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TNG version 1.7.5
2015-05-16
Magnus Lundborg
T
NG
version 1
.
7
.
5
commit
|
commitdiff
|
tree
2015-05-16
Alexey Shvetsov
Make bond-atomt
y
p
es case sensit
i
ve
commit
|
commitdiff
|
tree
2015-05-13
Teemu Murtola
Remove
remaini
n
g old-h
t
ml content
commit
|
commitdiff
|
tree
2015-05-10
Mark
A
braham
M
e
r
g
e "Merge branch release-5-0"
commit
|
commitdiff
|
tree
2015-05-10
Teemu Murtola
P
r
int correct order for inclu
d
e
order
/
s
t
y
l
e issues
commit
|
commitdiff
|
tree
2015-05-10
Te
e
mu Murtola
Imp
r
ove buil
d
system
f
or Sphinx
commit
|
commitdiff
|
tree
2015-05-10
Teemu Murtola
Convert developer m
a
n
u
al to
r
s
t
commit
|
commitdiff
|
tree
2015-05-06
Mark Abraham
Fixed recent
l
y-int
r
oduced coupl
e
-lambda warning mes
s
age
commit
|
commitdiff
|
tree
2015-05-06
Szilár
d
Páll
Merge "Merge release-4-6 into release-5-0" into release-5
-
0
commit
|
commitdiff
|
tree
2015-05-06
Mark Abrah
a
m
Fi
x
S
IMD
u
nit tests
o
n
BG/Q
commit
|
commitdiff
|
tree
2015-05-05
T
e
emu Murto
l
a
Avoid rounding err
o
rs affecting re
s
ults
i
n
one test
commit
|
commitdiff
|
tree
2015-04-30
Olivier F
i
se
t
te
Fix error ha
n
dling in g
m
x
_
tmpnam
commit
|
commitdiff
|
tree
2015-04-30
M
i
chael Shirts
Fix fo
r
rar
e
ly occuring replica e
x
change err
o
r
.
commit
|
commitdiff
|
tree
2015-04-28
Mark Abraham
A
d
d a
p
plica
t
ion-clock NVML-based
s
upport for Q
u
adro
.
.
.
commit
|
commitdiff
|
tree
2015-04-27
Mark Abraham
C
l
ean up r
e
m
nants in mdrun
commit
|
commitdiff
|
tree
2015-04-21
Szi
l
á
r
d P
á
l
l
Allow man
u
ally sett
i
n
g
targ
e
t GPU architectures
commit
|
commitdiff
|
tree
2015-04-21
Magnus L
u
ndbor
g
T
N
G versi
o
n
1
.
7
.
3
commit
|
commitdiff
|
tree
2015-04-21
Mark Abraham
Merge
"Merge branch release-5-0"
commit
|
commitdiff
|
tree
2015-04-17
Berk Hes
s
A
d
d va
l
ue_
r
ef and va
l
ue to pull_coord_t
commit
|
commitdiff
|
tree
2015-04-17
Sz
i
lárd Páll
d
e
f
i
ne CUDA ve
r
s
i
on and texobj supp
o
rt in config
.
h
commit
|
commitdiff
|
tree
2015-04-17
Mark Abr
a
ham
Add comment about Andersen themosta
t
a
nd c
o
nst
r
ai
n
ts
commit
|
commitdiff
|
tree
2015-04-17
David van der S
p
oel
Upd
a
ted expon
e
nti
a
l
f
itting to ma
k
e it ro
b
ust
.
commit
|
commitdiff
|
tree
2015-04-08
Berk Hess
Added pull geomet
r
y di
r
ection-relative
commit
|
commitdiff
|
tree
2015-04-01
Ma
r
k A
b
r
a
ham
Initialize
n_tricve
c
fi
e
ld of t_
p
bc always
commit
|
commitdiff
|
tree
2015-04-01
Berk
Hes
s
Corrected force-switch manual
s
e
ction
commit
|
commitdiff
|
tree
2015-03-30
Mark Abraham
Improved man-page machin
e
ry
commit
|
commitdiff
|
tree
2015-03-25
Er
i
k Linda
h
l
Quote from Jen-Hsun at the
N
VIDIA GT
C
conference 2
0
15
commit
|
commitdiff
|
tree
2015-03-19
B
e
rk
Hess
Removed reduction
o
f
dH/dl without FE
commit
|
commitdiff
|
tree
2015-03-13
Mark Ab
r
aham
M
a
de GP
U
war
n
i
n
g me
s
sages more user
f
riendly
commit
|
commitdiff
|
tree
2015-03-12
Berk Hess
Fixed m
d
r
u
n
fp exce
p
tion
with -de
b
ug
commit
|
commitdiff
|
tree
2015-03-11
B
erk
Hes
s
Added
u
p
d
a
te x
c
opy-b
a
c
k t
o
update timer
commit
|
commitdiff
|
tree
2015-03-06
Berk He
s
s
Impr
o
ve threading
o
f
bondeds
commit
|
commitdiff
|
tree
2015-03-06
Mark Abr
a
ham
Restore wallc
y
cle subcounter name to
"
Bo
n
ded F"
commit
|
commitdiff
|
tree
2015-03-05
Mark Abraham
Fix Ande
r
sen t
h
ermos
t
ats
commit
|
commitdiff
|
tree
2015-03-05
Berk Hess
SIMD ac
c
eleration for LINCS
commit
|
commitdiff
|
tree
2015-03-04
Berk H
e
ss
COM pulling options per co
o
r
d, i
m
proved
cylind
e
r
commit
|
commitdiff
|
tree
2015-03-04
Rol
a
n
d Sch
u
lz
F
ix GCC5 warnings
commit
|
commitdiff
|
tree
2015-03-03
Mark A
b
raham
Re-impleme
n
t gmx tune_pme -cp
i
commit
|
commitdiff
|
tree
2015-03-03
Erik Lindahl
Added single-a
c
curacy SIMD doubl
e
math functions
commit
|
commitdiff
|
tree
2015-03-03
Berk He
s
s
Fix
div by
z
ero
in PP/PME ratio
commit
|
commitdiff
|
tree
2015-03-03
Mark Abraham
Add test that plain multi-
s
i
m
ulation wor
k
s
commit
|
commitdiff
|
tree
2015-03-02
David van der Spoel
U
p
date
d
documentat
i
on for electric fields
.
commit
|
commitdiff
|
tree
2015-03-02
Be
r
k
H
ess
Added parent
h
eses for
cas
t
s in SIMD macros
commit
|
commitdiff
|
tree
2015-03-02
R
o
l
and Schulz
Don'
t
searc
h
in
s
t
allation prefix if
binary
is
n
ot f
o
und
commit
|
commitdiff
|
tree
2015-03-02
Ma
r
k Ab
r
aham
Add infra
s
tructure for running
M
PI
in
t
eg
r
ation tests
commit
|
commitdiff
|
tree
2015-02-25
Roland
S
c
hulz
C++ conversion f
o
r
PME sprea
d
/gather
commit
|
commitdiff
|
tree
2015-02-25
Mar
k
A
b
r
aham
Add
c
ontent t
o
user guide
commit
|
commitdiff
|
tree
2015-02-25
Mark
Abraham
Split pme
.
c into mul
t
ipl
e
f
iles
commit
|
commitdiff
|
tree
2015-02-25
M
a
rk Ab
r
aham
Add mdp-option
s
to user guide
commit
|
commitdiff
|
tree
2015-02-24
Be
r
k Hess
Fi
x
ed parallel distribution and th
r
ead count repo
r
ti
n
g
commit
|
commitdiff
|
tree
2015-02-24
Eri
k
Lindahl
Add AV
X
-512F S
I
MD support
commit
|
commitdiff
|
tree
2015-02-18
Mark Abraham
R
eenable
SIMD
for R-B
dihedrals
commit
|
commitdiff
|
tree
2015-02-14
Erik Mark
l
und
gmx hbond
no l
o
nge
r
r
emoves PBC
w
hen none is pr
e
s
ent
commit
|
commitdiff
|
tree
2015-02-13
Mark Abraham
Implemented d
o
cumentati
o
n with
s
phinx
commit
|
commitdiff
|
tree
2015-02-12
V
edran Mi
l
etić
Fix r
e
moval of symlinks created during instal
l
ation
commit
|
commitdiff
|
tree
2015-02-10
Rol
a
nd
Schulz
Don't se
t
CFLAGS for Phi in toolchain
commit
|
commitdiff
|
tree
2015-02-07
Roland Sc
h
ulz
Make
F
indBoost quite
commit
|
commitdiff
|
tree
2015-02-07
Teemu
M
urtola
S
upport mor
e
c
o
m
p
l
ex fixed posi
t
ion selecti
o
ns
commit
|
commitdiff
|
tree
2015-02-06
Berk Hess
Re-e
n
a
b
l
ed SI
M
D
f
or angles
a
n
d
dihedr
a
ls
commit
|
commitdiff
|
tree
2015-02-04
B
erk Hess
C
orrect
C
UD
A
kernel energy flag
commit
|
commitdiff
|
tree
2015-02-02
Rol
a
nd
S
c
h
ulz
Fix FP ex
c
eption in FE
commit
|
commitdiff
|
tree
2015-02-02
Mark Abra
h
a
m
Fix use of simd
.
h
commit
|
commitdiff
|
tree
2015-01-29
Teemu
M
u
rtola
Add inp
u
t file
o
ptions
t
h
at accept miss
i
n
g
files
commit
|
commitdiff
|
tree
2015-01-29
J
o
hn B
a
xter
Remov
e
s s
o
m
e unnecessary t
e
rn
a
ry con
d
i
t
ional
s
commit
|
commitdiff
|
tree
2015-01-24
Teemu Murtola
Improve se
l
e
ction error messages (use exceptio
n
s)
commit
|
commitdiff
|
tree
2015-01-23
Mark Abraham
C
h
a
n
ge some
list
e
d-forces headers to b
e
libra
r
y
-only
commit
|
commitdiff
|
tree
2015-01-23
Teemu M
u
rtol
a
Ig
n
o
r
e
test-only
d
ependency cycles
commit
|
commitdiff
|
tree
2015-01-20
T
eemu Murto
l
a
Make
d
ata file path s
e
arch m
o
re
reusable
commit
|
commitdiff
|
tree
2015-01-20
Teemu Murtola
C
o
nvert forcefi
e
l
d
sea
r
ch to C++
commit
|
commitdiff
|
tree
2015-01-19
E
rik Lindahl
Add
e
d two quotes from Julie Bernauer habilitation
commit
|
commitdiff
|
tree
2015-01-19
Jam
e
s Ba
r
net
t
Add tip4pew
p
a
r
ameters t
o
opl
s
a
a
.
ff
commit
|
commitdiff
|
tree
2015-01-19
Teemu Mur
t
o
l
a
Rem
o
ve An
a
lysisN
e
ighbo
r
ho
o
d::setUseBou
n
dingBox(
)
commit
|
commitdiff
|
tree
2015-01-17
Tee
m
u
Murtola
Merge
"
Merge branch release-5-0"
commit
|
commitdiff
|
tree
2015-01-16
Mark Abra
h
am
Fi
x
Bl
u
eG
e
ne/Q
b
uild
with recent CMake
commit
|
commitdiff
|
tree
2015-01-15
Be
r
k He
s
s
Fix allocation i
s
sue wit
h
VV i
n
t
e
gra
t
or
commit
|
commitdiff
|
tree
2015-01-14
Mark Abraham
Fix and
suppress warn
i
ngs on BlueGene/Q
commit
|
commitdiff
|
tree
2015-01-14
Mark
Ab
r
aham
R
e
factor
O
p
enMP initializatio
n
commit
|
commitdiff
|
tree
2015-01-14
Mark Abraham
Remove
t
emporary symli
n
ks
f
rom pre-5
.
0 tool name
s
commit
|
commitdiff
|
tree
2015-01-09
Mark
Abr
a
ham
Remove mdrun
-t
e
stverlet
commit
|
commitdiff
|
tree
2015-01-08
Teemu
M
urtola
Refactor logic for fin
d
ing share/top
/
files
commit
|
commitdiff
|
tree
2015-01-08
Ma
r
k Abraham
Fix floating-poi
n
t exception
commit
|
commitdiff
|
tree
2015-01-08
T
e
emu
M
ur
t
ola
Closed s
o
me
.
x
v
g files
t
h
at were being left open
commit
|
commitdiff
|
tree
2015-01-07
Teemu M
u
rtola
Split un
i
t
test init
from
t
e
stoptions
.
cpp
commit
|
commitdiff
|
tree
2015-01-06
Teemu Murtola
Use ana
l
ysis nb
s
e
arch for s
u
r
f
ace a
r
ea calculation
commit
|
commitdiff
|
tree
2015-01-05
Teemu M
u
rtola
M
i
nimal C++ replacem
e
nt for rvec
commit
|
commitdiff
|
tree
2015-01-05
T
e
e
m
u
Murtola
Clarify GMX_MPI management
commit
|
commitdiff
|
tree
2015-01-05
Rol
a
nd
S
c
h
ulz
Enabl
e
fp
-
ex
c
eption
s
commit
|
commitdiff
|
tree
2015-01-03
Teemu Murtola
Mino
r
selec
t
ion clarificatio
n
s
commit
|
commitdiff
|
tree
2015-01-03
T
eemu Murtola
Fi
x
c
r
ash
wi
t
h 'z
of
.
.
.
'
within
a
n expression
commit
|
commitdiff
|
tree
2014-12-28
Teemu Murto
l
a
A
d
d he
l
per for generic C+
+
comma
n
d-line modules
commit
|
commitdiff
|
tree
2014-12-22
B
erk Hess
Fixe
d
pbc=xy
+ 2 walls + Verlet sche
m
e
commit
|
commitdiff
|
tree
2014-12-22
Berk
Hess
Fix bug FE + G
P
U + 2/3D domain decomposi
t
ion
commit
|
commitdiff
|
tree
2014-12-17
Teemu
M
urtola
Make 'gmx
s
asa' calculation thread-safe
commit
|
commitdiff
|
tree
2014-12-17
T
e
e
m
u Murtola
Remove some
b
ackw
a
rds-compatibility glue fo
r
Je
n
kins
commit
|
commitdiff
|
tree
2014-12-17
Roland Schulz
M
e
rge
"
M
erge branch
'
r
elease
-
5-0'"
commit
|
commitdiff
|
tree
2014-12-17
Roland Sch
u
lz
F
i
x c
p
pcheck-1
.
67 warnings
commit
|
commitdiff
|
tree
2014-12-16
Teemu
Murtola
Make
'
gmx sasa' volume c
o
mput
a
tion tra
n
slation-invariant
commit
|
commitdiff
|
tree
2014-12-16
Mark Abraham
Move c
o
de to p
r
e
p
a
re for GPU interface rework
commit
|
commitdiff
|
tree
2014-12-15
Roland Schulz
F
ix NVML detection on Win
d
ows
commit
|
commitdiff
|
tree
2014-12-15
M
ark Abraham
Merge
"Merge release-4-6 into release-5-0" into
release-5
-
0
commit
|
commitdiff
|
tree
next