repo.or.cz
/
gromacs
/
AngularHB.git
/
search
commit
grep
author
committer
pickaxe
?
search:
re
summary
|
log
|
graphiclog1
|
graphiclog2
|
commit
|
commitdiff
|
tree
|
refs
|
edit
|
fork
first
·
prev
·
next
Fix data block length when uncompressing TNG data.
2014-09-02
Magnus Lundborg
Fix
d
ata block
len
g
t
h
when uncompress
i
ng TNG
data
.
commit
|
commitdiff
|
tree
2014-09-01
M
agnus
L
undbor
g
TNG: Handle
l
a
r
ge files on 32 bit systems
.
commit
|
commitdiff
|
tree
2014-09-01
J
u
s
tin L
e
mku
l
U
p
dated x-axi
s
label
f
or g_wham
.
commit
|
commitdiff
|
tree
2014-09-01
Magnus Lund
b
or
g
When writing TNG in
c
lude file
c
losing in wallc
y
cle
.
commit
|
commitdiff
|
tree
2014-09-01
Mar
k
Abra
h
am
Fi
x
and do
c
ument
issues w
i
t
h template
.
cpp
commit
|
commitdiff
|
tree
2014-09-01
Mark Abraham
Merge
"Merge bra
n
ch release-4-6
into re
l
ease
-
5-
0
"
i
nto
.
.
.
commit
|
commitdiff
|
tree
2014-09-01
Mark Ab
r
aham
Fixes and updates to
BlueGene/Q s
u
pport
commit
|
commitdiff
|
tree
2014-09-01
Mark Ab
r
a
h
a
m
Merge
"Merge
b
ranc
h
release-4-6 into re
l
ease-5-0
"
into
.
.
.
commit
|
commitdiff
|
tree
2014-08-31
E
r
ik Linda
h
l
Add
e
d neg
a
tive zero
p
re
p
roc
e
ssor const
a
nts
commit
|
commitdiff
|
tree
2014-08-28
Berk Hess
Fixe
d
tw
o
PME issues with MPI+Op
e
n
MP
commit
|
commitdiff
|
tree
2014-08-24
Berk
H
ess
Initialize unuse
d
velocity cons
t
raint com
p
on
e
n
t
s
commit
|
commitdiff
|
tree
2014-08-23
Mark
A
b
raham
U
n
ify
d
o
c
umentation f
o
r
w
eb
p
age bui
l
d
commit
|
commitdiff
|
tree
2014-08-22
Mark Abraham
F
i
x zl
i
b usage with
T
NG
commit
|
commitdiff
|
tree
2014-08-21
M
a
gnus Lun
d
borg
Fixed TNG memory a
l
ignment p
r
obl
e
m and reset pointers
.
commit
|
commitdiff
|
tree
2014-08-20
E
r
ik Linda
h
l
Add _GNU
_
SO
U
RCE=1 to find cl
o
ne() with PGI
commit
|
commitdiff
|
tree
2014-08-20
Roland Schulz
C
hange error to wa
r
ning for missing OMP_NUM_THREADS
commit
|
commitdiff
|
tree
2014-08-20
Eri
k
Li
n
d
a
h
l
Fix matrix pointer der
e
fere
n
ce bug in update
.
c
commit
|
commitdiff
|
tree
2014-08-20
Eri
k
L
i
nd
a
hl
Enable SI
M
D register calli
n
g conventi
o
n
with
g
mx_simd
c
all
commit
|
commitdiff
|
tree
2014-08-20
Erik L
i
ndahl
Add cycle coun
t
ers
fo
r
64-bi
t
A
R
M
commit
|
commitdiff
|
tree
2014-08-20
Erik Lindahl
Shorten plugin confi
g
uration mes
s
age
commit
|
commitdiff
|
tree
2014-08-17
E
ri
k
Lindahl
Fix
P
ortland compiler war
n
ing
s
commit
|
commitdiff
|
tree
2014-08-17
Berk He
s
s
Halved the
cost of
the pull communicat
i
on
commit
|
commitdiff
|
tree
2014-08-17
Roland Schu
l
z
Don't build
t
e
s
ts until they are
run
commit
|
commitdiff
|
tree
2014-08-16
Mark Abraham
Fix
gmx tune_
p
me with L
J
-PME
commit
|
commitdiff
|
tree
2014-08-16
Mar
k
Abraham
Fix wallcycle c
o
u
n
ting with md-vv, sd an
d
sd2
commit
|
commitdiff
|
tree
2014-08-16
T
e
emu
M
urtola
Di
s
a
ble analysisdata generic tests if
not compilable
commit
|
commitdiff
|
tree
2014-08-14
B
er
k
He
s
s
Corrected SIMD m
a
th over
f
low docu
m
entation
commit
|
commitdiff
|
tree
2014-08-11
St
e
fa
n
Fleischmann
Avoid stack overfl
o
w o
n
Windows with CMake
>
2
.
8
.
1
0
.
2
commit
|
commitdiff
|
tree
2014-08-10
E
ri
k
L
i
ndahl
Imp
r
ove Gr
o
m
acs portabi
l
ity
commit
|
commitdiff
|
tree
2014-08-10
Er
i
k
Lind
a
hl
Re
p
lace __LP64__ with che
c
k
for pointer size
commit
|
commitdiff
|
tree
2014-08-10
Berk Hess
Added
checks fo
r
TPI + Verlet scheme
commit
|
commitdiff
|
tree
2014-08-10
Roland
Schulz
Che
c
k
MD5sum
for regressio
n
test
commit
|
commitdiff
|
tree
2014-08-07
Erik
L
indahl
Fix portabilit
y
issue
w
ith
Ar
r
ayRef i
n
itializer
o
verlo
a
ding
commit
|
commitdiff
|
tree
2014-08-07
Erik Lindahl
Cha
n
ged names of test
files to a
v
oid F
u
jits
u
compiler bug
commit
|
commitdiff
|
tree
2014-08-05
B
e
r
k Hess
Fix hang
w
i
t
h LJ-
P
ME a
n
d empty domains
commit
|
commitdiff
|
tree
2014-08-05
Roland
Schulz
Workaround
f
o
r
ICC
14
commit
|
commitdiff
|
tree
2014-08-01
E
rik Lindahl
Added tests f
o
r
denorma
l
and underflow for simd exp()
commit
|
commitdiff
|
tree
2014-07-28
Rol
a
nd Schulz
Fix
b
uild of bin
a
ry package
commit
|
commitdiff
|
tree
2014-07-28
Rol
a
nd Schul
z
Remove Random
1
23/features
commit
|
commitdiff
|
tree
2014-07-25
Roland Schul
z
Wor
k
around for ICC 14
b
ug
commit
|
commitdiff
|
tree
2014-07-24
Rol
a
nd Schulz
F
ix Cygwin+S
h
ared-Libs+
F
FTW
commit
|
commitdiff
|
tree
2014-07-21
Rolan
d
Sc
h
u
lz
Fix GMX_N
O
NB
O
NDED_NUM_THREADS!
=
G
M
X
_PAIRSEARCH
_
NUM_THREA
D
S
commit
|
commitdiff
|
tree
2014-07-16
Te
e
mu
M
urt
o
l
a
Fi
x
HTML help and
m
an pages for command
s
with dashes
commit
|
commitdiff
|
tree
2014-07-13
Eri
k
Lindahl
Avoid clan
g
/32
optim
i
za
t
ion affec
t
ing I
E
EE endian detection
commit
|
commitdiff
|
tree
2014-07-11
T
e
e
m
u
Murtola
Fix HTML links that contain
file extensions
commit
|
commitdiff
|
tree
2014-07-09
Mark Abraham
Quieten repeated cmake runs
commit
|
commitdiff
|
tree
2014-07-09
Roland
S
chulz
Fix Cygw
i
n build
commit
|
commitdiff
|
tree
2014-07-08
E
r
i
k Lindahl
Make IEE
E
754 che
c
k m
o
re
r
obust
commit
|
commitdiff
|
tree
2014-07-08
Teemu Murtol
a
Make selection
s
ignore \
r
in in
p
ut
commit
|
commitdiff
|
tree
2014-07-07
Mark Abraham
Fix tarb
a
ll a
n
d install, p
a
rticu
l
arly for INSTALL
commit
|
commitdiff
|
tree
2014-07-05
M
a
gnus
L
u
ndbor
g
F
ix
bug
causing reading next frame
n
ot to s
t
op
.
commit
|
commitdiff
|
tree
2014-07-05
Magnu
s
Lundborg
Fix tng_num_fra
m
e_set
s
_get() with
no frame
set
s
.
commit
|
commitdiff
|
tree
2014-07-05
Teemu Murtola
Reinstantiate unsorte
d
i
n
dex group check
commit
|
commitdiff
|
tree
2014-07-05
Roland Schulz
A
dd
run
n
i
ng tests
to install-guide
commit
|
commitdiff
|
tree
2014-07-05
Te
e
mu
M
urtola
Up
d
at
e
s
o
m
e installation-
r
elated doc
s
commit
|
commitdiff
|
tree
2014-07-01
M
ar
k
Abraha
m
Fix GM
o
ck t
o
work o
n
MS
V
C
commit
|
commitdiff
|
tree
2014-06-29
Mark
A
braham
Refer to
"mi
x
ed" p
r
ecision in user-facing documentation
commit
|
commitdiff
|
tree
2014-06-29
Berk Hess
Take LJ-PME into account for table spaci
n
g
commit
|
commitdiff
|
tree
2014-06-29
Er
i
k Lindahl
Fixed free energy wit
h
LJ-PME
commit
|
commitdiff
|
tree
2014-06-29
Ma
r
k
Abraham
Convert install guide to markdow
n
commit
|
commitdiff
|
tree
2014-06-29
M
ar
k
Abraham
Merge "Me
r
ge relea
s
e-4-6 into
releas
e
-
5
-0" into release-5-
0
commit
|
commitdiff
|
tree
2014-06-29
Berk Hess
Updated LJ-PME
d
ocu
m
entation
commit
|
commitdiff
|
tree
2014-06-29
Ros
s
en Apostolov
Use
co
s
istent style when
referring to force fi
e
lds
.
commit
|
commitdiff
|
tree
2014-06-29
Teemu Mu
r
tol
a
Re
m
ove some hardc
o
de
d
select
i
on st
r
ing buff
e
r
s
commit
|
commitdiff
|
tree
2014-06-29
R
o
land Schulz
Fix det
e
c
tion of i386 in tmpi
commit
|
commitdiff
|
tree
2014-06-29
Eri
k
L
indahl
E
n
able
r
tp angle/dihedral
entries not co
n
nected by
.
.
.
commit
|
commitdiff
|
tree
2014-06-29
Mich
a
e
l Shirts
All
o
w pr
i
n
t
ing pote
n
t
i
al
energies
to dhdl
.
xvg
file
commit
|
commitdiff
|
tree
2014-06-29
D
avid van
d
e
r Spo
e
l
Fixes #1532,
S
EGV in
g_current
.
commit
|
commitdiff
|
tree
2014-06-29
Rolan
d
Schulz
Merge "Merge
b
ran
c
h
'release-4-6
'
into release-5-0
.
.
.
commit
|
commitdiff
|
tree
2014-06-28
Roland
S
chulz
Fix error for no 64bit file support
commit
|
commitdiff
|
tree
2014-06-28
Erik Lin
d
ahl
F
ixed CMAP
g
ener
a
tion for a
l
anine dipeptide special
.
.
.
commit
|
commitdiff
|
tree
2014-06-28
M
a
gnus Lundborg
Update
T
NG bui
l
d system
commit
|
commitdiff
|
tree
2014-06-28
Mark Abra
h
am
Use parallel terminolo
g
y
m
ore consiste
n
t
l
y
commit
|
commitdiff
|
tree
2014-06-28
ngoga
Default SD
integrator
is n
o
w sd1
by Nicu Gog
a
commit
|
commitdiff
|
tree
2014-06-27
Erik Lindahl
Always set
b-
s
ta
t
e
posres, even if ide
n
t
i
cal to a-
s
t
a
t
e
commit
|
commitdiff
|
tree
2014-06-27
Erik Lindahl
U
pdate
g_densit
y
to
handl
e
bila
y
er
s
better
commit
|
commitdiff
|
tree
2014-06-27
Erik Li
n
da
h
l
Fix L
J
PME Lorentz-Berthelot
c
o
m
bin
a
tion rules
commit
|
commitdiff
|
tree
2014-06-27
Ross
e
n Apo
s
tolov
Changed
l
i
nking o
r
der to
make
E
xtrae work
.
commit
|
commitdiff
|
tree
2014-06-27
Erik
L
indahl
Improve PDB
I/O (keep occu
p
ancy, b-f
a
ctor, element)
commit
|
commitdiff
|
tree
2014-06-27
Carsten
K
utzner
Remove ob
s
ole
t
e
p
u
ll-
g
eometry o
p
tion
'pos
i
tion' f
r
om
.
.
.
commit
|
commitdiff
|
tree
2014-06-27
Rolan
d
Sch
u
lz
F
ix Phi P
l
atform file
for MPI
commit
|
commitdiff
|
tree
2014-06-27
Er
i
k
L
indahl
A
v
oid warn
i
ngs abou
t
coupling whe
n
free_energy=no
commit
|
commitdiff
|
tree
2014-06-27
Rossen Apostolov
Added informat
i
on about di
h
e
d
ra
l
r
e
str
a
ints
.
commit
|
commitdiff
|
tree
2014-06-27
Rossen Apostolo
v
Remove install
_
man
i
fes
t
.
txt du
r
ing make clean
.
commit
|
commitdiff
|
tree
2014-06-26
M
a
rk Abraha
m
Mer
g
e "Merge rele
a
s
e
-4-6 into rel
e
ase-5-0" into
re
l
ease-5-0
commit
|
commitdiff
|
tree
2014-06-25
Erik Lindahl
Up
d
ated Amber GBSA parameters
commit
|
commitdiff
|
tree
2014-06-25
Erik
L
inda
h
l
M
ak
e
source
compile u
n
der
L
i
n
ux X32
ABI
commit
|
commitdiff
|
tree
2014-06-25
Erik
L
inda
h
l
Mak
e
it ha
r
der f
o
r compiler to opt
i
m
iz
e
aw
a
y SIMD CMake
.
.
.
commit
|
commitdiff
|
tree
2014-06-24
Mark Abraha
m
Ma
n
ual
fixes
commit
|
commitdiff
|
tree
2014-06-24
M
a
gnus
L
u
ndborg
Improved check to
d
ecide if to add cha
i
n
/re
s
i
d
ue
.
commit
|
commitdiff
|
tree
2014-06-24
Da
v
id va
n
d
er Spo
e
l
Added check
i
n
grompp for shells
and
i
n
p
u
trec issues
.
commit
|
commitdiff
|
tree
2014-06-24
Erik Lindahl
F
i
x
ed GROMOS assignmen
t
o
f
PRO-NH te
r
minus tor
s
ions
commit
|
commitdiff
|
tree
2014-06-24
Erik Lindahl
M
ake
su
r
e du
p
lica
t
es
b
ondeds
ar
e
se
t
f
r
om hackbloc
k
s
commit
|
commitdiff
|
tree
2014-06-24
Erik Lindahl
Cl
e
an up CMAP
p
lacemen
t
i
n
p
arameter l
i
st
commit
|
commitdiff
|
tree
2014-06-24
Erik Lin
d
ahl
A
d
ded multisimulatio
n
i
n
fo to lo
g
/
o
utpu
t
commit
|
commitdiff
|
tree
2014-06-24
Ro
s
s
en Apostol
o
v
Exten
d
vers
i
on checking/warnings for check
p
oint co
n
tinuation
commit
|
commitdiff
|
tree
2014-06-23
Ross
e
n
Aposto
l
ov
Added tip5p to
the li
s
t
o
f w
a
te
r
mo
d
els in some FF
.
commit
|
commitdiff
|
tree
2014-06-23
Erik Lindahl
Enable 4-lette
r
resname in PDB output, keeps mor
e
pdbinfo
.
commit
|
commitdiff
|
tree
2014-06-23
Erik
Li
n
dahl
D
e
t
e
c
t
n
o
n-fatal w
a
rni
n
g
s
w
hen
trying CFlags
f
o
r source
commit
|
commitdiff
|
tree
2014-06-23
E
rik Lind
a
hl
E
n
a
b
le xvgr outpu
t
and lab
e
ls for g_pri
n
cip
a
l
commit
|
commitdiff
|
tree
next