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
Converted some const pointers into const references, per style
2017-07-18
M
a
rk
Abr
a
ham
C
o
nver
t
ed some const
p
ointers into const references
.
.
.
commit
|
commitdiff
|
tree
2017-07-18
Mark Abraham
El
i
m
i
nated
pick_nbnxn_re
s
ources
commit
|
commitdiff
|
tree
2017-07-13
M
a
rk Abraham
More updates t
o
te
s
tin
g
matrix
commit
|
commitdiff
|
tree
2017-07-10
Car
s
ten Kutzner
A
d
ded m
i
ssing
.
mdp file documentation for the en
f
orced
.
.
.
commit
|
commitdiff
|
tree
2017-06-09
Cars
t
en Kut
z
n
er
Moved essentia
l
dynamics initialization call into do_
m
d()
commit
|
commitdiff
|
tree
2017-06-09
Ber
k
Hess
Replace
iso by in
s
tead of
commit
|
commitdiff
|
tree
2017-06-09
Ca
r
sten Kutzner
A
do
p
t and document
implementati
o
n policy f
o
r MD mo
d
ules
commit
|
commitdiff
|
tree
2017-06-08
Berk He
s
s
Fix COM pull force w
i
t
h
SD
commit
|
commitdiff
|
tree
2017-06-07
Berk
Hess
A
v
oid gro
m
pp
ch
a
r
ge warning
with rou
n
di
n
g
commit
|
commitdiff
|
tree
2017-06-05
Szilárd Páll
Add CUDA
8
.
0 + SIMD pre-submit test
commit
|
commitdiff
|
tree
2017-06-04
B
e
rk Hess
Fix c
h
eckpoint reading without ene
r
gy
h
istory
commit
|
commitdiff
|
tree
2017-05-30
M
a
rk Abr
a
ham
Fix NVML erro
r
messages
commit
|
commitdiff
|
tree
2017-05-29
Jiri Kraus
Up
d
ate FindNVML to fix #2061
commit
|
commitdiff
|
tree
2017-05-27
Berk Hess
M
a
de
d
u
plica
t
e atom
s
in
bondeds an error
commit
|
commitdiff
|
tree
2017-05-23
E
r
ik Linda
h
l
Up
d
a
t
ed cool quotes
commit
|
commitdiff
|
tree
2017-05-23
Berk
H
ess
A
d
d con
s
erved
q
uanti
t
y
f
or Beren
d
s
en P-coup
l
e
commit
|
commitdiff
|
tree
2017-05-23
S
zil
á
rd Pál
l
A
d
d bas
i
c doxyg
e
n
for the
V
erlet n
o
nbonded
m
odule
commit
|
commitdiff
|
tree
2017-05-23
Berk Hess
Add
c
onserved q
.
for PR
a
nd Berendsen T-couple
commit
|
commitdiff
|
tree
2017-05-23
B
e
rk Hess
Make DD setup obey PME restri
c
t
ions
commit
|
commitdiff
|
tree
2017-05-22
Berk
H
ess
Intro
d
uce Observable
s
Histo
r
y container
commit
|
commitdiff
|
tree
2016-09-07
Mar
k
Abraham
F
ix LYN charges i
n
amb
e
r
03
commit
|
commitdiff
|
tree
2016-09-07
Mark Abraham
Fix am
b
er03 HI
P
char
g
e
s
commit
|
commitdiff
|
tree
2015-07-05
Te
e
mu Murtola
Improve gmx help -export Sphinx
rebuild behavior
commit
|
commitdiff
|
tree
2014-01-08
Peter Kas
s
o
n
Checkpointing fix f
o
r Native Client
commit
|
commitdiff
|
tree
2013-12-29
P
et
e
r Kasson
P
atch
f
or Native Cli
e
n
t
builds
.
commit
|
commitdiff
|
tree
2013-02-28
Peter K
a
sson
Declaration-
d
efinitio
n
c
onsistency nbxn_cuda_wai
t
_
g
pu
.
commit
|
commitdiff
|
tree
2010-08-10
Peter Kasson
Merge branch 'master' of
git@git
.
gromacs
.
org:gromacs
commit
|
commitdiff
|
tree
2010-07-29
P
e
t
e
r
K
ass
o
n
M
e
rge
branc
h
'master' of g
i
t
@git
.
gromacs
.
org:g
r
omac
s
commit
|
commitdiff
|
tree
2010-07-29
Peter Kasson
Merge branc
h
'master'
of gi
t
@git
.
gromacs
.
o
r
g:gromacs
commit
|
commitdiff
|
tree
2010-07-13
P
eter Kasson
M
erge branch 'ma
s
ter' of
git@g
i
t
.
gromacs
.
org:gromacs
commit
|
commitdiff
|
tree
2010-07-07
Peter Kasson
Changed
#ifd
e
f op
t
i
o
n
t
o allow
f
orced trr
w
rite o
n
.
.
.
commit
|
commitdiff
|
tree
2010-06-30
Peter Kasson
Merge branch 'master' o
f
g
i
t@git
.
gromacs
.
o
rg:groma
c
s
commit
|
commitdiff
|
tree
2010-06-29
Peter Kasson
Merge b
r
anch
'
ma
s
ter' of git@git
.
gromacs
.
org:grom
a
cs
commit
|
commitdiff
|
tree
2010-06-29
Peter Kasson
Added a few com
m
ents to
g
mx_membed
commit
|
commitdiff
|
tree
2010-06-25
Peter Kasson
Merge
branch 'master' of
git@git
.
gromacs
.
o
r
g:grom
a
cs
commit
|
commitdiff
|
tree
2010-06-23
Pet
e
r Kasson
ma
k
e C
M
a
ke with GCC default
to C99 off (gcc 4
.
3 and
.
.
.
commit
|
commitdiff
|
tree
2010-06-20
P
eter Kas
s
on
f
ixed
t
ypo in prev
i
o
us com
m
it
commit
|
commitdiff
|
tree
2010-06-20
Peter
Ka
s
s
o
n
Modified
stat
.
c trr f
i
le check for FAHC
O
RE
.
commit
|
commitdiff
|
tree
2010-06-17
kasso
n
Change
d
HAVE_COPYFILE
check
to HAVE_
C
OPYFILE_H in
futi
l
.
c
commit
|
commitdiff
|
tree
2010-06-17
kasson
M
e
rge branch '
m
aster'
o
f gi
t
://
g
it
.
gro
m
acs
.
org
/
g
r
omacs
commit
|
commitdiff
|
tree
2010-06-16
kas
s
o
n
F
i
x
ing #if statement
.
commit
|
commitdiff
|
tree
2010-06-16
kasson
Added def
i
ned() to #
i
f macros
commit
|
commitdiff
|
tree
2010-06-16
kasson
Merge bra
n
c
h
'mymaste
r
'
commit
|
commitdiff
|
tree
2010-06-16
P
e
ter Kasson
Cha
n
g
ed some
SS
E
t
y
pecasts t
o
macros; fixing ICC/Wind
o
w
s
.
.
.
commit
|
commitdiff
|
tree
2010-05-13
Peter Kasson
ma
d
e #defines consistent: FAH
C
ORE -
>
GM
X
_FAHCORE
commit
|
commitdiff
|
tree
2010-05-11
Peter Kasson
Added #ifdef HAVE_SIG
U
SR1 a
r
ou
n
d SI
G
U
S
R1 re
f
s in sigha
n
dle
r
.
c
commit
|
commitdiff
|
tree
2010-04-17
Peter K
a
ss
o
n
Mer
g
e branch 'master'
o
f gi
t
@git
.
gromacs
.
org
:
gromacs
commit
|
commitdiff
|
tree
2010-04-17
Peter Kasson
Fix
e
s fo
r
W
i
ndows/ICC--typecastin
g
commit
|
commitdiff
|
tree
2010-04-12
ka
s
son
Fixed
d
u
m
b typ
o
s wi
t
h
l
ast commit; 2 error
messages
.
.
.
commit
|
commitdiff
|
tree
2010-04-12
kasso
n
Fi
x
ed typecast
s
that
b
r
o
ke under i
n
t
el compiler + double
.
.
.
commit
|
commitdiff
|
tree
2010-04-09
kasson
Mer
g
e branch 'master'
o
f g
i
t://git
.
g
romacs
.
org
/
g
r
o
m
a
cs
commit
|
commitdiff
|
tree
2010-04-09
kasson
Added line for
Dar
t
commit
|
commitdiff
|
tree
2010-04-04
Peter
K
as
s
on
Merge br
a
nch 'master' o
f
git@git
.
grom
a
cs
.
o
r
g:gromacs
commit
|
commitdiff
|
tree
2010-04-04
Peter Kasson
Merge b
r
anch 'master' of git@
g
i
t
.
g
r
om
a
c
s
.
org:grom
a
cs
commit
|
commitdiff
|
tree
2010-04-04
kasson
A
d
d
ed utility routine
.
commit
|
commitdiff
|
tree
2010-03-25
Peter Kasson
Chang
e
d divid
e
-by-z
e
ro #defin
e
f
r
om divide()
to
di
v
ide_err
.
.
.
commit
|
commitdiff
|
tree
2010-03-15
kasso
n
O
n
e
m
ore typo
.
commit
|
commitdiff
|
tree
2010-03-15
kasson
Fix
e
d
t
yp
o
s in GB
in
n
e
r
d
ielectric commit fo
r
s
o
m
e
.
.
.
commit
|
commitdiff
|
tree
2010-03-15
kasson
Cha
n
ged Generalized Born
s
caling to
u
se
e
psilon_r fo
r
.
.
.
commit
|
commitdiff
|
tree
2010-03-12
Pete
r
Kasson
Fixed C99 -> C sy
n
tax for
md_openmm
.
c
commit
|
commitdiff
|
tree
2010-03-12
Peter Kasson
Rev
e
rted d
u
pl
i
cate fix from ff53e7244c8
3
2
1
55f47269f459ec0ebe
.
.
.
commit
|
commitdiff
|
tree
2010-03-12
P
e
ter Kasson
Mi
n
o
r CMa
k
e tweaks and Windows
modifications
.
commit
|
commitdiff
|
tree
2010-03-09
kasson
Pulled
CMa
k
e op
t
ion out of if statement
t
o fi
x
in
f
inite
.
.
.
commit
|
commitdiff
|
tree
2010-01-27
k
asson
Added ffl
i
bu
t
il to CMa
k
eLists
.
txt
commit
|
commitdiff
|
tree
2010-01-26
kasson
Check for infinite val
u
es in L
I
NCS warn
i
ngs
.
commit
|
commitdiff
|
tree
2010-01-21
kasson
Suppr
e
s
s
warning me
s
sage in FAHCOR
E
.
commit
|
commitdiff
|
tree
2009-12-17
Peter K
a
sson
Merge b
r
anch '
m
ast
e
r' of g
i
t@git
.
g
rom
a
c
s
.
org:gromacs
commit
|
commitdiff
|
tree
2009-12-17
Pe
t
er Kass
o
n
Minor fix for
c
heckpointing
.
commit
|
commitdiff
|
tree
2009-12-14
Peter Kasson
M
e
r
ge
branch 'maste
r
'
of git@g
i
t
.
gromacs
.
org:gromacs
commit
|
commitdiff
|
tree
2009-12-14
Pete
r
Kasson
Ch
a
nged SSE typecasts
b
ack to #define
s
for porta
b
i
lity
.
.
.
commit
|
commitdiff
|
tree
2009-12-14
Peter Kas
s
o
n
Mer
g
e
branch 'master' o
f
git@gi
t
.
gromacs
.
org:grom
a
cs
commit
|
commitdiff
|
tree
2009-12-11
P
eter Kasson
Merge branch
'ma
s
ter'
of g
i
t@git
.
gromacs
.
org
:
gromac
s
commit
|
commitdiff
|
tree
2009-12-10
kasson
Added CMa
k
e
c
ode to enable option of buildi
n
g "old
.
.
.
commit
|
commitdiff
|
tree
2009-12-10
kasson
W
orkarounds
f
or md5
.
commit
|
commitdiff
|
tree
2009-12-10
kas
s
on
A
dded
C
Ma
k
e code to enable o
p
ti
o
n of b
u
ilding "old
.
.
.
commit
|
commitdiff
|
tree
2009-12-10
k
a
sso
n
Fixes f
o
r MKL
.
So
m
eone shou
l
d probably
check compatibility
.
.
.
commit
|
commitdiff
|
tree
2009-12-09
kasson
Merge branch '2
d
pme' of g
i
t
.
gromacs
.
or
g
:gromacs into
.
.
.
commit
|
commitdiff
|
tree
2009-12-07
k
a
sson
Merge branch '2dp
m
e' of git
.
gromacs
.
org
:
gromacs into
.
.
.
commit
|
commitdiff
|
tree
2009-12-07
kasson
Wo
r
k
a
rounds for md5
.
commit
|
commitdiff
|
tree
2009-11-11
Peter Kasson
Merge bra
n
ch 'master' of git@gi
t
.
grom
a
cs
.
o
r
g:gromacs
commit
|
commitdiff
|
tree
2009-11-11
Pete
r
Kasson
PK bugfix for editc
o
n
f
commit
|
commitdiff
|
tree
2009-11-11
P
e
ter Kasson
Merge branc
h
'master' of
g
i
t@git
.
grom
a
c
s
.
org
:
g
r
omacs
commit
|
commitdiff
|
tree
2009-11-11
Peter Kasson
Added -
a
lign and -al
i
gn
c
enter options for e
d
itconf
.
commit
|
commitdiff
|
tree
2009-11-09
Peter Ka
s
son
Mer
g
e branch 'mas
t
er' of git@git
.
gromacs
.
org:g
r
omacs
commit
|
commitdiff
|
tree
2009-11-09
Peter Kass
o
n
Fix to change sequent
i
al numbering in
g
enconf and
r
esid
u
e
.
.
.
commit
|
commitdiff
|
tree
2009-11-09
Peter
K
asson
Residue numb
e
ri
n
g f
u
nctiona
l
it
y
has
c
hanged
.
Added
.
.
.
commit
|
commitdiff
|
tree
2009-11-08
Peter Kasson
Merge branch 'master' of g
i
t@git
.
gromacs
.
o
rg:gromacs
commit
|
commitdiff
|
tree
2009-11-08
P
ete
r
Kass
o
n
Added code
to
re
s
tore old behavi
o
r of genconf -re
n
um
b
er
.
.
.
commit
|
commitdiff
|
tree
2009-11-05
Pet
e
r Kasson
Modified ge
n
restr to all
o
w restrai
n
ing only
pairs within
.
.
.
commit
|
commitdiff
|
tree
2009-10-12
kasson
P
a
tch to ensure no
n
zero XTC in
F
A
H
CO
R
E
.
commit
|
commitdiff
|
tree
2009-08-31
kasson
PK
c
ont
i
nui
n
g merge of tools
.
commit
|
commitdiff
|
tree
2009-08-30
k
a
sson
Tool merge
commit
|
commitdiff
|
tree
2009-08-30
kass
o
n
options for g_m
i
ndist and
g_order
commit
|
commitdiff
|
tree
2009-08-19
kasson
PK added
-
permolec
u
l
e
, -radial,
a
nd -ob features
to
.
.
.
commit
|
commitdiff
|
tree
2009-08-11
kasson
PK inserted check in md
.
c to c
a
t
c
h
NaN
values
in the
.
.
.
commit
|
commitdiff
|
tree
2009-07-28
Peter Ka
s
s
on
PK
-sums o
p
tion for g_densmap to prin
t
1D sums
.
commit
|
commitdiff
|
tree
2009-07-28
Peter Kasso
n
Me
r
ge bran
c
h 'mas
t
er' o
f
git@git
.
gromac
s
.
org:gromac
s
commit
|
commitdiff
|
tree
2009-07-28
P
e
ter
Kasson
PK m
o
di
f
i
ca
t
ion
to allow text o
u
tput of density map
.
.
.
commit
|
commitdiff
|
tree
2009-07-27
Peter
Kasson
PK added exte
r
n C f
o
r rmpbc and atomprop
commit
|
commitdiff
|
tree
2009-07-27
Peter K
a
sson
Merge bran
c
h 'm
a
ster' of git@git
.
gr
o
macs
.
org:gro
m
acs
commit
|
commitdiff
|
tree
next