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Update clang-4
2017-05-14
M
a
rk
Abra
h
a
m
U
pdate
c
la
n
g-4
commit
|
commitdiff
|
tree
2017-05-14
Jus
t
i
n Lem
k
ul
Clarification
s
t
o edi
t
conf he
l
p text
.
commit
|
commitdiff
|
tree
2017-05-09
Mark Abraha
m
Merg
e
branch rel
e
a
se-2016
commit
|
commitdiff
|
tree
2017-05-09
M
ark
A
b
r
a
ham
Cleaned
up
memory us
a
ge i
n
gmx traj and trjconv
commit
|
commitdiff
|
tree
2017-04-19
B
erk Hess
Fi
x
unused SI
M
D PME
t
able kernel
commit
|
commitdiff
|
tree
2017-04-17
Mark Abraham
Minor cha
n
ge to
G
PU c
o
mpatibility reporting handling
commit
|
commitdiff
|
tree
2017-04-17
Mark
Abraham
Propose a
p
ost-su
b
mit m
a
trix
commit
|
commitdiff
|
tree
2017-04-17
Teem
u
Murtola
C
onsistent
app
r
oach for whol
e
-progr
a
m tes
t
s
commit
|
commitdiff
|
tree
2017-03-31
Mark Abraham
Merge bra
n
ch release-2016
commit
|
commitdiff
|
tree
2017-03-22
Mark Abraham
Add section to use
r
gu
i
de for ma
n
ag
i
ng simulat
i
ons
commit
|
commitdiff
|
tree
2017-03-17
M
.
Eric
I
rrga
n
g
Add an extra
verbose target for docs
commit
|
commitdiff
|
tree
2017-03-16
S
z
ilárd Páll
Print code of u
n
k
nown
O
p
enCL
e
rror
commit
|
commitdiff
|
tree
2017-03-14
Mark
Ab
r
aham
M
e
rge branc
h
relea
s
e-2016
commit
|
commitdiff
|
tree
2017-03-14
Mark Abraham
Bumped ve
r
sion to prepare f
o
r
next
p
atch rel
e
ase
commit
|
commitdiff
|
tree
2017-03-13
Ma
r
k Abra
h
am
Version 2016
.
3
commit
|
commitdiff
|
tree
2017-03-13
Mark Abraham
M
o
d
e
r
n
ize write_inpfile
commit
|
commitdiff
|
tree
2017-03-13
Mar
k
Abraham
Modern
i
z
e
r
ead_in
p
file
commit
|
commitdiff
|
tree
2017-03-13
Ake San
d
gren
Fix tune_pme detectio
n
of GPU support
commit
|
commitdiff
|
tree
2017-03-13
A
ke
S
andgren
Fix spacin
g
in tune_pme call to thr
e
ad-mpi mdrun
commit
|
commitdiff
|
tree
2017-03-09
Szilárd Pá
l
l
Fix mdrun hanging upon exit with
s
ep PME ra
n
ks
commit
|
commitdiff
|
tree
2017-03-07
Mark
A
b
raham
Fix
m
in
o
r issues
i
n
gmx tr
a
j -
a
v -af
commit
|
commitdiff
|
tree
2017-03-04
Teemu Murtola
Re
m
ove M
D
M
o
dule
s
use from
m
dl
i
b
commit
|
commitdiff
|
tree
2017-03-04
David van der Spoel
R
em
o
v
es rogue print
i
ng to xv
g
f
i
le in
g
mx
mi
n
dist
commit
|
commitdiff
|
tree
2017-03-04
Teemu
M
urtola
Spl
i
t md mo
d
ule facets to different interfaces
commit
|
commitdiff
|
tree
2017-03-04
M
ark
Abraham
Fixes for xl compilers 13
.
1
.
5
on Pow
e
r8
commit
|
commitdiff
|
tree
2017-02-20
M
ark Abraham
A
d
d
tests
f
or old gmx energy functionalit
y
commit
|
commitdiff
|
tree
2017-02-17
Mark
A
b
ra
h
am
Use g
m
x::Mutex
a
nd gmx::
l
oc
k
_guard to
fix some iss
u
e
s
commit
|
commitdiff
|
tree
2017-02-15
Mark Abraha
m
Merge branc
h
rel
e
ase
-
5
-
1
int
o
release-2016
commit
|
commitdiff
|
tree
2017-02-14
Mark Abraham
Reduc
e
compi
l
ation coupling
commit
|
commitdiff
|
tree
2017-02-10
M
a
rk Abraham
Corrected outp
u
t
of gmx do_dssp -s
c
commit
|
commitdiff
|
tree
2017-02-09
Teemu M
u
r
tola
Multi-
r
ank thread affinity tests
commit
|
commitdiff
|
tree
2017-02-09
Mark Abraham
Complete
t
he removal of s
t
ateful RNG
commit
|
commitdiff
|
tree
2017-02-09
Mark Ab
r
ah
a
m
Improved sta
t
e
_change_natoms and
used it more
commit
|
commitdiff
|
tree
2017-02-09
Teemu Murtola
Docum
e
n
t key-value t
r
ee
tra
n
sfor
m
s
and imp
r
ove c
h
ec
k
s
commit
|
commitdiff
|
tree
2017-02-08
M
ark Ab
r
aham
E
x
t
end
s
e
r
ialization to
g
mx_int64_t
commit
|
commitdiff
|
tree
2017-02-08
Teemu
M
u
r
t
ol
a
Gen
e
ric Ke
y
Valu
e
Tree b
r
oadcast
commit
|
commitdiff
|
tree
2017-02-08
Teemu
Murt
o
l
a
Gene
r
i
c gmx ch
e
ck implem
e
ntation with Ke
y
Val
u
eTree
commit
|
commitdiff
|
tree
2017-02-08
Teemu Murtola
Generic gmx dump
i
m
plementation fo
r
KeyValu
e
Tree
commit
|
commitdiff
|
tree
2017-02-08
T
e
emu Murto
l
a
Generic tpr handl
i
ng fo
r
electric f
i
eld
commit
|
commitdiff
|
tree
2017-02-08
Aleksei Iupinov
PME
f
orce gathe
r
ing
tests
commit
|
commitdiff
|
tree
2017-02-08
Alekse
i
Iupinov
Fix inv
a
lid tricli
n
ic box in t
h
e PME test data
commit
|
commitdiff
|
tree
2017-02-08
Mark Abraham
Give MDModules r
e
sp
o
nsibil
i
ty for option ha
n
dling
commit
|
commitdiff
|
tree
2017-02-07
Vedran Miletić
Doc
u
ment ru
n
n
ing Clang st
a
tic analyzer manually
commit
|
commitdiff
|
tree
2017-02-07
Mark Abraha
m
Merge
bra
n
ch release-2016
commit
|
commitdiff
|
tree
2017-02-07
M
a
rk Abraham
B
ump
e
d ve
r
s
io
n
to prepa
r
e
for next patch r
e
le
a
se
commit
|
commitdiff
|
tree
2017-02-07
Mark Abra
h
am
Version 2016
.
2
commit
|
commitdiff
|
tree
2017-02-07
Berk Hess
Add mdp option che
c
k with dec
o
upl
e
d m
o
d
e
s
commit
|
commitdiff
|
tree
2017-02-05
Mark Abr
a
ham
Merge branc
h
release-5-1
into rele
a
se-
2
016
commit
|
commitdiff
|
tree
2017-02-03
Mark
Abraham
R
emove t
y
p
e
d
e
f s
t
r
uct in so
m
e m
d
t
y
pes files
commit
|
commitdiff
|
tree
2017-01-31
Mark
A
braham
Merge b
r
anc
h
release-5-1 into r
e
lease-201
6
commit
|
commitdiff
|
tree
2017-01-24
Alekse
i
Iupinov
PM
E
spline comp
u
tation and charge spreading tests
commit
|
commitdiff
|
tree
2017-01-24
Szilárd Páll
R
emove unused argument in GP
U
k
e
rnels
commit
|
commitdiff
|
tree
2017-01-24
Aleksei Iup
i
n
o
v
Add c
o
nst qualifier to some P
M
E spre
a
d argumen
t
s
commit
|
commitdiff
|
tree
2017-01-23
Ma
r
k Abraham
Stopped he
a
der files inclu
d
ing
state
.
h
commit
|
commitdiff
|
tree
2017-01-23
David van der Spo
e
l
Added
r
e
fer
e
nc
e
for dihe
d
ra
l
func
t
ion in OPLS
.
commit
|
commitdiff
|
tree
2017-01-22
M
a
r
k A
b
raha
m
Fixed gmx rmsf -q -oq
.
commit
|
commitdiff
|
tree
2017-01-21
Mark Ab
r
ah
a
m
Removed init_sta
t
e
commit
|
commitdiff
|
tree
2017-01-20
Berk Hess
D
i
sallo
w
overwriting of
d
ihe
d
r
a
l t
y
pe 9
commit
|
commitdiff
|
tree
2017-01-19
Alek
s
ei Iupinov
PME B-
S
pline
moduli computation unit
test
commit
|
commitdiff
|
tree
2017-01-19
Berk
H
ess
Fix PME
o
rder and grid si
z
e checks
commit
|
commitdiff
|
tree
2017-01-18
R
o
land Schu
l
z
Ad
d
Alig
n
edAr
r
ay
commit
|
commitdiff
|
tree
2017-01-14
Ma
r
k Abraham
Merge branch release-2016
commit
|
commitdiff
|
tree
2017-01-06
Ma
r
k Abraham
Document
I
Serializer class
commit
|
commitdiff
|
tree
2017-01-05
Roland Schulz
F
i
x unitial
i
zed m
e
mory access
commit
|
commitdiff
|
tree
2017-01-04
Mark Abraham
Stop trying to use objdump
-
-reloc o
n
Mac
commit
|
commitdiff
|
tree
2017-01-04
Mark Abraham
Fix d
o
cumentation of OptionsVisitor
commit
|
commitdiff
|
tree
2017-01-03
Mar
k
Abrah
a
m
M
erge
bran
c
h release-5-1
in
t
o release-2016
commit
|
commitdiff
|
tree
2016-12-20
Mark Abraham
Co
r
rected docume
n
tati
o
n about eigenvalue h
a
n
d
ling
commit
|
commitdiff
|
tree
2016-12-20
Mar
k
Ab
r
a
h
am
San
i
tize some
include header
s
commit
|
commitdiff
|
tree
2016-12-20
Mark Abrah
a
m
Merge branch release-20
1
6
commit
|
commitdiff
|
tree
2016-12-10
T
e
emu Mu
r
tola
Build scripts fo
r
improv
e
d release workflow
commit
|
commitdiff
|
tree
2016-12-09
Mark A
b
raham
Remove nxframe
f
rom t_trxstatus
commit
|
commitdiff
|
tree
2016-12-09
Szilá
r
d Páll
Turn o
f
f hwloc support when st
a
tic lib found
commit
|
commitdiff
|
tree
2016-12-08
B
erk Hess
Made mdrun
-
pforce terminate
w
ith non-fi
n
i
te forces
commit
|
commitdiff
|
tree
2016-12-08
Tee
m
u Murtola
Fi
x
possible memory error with long selection
s
commit
|
commitdiff
|
tree
2016-12-08
Mark Abraham
Cons
o
lidate files supp
o
rting TNG f
i
le I/O
commit
|
commitdiff
|
tree
2016-12-07
M
a
rk Abraham
Merge br
a
nch rele
a
se-2016
commit
|
commitdiff
|
tree
2016-12-07
David van der Spoel
C
o
up
l
e of new quotes
commit
|
commitdiff
|
tree
2016-12-07
Teem
u
Murt
o
la
F
ix use of
position var
i
ables with plus/merge
commit
|
commitdiff
|
tree
2016-12-07
Mark Abra
h
a
m
Fi
x
m
e
mor
y
handling in gmx dum
p
of TNG files
commit
|
commitdiff
|
tree
2016-12-05
Mark Abraham
Remove und
u
e n
a
rrowin
g
of i
n
t
eger in TNG reading
commit
|
commitdiff
|
tree
2016-12-01
M
ark Abraham
Fix m
i
nor
t
r
j
conv b
u
g
commit
|
commitdiff
|
tree
2016-11-24
Berk He
s
s
C
hange s
p
line moduli calculation to doubl
e
commit
|
commitdiff
|
tree
2016-11-16
C
arsten Ku
t
zner
I
ncreased the defa
u
lt reset step to 1500
in g
m
x tune_pme
commit
|
commitdiff
|
tree
2016-11-16
Mark Abraham
Re
m
o
ve u
n
im
p
lemented gmx trjcat
-
vel
commit
|
commitdiff
|
tree
2016-11-08
Dan Horák
Fix
x86 conditional
commit
|
commitdiff
|
tree
2016-11-01
Aleksei I
u
p
inov
R
e
move imatrix type and rela
t
ed
u
nused/erroneous code
commit
|
commitdiff
|
tree
2016-10-31
M
a
r
k Abraham
Merge branch
r
e
l
ease-2016
commit
|
commitdiff
|
tree
2016-10-31
Mark Ab
r
a
h
am
M
e
rge bran
c
h
r
eleas
e
-2016
commit
|
commitdiff
|
tree
2016-10-28
M
ar
k
Abraha
m
Bu
m
pe
d
versio
n
to prepa
r
e
for next patch r
e
lea
s
e
commit
|
commitdiff
|
tree
2016-10-28
Mark Ab
r
a
h
am
Version 2016
.
1
commit
|
commitdiff
|
tree
2016-10-28
Be
r
k Hess
DLB c
a
n now turn off, when sl
o
wer
commit
|
commitdiff
|
tree
2016-10-28
Szilárd
Páll
GP
U
-related additi
o
n
s to the install/use
r
g
ui
d
e
commit
|
commitdiff
|
tree
2016-10-28
Berk Hess
Fix DLB timing
wi
t
h CUDA and Ope
n
CL
commit
|
commitdiff
|
tree
2016-10-27
Szil
á
r
d
Páll
Make -c
l
-fast-relaxed-math
d
e
f
ault
commit
|
commitdiff
|
tree
2016-10-21
Mark Abra
h
am
Updat
e
i
n
sta
l
l guide
commit
|
commitdiff
|
tree
2016-10-21
M
a
rk Abrah
a
m
Update cppcheck s
u
pport to 1
.
76
.
1
commit
|
commitdiff
|
tree
2016-10-19
Teemu Murt
o
la
Serialization supp
o
rt for K
e
yValu
e
Tree
commit
|
commitdiff
|
tree
2016-10-19
M
ark Abraha
m
Upg
r
ade coverage matrix
.
commit
|
commitdiff
|
tree
2016-10-18
Mark Abra
h
am
Fix
S
I
M
D
suggest
i
on f
o
r V
M
X
commit
|
commitdiff
|
tree
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