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Update clang-4
2017-05-14
Ma
r
k Abraham
Update clang-4
commit
|
commitdiff
|
tree
2017-05-14
Jus
t
in Lemkul
Clari
f
ications to editconf he
l
p text
.
commit
|
commitdiff
|
tree
2017-05-09
Mark Abraham
Merge branch
release-201
6
commit
|
commitdiff
|
tree
2017-05-09
Mark Abraham
Cleaned
u
p memor
y
usage in gmx traj and trjconv
commit
|
commitdiff
|
tree
2017-04-19
B
e
rk Hess
Fix
u
n
us
e
d
S
IMD
P
ME table kernel
commit
|
commitdiff
|
tree
2017-04-17
Mar
k
Abraham
M
i
n
o
r change
to GPU
c
ompati
b
ilit
y
rep
o
rti
n
g handling
commit
|
commitdiff
|
tree
2017-04-17
Mark Abraham
P
r
opose a p
o
st-sub
m
it
mat
r
ix
commit
|
commitdiff
|
tree
2017-04-17
T
eem
u
Murtola
Co
n
s
i
stent ap
p
roac
h
f
o
r
whole-progra
m
tests
commit
|
commitdiff
|
tree
2017-03-31
Mark Abraham
Merge
branch releas
e
-20
1
6
commit
|
commitdiff
|
tree
2017-03-22
Mark Abraham
A
d
d
sectio
n
to
use
r
g
u
i
de for ma
n
a
g
i
ng simulation
s
commit
|
commitdiff
|
tree
2017-03-17
M
.
Eric Irrgang
Add
an extra v
e
r
bo
s
e targ
e
t
for docs
commit
|
commitdiff
|
tree
2017-03-16
Sz
i
lárd Pál
l
P
ri
n
t co
d
e of unknown OpenCL e
r
ror
commit
|
commitdiff
|
tree
2017-03-14
M
a
rk Abraham
Merge
b
r
a
n
ch release-
2
016
commit
|
commitdiff
|
tree
2017-03-14
Mark Abraham
Bumped version to prepare for next pat
c
h rele
a
se
commit
|
commitdiff
|
tree
2017-03-13
Mark A
b
raham
Version 20
1
6
.
3
commit
|
commitdiff
|
tree
2017-03-13
Mark Abrah
a
m
Mo
d
ernize wri
t
e
_
inpfile
commit
|
commitdiff
|
tree
2017-03-13
Mark Ab
r
a
ham
Modernize re
a
d_i
n
p
file
commit
|
commitdiff
|
tree
2017-03-13
Ake Sandgren
Fix
t
u
ne
_
pme
d
etectio
n
o
f
G
PU sup
p
ort
commit
|
commitdiff
|
tree
2017-03-13
Ake Sandgren
Fix spacing in tune_pme call to threa
d
-mpi
mdrun
commit
|
commitdiff
|
tree
2017-03-09
Szilárd
Páll
Fix
m
drun hanging upon exit
w
ith sep PME rank
s
commit
|
commitdiff
|
tree
2017-03-07
Mark Abraham
F
i
x m
i
n
o
r issues in g
m
x traj -
a
v
-
a
f
commit
|
commitdiff
|
tree
2017-03-04
Teemu Murtola
Remove MDModules use from mdlib
commit
|
commitdiff
|
tree
2017-03-04
David van
d
er Spoe
l
Rem
o
ve
s
rogu
e
printi
n
g t
o
xvg fi
l
e in gmx mindist
commit
|
commitdiff
|
tree
2017-03-04
Teemu Murtola
Split md module fac
e
ts to different interfaces
commit
|
commitdiff
|
tree
2017-03-04
Mark Abr
a
ham
Fixes
for xl
c
ompilers 13
.
1
.
5
on Power8
commit
|
commitdiff
|
tree
2017-02-20
Mark Abraham
Add test
s
f
or old gm
x
energy fun
c
tion
a
lity
commit
|
commitdiff
|
tree
2017-02-17
M
ark A
b
rah
a
m
Use gmx
:
:Mutex an
d
g
m
x:
:
lock_guard to
fix so
m
e issue
s
commit
|
commitdiff
|
tree
2017-02-15
Mark
Abraham
Merge branch release-5-1 into rel
e
ase-2016
commit
|
commitdiff
|
tree
2017-02-14
Mark Abraham
Reduce co
m
pila
t
ion coupling
commit
|
commitdiff
|
tree
2017-02-10
M
a
rk A
b
raham
Corrected output
of gmx d
o
_dss
p
-s
c
commit
|
commitdiff
|
tree
2017-02-09
Teem
u
Mu
r
tola
Multi-rank thread affinity tests
commit
|
commitdiff
|
tree
2017-02-09
M
a
rk Ab
r
ah
a
m
Comple
t
e the remov
a
l o
f
stateful RNG
commit
|
commitdiff
|
tree
2017-02-09
Mar
k
Abraham
Imp
r
o
v
ed state_ch
a
nge_natoms
a
nd used i
t
m
or
e
commit
|
commitdiff
|
tree
2017-02-09
T
e
emu
M
u
rtol
a
Do
c
u
m
ent key-v
a
l
ue tre
e
transfo
r
ms
a
nd improve
c
h
e
cks
commit
|
commitdiff
|
tree
2017-02-08
Mark Abrah
a
m
Extend
serializatio
n
to gmx_
i
nt64_t
commit
|
commitdiff
|
tree
2017-02-08
Tee
m
u Murt
o
la
Generic KeyVa
l
ueTree broadcas
t
commit
|
commitdiff
|
tree
2017-02-08
Teemu Mu
r
tola
Gen
e
ric gmx check impl
e
mentation with KeyValueTre
e
commit
|
commitdiff
|
tree
2017-02-08
Teemu
M
u
rtola
G
e
neri
c
gmx
dump implem
e
ntation
for Key
V
alueTree
commit
|
commitdiff
|
tree
2017-02-08
Tee
m
u Mur
t
ola
Generic tpr
h
andl
i
ng for e
l
e
c
tr
i
c field
commit
|
commitdiff
|
tree
2017-02-08
Aleksei Iupi
n
ov
PME force
g
ather
i
ng te
s
ts
commit
|
commitdiff
|
tree
2017-02-08
Aleksei
Iupinov
F
ix invalid triclinic box in the PME test
d
at
a
commit
|
commitdiff
|
tree
2017-02-08
Mark Abr
a
h
am
Give
M
D
Mo
d
ule
s
respons
i
b
i
lity for option handling
commit
|
commitdiff
|
tree
2017-02-07
Vedran Miletić
Document run
n
i
n
g
Clang
s
tatic analyzer manually
commit
|
commitdiff
|
tree
2017-02-07
M
ark Abr
a
h
am
Merge bran
c
h
r
elease-2016
commit
|
commitdiff
|
tree
2017-02-07
Mark Abraha
m
Bumped
v
e
r
sion to prepare
f
or next patch relea
s
e
commit
|
commitdiff
|
tree
2017-02-07
Ma
r
k Abraham
Ver
s
ion 2016
.
2
commit
|
commitdiff
|
tree
2017-02-07
Berk Hess
A
dd mdp option check with decoupl
e
d m
o
des
commit
|
commitdiff
|
tree
2017-02-05
M
ark Ab
r
aham
Merge branch releas
e
-5-1 into
r
elea
s
e-2016
commit
|
commitdiff
|
tree
2017-02-03
Mark Abrah
a
m
R
e
m
o
v
e typedef
struct in some mdtypes files
commit
|
commitdiff
|
tree
2017-01-31
Mark Abra
h
am
Merge
branch release-5-1 into rel
e
ase-2016
commit
|
commitdiff
|
tree
2017-01-24
Aleksei Iupinov
P
M
E spline com
p
utat
i
on an
d
charge spread
i
ng tests
commit
|
commitdiff
|
tree
2017-01-24
Szilárd Páll
Remove unused
a
rgument in GPU kernels
commit
|
commitdiff
|
tree
2017-01-24
Alek
s
e
i
Iupi
n
ov
Add const
qualifier to
s
ome PME spread arguments
commit
|
commitdiff
|
tree
2017-01-23
Mark Ab
r
aha
m
Stopped head
e
r files including state
.
h
commit
|
commitdiff
|
tree
2017-01-23
D
av
i
d van der Spoel
Added
r
eferen
c
e for dihe
d
ral funct
i
on in
O
PLS
.
commit
|
commitdiff
|
tree
2017-01-22
Mark Abraham
Fixed
gmx r
m
sf -q -oq
.
commit
|
commitdiff
|
tree
2017-01-21
Mark
Abraham
R
e
mo
v
ed init_
s
tate
commit
|
commitdiff
|
tree
2017-01-20
Berk Hes
s
Disa
l
low ov
e
r
writing of
d
i
h
e
d
ra
l
type 9
commit
|
commitdiff
|
tree
2017-01-19
Aleksei Iupin
o
v
PME B-Spline moduli
c
omputat
i
on unit tes
t
commit
|
commitdiff
|
tree
2017-01-19
B
erk Hess
Fix PME
order and grid
s
ize checks
commit
|
commitdiff
|
tree
2017-01-18
Roland Schulz
Add
A
lignedArray
commit
|
commitdiff
|
tree
2017-01-14
Mark
A
brah
a
m
Mer
g
e
branch
release-2016
commit
|
commitdiff
|
tree
2017-01-06
Ma
r
k Abraham
Do
c
um
e
nt ISerializer class
commit
|
commitdiff
|
tree
2017-01-05
R
o
land S
c
h
ulz
Fix unitial
i
zed memory access
commit
|
commitdiff
|
tree
2017-01-04
Ma
r
k Abraham
Stop
t
rying to
use
objdum
p
--reloc on Mac
commit
|
commitdiff
|
tree
2017-01-04
Mark Abra
h
am
Fix documentation of OptionsV
i
sitor
commit
|
commitdiff
|
tree
2017-01-03
Mark Abr
a
h
a
m
Merge
b
ra
n
c
h
rele
a
se-
5
-
1 into
r
elease-2016
commit
|
commitdiff
|
tree
2016-12-20
Mark
Abraham
Corrected
documentation
a
b
out eigenvalue handl
i
ng
commit
|
commitdiff
|
tree
2016-12-20
Mark
Ab
r
aham
Saniti
z
e some
includ
e
head
e
r
s
commit
|
commitdiff
|
tree
2016-12-20
Mark Abraha
m
Merge branch release-2016
commit
|
commitdiff
|
tree
2016-12-10
Teem
u
Murtol
a
Build scripts for impro
v
ed rele
a
se w
o
r
k
flow
commit
|
commitdiff
|
tree
2016-12-09
Ma
r
k Abr
a
ham
Remove nxframe
from t_t
r
xstatus
commit
|
commitdiff
|
tree
2016-12-09
Sz
i
lárd P
á
ll
T
u
rn off hwlo
c
sup
p
ort when static lib found
commit
|
commitdiff
|
tree
2016-12-08
B
erk Hess
Made m
d
run -pforce ter
m
in
a
te with n
o
n-finite f
o
rces
commit
|
commitdiff
|
tree
2016-12-08
Teemu Murtola
F
i
x p
o
ssible m
e
mory error with long selections
commit
|
commitdiff
|
tree
2016-12-08
Mark Abraham
Consolidate
f
iles su
p
porting
TNG file I/O
commit
|
commitdiff
|
tree
2016-12-07
Mark A
b
raham
M
erge branch rele
a
se-2016
commit
|
commitdiff
|
tree
2016-12-07
David van der Spoel
Couple of new quotes
commit
|
commitdiff
|
tree
2016-12-07
T
e
emu
M
ur
t
ola
Fix
u
se of position
v
ar
i
ables with plu
s
/merge
commit
|
commitdiff
|
tree
2016-12-07
Mark Abraham
F
ix
m
emor
y
ha
n
dling in gmx d
u
mp of
TNG files
commit
|
commitdiff
|
tree
2016-12-05
Mark Abraham
Remove un
d
u
e n
a
rrowing of
int
e
ger in TNG reading
commit
|
commitdiff
|
tree
2016-12-01
Mark Abraham
Fix mi
n
o
r trjcon
v
bug
commit
|
commitdiff
|
tree
2016-11-24
Berk Hess
Change sp
l
ine modul
i
calculation
to
doubl
e
commit
|
commitdiff
|
tree
2016-11-16
Carsten K
u
tzner
Increased the defa
u
lt
reset step to 1500 in gm
x
tune_pme
commit
|
commitdiff
|
tree
2016-11-16
Mark Abraham
Remove u
n
implement
e
d gmx trjcat
-vel
commit
|
commitdiff
|
tree
2016-11-08
Dan Horák
Fix x86 con
d
iti
o
nal
commit
|
commitdiff
|
tree
2016-11-01
Aleksei
Iupinov
Remove imat
r
ix type and r
e
l
ated unused/erroneous co
d
e
commit
|
commitdiff
|
tree
2016-10-31
Mar
k
Ab
r
a
ham
M
erge branch release-2016
commit
|
commitdiff
|
tree
2016-10-31
Mark Abraham
Merge
br
a
n
c
h
rel
e
a
se-2016
commit
|
commitdiff
|
tree
2016-10-28
Mark Abraham
Bumped version t
o
pr
e
pare for next patch release
commit
|
commitdiff
|
tree
2016-10-28
Mark Ab
r
ah
a
m
V
e
r
s
ion 2
0
16
.
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
G
PU-rel
a
ted additions
t
o th
e
instal
l
/
u
s
e
r guide
commit
|
commitdiff
|
tree
2016-10-28
Berk
H
ess
Fix DLB timin
g
wi
t
h
C
UDA and
OpenCL
commit
|
commitdiff
|
tree
2016-10-27
Szilárd Pá
l
l
Mak
e
-cl-fast-relaxed-math
defau
l
t
commit
|
commitdiff
|
tree
2016-10-21
Mark Abraham
U
pdate install
g
uide
commit
|
commitdiff
|
tree
2016-10-21
Mark Abrah
a
m
U
pd
a
te cppcheck sup
p
ort
t
o
1
.
76
.
1
commit
|
commitdiff
|
tree
2016-10-19
T
e
emu Murt
o
la
Se
r
ializ
a
tion support for K
e
y
Va
l
ueTree
commit
|
commitdiff
|
tree
2016-10-19
M
a
rk Abr
a
ham
Upgrade c
o
verage matrix
.
commit
|
commitdiff
|
tree
2016-10-18
Mar
k
Abraha
m
Fix
S
IM
D
s
u
g
g
estion
for VMX
commit
|
commitdiff
|
tree
next