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Stop using hwinfo_g for reporting code
2017-01-23
Mark Abraham
Sto
p
p
e
d header
files incl
u
di
n
g
s
tate
.
h
commit
|
commitdiff
|
tree
2017-01-23
Da
v
id v
a
n der Spoel
Added referenc
e
for
dihedral functi
o
n in O
P
L
S
.
commit
|
commitdiff
|
tree
2017-01-22
Mark Abrah
a
m
Fix
e
d
g
mx r
m
sf -q
-oq
.
commit
|
commitdiff
|
tree
2017-01-21
Mark Abraham
Removed init
_
state
commit
|
commitdiff
|
tree
2017-01-20
Ber
k
Hes
s
Dis
a
l
low over
w
riting of dihed
r
al type 9
commit
|
commitdiff
|
tree
2017-01-19
Alek
s
ei Iup
i
no
v
PME B-
S
p
l
ine m
o
duli computation uni
t
test
commit
|
commitdiff
|
tree
2017-01-19
Berk Hess
Fix PME order and grid size ch
e
cks
commit
|
commitdiff
|
tree
2017-01-18
Roland
S
chulz
Add
A
l
i
gnedArr
a
y
commit
|
commitdiff
|
tree
2017-01-14
Mark Abraham
Merge
branch
r
elease-2016
commit
|
commitdiff
|
tree
2017-01-06
Mark
Abraham
D
o
cument IS
e
riali
z
er cl
a
ss
commit
|
commitdiff
|
tree
2017-01-05
Roland Schulz
Fix unitializ
e
d memory acces
s
commit
|
commitdiff
|
tree
2017-01-04
Mark Abr
a
ham
Sto
p
trying
t
o us
e
o
b
jdum
p
--r
e
lo
c
on Mac
commit
|
commitdiff
|
tree
2017-01-04
Mark Abraham
Fix documen
t
ation o
f
OptionsVisitor
commit
|
commitdiff
|
tree
2017-01-03
Mark Ab
r
aham
Merge branch release-5-1 into release
-
2016
commit
|
commitdiff
|
tree
2016-12-20
Mark
A
braham
Corrected documen
t
atio
n
abo
u
t eigenva
l
u
e
h
andling
commit
|
commitdiff
|
tree
2016-12-20
Mar
k
A
braham
S
anitize
some
inclu
d
e headers
commit
|
commitdiff
|
tree
2016-12-20
Mark A
b
r
a
h
a
m
Merge branch release
-
2
016
commit
|
commitdiff
|
tree
2016-12-10
Tee
m
u
M
u
r
tola
Build
scr
i
pts for improved re
l
eas
e
work
f
low
commit
|
commitdiff
|
tree
2016-12-09
Mark
A
braham
Remove nxfram
e
from t_t
r
xs
t
atu
s
commit
|
commitdiff
|
tree
2016-12-09
Szilá
r
d
Páll
Turn off h
w
lo
c
support whe
n
st
a
ti
c
lib
f
ound
commit
|
commitdiff
|
tree
2016-12-08
B
erk
H
ess
Made mdrun -p
f
o
r
c
e
ter
m
i
nate
with non-finite forces
commit
|
commitdiff
|
tree
2016-12-08
Teemu
M
urtola
F
i
x pos
s
ible mem
o
r
y
error with lon
g
s
e
le
c
tions
commit
|
commitdiff
|
tree
2016-12-08
Mark A
b
raham
Consolidate fi
l
es
s
u
p
porting TNG file I/O
commit
|
commitdiff
|
tree
2016-12-07
M
a
rk
A
braham
Me
r
ge b
r
anch release
-
2016
commit
|
commitdiff
|
tree
2016-12-07
David van der Spoel
Couple o
f
ne
w
quotes
commit
|
commitdiff
|
tree
2016-12-07
Teemu Murtola
Fix use of
po
s
iti
o
n v
a
riables
wit
h
plus
/
merge
commit
|
commitdiff
|
tree
2016-12-07
Ma
r
k
Abraham
Fix memory handling in gmx
d
ump
of T
N
G
files
commit
|
commitdiff
|
tree
2016-12-05
Mark Abra
h
a
m
Remove undue nar
r
owing of integer
i
n TNG reading
commit
|
commitdiff
|
tree
2016-12-01
Mar
k
Abraham
Fix mi
n
or trjconv bug
commit
|
commitdiff
|
tree
2016-11-24
Ber
k
H
ess
Change
s
p
line mod
u
li calculation
t
o double
commit
|
commitdiff
|
tree
2016-11-16
Car
s
ten Kutzne
r
Increased the default reset
s
t
ep to 1500
in
g
mx tune_pm
e
commit
|
commitdiff
|
tree
2016-11-16
Mark Abraham
Remove unimpl
e
mented gmx trjcat -vel
commit
|
commitdiff
|
tree
2016-11-08
Dan
H
orák
F
i
x x86 cond
i
ti
o
n
a
l
commit
|
commitdiff
|
tree
2016-11-01
Aleksei
Iupinov
Remove i
m
at
r
ix type and rela
t
ed
u
n
used
/
erroneous code
commit
|
commitdiff
|
tree
2016-10-31
Mark Abraham
Merge branch relea
s
e-2016
commit
|
commitdiff
|
tree
2016-10-31
M
a
rk Abraha
m
Merge b
r
a
n
ch release-201
6
commit
|
commitdiff
|
tree
2016-10-28
Mark Abraha
m
Bumped version t
o
prepare
f
o
r next patch release
commit
|
commitdiff
|
tree
2016-10-28
Mark Ab
r
aha
m
Ver
s
ion 2
0
16
.
1
commit
|
commitdiff
|
tree
2016-10-28
Berk Hess
DLB can now turn off, when slower
commit
|
commitdiff
|
tree
2016-10-28
Szilár
d
Páll
GPU-rel
a
ted ad
d
itions to t
h
e install/
u
ser
g
u
i
de
commit
|
commitdiff
|
tree
2016-10-28
Berk Hess
Fix DLB timing wi
t
h C
U
DA
a
nd Op
e
nCL
commit
|
commitdiff
|
tree
2016-10-27
Szi
l
á
rd
Páll
Make -cl-fast-r
e
laxed-math defau
l
t
commit
|
commitdiff
|
tree
2016-10-21
M
a
rk Abraham
U
pdat
e
inst
a
l
l guide
commit
|
commitdiff
|
tree
2016-10-21
M
a
rk Abra
h
am
Update cppcheck support to 1
.
76
.
1
commit
|
commitdiff
|
tree
2016-10-19
Te
e
mu
M
urtola
Serialization support
f
or
Key
V
alueTree
commit
|
commitdiff
|
tree
2016-10-19
M
ark
A
braham
Upgrade cover
a
ge mat
r
i
x
.
commit
|
commitdiff
|
tree
2016-10-18
Mark Abraham
Fix SIMD su
g
gest
i
on
f
or VMX
commit
|
commitdiff
|
tree
2016-10-17
Erik Lindahl
New classes f
o
r spline
i
nterpol
a
ti
o
n
ta
b
les
commit
|
commitdiff
|
tree
2016-10-16
Teemu Murtola
Improved error handling fo
r
Ke
y
ValueTree operations
commit
|
commitdiff
|
tree
2016-10-14
Teemu Mur
t
ola
Use
g
mx_mt
o
p
_
t
in selections, part 2
commit
|
commitdiff
|
tree
2016-10-13
T
eemu Mu
r
tola
Ad
d
bac
k
-
mapping t
o
Ke
y
ValueTreeTransform
commit
|
commitdiff
|
tree
2016-10-13
Te
e
mu Murto
l
a
Update bu
n
dled TNG
commit
|
commitdiff
|
tree
2016-10-12
Teemu
M
urtol
a
Use gmx_mt
o
p_t in sele
c
ti
o
ns, pa
r
t
1
commit
|
commitdiff
|
tree
2016-10-12
Teemu
Mur
t
ola
W
r
ap
sel
.
method eval
u
a
t
ion paramet
e
r
s
to st
r
uct
commit
|
commitdiff
|
tree
2016-10-12
Berk Hess
Fixed print
b
ug in
g
mx wham
commit
|
commitdiff
|
tree
2016-10-11
James W
.
Barnett
fix
typo
commit
|
commitdiff
|
tree
2016-10-11
T
e
e
m
u Murtola
C
h
ec
k
ato
m
m
ass availabilit
y
i
n selections
commit
|
commitdiff
|
tree
2016-10-10
Mar
k
Abr
a
ham
M
er
g
e "Merge branch
release-2016"
commit
|
commitdiff
|
tree
2016-10-09
Mark
A
braham
M
e
rge branch
r
elease-2016
commit
|
commitdiff
|
tree
2016-10-07
Ma
r
k Abraham
Add script for
J
e
n
k
i
n
s
r
e
g
ressiontest up
d
ate job
commit
|
commitdiff
|
tree
2016-10-06
Carlo Camilloni
Always updat
e
mdatoms when doing
e
nergy m
i
nimis
a
tio
n
commit
|
commitdiff
|
tree
2016-10-03
Mark Abra
h
am
Merg
e
branch
re
l
ease-5-1 into release-2016
commit
|
commitdiff
|
tree
2016-10-03
Mark
A
braham
R
eplace use of
d
eprec
a
ted readdir
_
r
commit
|
commitdiff
|
tree
2016-09-28
Jochen Hub
Fixed bug i
n
gmx
wham
for reading pullx files
.
commit
|
commitdiff
|
tree
2016-09-27
Dav
i
d van der S
p
oel
Fixed script xplo
r
2gmx
.
pl t
o
work wi
t
h
GMXDATA
commit
|
commitdiff
|
tree
2016-09-08
M
ark Abr
a
ham
M
e
r
ge bra
n
ch r
e
le
a
se-5-1
into
r
elease-
2
016
commit
|
commitdiff
|
tree
2016-09-08
Mark Abra
h
am
Bumped patch num
b
er to prepar
e
for f
u
ture 5
.
1
.
5 rele
a
se
commit
|
commitdiff
|
tree
2016-09-07
Mark
A
braham
Ve
r
sion 5
.
1
.
4
commit
|
commitdiff
|
tree
2016-09-07
M
a
rk Abr
a
ham
Remove
d
HIS1 from o
p
lsaa a
n
d charmm
d
efin
i
tions
commit
|
commitdiff
|
tree
2016-09-07
Erik Lindahl
Bu
m
p old
e
st cmake, compiler and CUDA vers
i
o
ns requir
e
d
commit
|
commitdiff
|
tree
2016-09-06
Ma
r
k
A
b
raham
Work arou
n
d glibc 2
.
23
with CUDA
commit
|
commitdiff
|
tree
2016-09-06
Berk Hess
Consolidat
e
MD a
l
gor
i
thm
atom s
e
tup
commit
|
commitdiff
|
tree
2016-09-02
Berk Hess
F
ix Parrine
l
lo-Rahman with nstpcoup
l
e>1
commit
|
commitdiff
|
tree
2016-08-30
T
e
e
mu
Murtola
Bas
i
c suppor
t
for
transforming KeyValue
T
rees
commit
|
commitdiff
|
tree
2016-08-30
B
e
rk Hess
Make
v
irial
r
eproducible
commit
|
commitdiff
|
tree
2016-08-18
Teemu Murt
o
la
C
h
e
ck for unu
s
e
d
r
e
f
da
t
a value
s
commit
|
commitdiff
|
tree
2016-08-18
Teemu Murtola
Generic structured key-value tree fo
r
options
commit
|
commitdiff
|
tree
2016-08-18
Teemu Murtola
Su
p
p
o
rt for non-str
i
ng
op
t
ion value
a
ssignment
commit
|
commitdiff
|
tree
2016-08-17
Teemu Murt
o
l
a
Bas
i
c sup
p
ort
for
a
rray-of-st
r
ucts in options
commit
|
commitdiff
|
tree
2016-08-17
Teemu Murtola
Ge
n
era
l
ize and simplify opti
o
n
value storage
commit
|
commitdiff
|
tree
2016-08-17
Teemu Mu
r
tola
Ge
n
erali
z
e option sec
t
i
on int
e
rnals
commit
|
commitdiff
|
tree
2016-08-17
Teemu Murtola
Reimplement subsec
t
ions i
n
Opti
o
ns
commit
|
commitdiff
|
tree
2016-08-15
M
a
r
k
A
braham
Merge branch release-2016
commit
|
commitdiff
|
tree
2016-08-15
Mark Abrah
a
m
Fixe
s
for B
G
/Q pl
a
t
f
orm files and in
s
t
a
ll gui
d
e
commit
|
commitdiff
|
tree
2016-08-15
B
e
r
k Hess
R
educe FE pair-list memor
y
u
s
age
commit
|
commitdiff
|
tree
2016-08-12
Mark Abraha
m
Bump number to prepare f
o
r f
i
rst
p
at
c
h release
commit
|
commitdiff
|
tree
2016-08-04
Mark Abraham
Ver
s
ion 2016
commit
|
commitdiff
|
tree
2016-08-03
David van der Spo
e
l
Three new quotes
.
commit
|
commitdiff
|
tree
2016-08-03
Vedran
Miletić
Use only legal characters in
O
p
e
nC
L
cache filename
commit
|
commitdiff
|
tree
2016-07-29
Mark Abraham
Improve
handling
o
f gmock and
g
cc
6
commit
|
commitdiff
|
tree
2016-07-29
Mar
k
Ab
r
ah
a
m
Merg
e
branch r
e
lease-5-
1
into re
l
ea
s
e-2016
commit
|
commitdiff
|
tree
2016-07-29
David van der Sp
o
el
Fix
e
s
i
ncorrect charges
i
n OPLS/AA-L f
o
r
HISD and HISE
commit
|
commitdiff
|
tree
2016-07-28
Mark
A
b
r
ah
a
m
Add tool
c
hain flags for SSE2 compilat
i
on
commit
|
commitdiff
|
tree
2016-07-21
Mark Ab
r
aham
Bumped patch nu
m
ber to prepar
e
for future 5
.
1
.
4
r
e
lea
s
e
commit
|
commitdiff
|
tree
2016-07-14
M
a
r
k Abr
a
ham
Fix issues with
using int for
number of steps
commit
|
commitdiff
|
tree
2016-07-13
Mar
k
Abrah
a
m
Vers
i
on 5
.
1
.
3
commit
|
commitdiff
|
tree
2016-07-12
M
ark Ab
r
aham
Merge branc
h
release
-
2016
commit
|
commitdiff
|
tree
2016-07-12
M
a
rk
A
braham
Fix trr ma
g
i
c number
r
eading
commit
|
commitdiff
|
tree
2016-07-11
Mark Abraham
Fix gmx
m
drun
-membed -n
t
mpi -1
commit
|
commitdiff
|
tree
2016-07-11
Erik Linda
h
l
Fix membed
with partial revert of 29943f
commit
|
commitdiff
|
tree
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