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New quote
2017-05-31
Mark
A
br
a
ham
Ne
w
quo
t
e
commit
|
commitdiff
|
tree
2017-05-29
Teemu Murtola
Avoid some incorrect behavi
o
r
w
ith
gmx
s
olvat
e
commit
|
commitdiff
|
tree
2017-05-29
Tee
m
u Mur
t
ola
R
em
o
ve pbcutil <-> mdtyp
e
s cyclic dependency
commit
|
commitdiff
|
tree
2017-05-15
M
ark
Abraham
Updated use of compiler specifiers in testing
commit
|
commitdiff
|
tree
2017-05-15
Mar
k
Abraha
m
Update cla
n
g
static a
n
alyz
e
r slave to u
s
e v
e
rsi
o
n
4
commit
|
commitdiff
|
tree
2017-05-14
M
ark A
b
raham
U
p
date cla
n
g-4
commit
|
commitdiff
|
tree
2017-05-14
J
ustin Lemku
l
Clarificatio
n
s to
e
d
itconf help text
.
commit
|
commitdiff
|
tree
2017-05-09
Mark
Abraham
Merge branch release-
2
016
commit
|
commitdiff
|
tree
2017-05-09
Mark Ab
r
ah
a
m
Cleaned up memo
r
y
usage in gm
x
tr
a
j and trjconv
commit
|
commitdiff
|
tree
2017-04-19
Berk Hess
F
i
x
u
nused SIMD PME tabl
e
k
e
rnel
commit
|
commitdiff
|
tree
2017-04-17
Mark Abrah
a
m
Minor c
h
ange to
G
PU comp
a
tibilit
y
repo
r
ting handling
commit
|
commitdiff
|
tree
2017-04-17
Ma
r
k Abrah
a
m
Pro
p
ose a po
s
t-submi
t
matrix
commit
|
commitdiff
|
tree
2017-04-17
Te
e
m
u
Murt
o
la
Consistent
a
pproa
c
h fo
r
whole-progra
m
te
s
t
s
commit
|
commitdiff
|
tree
2017-03-31
M
a
rk A
b
raham
Merge branch release-2016
commit
|
commitdiff
|
tree
2017-03-22
Mark Abraham
Add
s
ection to user g
u
i
d
e for managing simulations
commit
|
commitdiff
|
tree
2017-03-17
M
.
Eric
Irrgang
Add a
n
extr
a
verbose target for docs
commit
|
commitdiff
|
tree
2017-03-16
Szilárd Páll
Print code of unknown OpenCL error
commit
|
commitdiff
|
tree
2017-03-14
Mark A
b
raham
Mer
g
e
br
a
n
ch rele
a
s
e
-
2016
commit
|
commitdiff
|
tree
2017-03-14
Mark Abraham
Bu
m
pe
d
v
e
r
sion t
o
pr
e
pare for next p
a
tch release
commit
|
commitdiff
|
tree
2017-03-13
Mark Abraham
Version
2
0
1
6
.
3
commit
|
commitdiff
|
tree
2017-03-13
Mark Ab
r
aham
Mo
d
ernize write_inp
f
ile
commit
|
commitdiff
|
tree
2017-03-13
Mark Abraha
m
M
o
dernize
r
ead_in
p
f
ile
commit
|
commitdiff
|
tree
2017-03-13
Ak
e
S
a
nd
g
ren
Fix tune_pm
e
de
t
ection of
G
PU support
commit
|
commitdiff
|
tree
2017-03-13
Ake Sa
n
dgren
Fix s
p
ac
i
ng in tun
e
_pme call to t
h
read-
m
pi md
r
un
commit
|
commitdiff
|
tree
2017-03-09
Szilárd Páll
Fix mdr
u
n hanging upon
exit with sep PME ra
n
ks
commit
|
commitdiff
|
tree
2017-03-07
Mark
Abraham
Fix
m
i
nor issues in gmx traj -av -af
commit
|
commitdiff
|
tree
2017-03-04
Te
e
m
u
M
u
rt
o
la
Re
m
ov
e
MDM
o
d
ul
e
s use from mdl
i
b
commit
|
commitdiff
|
tree
2017-03-04
Dav
i
d van d
e
r
Spoel
Re
m
oves
r
ogue p
r
i
n
ting to xvg file
in gmx mindist
commit
|
commitdiff
|
tree
2017-03-04
Teemu Murtol
a
Split md modu
l
e facets to di
f
ferent interf
a
ces
commit
|
commitdiff
|
tree
2017-03-04
Mark Abraham
Fixes for xl compil
e
rs 13
.
1
.
5
on P
o
w
er8
commit
|
commitdiff
|
tree
2017-02-20
Mark Abra
h
a
m
Add tests for
old gmx energy functional
i
ty
commit
|
commitdiff
|
tree
2017-02-17
M
a
rk
Abraham
Use gmx::Mutex
a
nd gmx:
:
l
o
ck_gua
r
d to fix some issues
commit
|
commitdiff
|
tree
2017-02-15
M
ar
k
Abraham
Merge
b
r
anch releas
e
-5
-
1 into release-2
0
16
commit
|
commitdiff
|
tree
2017-02-14
Mark Abraham
Reduce comp
i
lation coupling
commit
|
commitdiff
|
tree
2017-02-10
Mark Abraham
Corrected output
o
f gmx
do_dssp -sc
commit
|
commitdiff
|
tree
2017-02-09
T
e
e
m
u Murto
l
a
Mult
i
-ran
k
thread af
f
i
nity tes
t
s
commit
|
commitdiff
|
tree
2017-02-09
Mar
k
A
b
r
aha
m
Com
p
l
e
te t
h
e re
m
oval of stateful RNG
commit
|
commitdiff
|
tree
2017-02-09
M
ark Abraham
Improved sta
t
e_ch
a
nge_n
a
t
oms and used it
mo
r
e
commit
|
commitdiff
|
tree
2017-02-09
Te
e
mu
Murt
o
l
a
Document key-va
l
ue tr
e
e t
r
ansf
o
rms and
i
mprove
check
s
commit
|
commitdiff
|
tree
2017-02-08
Mark Abraham
Exten
d
s
e
rializa
t
io
n
to
gmx_int64
_
t
commit
|
commitdiff
|
tree
2017-02-08
Teemu
M
urtol
a
G
e
n
eric KeyValue
T
ree broadcast
commit
|
commitdiff
|
tree
2017-02-08
Teemu Murto
l
a
Gener
i
c gmx c
h
e
c
k implementation
wi
t
h KeyV
a
lueTree
commit
|
commitdiff
|
tree
2017-02-08
Teemu
Murtola
Generic gmx dump implem
e
ntation for KeyValueTree
commit
|
commitdiff
|
tree
2017-02-08
T
e
emu Murtola
Gene
r
ic tpr handling for electric field
commit
|
commitdiff
|
tree
2017-02-08
A
l
e
k
sei Iupin
o
v
PME f
o
rc
e
gatherin
g
t
ests
commit
|
commitdiff
|
tree
2017-02-08
A
leksei Iupi
n
ov
Fix inv
a
l
id
tricli
n
ic b
o
x
i
n
th
e
PME test data
commit
|
commitdiff
|
tree
2017-02-08
Mark A
b
r
a
ham
Gi
v
e
MDModules r
e
sponsibility f
o
r opt
i
on handli
n
g
commit
|
commitdiff
|
tree
2017-02-07
Vedran Miletić
D
o
cument
running
Clang sta
t
ic analyzer manually
commit
|
commitdiff
|
tree
2017-02-07
Mar
k
Ab
r
ah
a
m
M
erge branch re
l
ea
s
e-2016
commit
|
commitdiff
|
tree
2017-02-07
Ma
r
k
Abraham
Bumpe
d
vers
i
o
n
t
o
prepare for nex
t
pa
t
ch
r
e
l
ease
commit
|
commitdiff
|
tree
2017-02-07
Mark
Abraham
Version 2016
.
2
commit
|
commitdiff
|
tree
2017-02-07
Berk Hess
Ad
d
mdp opti
o
n check wi
t
h dec
o
upled modes
commit
|
commitdiff
|
tree
2017-02-05
Mark A
b
raham
Merge b
r
anch
r
ele
a
se-5-1 into release-2016
commit
|
commitdiff
|
tree
2017-02-03
Mar
k
Abraha
m
Remove
type
d
ef struct in s
o
me mdtypes file
s
commit
|
commitdiff
|
tree
2017-01-31
Mark Abraham
Mer
g
e branch release-5-1 into
r
e
lea
s
e-
2
016
commit
|
commitdiff
|
tree
2017-01-24
Aleksei Iupino
v
PM
E
spli
n
e computati
o
n and charge spreadi
n
g tests
commit
|
commitdiff
|
tree
2017-01-24
Szilárd Páll
R
e
move unu
s
ed ar
g
ument in GPU
ker
n
els
commit
|
commitdiff
|
tree
2017-01-24
Al
e
ksei
I
upinov
Add
const q
u
alifi
e
r to
s
o
m
e
PME
s
pre
a
d arg
u
m
e
n
ts
commit
|
commitdiff
|
tree
2017-01-23
Mark Abr
a
ham
S
t
o
pped header files including state
.
h
commit
|
commitdiff
|
tree
2017-01-23
David van der Spoel
Added reference for dihedr
a
l
function i
n
OPL
S
.
commit
|
commitdiff
|
tree
2017-01-22
Mark Abraham
F
i
xed
g
m
x
rmsf -q -o
q
.
commit
|
commitdiff
|
tree
2017-01-21
Mark Abraham
Removed init_s
t
ate
commit
|
commitdiff
|
tree
2017-01-20
Ber
k
Hess
Disal
l
ow overwr
i
ting of dihedral
type 9
commit
|
commitdiff
|
tree
2017-01-19
Aleksei Iupinov
P
ME
B
-Sp
l
ine mo
d
uli computation un
i
t test
commit
|
commitdiff
|
tree
2017-01-19
Berk He
s
s
Fix PME order an
d
grid size c
h
ecks
commit
|
commitdiff
|
tree
2017-01-18
R
o
lan
d
Schulz
Add AlignedArray
commit
|
commitdiff
|
tree
2017-01-14
M
a
rk A
b
raham
M
e
rge branch release
-
2
0
1
6
commit
|
commitdiff
|
tree
2017-01-06
Mark Abraham
Document
I
S
e
r
i
alizer
c
la
s
s
commit
|
commitdiff
|
tree
2017-01-05
Roland Sch
u
lz
Fix un
i
tialized memo
r
y
a
ccess
commit
|
commitdiff
|
tree
2017-01-04
Mark
A
braham
Stop trying
to us
e
objdump
-
-reloc
o
n Mac
commit
|
commitdiff
|
tree
2017-01-04
Mar
k
Abraham
Fix documentation of Optio
n
s
Visitor
commit
|
commitdiff
|
tree
2017-01-03
M
ark Ab
r
ah
a
m
Merge bra
n
ch r
e
l
e
a
se-5-
1
int
o
release-2016
commit
|
commitdiff
|
tree
2016-12-20
Mark
A
brah
a
m
Co
r
r
e
cted
d
ocumentati
o
n about eigen
v
alue handling
commit
|
commitdiff
|
tree
2016-12-20
M
a
rk Abraham
Sani
t
ize some inc
l
ud
e
h
e
aders
commit
|
commitdiff
|
tree
2016-12-20
Mark Abraham
Merge
branc
h
release-2016
commit
|
commitdiff
|
tree
2016-12-10
Teemu Murtola
Build scri
p
ts for impr
o
ved
release wor
k
flow
commit
|
commitdiff
|
tree
2016-12-09
Mark
A
bra
h
am
R
e
mo
v
e nxf
r
a
me from t_trxstatus
commit
|
commitdiff
|
tree
2016-12-09
S
zilárd Páll
Tur
n
off hwloc support when static lib
found
commit
|
commitdiff
|
tree
2016-12-08
Berk H
e
s
s
Made mdrun -pforce terminate with non-finite
forces
commit
|
commitdiff
|
tree
2016-12-08
Teem
u
Murtola
Fix p
o
ss
i
ble memory e
r
ror
w
ith
lo
n
g
s
e
le
c
tions
commit
|
commitdiff
|
tree
2016-12-08
M
a
r
k
Abrah
a
m
C
onso
l
id
a
te files supporti
n
g TNG
f
ile
I
/
O
commit
|
commitdiff
|
tree
2016-12-07
M
ark Abraham
Mer
g
e branch
r
el
e
ase-2016
commit
|
commitdiff
|
tree
2016-12-07
David va
n
der Sp
o
el
Co
u
ple of new
q
uotes
commit
|
commitdiff
|
tree
2016-12-07
Teemu Murtol
a
F
i
x
use of position v
a
riables wit
h
plus/me
r
ge
commit
|
commitdiff
|
tree
2016-12-07
Mark Ab
r
aham
Fi
x
memory handl
i
ng in gmx d
u
mp
of
TNG fi
l
e
s
commit
|
commitdiff
|
tree
2016-12-05
Mark
A
braham
R
e
move un
d
ue n
a
rrowi
n
g
of integer i
n
TNG reading
commit
|
commitdiff
|
tree
2016-12-01
Mark Abraham
Fix minor trjconv bug
commit
|
commitdiff
|
tree
2016-11-24
B
erk He
s
s
Ch
a
nge spline
m
o
duli cal
c
u
l
ation to double
commit
|
commitdiff
|
tree
2016-11-16
Carsten Kutzner
I
n
c
r
eased the default r
e
set step to
1
50
0
in g
m
x tune_pme
commit
|
commitdiff
|
tree
2016-11-16
Mark Abraham
Re
m
ove u
n
impl
e
mented
g
mx trjcat -vel
commit
|
commitdiff
|
tree
2016-11-08
D
an Ho
r
á
k
Fi
x
x86 c
o
nditional
commit
|
commitdiff
|
tree
2016-11-01
Aleksei Iupinov
Remove imatrix type a
n
d
r
ela
t
e
d u
n
u
sed/erroneous co
d
e
commit
|
commitdiff
|
tree
2016-10-31
Mark Ab
r
aham
Merge branch
release-2016
commit
|
commitdiff
|
tree
2016-10-31
Mar
k
Abrah
a
m
Mer
g
e bran
c
h
release-20
1
6
commit
|
commitdiff
|
tree
2016-10-28
Mark Abraham
Bumped version to prepare for next
p
atch
release
commit
|
commitdiff
|
tree
2016-10-28
Mark Abraham
Version 2016
.
1
commit
|
commitdiff
|
tree
2016-10-28
Berk He
s
s
DLB can now tu
r
n off, when slower
commit
|
commitdiff
|
tree
2016-10-28
S
zilár
d
Páll
GPU-
r
elate
d
add
i
tions to
t
he ins
t
all/us
e
r guide
commit
|
commitdiff
|
tree
2016-10-28
B
e
rk H
e
ss
Fix DL
B
timin
g
w
ith C
U
DA a
n
d
Op
e
nC
L
commit
|
commitdiff
|
tree
2016-10-27
Szilárd
P
áll
M
a
k
e -
c
l-fast-relax
e
d-ma
t
h
d
e
fa
u
lt
commit
|
commitdiff
|
tree
next