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Refactor error handling in init_gpu
2016-12-20
Mark Abraha
m
M
erge branch release-2016
commit
|
commitdiff
|
tree
2016-12-10
T
e
emu Murtola
Build scripts
f
or improved r
e
l
ease workflo
w
commit
|
commitdiff
|
tree
2016-12-09
Mark Abraham
Remove nxframe from t_trxst
a
tus
commit
|
commitdiff
|
tree
2016-12-09
Szilár
d
Páll
T
urn
of
f
hwloc support w
h
e
n
stati
c
l
ib found
commit
|
commitdiff
|
tree
2016-12-08
Berk H
e
ss
M
a
de mdrun -pforc
e
terminate with n
o
n-finite
f
o
rces
commit
|
commitdiff
|
tree
2016-12-08
Tee
m
u M
u
r
t
o
la
Fix po
s
s
i
ble memory er
r
or with long selections
commit
|
commitdiff
|
tree
2016-12-08
Mark Abraham
Cons
o
lid
a
t
e
file
s
s
u
pporting TNG
f
i
le I
/
O
commit
|
commitdiff
|
tree
2016-12-07
Mar
k
Abraham
Mer
g
e branch rele
a
se-2
0
16
commit
|
commitdiff
|
tree
2016-12-07
David van
d
er Spo
e
l
Couple of n
e
w quot
e
s
commit
|
commitdiff
|
tree
2016-12-07
Teem
u
M
urtol
a
Fix
u
se o
f
p
o
si
t
i
on variable
s
with plus/merge
commit
|
commitdiff
|
tree
2016-12-07
Mark Abraha
m
Fi
x
memory handling
i
n gmx du
m
p of TNG files
commit
|
commitdiff
|
tree
2016-12-05
Ma
r
k
Abraham
R
e
move un
d
ue narrowing of
i
nteger in TNG
r
e
a
d
ing
commit
|
commitdiff
|
tree
2016-12-01
Ma
r
k Ab
r
aham
Fix
m
i
n
or trjconv bug
commit
|
commitdiff
|
tree
2016-11-24
Berk Hess
Change sp
l
ine moduli
c
alcula
t
ion to double
commit
|
commitdiff
|
tree
2016-11-16
Carsten Kutzner
Increa
s
e
d
the
d
ef
a
ult reset s
t
ep to
1
5
0
0 in gmx tune
_
pme
commit
|
commitdiff
|
tree
2016-11-16
Mark Abr
a
ham
Remove u
n
implemented gmx tr
j
cat -vel
commit
|
commitdiff
|
tree
2016-11-08
Dan Hor
á
k
Fix x86 condi
t
ional
commit
|
commitdiff
|
tree
2016-11-01
A
l
eksei
I
u
pinov
Remove im
a
tri
x
type an
d
r
e
l
a
ted unused/erroneou
s
code
commit
|
commitdiff
|
tree
2016-10-31
Mar
k
Ab
r
a
ham
Merge branc
h
release-2016
commit
|
commitdiff
|
tree
2016-10-31
Mark
Abraham
Merge bran
c
h r
e
le
a
se-2016
commit
|
commitdiff
|
tree
2016-10-28
Mar
k
Abraham
Bu
m
ped v
e
rsi
o
n
to
p
r
epare
f
o
r
n
e
x
t
pa
t
ch release
commit
|
commitdiff
|
tree
2016-10-28
Mark Abrah
a
m
V
e
rsion
2016
.
1
commit
|
commitdiff
|
tree
2016-10-28
Berk
H
ess
DLB can now turn off, when slower
commit
|
commitdiff
|
tree
2016-10-28
Szilárd
Páll
GPU-re
l
a
t
e
d
additions to the
i
nstall/user gu
i
de
commit
|
commitdiff
|
tree
2016-10-28
Berk
H
e
s
s
Fix DLB timing wit
h
CUDA
a
nd OpenCL
commit
|
commitdiff
|
tree
2016-10-27
Szilá
r
d Páll
Ma
k
e -cl-fast-relaxed-
m
ath default
commit
|
commitdiff
|
tree
2016-10-21
Mark Abra
h
am
Up
d
ate install
g
uide
commit
|
commitdiff
|
tree
2016-10-21
M
a
r
k
Abraham
Update cpp
c
heck support to 1
.
76
.
1
commit
|
commitdiff
|
tree
2016-10-19
T
e
e
m
u
Murtola
Serial
i
zati
o
n
s
u
pport for KeyValueTree
commit
|
commitdiff
|
tree
2016-10-19
Mark
A
b
r
a
ham
Upgr
a
de
coverage matr
i
x
.
commit
|
commitdiff
|
tree
2016-10-18
Mark Abraham
Fix
SIM
D
su
g
gestion for VMX
commit
|
commitdiff
|
tree
2016-10-17
Erik Lindahl
N
ew classes for sp
l
ine interpol
a
t
ion tables
commit
|
commitdiff
|
tree
2016-10-16
Te
e
m
u
Murtola
Improved er
r
o
r
h
a
n
d
ling for Ke
y
ValueTree operations
commit
|
commitdiff
|
tree
2016-10-14
T
e
emu Murtola
U
s
e gmx_mtop_t in selecti
o
ns
,
part
2
commit
|
commitdiff
|
tree
2016-10-13
Teemu Murt
o
la
Ad
d
back-map
p
ing to KeyVal
u
e
TreeTransfor
m
commit
|
commitdiff
|
tree
2016-10-13
Tee
m
u
M
u
r
tola
U
p
d
ate bundle
d
TNG
commit
|
commitdiff
|
tree
2016-10-12
T
e
emu Murtola
Use
gmx_mtop_
t
in selection
s
, part 1
commit
|
commitdiff
|
tree
2016-10-12
Teemu Mu
r
tola
W
rap sel
.
meth
o
d evalu
a
t
i
o
n parameters to s
t
ruct
commit
|
commitdiff
|
tree
2016-10-12
Be
r
k
Hess
F
i
xed pr
i
nt bug
in gmx wham
commit
|
commitdiff
|
tree
2016-10-11
Jam
e
s
W
.
Barnet
t
f
i
x typo
commit
|
commitdiff
|
tree
2016-10-11
T
eemu Murtola
Check at
o
m mass av
a
ila
b
ility in
sel
e
ct
i
ons
commit
|
commitdiff
|
tree
2016-10-10
M
a
rk Abraham
Merge "Mer
g
e
branch release-2016"
commit
|
commitdiff
|
tree
2016-10-09
Mar
k
Ab
r
ah
a
m
M
e
r
ge br
a
nch release-2016
commit
|
commitdiff
|
tree
2016-10-07
Mark Abra
h
am
Add sc
r
i
pt for
Jenkins
re
g
ression
t
est
update job
commit
|
commitdiff
|
tree
2016-10-06
C
ar
l
o Camilloni
Alw
a
ys
u
pdate
mdatoms when
d
oing energy mini
m
is
a
tion
commit
|
commitdiff
|
tree
2016-10-03
Ma
r
k
A
b
r
ah
a
m
M
e
rge branch r
e
leas
e
-5-1 into
r
elease-20
1
6
commit
|
commitdiff
|
tree
2016-10-03
Mark Abra
h
a
m
Replace use of dep
r
ecated
r
e
a
ddir
_
r
commit
|
commitdiff
|
tree
2016-09-28
Joch
e
n Hub
Fixed bug in gmx wham for
readin
g
p
u
llx
f
i
les
.
commit
|
commitdiff
|
tree
2016-09-27
David van der Spo
e
l
F
ixe
d
script xplor2
g
mx
.
pl to work
w
ith G
M
XDATA
commit
|
commitdiff
|
tree
2016-09-08
Ma
r
k Abra
h
am
Me
r
ge br
a
nch r
e
lease-5-1 into release-20
1
6
commit
|
commitdiff
|
tree
2016-09-08
Mark
Abraham
Bumped patch number to p
r
epa
r
e for future
5
.
1
.
5 release
commit
|
commitdiff
|
tree
2016-09-07
Mark Abraham
Version 5
.
1
.
4
commit
|
commitdiff
|
tree
2016-09-07
Mark Abra
h
am
Rem
o
ved HIS1 from oplsa
a
an
d
charmm definitions
commit
|
commitdiff
|
tree
2016-09-07
Erik Lindahl
B
ump
oldest cmake, compiler and
C
UDA versions required
commit
|
commitdiff
|
tree
2016-09-06
Mark Ab
r
ah
a
m
Wo
r
k
a
round gl
i
bc 2
.
23 w
i
t
h
C
UDA
commit
|
commitdiff
|
tree
2016-09-06
B
e
r
k
Hess
Consolidate MD algorithm atom setup
commit
|
commitdiff
|
tree
2016-09-02
Berk Hess
Fix Parrinello
-
Rahman
w
ith
nstpcouple>1
commit
|
commitdiff
|
tree
2016-08-30
Teemu
M
u
rtola
Basic support for t
r
a
nsf
o
rming KeyV
a
lueTrees
commit
|
commitdiff
|
tree
2016-08-30
Ber
k
Hess
Make
v
irial reproducibl
e
commit
|
commitdiff
|
tree
2016-08-18
Teemu
M
urtola
C
heck for
u
n
u
sed re
f
data values
commit
|
commitdiff
|
tree
2016-08-18
T
e
emu M
u
rtola
Generic struc
t
ured
k
ey-v
a
l
u
e
tree for options
commit
|
commitdiff
|
tree
2016-08-18
Teemu Murtola
Support for non
-
string option value assignm
e
nt
commit
|
commitdiff
|
tree
2016-08-17
Teemu M
u
rtola
Basic
s
uppo
r
t
f
or array-of-s
t
r
u
cts in opt
i
o
ns
commit
|
commitdiff
|
tree
2016-08-17
T
eemu M
u
rtola
Generalize an
d
simplify
opt
i
on
v
alue storage
commit
|
commitdiff
|
tree
2016-08-17
Te
e
mu Murto
l
a
Generalize op
t
ion s
e
ction
i
nterna
l
s
commit
|
commitdiff
|
tree
2016-08-17
Teemu Mu
r
tol
a
Re
i
mple
m
ent subsections i
n
Options
commit
|
commitdiff
|
tree
2016-08-15
Mar
k
Abraham
M
e
rge bran
c
h release-2016
commit
|
commitdiff
|
tree
2016-08-15
Mark
A
braha
m
Fixes for BG/Q platfor
m
files and ins
t
all guide
commit
|
commitdiff
|
tree
2016-08-15
Berk Hess
Reduce F
E
pair-lis
t
memory usage
commit
|
commitdiff
|
tree
2016-08-12
Mark Abr
a
ham
Bump number t
o
p
r
e
pa
r
e for f
i
rs
t
patch releas
e
commit
|
commitdiff
|
tree
2016-08-04
Mark Abraham
Versi
o
n
2
0
16
commit
|
commitdiff
|
tree
2016-08-03
David
v
a
n
der Sp
o
el
Thre
e
new quotes
.
commit
|
commitdiff
|
tree
2016-08-03
Vedran Miletić
Use only legal charac
t
ers in O
p
en
C
L
cache filename
commit
|
commitdiff
|
tree
2016-07-29
Mark
Abr
a
ham
Improve
h
a
ndling of gmock and gcc6
commit
|
commitdiff
|
tree
2016-07-29
Mark Abrah
a
m
Merge bran
c
h
release-5-1 into
r
elease-2016
commit
|
commitdiff
|
tree
2016-07-29
David
van de
r
Sp
o
el
Fi
x
es incor
r
ect
charges in OPLS/
A
A-L for HISD and HISE
commit
|
commitdiff
|
tree
2016-07-28
Ma
r
k Abraham
Add toolchain fla
g
s for SSE2 compilation
commit
|
commitdiff
|
tree
2016-07-21
Mar
k
Abrah
a
m
B
u
m
p
ed patch number to prepare fo
r
future 5
.
1
.
4 relea
s
e
commit
|
commitdiff
|
tree
2016-07-14
Mark Abraham
Fix issues
w
i
t
h us
i
ng int for number of steps
commit
|
commitdiff
|
tree
2016-07-13
Ma
r
k Ab
r
ah
a
m
Ve
r
s
i
on
5
.
1
.
3
commit
|
commitdiff
|
tree
2016-07-12
M
a
r
k
Ab
r
aham
Merge bra
n
c
h
re
l
e
a
se-2016
commit
|
commitdiff
|
tree
2016-07-12
M
a
rk
A
braham
F
i
x trr mag
i
c number re
a
ding
commit
|
commitdiff
|
tree
2016-07-11
Mark
A
braham
F
i
x gmx mdrun -membed -ntmpi -
1
commit
|
commitdiff
|
tree
2016-07-11
E
r
ik Lindahl
Fix membed with
p
a
r
tial rev
e
rt of 29943f
commit
|
commitdiff
|
tree
2016-07-11
Michae
l
Shir
t
s
Fix for incorre
c
t
ly set
t
ing expanded ensem
b
le when
.
.
.
commit
|
commitdiff
|
tree
2016-07-11
Mark Abraham
Fix
regressiontest down
l
oad
m
d5sum
commit
|
commitdiff
|
tree
2016-07-09
Ma
r
k Abraham
F
i
rst 2016 release can
d
id
a
t
e
commit
|
commitdiff
|
tree
2016-07-09
Eri
k
Lind
a
hl
Hard
w
are detect
i
on c
l
ean-up and pre/post-processing
commit
|
commitdiff
|
tree
2016-07-08
Jochen H
u
b
Update
d
g_wham for th
e
n
e
w pull setup
commit
|
commitdiff
|
tree
2016-07-08
Mark Abraha
m
Merge bra
n
ch release
-
5-1
into release-20
1
6
commit
|
commitdiff
|
tree
2016-07-08
David van der Spo
e
l
I
ntroduce f
a
tal err
o
r for t
o
o few
frames in gmx dos
.
commit
|
commitdiff
|
tree
2016-07-08
Ma
r
k
Abraham
S
i
mpl
i
f
y S
I
MD compiler
flag
construc
t
i
on
commit
|
commitdiff
|
tree
2016-07-08
Erik Lindahl
Add
d
etection for
A
RMv7 c
y
cle coun
t
er s
u
pport
commit
|
commitdiff
|
tree
2016-07-07
Mark Abrah
a
m
Move consistency che
c
k for number of threads
commit
|
commitdiff
|
tree
2016-07-04
Mark Abraha
m
Fixes for Power7
b
ig-endian
commit
|
commitdiff
|
tree
2016-07-04
Szilárd
Páll
Disable NVI
D
IA JIT cac
h
e
with OpenCL
commit
|
commitdiff
|
tree
2016-06-30
Ma
r
k Abr
a
ham
Me
r
ge b
r
anch release-5-1 into release-2016
commit
|
commitdiff
|
tree
2016-06-29
Mark Abra
h
am
Refac
t
or sysconf
checking
commit
|
commitdiff
|
tree
2016-06-29
Mar
k
A
b
rah
a
m
Work
ar
o
und glibc 2
.
23 with CUDA
commit
|
commitdiff
|
tree
2016-06-28
Be
r
k Hess
Properly
r
eset
CUDA ap
p
lication
c
locks
commit
|
commitdiff
|
tree
next