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Cleaned up memory usage in gmx traj and trjconv
2017-05-09
Mark
A
b
ra
h
am
Cleaned up memory usage i
n
gmx tra
j
and
t
r
jconv
commit
|
commitdiff
|
tree
2017-04-17
Ma
r
k Abrah
a
m
Min
o
r
c
hange to GPU compatibil
i
t
y
rep
o
r
tin
g
handling
commit
|
commitdiff
|
tree
2017-04-17
Teemu Mu
r
tola
C
o
n
s
ist
e
nt approach
f
o
r whole-program
t
ests
commit
|
commitdiff
|
tree
2017-03-31
M
a
rk
Abraham
M
e
r
ge branch release-2016
commit
|
commitdiff
|
tree
2017-03-22
Ma
r
k
A
braham
Ad
d
sec
t
i
o
n to user guide for man
a
ging simul
a
tions
commit
|
commitdiff
|
tree
2017-03-17
M
.
Eric
I
rrgang
A
dd an extra
verbose target for doc
s
commit
|
commitdiff
|
tree
2017-03-16
Szilárd
P
á
ll
Print code of un
k
nown OpenCL e
r
r
or
commit
|
commitdiff
|
tree
2017-03-14
Mark
A
b
r
a
ham
Merge bra
n
ch
rele
a
se-2
0
16
commit
|
commitdiff
|
tree
2017-03-14
Mark Abr
a
ham
Bumped version t
o
prepare for next
p
a
tch release
commit
|
commitdiff
|
tree
2017-03-13
M
a
rk Abraham
V
e
rsio
n
2016
.
3
commit
|
commitdiff
|
tree
2017-03-13
Ma
r
k Ab
r
aham
Mod
e
rnize writ
e
_inpfile
commit
|
commitdiff
|
tree
2017-03-13
Mark Abraham
Moderni
z
e rea
d
_
i
npfile
commit
|
commitdiff
|
tree
2017-03-13
Ak
e
Sandgren
Fix tune
_
pme d
e
t
ection of GPU support
commit
|
commitdiff
|
tree
2017-03-13
A
k
e Sandgr
e
n
Fix
spa
c
ing in tune_pm
e
c
a
l
l to t
h
read-mpi mdrun
commit
|
commitdiff
|
tree
2017-03-09
Szilárd Páll
F
ix mdrun hanging upon exit w
i
th sep PME ranks
commit
|
commitdiff
|
tree
2017-03-07
Mark Abraham
Fix min
o
r issues in gmx
traj -av
-af
commit
|
commitdiff
|
tree
2017-03-04
T
eemu Murtola
Remove MDModules use f
r
o
m
md
l
ib
commit
|
commitdiff
|
tree
2017-03-04
David van der S
p
oel
Removes
r
ogue printing to xvg file in gmx min
d
ist
commit
|
commitdiff
|
tree
2017-03-04
Teemu Murtola
Spli
t
md module facets to di
f
fere
n
t interfaces
commit
|
commitdiff
|
tree
2017-03-04
Mark Abraham
Fixes
for x
l
comp
i
lers 1
3
.
1
.
5
on Power8
commit
|
commitdiff
|
tree
2017-02-20
M
a
rk Abraham
A
dd tests for old
g
m
x ener
g
y
f
unction
a
lity
commit
|
commitdiff
|
tree
2017-02-17
Mark Abraham
Use gmx::Mutex a
n
d g
m
x::loc
k
_
g
uar
d
to fix some
i
s
s
ues
commit
|
commitdiff
|
tree
2017-02-15
Mark Abra
h
a
m
Me
r
ge branch
relea
s
e-5-1 into releas
e
-2016
commit
|
commitdiff
|
tree
2017-02-14
Mark Abraham
Reduce c
o
mpilation coupling
commit
|
commitdiff
|
tree
2017-02-10
Mark Abraham
Corrected output of gmx do_dssp -sc
commit
|
commitdiff
|
tree
2017-02-09
Teem
u
Murtola
Multi
-
rank th
r
e
ad af
f
inity tests
commit
|
commitdiff
|
tree
2017-02-09
Mark A
b
raham
C
ompl
e
te the removal
of s
t
a
t
eful RNG
commit
|
commitdiff
|
tree
2017-02-09
Mark A
b
raham
Impr
o
ved state_change_natoms and used i
t
more
commit
|
commitdiff
|
tree
2017-02-09
T
eemu
M
urtola
Document k
e
y
-value
t
r
ee transforms and improve checks
commit
|
commitdiff
|
tree
2017-02-08
Mark
Abraha
m
Ex
t
end serialization
t
o
g
mx_int64
_
t
commit
|
commitdiff
|
tree
2017-02-08
Teemu Murtola
Generic
K
eyValueTree broa
d
c
a
st
commit
|
commitdiff
|
tree
2017-02-08
Tee
m
u Mur
t
ola
Generic
g
m
x check implementation w
i
th KeyValueTree
commit
|
commitdiff
|
tree
2017-02-08
T
e
emu
M
urtol
a
Gene
r
ic g
m
x dump
i
mplementation for Ke
y
ValueT
r
ee
commit
|
commitdiff
|
tree
2017-02-08
Tee
m
u Murtola
Generic tpr handli
n
g for electric fie
l
d
commit
|
commitdiff
|
tree
2017-02-08
Ale
k
sei Iupinov
P
M
E
force gatheri
n
g te
s
t
s
commit
|
commitdiff
|
tree
2017-02-08
Aleksei Iupinov
Fix invalid tricl
i
nic b
o
x in the P
M
E test da
t
a
commit
|
commitdiff
|
tree
2017-02-08
Mark Abraham
G
ive MDModules resp
o
nsib
i
lity
f
o
r
opt
i
on handling
commit
|
commitdiff
|
tree
2017-02-07
Vedra
n
Miletić
Docum
e
n
t running Clang static a
n
a
lyzer manua
l
ly
commit
|
commitdiff
|
tree
2017-02-07
Mark A
b
raham
Mer
g
e branch relea
s
e-2016
commit
|
commitdiff
|
tree
2017-02-07
Mar
k
Abra
h
a
m
Bumped v
e
r
sion to prepare for next patch release
commit
|
commitdiff
|
tree
2017-02-07
Ma
r
k
Abraham
Version 2016
.
2
commit
|
commitdiff
|
tree
2017-02-07
Berk Hess
Ad
d
mdp optio
n
check with decoupled modes
commit
|
commitdiff
|
tree
2017-02-05
Mark Abraham
Merge
branch release-5-1
i
nt
o
r
e
lease-2016
commit
|
commitdiff
|
tree
2017-02-03
Mark Abrah
a
m
Remove t
y
pedef str
u
ct
i
n s
o
me
mdtypes fi
l
e
s
commit
|
commitdiff
|
tree
2017-01-31
Mark Abr
a
h
am
Merge branch release-5-1 in
t
o rel
e
ase
-
2016
commit
|
commitdiff
|
tree
2017-01-24
Al
e
ksei Iupinov
PM
E
s
p
l
ine comp
u
tation
a
nd charg
e
s
p
re
a
ding t
e
sts
commit
|
commitdiff
|
tree
2017-01-24
S
zilárd Páll
Rem
o
ve unused a
r
gument in GPU kernels
commit
|
commitdiff
|
tree
2017-01-24
Alekse
i
Iupinov
Add co
n
st qualif
i
er to some PME spr
e
ad argum
e
nts
commit
|
commitdiff
|
tree
2017-01-23
M
a
rk
A
br
a
h
a
m
S
topped he
a
der files including
sta
t
e
.
h
commit
|
commitdiff
|
tree
2017-01-23
Da
v
id v
a
n der S
p
oel
Added reference fo
r
dihedr
a
l
function in O
P
LS
.
commit
|
commitdiff
|
tree
2017-01-22
Mark Abraha
m
F
ixed
gmx rmsf -q -oq
.
commit
|
commitdiff
|
tree
2017-01-21
Mark
A
braham
Remove
d
init
_
st
a
t
e
commit
|
commitdiff
|
tree
2017-01-20
Berk Hess
Disallow overwriti
n
g of dihedral
t
ype 9
commit
|
commitdiff
|
tree
2017-01-19
Aleks
e
i Iupinov
PME B-Spl
i
n
e
moduli comp
u
tation unit test
commit
|
commitdiff
|
tree
2017-01-19
Berk Hess
Fix PME
order
a
n
d grid size checks
commit
|
commitdiff
|
tree
2017-01-18
Roland Schulz
Add AlignedArray
commit
|
commitdiff
|
tree
2017-01-14
Ma
r
k Abraham
Me
r
g
e
branch
r
elease-2
0
1
6
commit
|
commitdiff
|
tree
2017-01-06
Mark Abraham
Do
c
ument I
S
e
rializer
cl
a
ss
commit
|
commitdiff
|
tree
2017-01-05
R
o
la
n
d
Schu
l
z
F
i
x unitialized memory access
commit
|
commitdiff
|
tree
2017-01-04
Mark A
b
raham
Stop tr
y
ing to
u
s
e objdump --re
l
oc on Mac
commit
|
commitdiff
|
tree
2017-01-04
M
ark Abraham
Fix documentati
o
n of OptionsVisitor
commit
|
commitdiff
|
tree
2017-01-03
Mar
k
A
b
raham
Merge b
r
an
c
h
rele
a
se-5-1 i
n
to re
l
ease-
2
016
commit
|
commitdiff
|
tree
2016-12-20
Mark Abraham
Corr
e
cted do
c
umentati
o
n a
b
ou
t
eigenva
l
ue
h
a
ndli
n
g
commit
|
commitdiff
|
tree
2016-12-20
Mark
A
braha
m
Sanitize some include h
e
ad
e
rs
commit
|
commitdiff
|
tree
2016-12-20
Mark
A
bra
h
am
Merge branc
h
release-2016
commit
|
commitdiff
|
tree
2016-12-10
Teemu Mur
t
o
l
a
Build sc
r
i
pt
s
for improved
rel
e
ase workf
l
ow
commit
|
commitdiff
|
tree
2016-12-09
Mark
A
b
r
aham
Remove nxframe fr
o
m
t
_
t
rxs
t
a
tus
commit
|
commitdiff
|
tree
2016-12-09
Szi
l
árd Pá
l
l
Turn off hwloc support w
h
en s
t
a
t
ic li
b
found
commit
|
commitdiff
|
tree
2016-12-08
Ber
k
Hess
Made mdrun -pforce
t
erminate
w
it
h
non-finit
e
f
o
rc
e
s
commit
|
commitdiff
|
tree
2016-12-08
Teemu Mur
t
ola
F
i
x
possible memory er
r
or with long
s
e
lections
commit
|
commitdiff
|
tree
2016-12-08
Mark Abraham
Cons
o
lidate f
i
les su
p
porting TNG file I/O
commit
|
commitdiff
|
tree
2016-12-07
Mark
Abr
a
ham
Me
r
ge branch release-2016
commit
|
commitdiff
|
tree
2016-12-07
D
avi
d
v
a
n der Spo
e
l
Co
u
ple of new quotes
commit
|
commitdiff
|
tree
2016-12-07
Teemu M
u
rtola
Fix
use of position var
i
a
b
les with plus/merge
commit
|
commitdiff
|
tree
2016-12-07
Mark Abraham
Fi
x
memory
handling in gmx dump of TN
G
fi
l
es
commit
|
commitdiff
|
tree
2016-12-05
M
a
rk Ab
r
aham
Remove
undue na
r
rowing of integer in TNG reading
commit
|
commitdiff
|
tree
2016-12-01
Mark Abr
a
ham
F
ix minor trjco
n
v
b
ug
commit
|
commitdiff
|
tree
2016-11-24
Ber
k
H
ess
Ch
a
nge
s
pline modu
l
i calcu
l
ati
o
n
to double
commit
|
commitdiff
|
tree
2016-11-16
Carst
e
n Ku
t
zn
e
r
Increased the d
e
fault reset step to 1
5
00 in
g
mx tune_pme
commit
|
commitdiff
|
tree
2016-11-16
Mark Abraham
Remo
v
e unimplemen
t
ed gm
x
trjcat -
v
el
commit
|
commitdiff
|
tree
2016-11-08
Dan Horák
Fix x86
c
o
nditional
commit
|
commitdiff
|
tree
2016-11-01
Al
e
ksei Iupinov
Re
m
o
v
e
i
matrix
type
a
nd related
u
nus
e
d/erroneou
s
cod
e
commit
|
commitdiff
|
tree
2016-10-31
Mark Abr
a
ham
M
e
rge branch
release
-
2016
commit
|
commitdiff
|
tree
2016-10-31
Mark Abraham
M
e
rge branch
r
e
l
e
ase-2016
commit
|
commitdiff
|
tree
2016-10-28
Mark Abr
a
h
am
Bumped
v
e
r
si
o
n to
prepare
f
or nex
t
p
a
tch release
commit
|
commitdiff
|
tree
2016-10-28
M
ark Abraham
Vers
i
on
2016
.
1
commit
|
commitdiff
|
tree
2016-10-28
B
e
rk
H
ess
D
LB can now turn
o
ff, when
s
lower
commit
|
commitdiff
|
tree
2016-10-28
Szilárd Páll
GPU-related a
d
ditions to
t
he i
n
st
a
ll/user guide
commit
|
commitdiff
|
tree
2016-10-28
Berk Hess
Fix D
L
B
t
iming with
C
UDA and O
p
e
nCL
commit
|
commitdiff
|
tree
2016-10-27
Szil
á
rd
P
áll
Mak
e
-cl-fast-relaxe
d
-
m
ath default
commit
|
commitdiff
|
tree
2016-10-21
Mark Abraham
U
p
da
t
e install
guide
commit
|
commitdiff
|
tree
2016-10-21
Mark Abr
a
ham
Update
c
ppc
h
eck s
u
pport to 1
.
7
6
.
1
commit
|
commitdiff
|
tree
2016-10-19
Teemu Murtola
Serializati
o
n
support for KeyValueTree
commit
|
commitdiff
|
tree
2016-10-19
Mar
k
Abraham
Upgrade covera
g
e
matrix
.
commit
|
commitdiff
|
tree
2016-10-18
M
a
r
k A
b
r
aham
Fix S
I
MD suggestion for VMX
commit
|
commitdiff
|
tree
2016-10-17
Erik Lindahl
Ne
w
class
e
s for spline interpolati
o
n
tables
commit
|
commitdiff
|
tree
2016-10-16
Teemu Murt
o
la
Improv
e
d error
h
andling for KeyValueTree o
p
erati
o
n
s
commit
|
commitdiff
|
tree
2016-10-14
Tee
m
u Murtola
Us
e
gmx_mtop_t
i
n
s
e
lect
i
on
s
,
p
art
2
commit
|
commitdiff
|
tree
2016-10-13
Teemu M
u
rtola
Add back-map
p
i
n
g
t
o
K
e
yVal
u
eTree
T
r
a
nsform
commit
|
commitdiff
|
tree
2016-10-13
Teemu Murtola
Update bundled TNG
commit
|
commitdiff
|
tree
next