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Removed simple.h from nb_kernel_sse2_XX
2015-10-02
David
van der Spoel
R
emoved
simple
.
h
f
r
o
m nb_ke
r
nel
_
sse2_XX
commit
|
commitdiff
|
tree
2015-10-02
David van der
S
poel
Removed simple
.
h from nb_kernel_c a
n
d n
b
_kernel_sparc64_hpc
.
.
.
commit
|
commitdiff
|
tree
2015-10-02
Dav
i
d van der Sp
o
el
Removed
i
n
c
lude simple
.
h fro
m
n
b
_kernel
_
avx_128_fma_XX
commit
|
commitdiff
|
tree
2015-10-02
D
a
vid van
d
er Spoe
l
Remo
v
ed simple
.
h from nb_kernel_avx_256_XX
commit
|
commitdiff
|
tree
2015-10-02
David va
n
d
e
r Spoel
Rem
o
v
ed
o
u
t
p
u
t_env_t, now using gmx_output_env
_
t *
.
.
.
commit
|
commitdiff
|
tree
2015-10-01
David van der Spoel
Removed
t
ypes
/
nrnb
.
h from type
d
e
f
s
.
h
.
commit
|
commitdiff
|
tree
2015-09-30
David
v
a
n der Spoel
Removed
types/
n
bl
i
st
.
h
and
type
s
/n
s
grid
.
h f
r
om typedefs
.
h
commit
|
commitdiff
|
tree
2015-09-30
Davi
d
van der
S
p
o
el
R
e
moved types
/
m
d
atom
.
h
f
rom t
y
pedefs
.
h
commit
|
commitdiff
|
tree
2015-09-29
Da
v
id
v
an der Spoel
Re
m
oved type
s
/inpu
t
rec
.
h from typed
e
fs
.
h and releted
.
.
.
commit
|
commitdiff
|
tree
2015-09-27
D
a
vid van
der
Spoel
Remov
e
d types/forcerec
.
h
from type
d
efs
.
h
commit
|
commitdiff
|
tree
2015-09-25
Davi
d
van der Spoel
Removed include
of type
s
/
ifunc
.
h from typedefs
.
h
commit
|
commitdiff
|
tree
2015-09-22
David
v
an der Spoel
R
emove
d
four includes from legacy
h
e
aders/typedefs
.
h
commit
|
commitdiff
|
tree
2015-09-22
Dav
i
d van der Spo
e
l
Rem
o
ved leg
a
cyhe
a
der
s
/ty
p
e
s
/commrec_fwd
.
h from
typedef
.
h
commit
|
commitdiff
|
tree
2015-09-10
D
a
vid
v
an der Spo
e
l
Move
d
content fr
o
m md
r
un
.
h to sep
a
rate headers
.
commit
|
commitdiff
|
tree
2015-09-10
David van der Sp
o
el
Remo
v
e
d <sys/
t
ypes
.
h> and "types/c
o
nstr
.
h" from ty
p
edef
s
commit
|
commitdiff
|
tree
2015-09-09
David
van
d
er Spoel
R
e
moved file
i
o/trx
.
h from typed
e
fs
.
h
commit
|
commitdiff
|
tree
2015-09-08
David van der Spoel
Moved functions o
p
e
r
ati
n
g on forcerec to
separat
e
h
eade
r
.
commit
|
commitdiff
|
tree
2015-08-28
David
van
d
er Spoel
Added
ene
r
g
y
(
ed
r
)
f
ile type to
Options
h
e
ad
e
rs
.
commit
|
commitdiff
|
tree
2015-08-28
David
van
d
er S
p
oel
A
d
d
ed additi
o
nal constructo
r
to
S
t
r
ingStream cl
a
ss
.
.
.
commit
|
commitdiff
|
tree
2015-08-03
Davi
d
van der Spoel
Made output from dump
i
ng
n
eightb
o
r
lists e
a
sier to
r
ead
.
commit
|
commitdiff
|
tree
2015-07-31
David
v
a
n
der Spoe
l
Chang
e
initial parameters for
testing expfit
.
commit
|
commitdiff
|
tree
2015-07-29
David van der Spoel
Code
for checki
n
g
x
v
g fil
e
s in testutil
s
.
commit
|
commitdiff
|
tree
2015-04-17
D
av
i
d van de
r
Spo
e
l
Upda
t
ed exponentia
l
fit
t
ing to
mak
e
it
r
obust
.
commit
|
commitdiff
|
tree
2015-04-09
D
avi
d
va
n
d
e
r Spoe
l
Clar
i
fied co
m
me
n
ts for time-de
p
endent
e
lectric
f
ields
.
commit
|
commitdiff
|
tree
2015-04-08
David
va
n
der Spoel
Fixed in
c
o
r
rect outpu
t
o
f
gb_alg
o
rit
h
as sa_a
l
gorithm
.
commit
|
commitdiff
|
tree
2015-03-02
David van der
Spoe
l
Updated do
c
umentation for e
l
ec
t
ric fields
.
commit
|
commitdiff
|
tree
2014-12-13
Dav
i
d van der Spoel
Four new quotes fro
m
a
round th
e
wo
r
l
d
.
commit
|
commitdiff
|
tree
2014-11-28
David van der Spoel
Fixes recently
i
ntroduced bug i
n
gmx an
a
lyze
.
commit
|
commitdiff
|
tree
2014-11-24
David
v
an der Spo
e
l
Added warnings f
o
r
ew
a
l
d-ge
o
m
e
try and surfa
c
e-eps
i
lon
commit
|
commitdiff
|
tree
2014-10-28
D
avi
d
v
an der Spoel
Even more refreshing quotes
.
commit
|
commitdiff
|
tree
2014-10-14
David van der Spoel
Reorganizing an
a
lysis of corre
l
a
tion
functions
.
commit
|
commitdiff
|
tree
2014-09-23
Davi
d
van de
r
Sp
o
e
l
Fixe
s
po
t
ent
i
al bug in neighborsea
r
ch
i
n
g
.
commit
|
commitdiff
|
tree
2014-09-17
D
avi
d
van der
Spoe
l
M
e
rge relea
s
e-5-
0
into maste
r
commit
|
commitdiff
|
tree
2014-09-10
David van d
e
r Spoel
R
emo
v
e
.
t
pa,
.
t
p
b,
.
tpx,
.
tr
j
fil
e
s
.
Part of #1500
.
commit
|
commitdiff
|
tree
2014-08-30
D
a
vid van d
e
r Spoel
Fixes issue w
i
th vsiten and v
e
rlet
b
u
f
f
e
rs
.
commit
|
commitdiff
|
tree
2014-07-05
David van der
S
poel
Fixed inconsiste
n
c
y in
bloc
k
a handling
.
commit
|
commitdiff
|
tree
2014-06-29
Da
v
id van der Spoel
F
i
xes #1532, SEGV in g_c
u
rr
e
nt
.
commit
|
commitdiff
|
tree
2014-06-25
David v
a
n der
S
poel
Added check for
domain decomposi
t
i
on a
n
d shel
l
s
.
commit
|
commitdiff
|
tree
2014-06-24
David van der Spoel
Added
check in grompp for
s
hells and inpu
t
rec
i
s
su
e
s
.
commit
|
commitdiff
|
tree
2014-06-22
Davi
d
van der Spoel
Impl
e
mented fatal error
f
or nstcalcenergy!
=
1 wi
t
h shells
.
commit
|
commitdiff
|
tree
2014-06-13
David va
n
de
r
Spoel
Fix memory-usage er
r
or i
n
g_c
h
i
commit
|
commitdiff
|
tree
2014-06-11
David van
d
e
r
S
p
o
el
Fixes bug where -e a
n
d -dt f
l
ags did not work anymore
.
commit
|
commitdiff
|
tree
2014-06-07
David van
d
e
r Spoel
Mer
g
e "Merge rele
a
se
-
5-
0
into master"
commit
|
commitdiff
|
tree
2014-06-07
D
avid
v
an d
e
r Spoel
Merg
e
r
el
e
ase-5-0 into master
commit
|
commitdiff
|
tree
2014-06-02
Davi
d
v
an der Spoel
Fixed
wron
g
j
o
urn
a
l refer
e
nce in
manua
l
commit
|
commitdiff
|
tree
2014-05-31
David v
a
n der
S
p
oel
P
e
rm
i
t trjconv t
o
read an
d
wr
i
t
e velocities w
i
th TNG
.
.
.
commit
|
commitdiff
|
tree
2014-05-16
David va
n
d
e
r Spoel
F
ixes
a complicat
e
d
b
ug in g_anaeig
.
commit
|
commitdiff
|
tree
2014-05-15
Da
v
i
d
van der Spoel
Added cmak
e
profiling support
commit
|
commitdiff
|
tree
2014-04-02
David van der Spoel
Removed poss
i
bility of com
p
iling
w
ith GS
L
.
commit
|
commitdiff
|
tree
2014-03-31
David van der Spoel
Fixed compilation issue i
n
fgrid
.
cpp due to int/enum
commit
|
commitdiff
|
tree
2014-03-06
David van der Spoel
S
i
x
new quote
s
from classic literature
.
commit
|
commitdiff
|
tree
2014-02-11
David van der
Spo
e
l
Fixed another vmdio issue
.
commit
|
commitdiff
|
tree
2014-02-10
D
avid
van der Spoel
Mov
e
d conditional cm
a
k
e
code fo
r
vmd
i
o
.
commit
|
commitdiff
|
tree
2014-01-28
Davi
d
van der Spo
e
l
Mov
e
d rando
m
numbe
r
generat
o
r code t
o
separate dir
.
commit
|
commitdiff
|
tree
2014-01-18
David van der Spoel
Thi
s
patch moves the s
t
at
i
sti
c
s
library to its own
.
.
.
commit
|
commitdiff
|
tree
2014-01-17
David van
d
er
S
poel
This pa
t
c
h
moves
p
re
p
r
o
ce
s
si
n
g headers
to gmxprep
r
ocess
commit
|
commitdiff
|
tree
2014-01-15
D
avid van de
r
Spoel
T
his patch mo
v
e
s
t
h
e nrama
.
[ch] to the gmxana d
i
r
.
commit
|
commitdiff
|
tree
2014-01-13
David van
d
er Spoel
Cleaned up l
i
st of GROMA
C
S authors
commit
|
commitdiff
|
tree
2014-01-09
David
van der Spoe
l
F
ixed pre
c
i
s
i
on in therma
l
e
xpansion coefficient calc
.
commit
|
commitdiff
|
tree
2013-12-23
D
avid van der Spoel
Fixed
co
m
pilation i
s
s
u
e due t
o
gcc4
.
8
commit
|
commitdiff
|
tree
2013-12-21
David
van der Spoel
Mo
r
e
Nobel
quotes and other
s
commit
|
commitdiff
|
tree
2013-11-07
Davi
d
van
der Spoel
12 new quotes
commit
|
commitdiff
|
tree
2013-09-30
David
v
a
n der Spoel
Change name of gmxdump to dump and
g
mxcheck to ch
e
ck
commit
|
commitdiff
|
tree
2013-09-29
David van d
e
r
Spoel
Fixes bug in
p
rocessin
g
virtual_sitesn
in gr
o
m
p
p
.
commit
|
commitdiff
|
tree
2013-09-26
Dav
i
d v
a
n der Spoel
Made
MW o
f
the V
s
ite p
a
r
t
icle type
.
commit
|
commitdiff
|
tree
2013-09-21
David van der Spoel
Moved ngmx to C++, renamed it
to view
.
commit
|
commitdiff
|
tree
2013-08-30
D
a
v
i
d van der Spoel
U
p
dated g
_
c
l
uster
commit
|
commitdiff
|
tree
2013-07-24
David va
n
der Spoel
Fixes #
1
312 u
n
in
i
tialized err
o
r
i
n g_enem
a
t
.
commit
|
commitdiff
|
tree
2013-07-17
David van der Spoel
Added ci
t
ation to free vo
l
u
me pap
e
r
.
commit
|
commitdiff
|
tree
2013-06-14
Da
v
id van der Spoel
N
e
w
analysis tool to compute the
f
ree v
o
lume and total
.
.
.
commit
|
commitdiff
|
tree
2013-05-30
David van der
Spoe
l
Fixes #1194 e
r
ror read
i
ng 4
.
5
.
5 tpr
files with dihr
e
s
commit
|
commitdiff
|
tree
2013-05-16
Da
v
id van
d
er Spo
e
l
Fix
e
d two
c
ompilation issues
.
commit
|
commitdiff
|
tree
2013-05-02
David va
n
der
S
poel
Fix
e
s
#
1238 g_hydorder do
e
s not
call set_pb
c
.
commit
|
commitdiff
|
tree
2013-05-01
D
a
vid van der Spoel
Merge "Upda
t
ed sourc
e
for
V
an
der Waals
radii
.
"
commit
|
commitdiff
|
tree
2013-04-25
David
van
der
S
poel
U
p
dated
s
ource f
o
r Va
n
der Waals radi
i
.
commit
|
commitdiff
|
tree
2013-03-07
David van d
e
r Spoel
Fixes #1183 PB
C
bug in
g
_m
i
ndist
commit
|
commitdiff
|
tree
2013-02-13
David van der Sp
o
el
P
lain text quot
e
s
.
commit
|
commitdiff
|
tree
2013-01-11
Dav
i
d van de
r
S
poel
F
i
xes
#994 confu
s
ion in atomprop
.
commit
|
commitdiff
|
tree
2012-11-26
David van de
r
Sp
o
el
Fixes #10
3
5
N
aN in g_c
l
uster o
u
t
p
ut
.
commit
|
commitdiff
|
tree
2012-11-20
David van d
e
r Spoel
F
ixes bug in g_hbond
that makes it produce
f
atal
error
.
commit
|
commitdiff
|
tree
2012-11-12
David van der Spoel
Fix
e
s #1020 op
t
ions
i
n
g_
e
nemat
commit
|
commitdiff
|
tree
2012-10-21
David van der Spoel
Fix
e
d Bug #593
a
bout memory h
o
le
in
trjcat
.
commit
|
commitdiff
|
tree
2012-10-04
Da
v
i
d
van
de
r
Spoel
S
et r
e
turn
value to FALSE (0) in es
t
imate_dt in lib
x
drf
.
c
commit
|
commitdiff
|
tree
2012-09-15
Dav
i
d van
der Spoel
Merge "Ad
a
pted NMR related data t
o
new pdb format
.
.
.
.
commit
|
commitdiff
|
tree
2012-09-07
David van der
Spoel
Adapted NMR
r
e
l
ated
d
a
t
a
t
o
n
ew pd
b
f
ormat
.
commit
|
commitdiff
|
tree
2012-09-04
David van der Spoel
Made tutoria
l
slight
l
y
less
confusing
.
commit
|
commitdiff
|
tree
2012-08-16
D
a
vid va
n
d
er Sp
o
e
l
Optional comp
u
tation of fluct
.
props in g_energy
.
Fixes
.
.
.
commit
|
commitdiff
|
tree
2012-06-30
David van der Spoel
Fixed bug in free ener
g
y calculation for Morse potentials
commit
|
commitdiff
|
tree
2012-06-21
David van der Spoel
Fixes #961 - Sha
k
e r
e
por
t
s w
r
on
g
error
commit
|
commitdiff
|
tree
2012-06-16
David van der
S
poel
Fixes #882 - loop
i
n
g
bug in trxio
.
c
commit
|
commitdiff
|
tree
2012-03-17
David van der Spoel
Remo
v
e
d qhop
files from t
h
is branch
.
commit
|
commitdiff
|
tree
2012-03-10
David van der Spoel
Vibration spe
c
tra from velocity ACF or Normal
modes
.
commit
|
commitdiff
|
tree
2012-01-31
D
avi
d
van der
Spoel
Changed order of
p
a
r
ameters in top
file
commit
|
commitdiff
|
tree
2012-01-25
David
van der Spo
e
l
Added t
w
o new bonde
d
functions
.
commit
|
commitdiff
|
tree
2012-01-17
David van der
Spoel
Replace std
e
rr by stdo
u
t in ed
i
tc
o
nf terminal output
.
.
.
commit
|
commitdiff
|
tree
2012-01-04
David van der Spoel
Introduced f
a
tal error in gro
m
pp
f
or incorrect use
.
.
.
commit
|
commitdiff
|
tree
2011-09-21
Davi
d
va
n
der Spoel
Commented
o
u
t
part of this new program that wa
s
not
.
.
.
commit
|
commitdiff
|
tree
2011-09-21
Davi
d
v
a
n
der Spoel
Fix
e
d documentation i
s
sue descr
i
bed in redmine issue
.
.
.
commit
|
commitdiff
|
tree
2011-09-21
David
van der S
p
oel
Fix
e
d d
o
cumentation
iss
u
e described in redmine issue
.
.
.
commit
|
commitdiff
|
tree
2011-09-19
D
a
v
id v
a
n der Spo
e
l
Fixed compilation iss
u
es
commit
|
commitdiff
|
tree
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