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When writing TNG include file closing in wallcycle.
2014-09-01
Magnu
s
Lundborg
When writing T
N
G
include fi
l
e closing in
w
a
l
l
c
ycle
.
commit
|
commitdiff
|
tree
2014-09-01
Mark Abr
a
ham
Fi
x
and doc
u
ment issues wi
t
h template
.
cpp
commit
|
commitdiff
|
tree
2014-09-01
M
a
rk
A
br
a
ham
Mer
g
e "Merge bran
c
h releas
e
-4
-
6
into r
e
lease
-
5-0" into
.
.
.
commit
|
commitdiff
|
tree
2014-09-01
Mark Abraham
Fixes and upd
a
t
e
s
to
B
lueGen
e
/Q support
commit
|
commitdiff
|
tree
2014-09-01
Mark Abra
h
am
Merge "Merge branch releas
e
-4-6 i
n
to release-5-0" into
.
.
.
commit
|
commitdiff
|
tree
2014-08-31
Eri
k
Lin
d
ahl
Added negative
z
ero preprocessor constants
commit
|
commitdiff
|
tree
2014-08-28
Berk He
s
s
Fixe
d
two PME issues with
M
P
I
+
O
pe
n
MP
commit
|
commitdiff
|
tree
2014-08-24
B
erk Hess
Init
i
al
i
ze unused velocity co
n
stra
i
nt components
commit
|
commitdiff
|
tree
2014-08-23
Mar
k
Abraham
Unify d
o
cumen
t
at
i
o
n
for we
b
page build
commit
|
commitdiff
|
tree
2014-08-22
Mar
k
Abraham
Fix z
l
ib usage with TNG
commit
|
commitdiff
|
tree
2014-08-21
Magn
u
s L
u
n
d
bo
r
g
F
ixed T
N
G
mem
o
r
y
align
m
e
n
t problem and res
e
t pointers
.
commit
|
commitdiff
|
tree
2014-08-20
Erik
Lin
d
ahl
Ad
d
_GNU_SOURCE=1
t
o
f
ind
clone()
w
ith PGI
commit
|
commitdiff
|
tree
2014-08-20
Roland Schulz
C
h
ange error to warning f
o
r
miss
i
ng
O
MP_
N
UM_THREAD
S
commit
|
commitdiff
|
tree
2014-08-20
Er
i
k
Lindahl
Fix matrix pointer dereference bug
in update
.
c
commit
|
commitdiff
|
tree
2014-08-20
Erik Lindahl
En
a
bl
e
SIMD register calling convention with gmx_simd
c
all
commit
|
commitdiff
|
tree
2014-08-20
E
r
i
k Lindahl
Add cycle counters for 64-bit ARM
commit
|
commitdiff
|
tree
2014-08-20
Eri
k
Lindahl
Shorten plugin
c
o
nfiguration messag
e
commit
|
commitdiff
|
tree
2014-08-17
Erik L
i
ndahl
Fix Po
r
tl
a
nd compiler
warnings
commit
|
commitdiff
|
tree
2014-08-17
Berk Hess
Halved the cost of
the
p
ull communicati
o
n
commit
|
commitdiff
|
tree
2014-08-17
Rola
n
d Schu
l
z
Don't build t
e
sts
until they are run
commit
|
commitdiff
|
tree
2014-08-16
M
ark Abraham
Fix
g
mx tune_pme with LJ-PME
commit
|
commitdiff
|
tree
2014-08-16
Mark Abraha
m
Fix
wall
c
ycle counting with md
-
vv, sd and sd2
commit
|
commitdiff
|
tree
2014-08-16
Teemu Mu
r
tola
Disa
b
l
e
analysisdat
a
ge
n
eric t
e
sts
if no
t
compilable
commit
|
commitdiff
|
tree
2014-08-14
Berk Hess
C
orrec
t
e
d
S
IMD
m
ath o
v
erflow
doc
u
mentation
commit
|
commitdiff
|
tree
2014-08-11
Ste
f
a
n
Fleischmann
Avoid stack
o
verflow
on Windo
w
s
w
ith CMake > 2
.
8
.
10
.
2
commit
|
commitdiff
|
tree
2014-08-10
E
r
i
k
L
indahl
Imp
r
ove G
r
o
mac
s
porta
b
ility
commit
|
commitdiff
|
tree
2014-08-10
Erik Lindahl
Replace __LP64
_
_ with check for pointer size
commit
|
commitdiff
|
tree
2014-08-10
Berk Hess
Added check
s
for T
P
I + Ver
l
et sc
h
em
e
commit
|
commitdiff
|
tree
2014-08-10
Roland Schu
l
z
Check M
D
5sum for regressiontest
commit
|
commitdiff
|
tree
2014-08-07
E
rik
L
i
ndahl
Fix p
o
r
t
abil
i
ty
issue with ArrayRef init
i
a
lize
r
overloading
commit
|
commitdiff
|
tree
2014-08-07
Erik Lin
d
ahl
Changed names of tes
t
files to a
v
oid
F
ujit
s
u compiler bug
commit
|
commitdiff
|
tree
2014-08-05
B
e
rk Hess
Fix hang with L
J
-PME
a
nd empty doma
i
n
s
commit
|
commitdiff
|
tree
2014-08-05
R
o
land Schu
l
z
Workaround for ICC 14
commit
|
commitdiff
|
tree
2014-08-01
Erik Lindah
l
Added tes
t
s
for
d
en
o
rmal an
d
underflow for
s
imd
e
xp
(
)
commit
|
commitdiff
|
tree
2014-07-28
Roland Schulz
F
ix bu
i
ld
of
binary pack
a
g
e
commit
|
commitdiff
|
tree
2014-07-28
Roland S
c
hulz
Remove R
a
ndom123/features
commit
|
commitdiff
|
tree
2014-07-25
Roland Sch
u
lz
Workaround for
I
CC
14 bug
commit
|
commitdiff
|
tree
2014-07-24
R
o
land
Schu
l
z
F
i
x Cygwi
n
+Shared-Libs+FFTW
commit
|
commitdiff
|
tree
2014-07-21
Roland Schulz
Fi
x
GMX_NONBONDED_NUM_THRE
A
DS!=GMX_PAIRSE
A
R
C
H_
N
UM_THR
E
ADS
commit
|
commitdiff
|
tree
2014-07-16
Teemu Murtola
Fix HTML he
l
p and man pa
g
es for c
o
mmands w
i
th dashes
commit
|
commitdiff
|
tree
2014-07-13
Erik L
i
ndahl
Avoid clang/32 optimization
affectin
g
IEEE endian
detection
commit
|
commitdiff
|
tree
2014-07-11
Teemu Mur
t
ola
Fix H
T
ML links that c
o
ntain fil
e
e
x
tensi
o
ns
commit
|
commitdiff
|
tree
2014-07-09
Mark
A
braham
Quieten repeated cmake
runs
commit
|
commitdiff
|
tree
2014-07-09
Roland
S
chul
z
F
i
x
Cyg
w
in build
commit
|
commitdiff
|
tree
2014-07-08
Erik Lindahl
Ma
k
e I
E
EE754 ch
e
ck more robust
commit
|
commitdiff
|
tree
2014-07-08
Teemu Murtol
a
Make selecti
o
ns ignore \r
i
n i
n
put
commit
|
commitdiff
|
tree
2014-07-07
Mark Abraham
F
i
x tar
b
all and install, particularly
fo
r
INSTALL
commit
|
commitdiff
|
tree
2014-07-05
Magnus Lundborg
F
ix b
u
g causi
n
g reading next
frame not to
stop
.
commit
|
commitdiff
|
tree
2014-07-05
Magnus
L
u
nd
b
or
g
F
i
x
tng_num_frame_s
e
t
s_get()
with no f
r
ame
sets
.
commit
|
commitdiff
|
tree
2014-07-05
Teemu M
u
rtola
Reinstan
t
iate
unso
r
t
e
d index gro
u
p check
commit
|
commitdiff
|
tree
2014-07-05
Roland
Sc
h
ulz
Add running tests to install
-
g
u
ide
commit
|
commitdiff
|
tree
2014-07-05
T
e
emu Murto
l
a
U
p
date
s
ome installation-rela
t
ed d
o
cs
commit
|
commitdiff
|
tree
2014-07-01
Mark Abraham
Fix GMoc
k
to work on MSVC
commit
|
commitdiff
|
tree
2014-06-29
Mark
A
br
a
h
a
m
R
e
f
er
to
"m
i
xed" precision in
u
ser-facing docum
e
n
tation
commit
|
commitdiff
|
tree
2014-06-29
B
e
rk Hess
Tak
e
LJ-
P
M
E
into accou
n
t for t
a
ble
s
p
a
cing
commit
|
commitdiff
|
tree
2014-06-29
Er
i
k Lindah
l
Fixed
free energy with LJ-PM
E
commit
|
commitdiff
|
tree
2014-06-29
Mark Abraham
Convert install g
u
ide
t
o
mark
d
own
commit
|
commitdiff
|
tree
2014-06-29
Mark Abraham
Merge "
M
erge
release-4-
6
int
o
r
elease
-
5-0
"
into r
e
l
e
ase-5-0
commit
|
commitdiff
|
tree
2014-06-29
Berk Hes
s
Updat
e
d LJ-PME
documentation
commit
|
commitdiff
|
tree
2014-06-29
Rossen Apostolov
Use
cosisten
t
s
t
yle
wh
e
n
ref
e
r
ring to
f
orce fiel
d
s
.
commit
|
commitdiff
|
tree
2014-06-29
Teemu Murtola
Rem
o
ve so
m
e har
d
c
o
ded
select
i
on string bu
f
f
ers
commit
|
commitdiff
|
tree
2014-06-29
R
oland Schulz
Fix detection of i38
6
in tmp
i
commit
|
commitdiff
|
tree
2014-06-29
Erik Lindahl
Enable
rtp
a
ng
l
e/dihe
d
ra
l
e
n
t
r
ies not c
o
n
n
ected by
.
.
.
commit
|
commitdiff
|
tree
2014-06-29
Mich
a
e
l
Shi
r
t
s
Allow printing pote
n
tial energies to
dh
d
l
.
xvg file
commit
|
commitdiff
|
tree
2014-06-29
David v
a
n
d
er Spoel
F
i
xes #1532, S
E
GV
i
n
g_current
.
commit
|
commitdiff
|
tree
2014-06-29
Roland Sc
h
ulz
Mer
g
e "
M
erge br
a
n
c
h 're
l
eas
e
-4-6' into
release-5-0
.
.
.
commit
|
commitdiff
|
tree
2014-06-28
Roland Schulz
Fix error
for no 64bit file support
commit
|
commitdiff
|
tree
2014-06-28
Er
i
k Lindahl
Fixed CMAP gener
a
ti
o
n
for a
l
anine dipeptide spe
c
ial
.
.
.
commit
|
commitdiff
|
tree
2014-06-28
M
agnus Lu
n
dborg
Updat
e
TNG build system
commit
|
commitdiff
|
tree
2014-06-28
M
a
rk Abraham
Use paralle
l
termin
o
logy
more c
o
n
sis
t
ently
commit
|
commitdiff
|
tree
2014-06-28
ngoga
Default SD integrator is
no
w
sd1
by Nicu Goga
commit
|
commitdiff
|
tree
2014-06-27
Erik L
i
ndahl
Always
s
et b-s
t
at
e
posr
e
s
,
even if identical to a-s
t
ate
commit
|
commitdiff
|
tree
2014-06-27
E
rik Lindahl
Update
g_density
to handle
bilaye
r
s better
commit
|
commitdiff
|
tree
2014-06-27
Erik
Lindahl
Fix LJPME
L
orentz
-
Berthelot com
b
i
n
ation rules
commit
|
commitdiff
|
tree
2014-06-27
Rossen Apo
s
to
l
ov
Ch
a
nged linking order to make Extrae
w
ork
.
commit
|
commitdiff
|
tree
2014-06-27
Erik Lin
d
ahl
Improve PDB I/O (keep
o
c
c
upancy, b-
f
actor, element)
commit
|
commitdiff
|
tree
2014-06-27
Carsten Kutzner
Remove ob
s
olete pull-g
e
ome
t
ry o
p
tion 'position'
f
rom
.
.
.
commit
|
commitdiff
|
tree
2014-06-27
Roland Sch
u
l
z
F
i
x Phi Platform file
f
or MPI
commit
|
commitdiff
|
tree
2014-06-27
Erik Lindahl
Avoid w
a
r
n
in
g
s abo
u
t
coupli
n
g
when fre
e
_energy=no
commit
|
commitdiff
|
tree
2014-06-27
Rossen Apo
s
tolov
Added
information
a
bout dihedral restraints
.
commit
|
commitdiff
|
tree
2014-06-27
Rossen A
p
ostolov
Remove install_m
a
nifest
.
txt
d
u
r
ing
m
ake clean
.
commit
|
commitdiff
|
tree
2014-06-26
M
ark
A
braham
Merge "Merge release-
4
-6
i
nto release-5-0" in
t
o release-5-0
commit
|
commitdiff
|
tree
2014-06-25
E
r
ik Lind
a
hl
Updated Amber GBSA
p
ara
m
eters
commit
|
commitdiff
|
tree
2014-06-25
Erik Lindahl
Make source com
p
i
l
e under Linux
X32 ABI
commit
|
commitdiff
|
tree
2014-06-25
Erik Lindahl
Make it
h
a
rder for c
o
mpiler to optimize away SIMD CMake
.
.
.
commit
|
commitdiff
|
tree
2014-06-24
Mark Ab
r
aham
M
a
n
ual fixes
commit
|
commitdiff
|
tree
2014-06-24
Magnus Lundborg
Imp
r
o
ved
c
heck to decide if to add chain/residue
.
commit
|
commitdiff
|
tree
2014-06-24
D
avid van der Sp
o
e
l
Added check in grompp for shells and inputrec issues
.
commit
|
commitdiff
|
tree
2014-06-24
Erik Lindahl
Fi
x
e
d
G
ROMOS assi
g
nment of
P
RO-NH ter
m
inus t
o
r
s
ions
commit
|
commitdiff
|
tree
2014-06-24
Erik Lindahl
Make sure dupl
i
c
a
te
s
bo
n
deds are s
e
t fr
o
m hackbl
o
cks
commit
|
commitdiff
|
tree
2014-06-24
Erik Lindahl
Cl
e
a
n up CMAP
placement in para
m
e
ter list
commit
|
commitdiff
|
tree
2014-06-24
Erik Lindahl
Added mul
t
isim
u
lat
i
on info to l
o
g/output
commit
|
commitdiff
|
tree
2014-06-24
Rossen Apos
t
olov
Exte
n
d version ch
e
cki
n
g/wa
r
nings f
o
r checkpoin
t
co
n
t
inuation
commit
|
commitdiff
|
tree
2014-06-23
Rossen Apostolov
A
d
ded t
i
p5p
t
o the list of watermodels in some FF
.
commit
|
commitdiff
|
tree
2014-06-23
Erik Lindahl
Enable 4-le
t
ter resname in PDB outpu
t
, k
e
e
ps more pdbinfo
.
commit
|
commitdiff
|
tree
2014-06-23
Erik Lindahl
Detect non-fat
a
l wa
r
nings
whe
n
tr
y
ing CFla
g
s for sour
c
e
commit
|
commitdiff
|
tree
2014-06-23
Erik Lin
d
a
hl
Enable xvgr output
a
n
d labels for
g_pr
i
ncip
a
l
commit
|
commitdiff
|
tree
2014-06-23
Er
i
k Lindahl
Disa
l
lo
w
extracting V/F from XT
C
f
iles
in g_traj
commit
|
commitdiff
|
tree
2014-06-23
Erik
Lindahl
W
a
r
n
i
f using nstep
s
=
0
wi
t
hout
con
t
inuation
=
yes
commit
|
commitdiff
|
tree
2014-06-21
Vedra
n
Mil
e
tić
Use ${
C
MAKE_INSTALL_LIBDIR
}
as lib directory for tng_i
o
.
.
.
commit
|
commitdiff
|
tree
next