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mdlib: Clean up -Wunused-parameter warnings
2013-10-29
Alex
e
y Shvetsov
mdlib:
C
lean up -Wunused-param
e
ter warnings
commit
|
commitdiff
|
tree
2013-10-29
Mark
A
br
a
ham
Re
n
a
m
ed and remove
d
last r
e
fere
n
ces to G
M
X_CRAY_XT3
commit
|
commitdiff
|
tree
2013-10-29
M
agnus Lundbo
r
g
Fixed memory leak in gmxdump
.
commit
|
commitdiff
|
tree
2013-10-28
Teemu M
u
rtola
Ove
r
view
Doxy
g
en pages for analysis fr
a
mework
.
commit
|
commitdiff
|
tree
2013-10-28
Teem
u
Murtola
Some overvi
e
w content
for Doxygen
d
ocum
e
ntation
.
commit
|
commitdiff
|
tree
2013-10-28
Teemu
M
u
r
t
ol
a
Misc
.
D
oxygen updates for
src/gromacs/
u
tility/
.
commit
|
commitdiff
|
tree
2013-10-28
M
ar
k
Abrah
a
m
Create fileio module
commit
|
commitdiff
|
tree
2013-10-28
Teemu Murtol
a
S
i
m
p
lify code str
u
c
tu
r
e fo
r
C++ analy
s
is tools
commit
|
commitdiff
|
tree
2013-10-26
M
ark Ab
r
aham
Cleaned up
r
un time measu
r
eme
n
t
commit
|
commitdiff
|
tree
2013-10-26
Mark A
b
rah
a
m
Added documentation for g
m
x_runtime_t struc
t
commit
|
commitdiff
|
tree
2013-10-20
Tee
m
u Mu
r
t
ola
Remove useles
s
warnin
g
s
f
rom Doxygen
l
ogs
.
commit
|
commitdiff
|
tree
2013-10-18
Mark Abraham
BlueGene/Q Verlet cu
t
-off
s
cheme kern
e
ls
commit
|
commitdiff
|
tree
2013-10-18
Mar
k
A
b
raham
Call
atomics fro
m
TestAtomic
.
c
commit
|
commitdiff
|
tree
2013-10-18
Roland Sch
u
lz
Fix tMPI_
A
tomic_
m
emory_bar
r
i
er fo
r
M
IC
commit
|
commitdiff
|
tree
2013-10-17
Mark Abraham
Mov
e
mdru
n
traj
e
ctory writing into wrapper function
commit
|
commitdiff
|
tree
2013-10-17
Mark Abraham
F
i
x typo in g_memb
e
d
documentation
commit
|
commitdiff
|
tree
2013-10-17
Roland
Schulz
F
ix SI
M
D C reference nbnxn kernels
commit
|
commitdiff
|
tree
2013-10-17
Mi
c
hael Shi
r
ts
Restarti
n
g
f
r
om checkpoin
t
n
o lon
g
er reinitializes
.
.
.
commit
|
commitdiff
|
tree
2013-10-16
T
eemu M
u
r
t
ola
Remove latex help expor
t
.
commit
|
commitdiff
|
tree
2013-10-16
Mark A
b
raham
Move manual r
e
po into code repo
,
and make it b
u
ild
commit
|
commitdiff
|
tree
2013-10-16
B
erk He
s
s
a
v
oi
d
d
ivision
b
y
zero in
S
IMD angles and
dihedrals
commit
|
commitdiff
|
tree
2013-10-16
Michael
S
hir
t
s
turning o
f
f expanded ensemble for all integr
a
to
r
s but
.
.
.
commit
|
commitdiff
|
tree
2013-10-16
Be
r
k Hess
f
ixed a h
a
lf bin mis
a
lig
n
ment
in gmx_vanh
o
ve -
o
r
commit
|
commitdiff
|
tree
2013-10-16
Michael Shirts
F
ixes
a problem wit
h
pair type 2
inte
r
action
s
with
.
.
.
commit
|
commitdiff
|
tree
2013-10-15
Szilard Pall
ma
k
e u
s
e
o
f
CUD
A
stream priori
t
i
e
s
commit
|
commitdiff
|
tree
2013-10-15
Teemu
M
u
rtola
Fix/improve
i
nstallation directory l
o
gic
.
commit
|
commitdiff
|
tree
2013-10-11
Berk Hess
introduce
d
gen
e
ral 4-wide SIMD su
p
port
commit
|
commitdiff
|
tree
2013-10-10
Ma
r
k Abraham
Intro
d
uc
e
d MPI initializatio
n
cou
n
ter
commit
|
commitdiff
|
tree
2013-10-07
Teemu Murtola
HTML
e
x
p
ort from
the wrapper binary
.
commit
|
commitdiff
|
tree
2013-10-04
Mark
A
bra
h
am
Furt
h
er consol
i
da
t
ion
o
f
commrec in
i
tialization
commit
|
commitdiff
|
tree
2013-10-04
Mark
Abraham
More consolidat
i
on of MPI init
i
alizati
o
n
commit
|
commitdiff
|
tree
2013-10-04
T
e
emu Murtola
R
e
o
r
ganize static/shared library management
.
commit
|
commitdiff
|
tree
2013-10-03
Teemu Murto
l
a
CMake helper for track
i
ng cache
v
a
r
iable changes
.
commit
|
commitdiff
|
tree
2013-10-03
Teemu Murtola
Re
m
ove unu
s
ed shift_util
.
c
.
commit
|
commitdiff
|
tree
2013-10-03
Teem
u
M
u
rtola
I
m
pr
o
ve di
a
gnostics
with empt
y
selections
.
commit
|
commitdiff
|
tree
2013-10-03
Teemu Murtola
Man pa
g
e export from the wr
a
pper binary
.
commit
|
commitdiff
|
tree
2013-10-03
Tee
m
u Murtola
U
se file
n
m
.
c
d
ata
f
or FileName
O
p
t
i
on
.
commit
|
commitdiff
|
tree
2013-10-03
Teemu
M
urtola
Fix warnings with Doxygen
1
.
8
.
5
.
commit
|
commitdiff
|
tree
2013-10-02
Berk Hess
Fixes re
a
ctio
n
f
i
eld
free ene
r
gy bug
commit
|
commitdiff
|
tree
2013-10-01
Ma
r
k Abraham
Brok
e
some useless depend
e
ncies
commit
|
commitdiff
|
tree
2013-10-01
Mark Abra
h
a
m
Spli
t
MPI initialization from t_commrec construction
commit
|
commitdiff
|
tree
2013-10-01
Ma
r
k
A
b
raham
Silence clang war
n
i
ngs
commit
|
commitdiff
|
tree
2013-09-30
D
avid va
n
d
er Spoel
Change
name of gmxdump to d
u
mp and gmxcheck t
o
check
commit
|
commitdiff
|
tree
2013-09-29
Szil
a
r
d Pall
allow comp
i
l
atio
n
to opt
i
m
ize
f
or CUDA
c
ompute cap
.
.
.
commit
|
commitdiff
|
tree
2013-09-29
Te
e
mu Mu
r
to
l
a
Remo
v
e ob
s
olete efH
A
T and src/ngmx/dl
g
tes
t
.
commit
|
commitdiff
|
tree
2013-09-29
Davi
d
van der Spoel
Fixes bug in processi
n
g
virtual_si
t
esn in grompp
.
commit
|
commitdiff
|
tree
2013-09-29
Jarvist Moore Fro
s
t
Correcte
d
info text
.
-
cente
r
--> -boxcenter
commit
|
commitdiff
|
tree
2013-09-27
Manue
l
Luitz
Fixed limi
t
ati
o
ns in g_
c
luster
commit
|
commitdiff
|
tree
2013-09-26
Mi
c
hael Sh
i
rts
logic fix for
f
ree energies
with m
d
run -rerun
commit
|
commitdiff
|
tree
2013-09-26
Christoph
J
ungha
n
s
D
r
op md5
s
u
m
check for GMX_B
U
ILD_OW
N
_FFTW
commit
|
commitdiff
|
tree
2013-09-26
Mark Ab
r
aham
Un-dup
l
icate gmx_gettime code
commit
|
commitdiff
|
tree
2013-09-26
Teemu M
u
rtola
Merge "Merge branch
release-4-6"
commit
|
commitdiff
|
tree
2013-09-26
Alexey
Shvetsov
g_tune_pme: Clean up -Wun
u
se
d
-pa
r
amete
r
warnings
commit
|
commitdiff
|
tree
2013-09-26
David van der
S
poel
Mad
e
MW of the Vs
i
te
p
articl
e
type
.
commit
|
commitdiff
|
tree
2013-09-26
Alexey
Sh
v
etsov
p
r
ogram
s
: c
l
e
a
n up -Wunused-parameter
w
ar
n
ings
commit
|
commitdiff
|
tree
2013-09-26
M
ark Abraham
R
emove mdrun -ionize feat
u
re
commit
|
commitdiff
|
tree
2013-09-26
Teemu Murtola
thre
a
d_mpi: Cl
e
a
n up -
W
u
n
used-
p
ar
a
me
t
er war
n
in
g
s
.
commit
|
commitdiff
|
tree
2013-09-26
Teemu
M
urtola
CMake helper
for d
e
pen
d
en
t
cach
e
vari
a
bles
.
commit
|
commitdiff
|
tree
2013-09-25
Erik Li
n
dahl
Fix bug i
n
(
l
ong) neighb
o
r
l
ist SI
M
D padding when adding
.
.
.
commit
|
commitdiff
|
tree
2013-09-24
Ber
k
Hess
optimized
g
eneric SIMD invs
q
rt
commit
|
commitdiff
|
tree
2013-09-23
Teemu Murtola
Mer
g
e "Mer
g
e branch 'r
e
lease-4-6'"
commit
|
commitdiff
|
tree
2013-09-21
Be
r
k Hess
fixed
multi
p
le distance res
t
rai
n
ts
with OpenMP
commit
|
commitdiff
|
tree
2013-09-21
Tee
m
u M
u
rtola
CMake helper for
multich
o
ic
e
options
.
commit
|
commitdiff
|
tree
2013-09-21
D
av
i
d van
der Spoel
Moved n
g
mx to C++
,
renamed it to view
.
commit
|
commitdiff
|
tree
2013-09-20
Mar
k
Abra
h
am
Remove repe
a
t sfree
(
state->nos
e
hoo
v
er_xi)
commit
|
commitdiff
|
tree
2013-09-20
Mark Abraham
Described another way g_tune_pme might reason
a
bly fail
commit
|
commitdiff
|
tree
2013-09-20
Mark Abraham
F
ix total time measurement with se
p
arate PME nodes
commit
|
commitdiff
|
tree
2013-09-20
T
e
emu Murtola
CMake cleanup
.
commit
|
commitdiff
|
tree
2013-09-19
Teemu Murtola
M
a
ke uncrusti
f
y
.
sh more verbo
s
e on errors
.
commit
|
commitdiff
|
tree
2013-09-19
Mark Abraham
Fixed reading histo
r
y_t fr
o
m checkp
o
i
n
t
commit
|
commitdiff
|
tree
2013-09-19
Ma
r
k
Abraham
Fixed
g
_tune_pm
e
assumpti
o
n that M
P
I is availab
l
e
commit
|
commitdiff
|
tree
2013-09-19
T
e
e
m
u Murtola
Uniform code pa
t
h for writing out c
o
nsole help
.
commit
|
commitdiff
|
tree
2013-09-19
T
eemu M
u
r
tola
Fr
a
mework for he
l
p export from wrapper binar
y
.
commit
|
commitdiff
|
tree
2013-09-18
Berk He
s
s
made free energy PME kernel 40% faster
commit
|
commitdiff
|
tree
2013-09-18
Mark Abraham
Remove forcef
i
eld-sca
n
feat
u
re
commit
|
commitdiff
|
tree
2013-09-16
Michael Shirts
Fi
x
in
g
manual
f
or
sc-co
u
l d
e
s
cription
.
commit
|
commitdiff
|
tree
2013-09-16
Berk H
e
ss
mdru
n
without O
p
e
n
M
P
with
thread-MPI no
w
uses
all
c
ores
commit
|
commitdiff
|
tree
2013-09-13
Be
r
k Hess
corrected grompp constraint/DOF
w
arning with vsit
e
s
commit
|
commitdiff
|
tree
2013-09-13
T
e
emu Murto
l
a
Add option
to
b
u
i
ld a
sta
n
dalone
mdr
u
n binary
o
nly
.
commit
|
commitdiff
|
tree
2013-09-13
Teemu Murtol
a
Move mdrun into the wrapper binary
.
commit
|
commitdiff
|
tree
2013-09-13
Teemu
M
urtola
M
ake parse_common_
a
r
g
s() not exit
.
commit
|
commitdiff
|
tree
2013-09-13
Teemu
M
ur
t
ola
Remove unused
-
man
o
utput fo
r
mats
.
commit
|
commitdiff
|
tree
2013-09-09
Teemu
M
urtol
a
M
ake gmx_ana_pos_t a C++ class
.
commit
|
commitdiff
|
tree
2013-09-09
Teemu Murt
o
la
Add some
legends to C++ tool o
u
tput
.
commit
|
commitdiff
|
tree
2013-09-08
Teemu Murtola
Remove duplicate
.
nr me
m
ber
s
from sele
c
tion
st
r
ucts
.
commit
|
commitdiff
|
tree
2013-09-08
Teemu M
u
rtola
Remo
v
e gmx
_
ana_
i
ndexmap_
t
:
:bMapSta
t
ic
.
commit
|
commitdiff
|
tree
2013-09-08
Teemu Murto
l
a
Move
gm
x
_
a
na_pos_t::
g
i
nto
g
mx_ana_indexmap_t
.
commit
|
commitdiff
|
tree
2013-09-05
T
eemu Murto
l
a
AbstractAnalysisData
m
odule handling
i
nto a separate
.
.
.
commit
|
commitdiff
|
tree
2013-09-01
Teemu M
u
rtola
M
e
rge "Merge branch
r
e
l
e
as
e
-4-6 into master"
commit
|
commitdiff
|
tree
2013-08-30
David
v
an der Spoel
Upd
a
ted
g_clu
s
ter
commit
|
commitdiff
|
tree
2013-08-30
T
eem
u
Murtola
C
l
e
a
n-up and improvements in
C++ tools
.
commit
|
commitdiff
|
tree
2013-08-25
Mark Abraham
Split up Verlet SIMD ke
r
nels for fast
e
r compilation
commit
|
commitdiff
|
tree
2013-08-25
Mark Abraham
Fix d
e
t
e
c
tion an
d
suggest
i
on i
n
gmx_cp
u
i
d
for IBM QPX
commit
|
commitdiff
|
tree
2013-08-25
Berk H
e
ss
introduc
e
d nbnx
n
data structure for
bounding boxe
s
commit
|
commitdiff
|
tree
2013-08-25
Mark Abraham
F
i
xes for Bluegen
e
/Q
commit
|
commitdiff
|
tree
2013-08-25
Mark Abraha
m
C
onsolidated
NBN
x
N SIMD kernel utili
t
y routines
commit
|
commitdiff
|
tree
2013-08-25
Ma
r
k Abr
a
ham
F
i
x
minor wallcy
c
le output issues
commit
|
commitdiff
|
tree
2013-08-25
M
a
rk
Abra
h
a
m
Fixed GMX_DD_DUM
P
_GR
I
D
commit
|
commitdiff
|
tree
2013-08-24
Teemu
M
urtola
F
ine-tune copyright printing
.
commit
|
commitdiff
|
tree
2013-08-21
Teemu Murto
l
a
Statistics fo
r
g
mx-dista
n
ce
.
commit
|
commitdiff
|
tree
next