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Fixed bug in gmx_sumf_comm where a double array was passed to an MPI function expecti...
2010-07-06
David
va
n
der Spoel
Fi
x
ed bug in gmx_sumf_comm w
h
ere a double array was
.
.
.
commit
|
commitdiff
|
tree
2010-07-03
David van
d
er
Spoel
Fixed include statements such
t
h
at double precis
i
o
n
.
.
.
commit
|
commitdiff
|
tree
2010-07-02
David va
n
d
e
r S
p
oel
Merg
e
branch
'
maste
r
' of git
.
gromacs
.
org
:
gromac
s
commit
|
commitdiff
|
tree
2010-07-02
David van der Spoel
Made removing pbc non-sta
t
ic
.
This affects ma
n
y
a
nalysis
.
.
.
commit
|
commitdiff
|
tree
2010-07-02
D
a
vid van der Sp
o
el
Merge branch '
m
ast
e
r' of
g
it
.
grom
a
cs
.
o
rg:grom
a
cs
commit
|
commitdiff
|
tree
2010-07-02
D
avid van der Sp
o
el
Fix
e
d bu
g
h
t
tp://bugzilla
.
gromacs
.
org/show_bug
.
c
g
i
.
.
.
commit
|
commitdiff
|
tree
2010-06-30
David v
a
n
d
er
Spoe
l
F
i
xed http:
/
/
b
ug
z
illa
.
gr
o
macs
.
org/show_bug
.
cgi?id=457
.
.
.
commit
|
commitdiff
|
tree
2010-06-30
David va
n
der Spoel
Merge
b
ra
n
ch 'master' of git
.
gro
m
ac
s
.
o
rg:gr
o
macs
commit
|
commitdiff
|
tree
2010-06-30
David van der Spoel
Fix
e
d bug in b-factors o
u
tp
u
t by g_
c
o
nfrms
.
Th
e
y w
e
re
.
.
.
commit
|
commitdiff
|
tree
2010-06-27
David van der Spoel
A
dded missing a
r
gument
s
tep to t
r
otter_update
.
H
ow
.
.
.
commit
|
commitdiff
|
tree
2010-06-27
D
avid van de
r
Spoel
M
e
r
g
e branch '
m
aster' of gi
t
.
gr
o
ma
c
s
.
org:groma
c
s
commit
|
commitdiff
|
tree
2010-06-27
David van der S
p
oel
Updated CMakeLists
.
txt in
ngmx directory to excl
u
de
.
.
.
commit
|
commitdiff
|
tree
2010-06-27
David van der Spoel
Fixe
d
many issues r
e
garding to compi
l
ation with C+
.
.
.
commit
|
commitdiff
|
tree
2010-06-18
David va
n
der Spoe
l
Fixed Makefile
.
am
l
ead
i
ng to warn
i
n
g
s
.
commit
|
commitdiff
|
tree
2010-06-14
D
a
vid van de
r
S
p
oel
Fixed make
_
edi
.
c
commit
|
commitdiff
|
tree
2010-06-14
Da
v
id
v
an der Spo
e
l
Merge branch 'master' of
git
.
g
r
omacs
.
org:gromacs
commit
|
commitdiff
|
tree
2010-06-14
David
van d
e
r Spoel
A
dd
e
d more
fixes in com
m
e
nt t
e
xts, generous
l
y provide
d
.
.
.
commit
|
commitdiff
|
tree
2010-06-12
David van der
S
poel
Fixed a lot of spelling
e
r
rors in commen
t
s
a
n
d docume
n
tat
i
o
n
.
.
.
commit
|
commitdiff
|
tree
2010-06-11
Dav
i
d van der S
p
oel
Merge b
r
anc
h
'master' of git
.
grom
a
cs
.
o
rg:gromacs
commit
|
commitdiff
|
tree
2010-06-11
D
a
vid v
a
n
der Spoel
Fixed force f
i
eld f
i
les for
A
T
P in orde
r
t
o clear bu
g
commit
|
commitdiff
|
tree
2010-06-10
David van der
S
poel
Merge
b
ranch
'master' of git
.
g
romacs
.
o
r
g:gro
m
acs
commit
|
commitdiff
|
tree
2010-06-10
David van d
e
r S
p
oel
Made legend more or less
w
o
r
k i
n
g_chi
.
Don't k
n
ow
.
.
.
commit
|
commitdiff
|
tree
2010-06-10
David van der Spoel
Fi
x
ed SEGV in g_chi as descri
b
ed i
n
b
ug 430
.
commit
|
commitdiff
|
tree
2010-06-10
David van der Spoe
l
Added opti
o
n
-nopbc to g_rm
s
dist in order to fi
x
commit
|
commitdiff
|
tree
2010-06-10
David van der Spoel
Pedan
t
ic chang
e
i
n the check w
h
e
t
her a filen
a
me
i
s
.
.
.
commit
|
commitdiff
|
tree
2010-06-10
Davi
d
van der Spo
e
l
Renam
e
d
so
m
e p
r
o
g
r
a
ms t
o
fol
l
ow the g_ doctrin
e
:
luck
.
.
.
commit
|
commitdiff
|
tree
2010-06-10
David van der Sp
o
el
C
leaned up and renamed
f
iles in ngmx dir
e
ctory
t
o bette
r
.
.
.
commit
|
commitdiff
|
tree
2010-06-10
David v
a
n
der Sp
o
el
Re
n
a
med some fil
e
s
in
a
roundabout way to adh
e
re to
.
.
.
commit
|
commitdiff
|
tree
2010-06-10
David van der Spoel
Remove
d
averag
e
.
c, that f
u
nc
t
ion
a
lity
is
n
o
w in g_analyze
.
commit
|
commitdiff
|
tree
2010-06-10
David van der Spoel
Fixe
d
strange typo in
gmx_dih
.
c
commit
|
commitdiff
|
tree
2010-06-06
David van der
Spo
e
l
Moved warni
n
g messa
g
e in add_at
o
m
t
ype to
be pr
i
n
t
e
d
.
.
.
commit
|
commitdiff
|
tree
2010-06-03
David van der Spoel
Made x2top (ver
y
) sligh
t
ly
f
unctional again
.
Still
.
.
.
commit
|
commitdiff
|
tree
2010-06-02
David van der Spoel
Changed
error m
e
ssage for settle p
r
oblems, such
t
h
at
.
.
.
commit
|
commitdiff
|
tree
2010-06-02
David van der
S
poel
Added e
x
plici
t
angle in ACE declaratio
n
i
n
gromacs
.
.
.
commit
|
commitdiff
|
tree
2010-06-02
David
van der Spo
e
l
Fixed ty
p
e
i
n
g
mx_
m
o
rph
.
c
:
efTRO -> efTRX which
lead
.
.
.
commit
|
commitdiff
|
tree
2010-06-02
Da
v
id
v
a
n der S
p
oel
Fixe
d
bug 396
.
In fact i
t
was alrea
d
y f
i
xed partl
y
.
commit
|
commitdiff
|
tree
2010-06-02
David van der Spoel
Fixe
d
bu
g
401
by
imp
l
e
menting
th
e
proposed
p
atch
that
.
.
.
commit
|
commitdiff
|
tree
2010-06-02
David
v
an de
r
Spoel
Fixed bug 381 by adding the nu
m
be
r
of the first
atom
.
.
.
commit
|
commitdiff
|
tree
2010-06-02
David v
a
n der Spoel
Fixed bug 349
.
The
fi
l
e made with the -vis option has
.
.
.
commit
|
commitdiff
|
tree
2010-06-02
D
a
vid van der Spoel
Merge branch 'master'
of
g
it
.
gromac
s
.
org:gromacs
commit
|
commitdiff
|
tree
2010-06-02
D
a
vid v
a
n der
S
poel
Remov
e
d option CAN_DT fr
o
m
g
_
m
s
d, si
n
ce i
t
cannot han
d
l
e
.
.
.
commit
|
commitdiff
|
tree
2010-06-02
D
a
vid van der
Spo
e
l
Inc
r
eased b
u
ffe
r
si
z
e for r
e
a
d
i
ng in
a whole f
i
l
e at
.
.
.
commit
|
commitdiff
|
tree
2010-05-25
Da
v
id van der Spoel
Merge branc
h
'master
'
o
f
git
.
gro
m
ac
s
.
org:gromacs
commit
|
commitdiff
|
tree
2010-05-25
D
avid van der Spoe
l
Adde
d
one more!
commit
|
commitdiff
|
tree
2010-05-24
Davi
d
van der Spoel
Removed
C
++ s
t
yle
c
ommen
t
s in mdrun
.
commit
|
commitdiff
|
tree
2010-05-21
David van der Spo
e
l
Fixed co
m
pi
l
ation w
a
rnings and removed spurious C+
.
.
.
commit
|
commitdiff
|
tree
2010-05-21
Davi
d
van der Spoel
A
d
ded
1
commit
|
commitdiff
|
tree
2010-05-20
David van
d
er Spoel
Made
g_analyze compile ag
a
in, bu
t
ot l
i
nk yet
.
commit
|
commitdiff
|
tree
2010-05-19
Dav
i
d va
n
der Spoel
Merge branch 'master' of git
.
gromacs
.
org:gromacs
commit
|
commitdiff
|
tree
2010-05-19
David
v
an der Spoel
Added
c
h
eck
in rea
d
_
p
d
b
f
o
r
e
xis
t
ence of t_r
e
sinfo
.
.
.
commit
|
commitdiff
|
tree
2010-05-18
David van der Sp
o
e
l
Add
e
d
a c
o
ol quo
t
e, and removed two co
m
ma's in openmp
.
.
.
commit
|
commitdiff
|
tree
2010-05-16
David van der
S
po
e
l
Merge br
a
nch 'master
'
o
f
g
i
t
.
gromacs
.
org:gr
o
macs
commit
|
commitdiff
|
tree
2010-05-16
David van der Sp
o
e
l
Fixed scatt
e
rin
g
function code in
g
_
r
df
.
A ne
w
file
.
.
.
commit
|
commitdiff
|
tree
2010-05-16
David va
n
der Spoel
Added mu
l
ti regression analysis to g_anal
y
ze
.
See
i
nfo
.
.
.
commit
|
commitdiff
|
tree
2010-05-16
Dav
i
d van der
S
poel
Fixed com
p
ilation issue i
n
g
eminat
e
.
c d
u
e to
non-
d
efined
.
.
.
commit
|
commitdiff
|
tree
2010-05-16
D
avid van
d
er Spoel
Merge br
a
n
c
h
'master' of git@git
.
g
romacs
.
or
g
:gromacs
commit
|
commitdiff
|
tree
2010-05-12
David van der
Spoel
Merge bra
n
ch 'master' of git
.
gromac
s
.
org:g
r
o
m
acs
commit
|
commitdiff
|
tree
2010-05-12
David van der Spoel
D
elt
e
d two more superf
l
u
o
u
s
files
commit
|
commitdiff
|
tree
2010-05-11
David
v
a
n der Spoel
Cl
e
aned up in top director
y
.
Moved a few
o
ld itp files
.
.
.
commit
|
commitdiff
|
tree
2010-05-11
David van der
S
poel
Moved phosphate files into gmx
.
ff directory
.
commit
|
commitdiff
|
tree
2010-05-11
D
avid van d
e
r
S
p
oel
Moved propanol
i
tp
f
il
e
top opls
a
a
.
ff, removed two
.
.
.
commit
|
commitdiff
|
tree
2010-05-02
D
a
vid van der Spoel
Mer
g
e branch 'master' of
g
it@git
.
g
romacs
.
o
r
g
:
gromacs
commit
|
commitdiff
|
tree
2010-04-30
David van der Spoel
A
d
ded o
n
e
commit
|
commitdiff
|
tree
2010-04-26
David van der S
p
oel
Made histog
r
ammi
n
g slightly
more flexible
.
Use
d
in
.
.
.
commit
|
commitdiff
|
tree
2010-04-12
David v
a
n der Sp
o
el
Merge
b
r
anch 'master' of
git@git
.
gromacs
.
org:gromacs
commit
|
commitdiff
|
tree
2010-04-12
Dav
i
d
v
a
n
der Spoel
C
h
anged t
h
e o
u
tput of topology files to
in
c
lude the
.
.
.
commit
|
commitdiff
|
tree
2010-04-06
D
avid van der Spoel
Merge branch 'm
a
s
ter' o
f
git
@
gi
t
.
gromacs
.
org:gr
o
macs
commit
|
commitdiff
|
tree
2010-04-06
David
v
an der Sp
o
el
Added statemen
t
to s
e
t rtp
t
o NULL
.
commit
|
commitdiff
|
tree
2010-04-06
Davi
d
van der Spoel
Revert "Added arg
u
m
ent rtpn
a
m
e to t_atoms_set_resi
n
fo
.
.
.
commit
|
commitdiff
|
tree
2010-04-06
D
avid van
der
Spoel
Added argument rtpname t
o
t_
a
toms_
s
et_resinfo
to
avoid
.
.
.
commit
|
commitdiff
|
tree
2010-04-04
D
a
v
i
d van d
e
r Spo
e
l
Added one
.
commit
|
commitdiff
|
tree
2010-04-04
D
avid
v
an der
Spoel
Merg
e
branch 'mast
e
r' of git
.
gr
o
macs
.
org:gromacs
commit
|
commitdiff
|
tree
2010-03-31
David van
d
er Spoel
Added one
commit
|
commitdiff
|
tree
2010-03-12
D
a
vid van der Spoel
Merge branch 'm
a
ster' o
f
git
.
g
r
omacs
.
org:g
r
om
a
c
s
commit
|
commitdiff
|
tree
2010-03-12
David van de
r
Spoel
A
dded flush af
t
er writing to debug file
commit
|
commitdiff
|
tree
2010-03-11
David van der Spoel
A
ded funct
i
on copy_t
_
ato
m
s
,
u
pdated f
u
nction
a
dd_t_atoms
.
.
.
commit
|
commitdiff
|
tree
2010-03-10
Davi
d
va
n
der
S
poe
l
Merge branch 'master' of git@g
i
t
.
g
r
omacs
.
org:gro
m
a
c
s
commit
|
commitdiff
|
tree
2010-03-10
D
a
v
id van
d
er Spoel
Added
ro
u
tine add
_
t_atoms to incre
a
se the lengt
h
o
f
.
.
.
commit
|
commitdiff
|
tree
2010-02-15
D
avid van
der Spoel
U
p
dated
commit
|
commitdiff
|
tree
2010-02-14
David va
n
de
r
Spoel
Added
f
unc
t
ion to increase
t
he array sizes
i
n a
t
_atoms
.
.
.
commit
|
commitdiff
|
tree
2010-02-13
Da
v
id van
d
er Spoel
R
e
place
d
so
m
e strcpy by strncpy to avoid ove
r
flows
.
commit
|
commitdiff
|
tree
2010-02-09
David van de
r
Spoel
Merge
b
r
anch 'ma
s
ter
'
o
f
git@git
.
gromacs
.
o
r
g:gro
m
acs
commit
|
commitdiff
|
tree
2010-02-09
David
v
an de
r
Spoel
Added
an
empty line
to s
h
are/html/
M
akefi
l
e
.
am to fool
.
.
.
commit
|
commitdiff
|
tree
2010-02-06
D
av
i
d
van der Sp
o
el
Fixed html
d
ir st
u
ff
.
commit
|
commitdiff
|
tree
2010-02-06
David van der Spoel
Replaced
t
wo strcpy by s
t
r
ncp
y
in pdbio
.
c to prevent
.
.
.
commit
|
commitdiff
|
tree
2010-02-05
Da
v
id
v
an de
r
Spoel
Con
f
igure now uses the --h
t
ml
d
i
r op
t
ion
.
commit
|
commitdiff
|
tree
2010-02-05
David van d
e
r Spoel
Configure now
uses the --htmld
i
r option
.
commit
|
commitdiff
|
tree
2010-02-05
David van der S
p
oel
Merg
e
branch 'master' of
g
it
.
g
romacs
.
org:gro
m
a
cs
commit
|
commitdiff
|
tree
2010-02-03
David van der Spoel
Remo
v
ed FF
.
dat fr
o
m share/top/Ma
k
e
file
.
am
commit
|
commitdiff
|
tree
2010-02-01
D
a
v
id
van der
Spoel
Merge branch 'master' o
f
git
.
gr
o
macs
.
or
g
:
g
r
omacs
commit
|
commitdiff
|
tree
2010-01-31
D
avid van der Spoel
Merge
branc
h
'maste
r
' of gi
t
@git
.
gromacs
.
org:gromacs
commit
|
commitdiff
|
tree
2010-01-31
D
avi
d
van der Spoel
Added file type
.
c
u
b for
G
aussian c
u
b
e
files
.
commit
|
commitdiff
|
tree
2010-01-28
David van der
S
poel
M
erge branch 'master
'
o
f
git@git
.
grom
a
cs
.
org:gr
o
ma
c
s
commit
|
commitdiff
|
tree
2010-01-28
D
avid
van der Spoel
Adde
d
-n
c
onstr opt
i
on
t
o g_en
e
rgy in order to g
e
t
c
orrec
t
.
.
.
commit
|
commitdiff
|
tree
2010-01-28
David van der Sp
o
el
Rena
m
ed function i
n
call
t
o low_g
m
x
l
ibfn
commit
|
commitdiff
|
tree
2010-01-28
David
van d
e
r Spoe
l
Added
1
.
commit
|
commitdiff
|
tree
2010-01-27
Davi
d
van der Spoel
N
ow I've a
d
d
ed all the
M
akefi
l
e
.
a
m
f
o
r th
e
force f
i
e
l
ds
.
commit
|
commitdiff
|
tree
2010-01-27
Davi
d
van
d
er Spo
e
l
Fixed Mak
e
file
.
am in
share/
t
op
.
Will add the
Mak
e
file
.
.
.
commit
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commitdiff
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tree
2010-01-26
D
avid
v
an der Sp
o
el
Merge b
r
a
n
c
h 'master' of gi
t
.
g
r
om
a
cs
.
org:gromacs
commit
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commitdiff
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tree
2010-01-26
David v
a
n de
r
S
p
o
el
clarifie
d
c
omment about water
o
ptimiza
t
ion
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