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Couple of new quotes
2016-12-07
D
a
vid
v
a
n
der Sp
o
e
l
C
ouple
of new quotes
commit
|
commitdiff
|
tree
2016-11-24
Berk
H
e
s
s
C
h
ang
e
spli
n
e
moduli cal
c
ul
a
tio
n
to do
u
ble
commit
|
commitdiff
|
tree
2016-11-16
Mark A
b
raham
Rem
o
v
e un
i
m
plement
e
d
gmx tr
j
cat -ve
l
commit
|
commitdiff
|
tree
2016-11-01
Al
e
k
sei Iupinov
Remove imatri
x
ty
p
e
an
d
related u
n
used/erroneous code
commit
|
commitdiff
|
tree
2016-10-31
Mark Ab
r
aham
Merge branch
release-2016
commit
|
commitdiff
|
tree
2016-10-31
Mark A
b
ra
h
am
Merge branch
r
e
le
a
se-201
6
commit
|
commitdiff
|
tree
2016-10-28
M
ark
Abr
a
ham
Bumped version to prepare for next p
a
tch release
commit
|
commitdiff
|
tree
2016-10-28
Mark Abraham
Version
2
016
.
1
commit
|
commitdiff
|
tree
2016-10-28
Berk Hess
DL
B
can now turn
o
f
f, when
s
l
ow
e
r
commit
|
commitdiff
|
tree
2016-10-28
Szilárd
P
á
l
l
G
P
U
-
r
elate
d
ad
d
itions to the i
n
stall/user gu
i
de
commit
|
commitdiff
|
tree
2016-10-28
Berk
Hess
Fi
x
DLB t
i
ming with
CUDA
a
n
d OpenCL
commit
|
commitdiff
|
tree
2016-10-27
Szilár
d
P
áll
Make -cl-
f
ast-re
l
axed-ma
t
h default
commit
|
commitdiff
|
tree
2016-10-21
Mark Abr
a
h
a
m
U
pdate
install
g
uide
commit
|
commitdiff
|
tree
2016-10-21
Mark Abr
a
h
a
m
Update cppcheck support to 1
.
7
6
.
1
commit
|
commitdiff
|
tree
2016-10-19
T
eemu Murtola
Serialization support fo
r
KeyValue
T
ree
commit
|
commitdiff
|
tree
2016-10-19
Mark Abraham
Up
g
rade c
o
verag
e
matrix
.
commit
|
commitdiff
|
tree
2016-10-18
Mark
Abraham
Fi
x
SIMD su
g
gestion for VM
X
commit
|
commitdiff
|
tree
2016-10-17
Eri
k
Lin
d
ahl
New classes for
spline
int
e
r
p
olation tab
l
e
s
commit
|
commitdiff
|
tree
2016-10-16
Teemu
Mur
t
ola
Im
p
roved e
r
ror
handl
i
ng for KeyValueTree
op
e
ratio
n
s
commit
|
commitdiff
|
tree
2016-10-14
T
eemu Murtola
U
s
e gmx_mtop_t
in
selection
s
,
p
art 2
commit
|
commitdiff
|
tree
2016-10-13
T
e
emu Mu
r
tola
A
dd bac
k
-mapp
i
ng to KeyVal
u
eT
r
eeTransform
commit
|
commitdiff
|
tree
2016-10-13
Teemu Murto
l
a
U
p
d
ate bundl
e
d TNG
commit
|
commitdiff
|
tree
2016-10-12
Te
e
mu Murtola
Use
gmx_mtop_t in
sele
c
ti
o
ns, part
1
commit
|
commitdiff
|
tree
2016-10-12
Te
e
mu Murto
l
a
Wrap sel
.
method e
v
a
l
u
at
i
on p
a
ram
e
t
e
rs to struct
commit
|
commitdiff
|
tree
2016-10-12
B
e
rk He
s
s
Fixed pri
n
t bug in gmx wham
commit
|
commitdiff
|
tree
2016-10-11
James W
.
B
a
rnett
f
i
x typo
commit
|
commitdiff
|
tree
2016-10-11
Teemu Murtola
Check atom
m
ass availabil
i
ty in
sele
c
t
i
ons
commit
|
commitdiff
|
tree
2016-10-10
Mark Abr
a
ham
Merge "Merge bran
c
h 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 Abrah
a
m
Add
s
cript for
Jenkins regressiontest
update job
commit
|
commitdiff
|
tree
2016-10-03
Mark Abraham
Me
r
ge branch relea
s
e-5-1
i
nt
o
release
-
2
0
1
6
commit
|
commitdiff
|
tree
2016-10-03
Mark Abraham
R
e
place use of deprecated re
a
ddi
r
_
r
commit
|
commitdiff
|
tree
2016-09-28
Joche
n
Hub
Fixed bug in gm
x
wham for reading
p
ul
l
x
f
iles
.
commit
|
commitdiff
|
tree
2016-09-27
David van der Spoel
Fi
x
ed script
x
plor2
g
mx
.
pl
t
o work with GMXDATA
commit
|
commitdiff
|
tree
2016-09-08
M
ark Abraham
M
e
r
ge br
a
nch release
-
5-1 i
n
to release-2016
commit
|
commitdiff
|
tree
2016-09-08
Mark Abraham
Bump
e
d patch number to p
r
epare f
o
r
f
uture 5
.
1
.
5 release
commit
|
commitdiff
|
tree
2016-09-07
Mark
A
braham
Version 5
.
1
.
4
commit
|
commitdiff
|
tree
2016-09-07
Mark Abraham
R
e
moved HIS1 f
r
om oplsa
a
a
nd cha
r
m
m de
f
ini
t
ions
commit
|
commitdiff
|
tree
2016-09-07
Erik Lindahl
Bump oldest cmake, co
m
pil
e
r a
n
d CUDA versions required
commit
|
commitdiff
|
tree
2016-09-06
Mark
A
braham
Wo
r
k ar
o
und gl
i
bc 2
.
23 wit
h
CUDA
commit
|
commitdiff
|
tree
2016-09-06
Berk Hess
Cons
o
lidate MD algorithm ato
m
set
u
p
commit
|
commitdiff
|
tree
2016-09-02
Berk Hess
Fix Parrine
l
lo-Rahman with nstpc
o
u
p
le>1
commit
|
commitdiff
|
tree
2016-08-30
Teemu Murtola
Basi
c
suppor
t
for transfor
m
ing KeyValu
e
Trees
commit
|
commitdiff
|
tree
2016-08-30
Berk Hess
Make virial reproducible
commit
|
commitdiff
|
tree
2016-08-18
Teemu Mu
r
tol
a
Chec
k
for
u
nus
e
d refdata values
commit
|
commitdiff
|
tree
2016-08-18
T
e
emu Murtola
Generic structured ke
y
-v
a
lue
t
ree
f
or options
commit
|
commitdiff
|
tree
2016-08-18
T
e
emu Murtola
Suppor
t
f
o
r non-string option value assi
g
nment
commit
|
commitdiff
|
tree
2016-08-17
Teem
u
M
urtol
a
Basic support for a
r
ray-of-structs in o
p
t
io
n
s
commit
|
commitdiff
|
tree
2016-08-17
Teemu Murtola
Generalize
and
si
m
plify option value storage
commit
|
commitdiff
|
tree
2016-08-17
Teemu
Murtol
a
Generalize o
p
tion section inter
n
a
l
s
commit
|
commitdiff
|
tree
2016-08-17
Teemu Murtola
Reimple
m
e
nt s
u
bsections in Options
commit
|
commitdiff
|
tree
2016-08-15
Mark Abra
h
am
Merge branch
release-2016
commit
|
commitdiff
|
tree
2016-08-15
Ma
r
k A
b
raham
Fixe
s
f
or BG/Q p
l
at
f
orm files and instal
l
guide
commit
|
commitdiff
|
tree
2016-08-15
Berk He
s
s
Reduce F
E
pair-list memory usage
commit
|
commitdiff
|
tree
2016-08-12
M
ark
A
b
raham
B
u
m
p number to
prepare for
first p
a
t
c
h
release
commit
|
commitdiff
|
tree
2016-08-04
Mark Abraham
Version 2016
commit
|
commitdiff
|
tree
2016-08-03
Da
v
i
d
van
d
e
r Spoel
Three new quotes
.
commit
|
commitdiff
|
tree
2016-08-03
Vedran Mil
e
ti
ć
Use only legal
characters i
n
OpenCL cache f
i
lename
commit
|
commitdiff
|
tree
2016-07-29
M
a
rk Abrah
a
m
I
m
prove handling of
g
mock
a
nd gcc6
commit
|
commitdiff
|
tree
2016-07-29
Mark Ab
r
aham
Me
r
ge branch
rel
e
a
se-5-1 into release-2016
commit
|
commitdiff
|
tree
2016-07-29
Davi
d
van
d
er
S
po
e
l
F
i
xes incorrect
charges in O
P
LS/
A
A
-L for HISD and HISE
commit
|
commitdiff
|
tree
2016-07-28
Ma
r
k
Abraham
A
d
d toolchain
f
lags for
S
S
E2 comp
i
lation
commit
|
commitdiff
|
tree
2016-07-21
Mark
A
b
r
aham
Bumped patc
h
number t
o
prepare for future 5
.
1
.
4 release
commit
|
commitdiff
|
tree
2016-07-14
Mark Abraha
m
Fix issues with using int for n
u
mber of steps
commit
|
commitdiff
|
tree
2016-07-13
Ma
r
k Abraham
Ve
r
sion 5
.
1
.
3
commit
|
commitdiff
|
tree
2016-07-12
Mark Abraham
Merge branch rele
a
se-2016
commit
|
commitdiff
|
tree
2016-07-12
Mark Abr
a
ham
Fix
t
rr
magic number reading
commit
|
commitdiff
|
tree
2016-07-11
Mark Abraham
F
i
x
g
mx mdr
u
n -membed -ntmpi -
1
commit
|
commitdiff
|
tree
2016-07-11
E
rik Lindahl
Fix membed with
p
a
rtial revert of 29943f
commit
|
commitdiff
|
tree
2016-07-11
Micha
e
l Sh
i
rts
F
i
x
for incorrect
l
y
setting ex
p
a
n
ded ense
m
b
le when
.
.
.
commit
|
commitdiff
|
tree
2016-07-11
Mark Abraham
Fix
r
egr
e
ss
i
o
ntest downl
o
ad m
d
5
sum
commit
|
commitdiff
|
tree
2016-07-09
Mark
A
braham
First 2016 rele
a
se candidate
commit
|
commitdiff
|
tree
2016-07-09
Erik
L
i
n
dahl
Hard
w
are
d
etection cle
a
n-up and pre/post-processing
commit
|
commitdiff
|
tree
2016-07-08
Jo
c
hen Hub
Updated g_wham fo
r
t
h
e
new pul
l
setup
commit
|
commitdiff
|
tree
2016-07-08
Mark Abraham
Merge bra
n
ch release-5-1
into relea
s
e-
2
016
commit
|
commitdiff
|
tree
2016-07-08
David
v
an
der Spoel
I
n
troduce fatal erro
r
for too few frames in gm
x
dos
.
commit
|
commitdiff
|
tree
2016-07-08
Ma
r
k
Abraham
Simpl
i
fy SIMD comp
i
ler flag cons
t
ructi
o
n
commit
|
commitdiff
|
tree
2016-07-08
Er
i
k Lindah
l
Add
d
etecti
o
n for
ARMv7
cycle counter
s
up
p
ort
commit
|
commitdiff
|
tree
2016-07-07
Mark
A
brah
a
m
Mov
e
consistency che
c
k for
numb
e
r of thread
s
commit
|
commitdiff
|
tree
2016-07-04
Mark Abraham
Fixes fo
r
P
o
wer7
big-endian
commit
|
commitdiff
|
tree
2016-07-04
Szi
l
árd Páll
Di
s
able N
V
IDIA JIT
c
a
che with
OpenCL
commit
|
commitdiff
|
tree
2016-06-30
Mark Abra
h
a
m
Merge branch release
-
5
-1 into rel
e
ase-2016
commit
|
commitdiff
|
tree
2016-06-29
Mark
Abraham
Refact
o
r syscon
f
che
c
king
commit
|
commitdiff
|
tree
2016-06-29
Mark Abraham
Work a
r
ound glibc 2
.
23 with CUDA
commit
|
commitdiff
|
tree
2016-06-28
Berk Hess
Pr
o
p
er
l
y reset
CUDA appli
c
a
t
ion cloc
k
s
commit
|
commitdiff
|
tree
2016-06-28
Ma
r
k
Abrah
a
m
Upd
a
te
t
o
include a gcc 6
.
1
configuration
commit
|
commitdiff
|
tree
2016-06-28
Mark Abraha
m
Fix
SIMD configu
r
ation management
commit
|
commitdiff
|
tree
2016-06-27
Mark Abraham
Rem
o
ved
u
nneces
s
ary inter-simulation signalling
commit
|
commitdiff
|
tree
2016-06-27
Berk H
e
ss
Use sysconf(
_
SC_NPROC
E
S
SORS_ONLN)
commit
|
commitdiff
|
tree
2016-06-27
Mark Abraham
Mer
g
e branch release-5-1 into
release-
2
016
commit
|
commitdiff
|
tree
2016-06-24
Berk Hess
Fix Verle
t
buffer ca
l
culation with nstlist=1
commit
|
commitdiff
|
tree
2016-06-23
Mark Abraham
M
e
rge bran
c
h rele
a
se
-
20
1
6
commit
|
commitdiff
|
tree
2016-06-23
B
erk Hess
More accurate GPU lis
t
s
p
litting
commit
|
commitdiff
|
tree
2016-06-23
M
ar
k
Abr
a
ham
A
llow u
s
e of external lmfit packag
e
commit
|
commitdiff
|
tree
2016-06-23
M
a
rk A
b
raham
Pre
v
ent use
o
f mdrun -maxh -multi
commit
|
commitdiff
|
tree
2016-06-22
Berk He
s
s
Update
d
OpenC
L
TODOList
.
txt
commit
|
commitdiff
|
tree
2016-06-22
Mark Abraham
F
i
x
configuratio
n
-time cpuin
f
o
code
commit
|
commitdiff
|
tree
2016-06-22
D
avid v
a
n d
e
r
S
po
e
l
Remove
d
spur
i
ous r_ij in forc
e
for Morse pot
e
nti
a
l
.
.
.
commit
|
commitdiff
|
tree
2016-06-22
Ma
r
k
Abrah
a
m
Merge branch
rele
a
se-
5
-1 into relea
s
e-2016
commit
|
commitdiff
|
tree
2016-06-22
Berk Hess
Ad
d
nbnxn pair-list rebala
n
ci
n
g
commit
|
commitdiff
|
tree
next