repo.or.cz
/
gromacs.git
/
search
commit
grep
author
committer
pickaxe
?
search:
re
summary
|
log
|
graphiclog1
|
graphiclog2
|
commit
|
commitdiff
|
tree
|
refs
|
edit
|
fork
first
·
prev
·
next
Added documentation for multidir.
2011-03-10
Sander Pronk
A
d
ded document
a
tion for
m
ultidi
r
.
commit
|
commitdiff
|
tree
2011-03-10
Sander Pronk
Added more
s
upport fo
r
mul
t
idir
.
commit
|
commitdiff
|
tree
2011-03-03
S
a
nder Pronk
Re
p
l
a
ced strdups with gmx_strdups so that they c
a
n
.
.
.
commit
|
commitdiff
|
tree
2011-02-20
Sander Pro
n
k
Mi
n
or fix for when write_dhdl_file=
f
als
e
and delta_lambda
.
.
.
commit
|
commitdiff
|
tree
2011-02-10
Sa
n
der Pronk
Fixed a bug in
g_energy -od
h
commit
|
commitdiff
|
tree
2010-11-19
Sander Pronk
Fixed TMPI_WAIT_FOR_NO_
O
N
E
d
eadloc
k
.
commit
|
commitdiff
|
tree
2010-11-02
Sander Pro
n
k
Fixed double precision e
n
ergy file reading + box matri
x
.
.
.
commit
|
commitdiff
|
tree
2010-10-30
Sander Pr
o
nk
Added Windows
m
acro
for snprintf
.
commit
|
commitdiff
|
tree
2010-10-20
Sande
r
Pronk
f
i
le reading error messages in g_bar
l
e
ss
co
n
fusi
n
g
.
commit
|
commitdiff
|
tree
2010-10-18
Sander P
r
o
n
k
Tries re
c
overy duri
n
g e
r
rors in
.
edr files
.
commit
|
commitdiff
|
tree
2010-10-18
San
d
er P
r
o
nk
Better time checks in
.
edrs w
i
htout version numbers
.
commit
|
commitdiff
|
tree
2010-10-18
Sander Pronk
More st
r
i
n
gent
.
edr file data chec
k
s
.
commit
|
commitdiff
|
tree
2010-10-08
Sander Pr
o
nk
No
w
rea
l
ly fixe
d
locki
n
g
of log fi
l
e
.
commit
|
commitdiff
|
tree
2010-10-07
Sander Pronk
cmake LIB en
v
ironm
e
nt v
a
ria
b
le check, and GMXRC check
.
.
.
commit
|
commitdiff
|
tree
2010-10-05
Sander Pr
o
n
k
Modified FORTRAN a
n
d threads warning
.
commit
|
commitdiff
|
tree
2010-09-30
Sander Pr
o
nk
Erro
r
message on
enabling FOR
T
RAN and threads
.
commit
|
commitdiff
|
tree
2010-09-22
Sander Pronk
A
d
ded missi
n
g in
c
lu
d
e
s t
o
gmx_tune_pme
.
c
commit
|
commitdiff
|
tree
2010-09-17
Sander Pronk
Fixed
mor
e
chec
k
p
o
i
n
ting issues w
i
th
.
edr dh
data
.
commit
|
commitdiff
|
tree
2010-09-17
San
d
e
r Pronk
Che
c
kpoint
s
backward
-
compatible + more consistency
.
.
.
commit
|
commitdiff
|
tree
2010-09-17
Sander Pr
o
nk
Fixed chec
k
pointing bu
g
with
g_bar en
e
rgie
s
commit
|
commitdiff
|
tree
2010-09-16
Sander P
r
on
k
ene
c
onv
now warns when throwing away bloc
k
s with dH
.
.
.
commit
|
commitdiff
|
tree
2010-09-16
Sa
n
der
P
r
on
k
Impr
o
ve
d
performance o
f
g_bar while read
i
ng
.
e
d
r
files
.
.
.
commit
|
commitdiff
|
tree
2010-09-15
Sander Pronk
M
ore scheduler-frie
n
dly
locks for
gmxfio
commit
|
commitdiff
|
tree
2010-09-09
Sander Pr
o
nk
F
ixe
d
a deadlock while closing
files
.
commit
|
commitdiff
|
tree
2010-09-09
Sander P
r
onk
Fixe
d
s
e
gv in trajana due to wrong
cell index calculation
.
commit
|
commitdiff
|
tree
2010-09-08
S
a
nder
Pronk
Fixed segv wh
i
le re
a
ding ov
e
rly long
l
ines
in xvgr
.
c
commit
|
commitdiff
|
tree
2010-09-07
S
ander Pronk
Fixed
s
egfa
u
lt i
n
g_ba
r
with unequally
d
istributed
.
.
.
commit
|
commitdiff
|
tree
2010-09-06
Sander P
r
o
n
k
Me
r
ge
branch
'
relea
s
e-4-5-pa
t
ches' of git
.
gromacs
.
org
.
.
.
commit
|
commitdiff
|
tree
2010-09-06
San
d
e
r Pronk
Fixed read
i
n
g
of older
.
x
v
g file formats in g_bar
commit
|
commitdiff
|
tree
2010-09-06
Sander P
r
onk
Fixed
m
isinterpretation of -b and -e in
g_bar
.
commit
|
commitdiff
|
tree
2010-09-03
Sande
r
Pronk
A
dded missing
w
in
d
ows thre
a
d files
to distribut
i
on
.
.
.
commit
|
commitdiff
|
tree
2010-09-01
Sander Pronk
Sh
a
r
e
d
l
i
braries off by def
a
ult on Windows
.
commit
|
commitdiff
|
tree
2010-09-01
S
a
n
d
er Pronk
Add
e
d
s
u
p
p
ort for P
G
I atom
i
c
s in thread_mpi
.
commit
|
commitdiff
|
tree
2010-09-01
Sander Pronk
Final thread
_
mpi
f
i
x
es (ppc works, no dea
d
locks on
.
.
.
commit
|
commitdiff
|
tree
2010-09-01
Sander
Pronk
Code reorg i
n
thread
_
mpi
commit
|
commitdiff
|
tree
2010-08-31
Sander Pronk
Merge bran
c
h 'relea
s
e-4-5-patches' of git
.
g
r
o
macs
.
org
.
.
.
commit
|
commitdiff
|
tree
2010-08-31
Sander
P
ro
n
k
F
i
x
e
d memory order
i
ng issue on ppc with gcc
&
xlc
.
commit
|
commitdiff
|
tree
2010-08-31
San
d
e
r
Pronk
th
r
ead_mp
i
fixes: gcc
w
orks o
n
powe
r
7, xlc still
d
o
es
.
.
.
commit
|
commitdiff
|
tree
2010-08-31
S
ander Pr
o
nk
Fi
x
ed wa
r
ning in gmx_energy
commit
|
commitdiff
|
tree
2010-08-30
Sand
e
r Pronk
grompp calculates o
u
tput size with dh
data est
i
mate
.
commit
|
commitdiff
|
tree
2010-08-30
Sander Pronk
C
learer er
r
or messages in g_energy
.
commit
|
commitdiff
|
tree
2010-08-30
Sand
e
r Pronk
F
ixed the g
_
energy
-odh
o
pt
i
o
n
to be l
e
ss con
f
using
.
commit
|
commitdiff
|
tree
2010-08-29
S
ander
P
ron
k
M
a
de
t
he dhdl_derivatives o
p
tion
d
o somethin
g
when
.
.
.
commit
|
commitdiff
|
tree
2010-08-27
S
ander P
r
onk
F
ixed begin and end times i
n
g_b
a
r
.
commit
|
commitdiff
|
tree
2010-08-27
S
a
nder Pr
o
nk
M
ore
documentation for g_bar
.
commit
|
commitdiff
|
tree
2010-08-27
San
d
er P
r
onk
Some documentation
c
hanges
.
commit
|
commitdiff
|
tree
2010-08-27
Sande
r
Pronk
Some documentati
o
n change
s
.
commit
|
commitdiff
|
tree
2010-08-26
S
a
nder Pronk
gm
x
_
bar now w
o
rks with derivative histogram sets
.
commit
|
commitdiff
|
tree
2010-08-26
S
a
nder
Pronk
Free
energy histogr
a
m bug f
i
x
e
s
.
commit
|
commitdiff
|
tree
2010-08-26
S
a
nder
Pro
n
k
derivative histogram
s
a
re now wr
i
tten in both
p
ositive
.
.
.
commit
|
commitdiff
|
tree
2010-08-26
S
ander Pronk
g_bar reads dhdl
.
xv
g
files without
d
e
rivatives
.
commit
|
commitdiff
|
tree
2010-08-26
Sander Pronk
Free energy writin
g
t
o
e
ner
.
edr and f
o
ur new options
.
.
.
commit
|
commitdiff
|
tree
2010-08-24
Sander
Pronk
Another try wi
t
h
xlc/ppc atomics
.
.
commit
|
commitdiff
|
tree
2010-08-23
Sander Pron
k
Modified memory ba
r
rier on ppc/xlc
.
commit
|
commitdiff
|
tree
2010-08-23
Sander Pr
o
nk
Enabled
gcc atomic i
n
t
r
insics for
g
c
c on p
p
c
.
commit
|
commitdiff
|
tree
2010-08-23
Sander Pronk
More xlc
ppc
c
hanges t
o
th
r
ead_mpi
commit
|
commitdiff
|
tree
2010-08-23
Sander Pronk
Compl
e
tely r
e
moved
a
ll occu
r
rences of 'in
l
ine
'
for
.
.
.
commit
|
commitdiff
|
tree
2010-08-20
Sander Pronk
Added supp
o
rt for new m
d
p
op
t
ions controlling f
r
e
e
.
.
.
commit
|
commitdiff
|
tree
2010-08-19
Sander Pronk
Fixed g
e
t_libdir() PATH search
.
commit
|
commitdiff
|
tree
2010-08-18
Sander Pr
o
nk
C
m
a
k
e tests
f
or
S
IGUSR1
commit
|
commitdiff
|
tree
2010-08-17
Sa
n
der Pro
n
k
Fixed t
h
read_
m
pi in
l
ine assembly issue
and non-optimized
.
.
.
commit
|
commitdiff
|
tree
2010-08-17
Sander Pronk
fsy
n
c fix for
F
A
H c
o
re
.
commit
|
commitdiff
|
tree
2010-08-16
Sa
n
d
e
r Pronk
Fixed xdr3dfco
o
rd thread saf
e
ty issues
.
commit
|
commitdiff
|
tree
2010-08-16
San
d
er Pronk
Move
d
t
he
O
S
-dependent
p
art of
g
m
x
_fio_fsync() to futi
l
.
c
commit
|
commitdiff
|
tree
2010-08-14
San
d
e
r Pron
k
Fixed an iss
u
e
with gmx_cop
y
_file that would allow
.
.
.
commit
|
commitdiff
|
tree
2010-08-11
S
ander Pronk
C++ typ
e
fi
x
es
in thr
e
ad_
m
pi ato
m
ics
.
commit
|
commitdiff
|
tree
2010-08-11
Sander Pronk
Cma
k
e now honors CFLA
G
S/CXX
F
L
AG
S
as muc
h
as it can
.
commit
|
commitdiff
|
tree
2010-08-09
San
d
e
r
Pronk
S
m
a
l
l fix to deal with possi
b
le overflows in dh binning
.
commit
|
commitdiff
|
tree
2010-08-09
Sander Pronk
Now correctl
y
checkpoin
t
s on
dhd
l
h
is
t
ograms/lis
t
s
.
.
.
commit
|
commitdiff
|
tree
2010-08-06
Sander P
r
onk
BAR calc
u
lations can now sto
r
e energy his
t
ograms in
.
.
.
commit
|
commitdiff
|
tree
2010-08-02
S
a
nder P
r
onk
A
d
d
ed an
u
nin
s
tall target
to CMake builds
.
commit
|
commitdiff
|
tree
2010-08-02
Sander Pr
o
nk
A
d
ded missing
.
h f
i
le
.
commit
|
commitdiff
|
tree
2010-08-02
San
d
er Pronk
Fix
e
d shared library build by removing refere
n
c
es to
.
.
.
commit
|
commitdiff
|
tree
2010-07-30
S
ander Pr
o
nk
More onerou
s
locking o
f
o
p
en_f
i
les in gmx_fio
.
commit
|
commitdiff
|
tree
2010-07-30
S
ander Pronk
Fixed ffclose bug in
futi
l
.
c, gmx
_
fio_clos
e
now check
s
.
.
.
commit
|
commitdiff
|
tree
2010-07-30
Sander Pronk
Merge branch 'm
a
ster' of
g
it
.
gromacs
.
o
r
g:gromacs
commit
|
commitdiff
|
tree
2010-07-30
Sande
r
Pronk
F
ixed a potential mutex problem in gm
x
_
f
io
.
c
commit
|
commitdiff
|
tree
2010-07-29
Sand
e
r
Pronk
.
edr
bl
o
ck gmxd
u
mp fixes
.
commit
|
commitdiff
|
tree
2010-07-27
Sand
e
r Pronk
R
e-a
d
ded
sch
e
d
.
h define in config
.
h
.
cmakein
.
commit
|
commitdiff
|
tree
2010-07-26
Sander Pron
k
Mer
g
e br
a
n
ch 'master' of git
.
groma
c
s
.
org:grom
a
cs
commit
|
commitdiff
|
tree
2010-07-26
Sander Pr
o
nk
Add
e
d s
u
p
p
o
rt for
W
i
ndows
_fseeki
6
4
.
commit
|
commitdiff
|
tree
2010-07-26
S
a
nder Pronk
Windo
w
s f
i
xes
.
commit
|
commitdiff
|
tree
2010-07-26
S
a
nder
P
ro
n
k
M
er
g
e
b
ranch
'master' of git
.
gr
o
m
a
cs
.
org:groma
c
s
commit
|
commitdiff
|
tree
2010-07-26
S
a
n
d
er Pronk
F
i
xed mor
e
thread_mp
i
installat
i
on issues
.
commit
|
commitdiff
|
tree
2010-07-26
Sa
n
der Pronk
M
erge b
r
anch 'master'
of
g
it
.
gromacs
.
org:g
r
omac
s
commit
|
commitdiff
|
tree
2010-07-26
Sander Pron
k
Fix
e
d thre
a
d_
m
pi distributi
o
n
issues
.
commit
|
commitdiff
|
tree
2010-07-26
Sander Pronk
M
e
r
ge bra
n
ch 'master' of git
.
gromacs
.
o
r
g:gromacs
commit
|
commitdiff
|
tree
2010-07-26
S
ande
r
Pr
o
nk
Fixed
f
ault
y
c
ommit
.
commit
|
commitdiff
|
tree
2010-07-26
Sand
e
r Pronk
Remo
v
ed re
d
un
d
ant he
a
der fil
e
s
from thread_mpi
.
commit
|
commitdiff
|
tree
2010-07-25
Sander
P
ron
k
Removed
e
xtraneous argument
from f
i
lter_ter()
.
commit
|
commitdiff
|
tree
2010-07-24
S
a
nder Pronk
New
.
edr file format: now support
s
bloc
k
s of arbitrary
.
.
.
commit
|
commitdiff
|
tree
2010-07-22
Sander Pronk
Small bugfix for
previous commit
.
commit
|
commitdiff
|
tree
2010-07-22
S
ander
P
ron
k
S
e
rialized
a
cce
s
s
t
o
F
ORT
R
AN bin
d
i
n
gs
o
f gro
m
a
c
s's
.
.
.
commit
|
commitdiff
|
tree
2010-07-22
Sa
n
de
r
Pronk
Overl
i
nking iss
u
es with
3
d
pa
r
ty tools fixed for au
t
otools
.
commit
|
commitdiff
|
tree
2010-07-21
Sander Pronk
Rem
o
ved re
f
erence t
o
orig
.
h
in thread_mpi Makefile
.
am
commit
|
commitdiff
|
tree
2010-07-21
Sander
Pr
o
nk
th
r
ead_mpi
h
eader files are now in syn
c
with
s
ource
.
.
.
commit
|
commitdiff
|
tree
2010-07-20
S
a
nder Pronk
S
mall C syntax fix
.
commit
|
commitdiff
|
tree
2010-07-06
Sander
Pron
k
Mi
n
or Wind
o
ws
t
hread fixes
.
commit
|
commitdiff
|
tree
2010-07-05
Sander Pronk
Added option to ingor
e
f
sync failu
r
es
.
commit
|
commitdiff
|
tree
2010-07-05
San
d
er Pronk
More thread
_
mpi fixe
s
.
commit
|
commitdiff
|
tree
next