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TNG version 1.7.3
2015-04-21
Magnus Lundborg
TNG vers
i
on 1
.
7
.
3
commit
|
commitdiff
|
tree
2015-04-21
Ma
r
k A
b
raham
Merge "M
e
rg
e
branch rele
a
se-5-0"
commit
|
commitdiff
|
tree
2015-04-17
B
e
rk Hes
s
Ad
d
value_
r
ef
and value
to pull_c
o
ord_t
commit
|
commitdiff
|
tree
2015-04-17
Szil
á
rd Páll
define CUDA version
and t
e
xobj sup
p
o
r
t i
n
c
o
n
fig
.
h
commit
|
commitdiff
|
tree
2015-04-17
Mark Abraham
A
dd comment about
A
nderse
n
themos
t
at and cons
t
ra
i
nts
commit
|
commitdiff
|
tree
2015-04-17
Davi
d
v
a
n
der Spoel
U
p
dated exponential fitt
i
ng
to make it robust
.
commit
|
commitdiff
|
tree
2015-04-08
Berk
Hes
s
A
dded pu
l
l geometry direction-relative
commit
|
commitdiff
|
tree
2015-04-01
Mar
k
Abraha
m
Initialize n_tricvec field of
t_pbc always
commit
|
commitdiff
|
tree
2015-04-01
Berk He
s
s
Cor
r
ect
e
d force-sw
i
tch manual section
commit
|
commitdiff
|
tree
2015-03-30
Mark Ab
r
ah
a
m
I
m
proved
m
an-page machinery
commit
|
commitdiff
|
tree
2015-03-25
Er
i
k Lindahl
Quo
t
e from Jen-Hsu
n
a
t
the NV
I
DIA GTC c
o
nfer
e
nc
e
2015
commit
|
commitdiff
|
tree
2015-03-19
B
e
r
k
Hess
R
emov
e
d redu
c
tion of dH/dl w
i
thout FE
commit
|
commitdiff
|
tree
2015-03-13
Mark Abraham
M
ade GPU w
a
rning mes
s
a
g
es
mo
r
e user friendly
commit
|
commitdiff
|
tree
2015-03-12
Berk Hes
s
F
i
xed mdrun fp exception
w
i
t
h -debug
commit
|
commitdiff
|
tree
2015-03-11
Berk Hess
Added up
d
ate x copy-back to update timer
commit
|
commitdiff
|
tree
2015-03-06
Berk Hess
Improve
t
hr
e
a
ding
of bond
e
ds
commit
|
commitdiff
|
tree
2015-03-06
Mark Abr
a
ham
Restore wa
l
lcycle subcounter name to "
B
onde
d
F"
commit
|
commitdiff
|
tree
2015-03-05
Mark Abraham
Fix Anderse
n
thermostats
commit
|
commitdiff
|
tree
2015-03-05
Berk H
e
ss
S
I
MD acc
e
lerat
i
on for LIN
C
S
commit
|
commitdiff
|
tree
2015-03-04
Berk Hess
COM
pulling options p
e
r co
o
rd, improve
d
cylinder
commit
|
commitdiff
|
tree
2015-03-04
Ro
l
a
n
d Schulz
Fix GCC5 warnin
g
s
commit
|
commitdiff
|
tree
2015-03-03
Mark Abraham
Re-impl
e
m
ent
gmx tun
e
_
pme
-cpi
commit
|
commitdiff
|
tree
2015-03-03
Erik Lindah
l
Added singl
e
-accuracy SI
M
D
d
o
uble
m
ath functions
commit
|
commitdiff
|
tree
2015-03-03
Berk H
e
ss
Fix
d
iv b
y
zero in PP
/
PME ra
t
io
commit
|
commitdiff
|
tree
2015-03-03
M
a
r
k Abraham
Add te
s
t
t
h
at plain multi-simulation
works
commit
|
commitdiff
|
tree
2015-03-02
D
avid v
a
n de
r
Spoel
Updated documen
t
atio
n
for
el
e
ctric fields
.
commit
|
commitdiff
|
tree
2015-03-02
Berk Hes
s
Ad
d
e
d pa
r
entheses for casts in
S
IMD macros
commit
|
commitdiff
|
tree
2015-03-02
Roland Schulz
Don't search installation prefix if binary is
n
o
t
found
commit
|
commitdiff
|
tree
2015-03-02
Ma
r
k
Abraham
Ad
d
infrastructure for
r
u
nning M
P
I inte
g
ratio
n
test
s
commit
|
commitdiff
|
tree
2015-02-25
Roland Sc
h
ulz
C
++ conver
s
ion fo
r
PME spread/g
a
ther
commit
|
commitdiff
|
tree
2015-02-25
Mark
A
braham
Add conten
t
to us
e
r g
u
id
e
commit
|
commitdiff
|
tree
2015-02-25
Mark Abraha
m
Split pme
.
c into multiple files
commit
|
commitdiff
|
tree
2015-02-25
M
a
rk Abraham
Add md
p
-options
to u
s
e
r
g
u
ide
commit
|
commitdiff
|
tree
2015-02-24
Berk Hess
Fixed pa
r
allel
distribution and thread count reporting
commit
|
commitdiff
|
tree
2015-02-24
Eri
k
Lin
d
ahl
Add
A
V
X
-
512F
S
IMD
s
upport
commit
|
commitdiff
|
tree
2015-02-18
Mark Abrah
a
m
R
e
enable
SIMD for R-
B
dihed
r
als
commit
|
commitdiff
|
tree
2015-02-14
Erik Mark
l
u
n
d
gmx hbond no lon
g
er removes PBC
wh
e
n
n
one is pr
e
se
n
t
commit
|
commitdiff
|
tree
2015-02-13
M
a
r
k
Abraha
m
Implemented documentation with s
p
h
i
nx
commit
|
commitdiff
|
tree
2015-02-12
Vedran Mil
e
ti
ć
F
i
x
r
emov
a
l of s
y
ml
i
nks c
r
eated during installat
i
on
commit
|
commitdiff
|
tree
2015-02-10
R
o
l
an
d
Schulz
Don
'
t
s
e
t CFLAGS for
Phi in toolch
a
in
commit
|
commitdiff
|
tree
2015-02-07
Rola
n
d Sch
u
l
z
M
a
ke FindBoo
s
t qu
i
te
commit
|
commitdiff
|
tree
2015-02-07
Teemu Murtola
Support more complex fixed
p
osition selectio
n
s
commit
|
commitdiff
|
tree
2015-02-06
Berk Hess
Re-enabl
e
d SIMD for angles and dihedrals
commit
|
commitdiff
|
tree
2015-02-04
Berk He
s
s
Correct C
U
DA kernel
energy flag
commit
|
commitdiff
|
tree
2015-02-02
Rola
n
d S
c
h
u
lz
Fix FP exception in FE
commit
|
commitdiff
|
tree
2015-02-02
M
a
rk
Abraha
m
F
i
x
use of simd
.
h
commit
|
commitdiff
|
tree
2015-01-29
Teemu Murtola
Add input file options that acce
p
t missing files
commit
|
commitdiff
|
tree
2015-01-29
J
o
h
n Baxter
Rem
o
ves
s
om
e
unnecessary ternary conditionals
commit
|
commitdiff
|
tree
2015-01-24
Teemu Murtola
Improve s
e
lection error
messages (use exce
p
tions)
commit
|
commitdiff
|
tree
2015-01-23
Mar
k
Abraham
C
hange s
o
me listed-force
s
head
e
rs to be library-only
commit
|
commitdiff
|
tree
2015-01-23
Teemu Murto
l
a
Ignore
t
est-only dependency cycl
e
s
commit
|
commitdiff
|
tree
2015-01-20
Teemu Murtola
Make data file
p
ath search m
o
r
e
reusable
commit
|
commitdiff
|
tree
2015-01-20
Teemu Murtola
Convert f
o
r
ce
f
ield se
a
rch to C++
commit
|
commitdiff
|
tree
2015-01-19
E
rik Li
n
dahl
Added
t
wo quotes fr
o
m
J
ulie
Be
r
nauer
habilita
t
ion
commit
|
commitdiff
|
tree
2015-01-19
Ja
m
es Barn
e
t
t
Add tip4pew pa
r
ame
t
ers to oplsaa
.
f
f
commit
|
commitdiff
|
tree
2015-01-19
Te
e
mu Mur
t
ola
Remove
A
nalysis
N
ei
g
hborhood
:
:setUseBoun
d
ingBox()
commit
|
commitdiff
|
tree
2015-01-17
T
e
emu Murtol
a
M
erge "Merge b
r
anch
r
elease-
5
-0"
commit
|
commitdiff
|
tree
2015-01-16
Mark A
b
raham
Fi
x
BlueGe
n
e/Q build with
r
e
cent CMak
e
commit
|
commitdiff
|
tree
2015-01-15
Berk Hess
Fix allocati
o
n
iss
u
e wi
t
h VV integra
t
or
commit
|
commitdiff
|
tree
2015-01-14
Mark
A
b
r
aham
Fix and s
u
pp
r
ess w
a
rnin
g
s on
BlueG
e
ne
/
Q
commit
|
commitdiff
|
tree
2015-01-14
Mark
Abraham
Ref
a
ctor Ope
n
MP initi
a
l
izatio
n
commit
|
commitdiff
|
tree
2015-01-14
Mark A
b
r
a
h
am
Remove
t
empor
a
ry symlinks from
p
re-
5
.
0 tool names
commit
|
commitdiff
|
tree
2015-01-09
Mark Abraha
m
Re
m
ove mdru
n
-test
v
erlet
commit
|
commitdiff
|
tree
2015-01-08
Teemu Murtola
Refactor logic
f
or findi
n
g share/top/ f
i
les
commit
|
commitdiff
|
tree
2015-01-08
M
a
r
k Ab
r
ah
a
m
F
ix floating
-
point excepti
o
n
commit
|
commitdiff
|
tree
2015-01-08
Teemu Murto
l
a
Clo
s
e
d some
.
xv
g
files
th
a
t were bein
g
l
e
ft
open
commit
|
commitdiff
|
tree
2015-01-07
Teemu Murt
o
l
a
Split unit
test
i
nit from te
s
topt
i
ons
.
cpp
commit
|
commitdiff
|
tree
2015-01-06
T
e
emu Murt
o
l
a
U
se an
a
lysis n
b
sear
c
h for surf
a
ce area cal
c
ulation
commit
|
commitdiff
|
tree
2015-01-05
Te
e
mu Murtol
a
Minimal C++ repla
c
e
me
n
t for rvec
commit
|
commitdiff
|
tree
2015-01-05
Teemu M
u
rtola
Clarify GMX_MPI ma
n
a
gemen
t
commit
|
commitdiff
|
tree
2015-01-05
Roland Sc
h
ulz
Enabl
e
fp-exceptions
commit
|
commitdiff
|
tree
2015-01-03
Teemu Murtola
Minor sel
e
ction clar
i
fi
c
ations
commit
|
commitdiff
|
tree
2015-01-03
T
e
e
mu Murt
o
l
a
Fix cr
a
sh with 'z of
.
.
.
' within an
e
xpres
s
ion
commit
|
commitdiff
|
tree
2014-12-28
Te
e
mu
Murtola
Add helper for generic C++ command-line modules
commit
|
commitdiff
|
tree
2014-12-22
Berk Hess
F
i
xed
pbc=xy + 2 walls +
V
erle
t
scheme
commit
|
commitdiff
|
tree
2014-12-22
Ber
k
Hess
Fix bug FE + GPU + 2/3D
d
om
a
i
n
decomposit
i
on
commit
|
commitdiff
|
tree
2014-12-17
Te
e
mu Mur
t
ola
Make 'gmx sasa' cal
c
u
l
ation thread-sa
f
e
commit
|
commitdiff
|
tree
2014-12-17
Teem
u
M
ur
t
ola
Remove som
e
b
ackwa
r
ds-compatibil
i
ty
g
lue for
J
e
nki
n
s
commit
|
commitdiff
|
tree
2014-12-17
Roland S
c
hulz
M
erge "M
e
rge branch 'release-5
-
0'"
commit
|
commitdiff
|
tree
2014-12-17
Roland Schulz
Fix cppcheck-1
.
67 w
a
rnings
commit
|
commitdiff
|
tree
2014-12-16
Teemu Murtol
a
Make 'gmx sasa
'
volume
c
omputation tr
a
nslat
i
on-invarian
t
commit
|
commitdiff
|
tree
2014-12-16
Mark Abraham
Move code to
p
r
e
pare for
G
P
U interface r
e
wo
r
k
commit
|
commitdiff
|
tree
2014-12-15
Roland S
c
hulz
Fix NV
M
L detection
o
n W
i
ndo
w
s
commit
|
commitdiff
|
tree
2014-12-15
M
ark
A
b
raham
Merge "Merge r
e
lease-
4
-
6
into release-5-0" into rele
a
se-5-0
commit
|
commitdiff
|
tree
2014-12-15
T
eemu Murtola
Use new
XML format w
i
th cppcheck
commit
|
commitdiff
|
tree
2014-12-13
Roland Schulz
Use bitmask for bond
e
d
commit
|
commitdiff
|
tree
2014-12-13
David van d
e
r Spoel
Four
new
quote
s
from
aro
u
n
d
th
e
world
.
commit
|
commitdiff
|
tree
2014-12-13
Mar
k
Abraham
Remove heuristic group-scheme neighbour
-
list u
p
dates
commit
|
commitdiff
|
tree
2014-12-13
Mark Abraham
Fix
l
atent
bug in O
p
enMP initialization
commit
|
commitdiff
|
tree
2014-12-11
T
eemu Mu
r
t
ola
Convert gmx rdf to
t
he C+
+
frame
w
ork
commit
|
commitdiff
|
tree
2014-12-10
Teemu Murtola
F
i
x misc
.
analysis ne
i
ghbo
r
hood search issues
commit
|
commitdiff
|
tree
2014-12-09
Teemu Murtola
Track locatio
n
s for
s
election parsing products
commit
|
commitdiff
|
tree
2014-12-09
Carst
e
n Kutzner
Make tune_pme und
e
rs
t
a
n
d the "-n
s
teps" op
t
ion
.
Fixes
.
.
.
commit
|
commitdiff
|
tree
2014-12-08
Mark A
b
r
aham
Merge "Merge r
e
lease-5-0
in
t
o
master"
commit
|
commitdiff
|
tree
2014-12-08
Teemu Murtol
a
Rec
t
angular
g
r
id
f
o
r
a
n
a
lysis nbsear
c
h
commit
|
commitdiff
|
tree
2014-12-08
Berk Hess
Fixed pull coord init wi
t
h
r
ate!=0, t_
s
ta
r
t
!
=0
commit
|
commitdiff
|
tree
2014-12-08
Mark Abraham
Fix group-scheme
b
ug wi
t
h
changing LJ
p
aramete
r
s in FE
commit
|
commitdiff
|
tree
2014-12-08
Berk Hess
A
d
de
d
PB
C
note to comm-mode=angul
a
r
warning
commit
|
commitdiff
|
tree
2014-12-08
Mark Abraham
Add b
a
sic GPU
s
u
pport
f
or g
m
x tune-pme
commit
|
commitdiff
|
tree
2014-12-06
Teemu Murt
o
la
Sim
p
lify analy
s
i
sdat
a
parallelism mode
l
commit
|
commitdiff
|
tree
next