2017-01-24
Szilárd Páll
Remove
u
nused argu
m
e
nt in GPU kernels
commit
|
commitdiff
|
tree
2017-01-24
Aleksei Iupin
o
v
Add con
s
t qua
l
ifier to some PME spread arg
u
m
e
n
t
s
commit
|
commitdiff
|
tree
2017-01-23
M
a
r
k Abr
a
h
a
m
S
t
oppe
d
header files inclu
d
in
g
s
tate
.
h
commit
|
commitdiff
|
tree
2017-01-23
D
a
vid van
der Spoel
Add
e
d refe
r
ence for d
i
hedr
a
l fun
c
tion
in OPLS
.
commit
|
commitdiff
|
tree
2017-01-22
Mark
A
braham
Fixed g
m
x rmsf -q -oq
.
commit
|
commitdiff
|
tree
2017-01-21
Ma
r
k Abra
h
am
Removed ini
t
_state
commit
|
commitdiff
|
tree
2017-01-20
Be
r
k
Hess
Disal
l
ow overw
r
i
ting of di
h
e
dral t
y
p
e 9
commit
|
commitdiff
|
tree
2017-01-19
Aleksei Iupin
o
v
P
ME B-Splin
e
modu
l
i computation unit te
s
t
commit
|
commitdiff
|
tree
2017-01-19
Berk
Hess
Fix PM
E
order
a
nd gri
d
size
checks
commit
|
commitdiff
|
tree
2017-01-18
Roland
S
chulz
Add Ali
g
nedArray
commit
|
commitdiff
|
tree
2017-01-14
Mark Abraham
Merge branch release-2016
commit
|
commitdiff
|
tree
2017-01-06
Mark
Ab
r
aham
Doc
u
ment I
S
e
r
ializer class
commit
|
commitdiff
|
tree
2017-01-05
R
oland Schulz
Fix unitialize
d
memory ac
c
ess
commit
|
commitdiff
|
tree
2017-01-04
Mark Abraham
Stop trying to use objdump --rel
o
c on
Mac
commit
|
commitdiff
|
tree
2017-01-04
Mark Abr
a
ham
Fix documentat
i
on of
Opt
i
onsVisitor
commit
|
commitdiff
|
tree
2017-01-03
Mark
A
braham
Mer
g
e bran
c
h release-5-1 int
o
release-20
1
6
commit
|
commitdiff
|
tree
2016-12-20
Mark Abraham
Cor
r
e
c
ted documentation
a
bout eig
e
n
val
u
e handlin
g
commit
|
commitdiff
|
tree
2016-12-20
Mar
k
Abraham
Sa
n
itize some include headers
commit
|
commitdiff
|
tree
2016-12-20
Mark Abraham
M
erg
e
b
r
anch releas
e
-2016
commit
|
commitdiff
|
tree
2016-12-10
Teemu Mur
t
ol
a
B
uild scrip
t
s for im
p
roved r
e
lease workflow
commit
|
commitdiff
|
tree
2016-12-09
Mark Abraham
Remov
e
nxfra
m
e from t_trxstatus
commit
|
commitdiff
|
tree
2016-12-09
Szilárd Páll
Turn off
h
wl
o
c suppo
r
t when
static lib found
commit
|
commitdiff
|
tree
2016-12-08
Berk Hess
Made
mdrun -p
f
orce terminate with non-fi
n
ite force
s
commit
|
commitdiff
|
tree
2016-12-08
Teemu
M
urtola
Fix possible mem
o
ry e
r
ror with lo
n
g se
l
ections
commit
|
commitdiff
|
tree
2016-12-08
Mark
Abr
a
ham
Consolid
a
te files
supporti
n
g TNG file I/O
commit
|
commitdiff
|
tree
2016-12-07
Mark
A
b
raham
M
erge branch rele
a
s
e
-2016
commit
|
commitdiff
|
tree
2016-12-07
D
a
vid van der Sp
o
el
C
ouple
o
f new quotes
commit
|
commitdiff
|
tree
2016-12-07
T
e
emu M
u
r
tola
Fix use of
p
osition variables w
i
t
h p
l
us
/
merge
commit
|
commitdiff
|
tree
2016-12-07
M
a
rk A
b
raham
Fi
x
memory handling in g
m
x dump of TNG
f
iles
commit
|
commitdiff
|
tree
2016-12-05
Mark A
b
raham
Remove undue narrowi
n
g of in
t
e
g
er in TNG
r
e
a
di
n
g
commit
|
commitdiff
|
tree
2016-12-01
Mark Abr
a
ham
Fix minor
t
rjconv bug
commit
|
commitdiff
|
tree
2016-11-24
Berk Hess
Change spline m
o
duli calcula
t
ion to d
o
uble
commit
|
commitdiff
|
tree
2016-11-16
Carsten
Kutzne
r
I
ncreased the default reset step
t
o
1
500 in gmx tune_pme
commit
|
commitdiff
|
tree
2016-11-16
Mark Abraham
Rem
o
ve
un
i
mplemented gmx trjcat -vel
commit
|
commitdiff
|
tree
2016-11-08
Dan H
o
rák
F
i
x
x86
c
on
d
it
i
onal
commit
|
commitdiff
|
tree
2016-11-01
Aleksei Iupinov
Remo
v
e im
a
trix ty
p
e
a
nd relat
e
d unused/err
o
neous code
commit
|
commitdiff
|
tree
2016-10-31
Mar
k
A
b
raham
Merge bra
n
c
h
releas
e
-2016
commit
|
commitdiff
|
tree
2016-10-31
Mark Abra
h
am
Me
r
ge br
a
n
ch
release-2016
commit
|
commitdiff
|
tree
2016-10-28
Mark A
b
raham
Bumped version to prepare for next patch
r
elease
commit
|
commitdiff
|
tree
2016-10-28
Mark Abraham
Vers
i
o
n 2016
.
1
commit
|
commitdiff
|
tree
2016-10-28
Berk Hess
D
L
B can
now turn off, w
h
en slower
commit
|
commitdiff
|
tree
2016-10-28
Szilárd Pál
l
G
PU-
r
elate
d
a
d
ditions t
o
t
he insta
l
l
/u
s
er gui
d
e
commit
|
commitdiff
|
tree
2016-10-28
Berk Hess
Fix DLB timing with
C
UDA and Open
C
L
commit
|
commitdiff
|
tree
2016-10-27
Szil
á
rd Páll
Make -cl-fast-
r
elaxed-m
a
t
h
defaul
t
commit
|
commitdiff
|
tree
2016-10-21
Mark Abraham
Update install
gu
i
de
commit
|
commitdiff
|
tree
2016-10-21
Mark Ab
r
ah
a
m
Update cppcheck
s
upport to 1
.
76
.
1
commit
|
commitdiff
|
tree
2016-10-19
Tee
m
u
Murtola
Serialization support
f
or KeyValu
e
Tr
e
e
commit
|
commitdiff
|
tree
2016-10-19
Mark
Ab
r
aham
Upgr
a
de coverage matrix
.
commit
|
commitdiff
|
tree
2016-10-18
M
a
rk Abraham
Fix SIMD suggestion for VMX
commit
|
commitdiff
|
tree
2016-10-17
Eri
k
Li
n
dahl
New cla
s
ses for sp
l
ine interpolation ta
b
les
commit
|
commitdiff
|
tree
2016-10-16
Teemu Mu
r
tola
Improved error han
d
ling for KeyValue
T
ree operat
i
ons
commit
|
commitdiff
|
tree
2016-10-14
Te
e
mu Murto
l
a
Use
g
m
x_mto
p
_t in selections, part 2
commit
|
commitdiff
|
tree
2016-10-13
Teemu
Murtola
Ad
d
back-map
p
i
n
g
to K
e
yValueTree
T
ransf
o
rm
commit
|
commitdiff
|
tree
2016-10-13
Teemu Mu
r
t
o
la
Update
b
undled
T
NG
commit
|
commitdiff
|
tree
2016-10-12
Teemu Murtola
Use gmx_
m
top_t i
n
sele
c
tions, part
1
commit
|
commitdiff
|
tree
2016-10-12
Teemu Mu
r
tola
Wrap sel
.
method evaluation parameters t
o
str
u
c
t
commit
|
commitdiff
|
tree
2016-10-12
Berk He
s
s
Fi
x
ed print bug
i
n
gmx wham
commit
|
commitdiff
|
tree
2016-10-11
James W
.
Barnett
fix typo
commit
|
commitdiff
|
tree
2016-10-11
Teemu Murtola
Check atom mass av
a
ilability in se
l
ections
commit
|
commitdiff
|
tree
2016-10-10
Ma
r
k
A
braham
Merge "Merge branch relea
s
e-2016"
commit
|
commitdiff
|
tree
2016-10-09
Mark Abrah
a
m
Merge branch release-2016
commit
|
commitdiff
|
tree
2016-10-07
Mark Ab
r
aham
Add s
c
ript for Jenki
n
s regressiontest
u
pdate job
commit
|
commitdiff
|
tree
2016-10-06
Carlo Ca
m
i
lloni
Alw
a
ys update mdatoms w
h
en doing energy minimisation
commit
|
commitdiff
|
tree
2016-10-03
Mark Abraham
Mer
g
e bra
n
ch rele
a
s
e
-5-1
into releas
e
-
2
016
commit
|
commitdiff
|
tree
2016-10-03
Mark Abraha
m
Replac
e
use
of deprecate
d
readd
i
r
_r
commit
|
commitdiff
|
tree
2016-09-28
Jochen Hub
Fixed bug in gm
x
wha
m
for read
i
ng
pul
l
x f
i
les
.
commit
|
commitdiff
|
tree
2016-09-27
David
van der Spoel
Fixed script x
p
lor2gm
x
.
pl to work with
G
M
XDATA
commit
|
commitdiff
|
tree
2016-09-08
Mark Abraham
Merge branch r
e
lease-
5
-1
into release-2016
commit
|
commitdiff
|
tree
2016-09-08
Mark Abraham
B
umped patch nu
m
ber to p
r
e
pare for future 5
.
1
.
5
r
elease
commit
|
commitdiff
|
tree
2016-09-07
Mark Abraham
Version
5
.
1
.
4
commit
|
commitdiff
|
tree
2016-09-07
Ma
r
k Abraham
Remove
d
HI
S
1 f
r
om
opl
s
a
a
and ch
a
rmm definition
s
commit
|
commitdiff
|
tree
2016-09-07
Erik Li
n
dahl
Bump oldes
t
cmake, com
p
iler a
n
d CUDA versions required
commit
|
commitdiff
|
tree
2016-09-06
Mar
k
A
br
a
ham
Work aro
u
nd glibc 2
.
23 with CUDA
commit
|
commitdiff
|
tree
2016-09-06
B
e
rk
Hess
C
onsolidate MD algo
r
it
h
m at
o
m s
e
tup
commit
|
commitdiff
|
tree
2016-09-02
Berk He
s
s
F
ix Parri
n
ello-Rahman
with nstpc
o
uple>1
commit
|
commitdiff
|
tree
2016-08-30
T
e
e
mu
Mur
t
o
la
Basic support fo
r
transfor
m
ing KeyVa
l
ueTrees
commit
|
commitdiff
|
tree
2016-08-30
B
e
rk Hess
Make v
i
rial
rep
r
oducible
commit
|
commitdiff
|
tree
2016-08-18
Teemu
M
urtola
Check
f
or un
u
sed r
e
fdat
a
values
commit
|
commitdiff
|
tree
2016-08-18
T
e
emu Murtola
Gener
i
c structured key
-
value tree for o
p
tions
commit
|
commitdiff
|
tree
2016-08-18
Teemu Mur
t
ola
Suppo
r
t for non-strin
g
o
ption value ass
i
gnm
e
nt
commit
|
commitdiff
|
tree
2016-08-17
Te
e
m
u Murtola
Basic support
for arra
y
-of-structs
i
n o
p
tions
commit
|
commitdiff
|
tree
2016-08-17
Teemu Murto
l
a
Gener
a
liz
e
and simplify option value storage
commit
|
commitdiff
|
tree
2016-08-17
Teemu Murtola
Genera
l
i
z
e
o
ption sect
i
on
i
ntern
a
ls
commit
|
commitdiff
|
tree
2016-08-17
Teemu Mu
r
t
o
la
Reimp
l
eme
n
t
s
u
b
s
ecti
o
ns in Options
commit
|
commitdiff
|
tree
next