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Fix Wundef warnings
2015-06-24
Erik Lindahl
Avoid acces
s
ing hack
b
lo
c
ks
for x
2
top
commit
|
commitdiff
|
tree
2015-06-23
Eri
k
Lindahl
U
pdated p
h
ysi
c
a
l constants from
NIST 2010 CODATA
commit
|
commitdiff
|
tree
2015-06-23
Erik Lindahl
Remove
d
buggy -smooth hack in hbond m
o
dule
commit
|
commitdiff
|
tree
2015-06-22
Erik Li
n
dahl
Fix
c
ompiler warnings
in
c
m
a
ke te
s
ts
commit
|
commitdiff
|
tree
2015-06-22
Eri
k
Lind
a
h
l
Use M
P
I
_THREAD_FUNNELED when av
a
ilable
commit
|
commitdiff
|
tree
2015-06-22
Erik Lindahl
Fix segfault i
n
random access XTC s
e
arc
h
ing
commit
|
commitdiff
|
tree
2015-06-22
Erik Lindah
l
Fix argument order
er
r
or
f
o
r
g
_
rmsdist
commit
|
commitdiff
|
tree
2015-06-22
Erik Lindahl
Fix gro errors w
i
th PDB inserti
o
n cod
e
s
commit
|
commitdiff
|
tree
2015-06-20
E
rik Lin
d
ahl
Updated docs for
g
_
gyra
t
e
commit
|
commitdiff
|
tree
2015-06-20
Erik Lindahl
Fix potential buff
e
r
overflo
w
in
pdb2gmx
commit
|
commitdiff
|
tree
2015-06-20
Erik Lindahl
Disallow infinite epsilon with PME or GB
.
commit
|
commitdiff
|
tree
2015-06-20
Erik Lindahl
Re
m
ove G
M
X_MAX
_
MPI_THREADS
commit
|
commitdiff
|
tree
2015-06-20
E
rik Lindahl
Fix reproducibility bug in fft5
d
commit
|
commitdiff
|
tree
2015-06-20
Erik L
i
n
da
h
l
Handle multidir/multisim wi
t
h
single
a
rgument correctly
commit
|
commitdiff
|
tree
2015-06-19
Erik Lind
a
hl
F
i
x
inc
o
rre
c
t
shift
with g_
d
e
nsity -center
commit
|
commitdiff
|
tree
2015-06-16
E
r
i
k
L
indahl
Fix CUDA v
e
rsion i
n
fo in N
V
ML
a
pp
l
i
cation cloc
k
warning
commit
|
commitdiff
|
tree
2015-06-16
Erik Lindahl
Add membrane embeddi
n
g d
o
cs
commit
|
commitdiff
|
tree
2015-06-16
Erik Lindahl
Update
d
FFTW
recommendation
s
i
n
i
n
stall-guide
.
commit
|
commitdiff
|
tree
2015-06-16
Erik
Lindahl
Fix segfaul
t
with
timer r
e
s
e
t and
-
nb cpu
commit
|
commitdiff
|
tree
2015-06-16
Erik Lindahl
Avoid war
n
ing a
b
o
ut affinity on Blue Ge
n
e
,
red
u
ce
w
a
rnings
commit
|
commitdiff
|
tree
2015-06-15
Erik
Lindahl
Fix OS X FFTW build
f
ailures introduced 86a772
commit
|
commitdiff
|
tree
2015-06-15
E
r
ik L
i
ndahl
F
i
x
ed SIMD detec
t
ion an
d
flags common
for IBM ar
c
h
s
commit
|
commitdiff
|
tree
2015-06-07
Eri
k
Lindahl
Fix o
u
t-o
f
-ra
n
ge integer
literals f
o
r
threefry
commit
|
commitdiff
|
tree
2015-06-04
Erik Lindahl
Mo
r
e new q
u
o
tes
commit
|
commitdiff
|
tree
2015-05-17
E
r
ik Lind
a
hl
Added ha
c
ks
f
or SIMD rvec
/
loa
d
store i
n
l
i
ncs
&
bon
d
e
ds
commit
|
commitdiff
|
tree
2015-03-30
E
r
ik
Lindahl
Quote from
S
zilard's ta
l
k at GTC2015
commit
|
commitdiff
|
tree
2015-03-25
Erik
L
indahl
Quote from Jen-Hsun at th
e
N
V
IDIA GT
C
con
f
erence 2015
commit
|
commitdiff
|
tree
2015-03-03
Erik Lindahl
Add
e
d
single-
a
c
c
ura
c
y
SIMD double math functions
commit
|
commitdiff
|
tree
2015-02-24
Erik
L
indahl
Added AVX-512ER SIM
D
suppor
t
commit
|
commitdiff
|
tree
2015-02-24
Erik Lindahl
A
dd AVX-512F
SI
M
D suppor
t
commit
|
commitdiff
|
tree
2015-02-20
Erik Li
n
dahl
Famous quote from Co
l
leen McCullough
commit
|
commitdiff
|
tree
2015-02-20
Eri
k
Lindahl
Added two pop-cul
t
ure quo
t
es from
And
y
Warhol
.
commit
|
commitdiff
|
tree
2015-01-19
Erik
Lindah
l
Added two quotes fr
o
m Juli
e
B
erna
u
er habilitation
commit
|
commitdiff
|
tree
2014-09-30
Erik Lindahl
A
d
d Power8 VSX SIMD support
commit
|
commitdiff
|
tree
2014-09-30
E
r
i
k
Lindahl
Av
o
id using f
u
nction
c
all
s
in OpenMP directives
commit
|
commitdiff
|
tree
2014-09-22
Erik Lindahl
Mor
e
quotes
commit
|
commitdiff
|
tree
2014-09-20
Er
i
k Lindahl
F
ix Re
l
WithDebInfo name bug
s
,
and use full optimiz
a
tion
.
commit
|
commitdiff
|
tree
2014-09-20
Erik Linda
h
l
Ad
d
ed
a bunch of new and
old quotes
.
commit
|
commitdiff
|
tree
2014-09-18
Erik Lindahl
Ad
d
Pow
e
r/P
o
w
e
rPC VM
X
SIMD support
commit
|
commitdiff
|
tree
2014-09-11
Er
i
k Lin
d
a
h
l
Enable st
a
tic a
n
on name
s
p
a
ce w
o
rk
a
rou
n
d on pa
t
hsca
l
e
commit
|
commitdiff
|
tree
2014-09-10
Erik
Lindahl
Impro
v
e p
e
rfor
m
ance of MIC
exp
o
nential
commit
|
commitdiff
|
tree
2014-09-08
Erik
L
i
ndahl
A
d
d 64-bi
t
AAr
c
h6
4
asimd SIMD
s
upp
o
rt
commit
|
commitdiff
|
tree
2014-09-08
E
ri
k
Lindahl
Add 32
-
bit ARM Neon SI
M
D support
commit
|
commitdiff
|
tree
2014-09-04
Erik Lindahl
K-co
m
puter sp
e
cific modifi
c
ations
commit
|
commitdiff
|
tree
2014-09-03
Erik Lindahl
Fixed s
c
_powe
r
==48 crash in single precisi
o
n
commit
|
commitdiff
|
tree
2014-09-03
Eri
k
L
i
n
dah
l
Fixed
preprocessor err
o
r for AVX_128
_
FMA si
m
d
commit
|
commitdiff
|
tree
2014-09-02
Erik Lindahl
Fix formatting
of fat
a
l errors in g_bar
commit
|
commitdiff
|
tree
2014-09-02
Erik
L
inda
h
l
Fixed string var expan
s
i
on in CMake due to CM
P
0053
commit
|
commitdiff
|
tree
2014-08-31
Erik Lindahl
Added negati
v
e
zero pr
e
processor
c
onst
a
nts
commit
|
commitdiff
|
tree
2014-08-20
Erik L
i
ndahl
Add _GN
U
_
S
OURCE=1 to
f
ind clon
e
() with PGI
commit
|
commitdiff
|
tree
2014-08-20
Eri
k
Lindahl
F
i
x matri
x
pointer dereference
b
ug in update
.
c
commit
|
commitdiff
|
tree
2014-08-20
Erik Li
n
dahl
E
na
b
le SIMD register calling convention with gmx_
s
i
m
dcall
commit
|
commitdiff
|
tree
2014-08-20
Erik
L
indahl
Add cycle counters
f
or 64-bit ARM
commit
|
commitdiff
|
tree
2014-08-20
Erik Lindahl
S
h
o
rten p
l
ugin c
o
nfiguration me
s
sage
commit
|
commitdiff
|
tree
2014-08-17
Erik Lin
d
a
h
l
Fi
x
P
ortland compiler warni
n
g
s
commit
|
commitdiff
|
tree
2014-08-10
E
r
ik Li
n
dahl
M
a
ke internal BLAS/
L
A
PACK m
e
s
sages less noisy
commit
|
commitdiff
|
tree
2014-08-10
Erik Lindahl
Improve Gromacs portab
i
lity
commit
|
commitdiff
|
tree
2014-08-10
E
r
ik Lindahl
Repl
a
ce
__LP64_
_
wi
t
h check for pointer size
commit
|
commitdiff
|
tree
2014-08-07
Erik Lindahl
F
ix
portabil
i
ty issue
w
ith Ar
r
a
y
Ref
initializer overload
i
ng
commit
|
commitdiff
|
tree
2014-08-07
Erik
L
indahl
Ch
a
ng
e
d
n
ames of t
e
st files
t
o a
v
o
id
Fu
j
itsu com
p
iler bug
commit
|
commitdiff
|
tree
2014-08-01
Erik Lindahl
Add
e
d t
e
s
ts
for denormal and
un
d
erflow f
o
r
sim
d
exp()
commit
|
commitdiff
|
tree
2014-07-27
Erik Li
n
dahl
Fi
x
selecti
o
n of x
t
c groups
not starti
n
g at index 0
commit
|
commitdiff
|
tree
2014-07-13
Er
i
k
L
in
d
ahl
Avoid
c
lang/32 optimiz
a
tion
a
ffecting IEEE endian de
t
ection
commit
|
commitdiff
|
tree
2014-07-11
Erik Lindahl
Make A
V
X2 check
mo
r
e robust
commit
|
commitdiff
|
tree
2014-07-08
E
rik Linda
h
l
Make IEEE754 check m
o
re
r
obust
commit
|
commitdiff
|
tree
2014-06-29
Erik Lindahl
Fixed
free ene
r
gy with L
J
-PME
commit
|
commitdiff
|
tree
2014-06-29
Erik Lind
a
hl
En
a
ble rtp angle/dih
e
dral entries not connected by
.
.
.
commit
|
commitdiff
|
tree
2014-06-28
Erik
L
indahl
Fi
x
ed CMA
P
g
eneration for alanine d
i
p
e
ptide special
.
.
.
commit
|
commitdiff
|
tree
2014-06-27
E
rik Lindahl
Alway
s
set
b-state po
s
r
e
s,
e
v
en if ide
n
tical to a-state
commit
|
commitdiff
|
tree
2014-06-27
E
rik
Linda
h
l
Updat
e
g_density to
h
andle bil
a
yers better
commit
|
commitdiff
|
tree
2014-06-27
Erik Lindahl
Fix LJP
M
E Lo
r
entz
-
Berthelot comb
i
nation r
u
les
commit
|
commitdiff
|
tree
2014-06-27
Erik Linda
h
l
Improve
P
DB I/O (keep oc
c
upancy, b-
f
a
c
t
o
r
, element)
commit
|
commitdiff
|
tree
2014-06-27
Erik Lindah
l
Avo
i
d
w
arn
i
ngs a
b
o
ut coupl
i
ng
w
hen free_
e
ner
g
y
=
n
o
commit
|
commitdiff
|
tree
2014-06-25
Erik
Lind
a
hl
Updated Amber
GBSA parame
t
ers
commit
|
commitdiff
|
tree
2014-06-25
Erik Lin
d
ahl
Make sourc
e
co
m
pile
under Linux X32 ABI
commit
|
commitdiff
|
tree
2014-06-25
Erik Lindahl
Make it harder for comp
i
ler to opti
m
i
z
e away SIMD
C
Make
.
.
.
commit
|
commitdiff
|
tree
2014-06-24
Erik Li
n
da
h
l
F
ixed GROMOS assignme
n
t of
PRO-NH terminus
t
orsions
commit
|
commitdiff
|
tree
2014-06-24
E
r
ik Lindahl
M
a
k
e
su
r
e duplicates
b
ondeds are
set f
r
om hackblocks
commit
|
commitdiff
|
tree
2014-06-24
Erik Lindahl
Cl
e
an up CMAP placem
e
nt
i
n
parame
t
e
r list
commit
|
commitdiff
|
tree
2014-06-24
Erik
L
i
n
d
ahl
Added multisimu
l
ation info to
l
og/output
commit
|
commitdiff
|
tree
2014-06-24
Erik Lindahl
Fixed
r
ecent bug with disp
.
c
o
rr
.
a
nd
v
dwtype=shift
commit
|
commitdiff
|
tree
2014-06-23
E
r
ik
L
indahl
Enable terminus-specif
i
c
a
to
m
translation
commit
|
commitdiff
|
tree
2014-06-23
E
r
ik Lindahl
Enab
l
e 4-letter re
s
name in PDB output,
ke
e
ps m
o
re pdbinfo
.
commit
|
commitdiff
|
tree
2014-06-23
Erik Lindahl
Detect non
-
fata
l
w
a
rnings when
trying CFl
a
gs f
o
r sou
r
ce
commit
|
commitdiff
|
tree
2014-06-23
Eri
k
Lindahl
Enable
xvgr o
u
t
put and
labels
for g_p
r
incipal
commit
|
commitdiff
|
tree
2014-06-23
Erik
L
indahl
Disall
o
w
extracting V/F from
XTC fil
e
s in g_traj
commit
|
commitdiff
|
tree
2014-06-23
Er
i
k Lindahl
Warn if
u
s
ing nsteps=0 with
o
ut
continuation=yes
commit
|
commitdiff
|
tree
2014-06-22
Erik Lindahl
M
a
k
e
l
o
g
file option listin
g
si
m
i
l
a
r to mdp nam
e
s
commit
|
commitdiff
|
tree
2014-06-21
E
rik Lindahl
Mak
e
sur
e
masses are copied from t
e
rmi
n
i da
t
abases
commit
|
commitdiff
|
tree
2014-06-18
Erik Lindahl
Fixed
C
Make 2
.
8
.
12+ CUDA dylib bugs and wa
r
ning
s
on
.
.
.
commit
|
commitdiff
|
tree
2014-06-17
E
rik Linda
h
l
Disabled
r
eplica exch
a
nge
w
hen T not in order
commit
|
commitdiff
|
tree
2014-06-14
Erik
L
in
d
a
hl
Make sure figure lege
n
ds
are adapted to xmgr/xmgrace
commit
|
commitdiff
|
tree
2014-06-13
Erik L
i
ndahl
For
c
e g_bond to u
s
e s
t
ructure f
i
le
commit
|
commitdiff
|
tree
2014-06-12
Erik
L
inda
h
l
Added
d
u
mmy mass f
o
r charmm TYR ar
o
ma
t
ic vsites
commit
|
commitdiff
|
tree
2014-06-12
E
r
i
k
L
in
d
a
h
l
Make sure
g
e
n
restr uses the disre
_
up2 parame
t
er
commit
|
commitdiff
|
tree
2014-06-12
Erik Linda
h
l
Removed undo
c
umented
-
map
a
n
d
-md
a
ta opti
o
ns from g
_
s
h
am
.
commit
|
commitdiff
|
tree
2014-06-12
Erik Lindahl
Always write output from genion
commit
|
commitdiff
|
tree
2014-06-11
Erik Lin
d
ahl
Avoid w
r
iting xvgr format
t
i
n
g with -x
v
g none
commit
|
commitdiff
|
tree
2014-06-10
Erik
Li
n
dahl
Pr
o
cess negat
i
ve sigma correctl
y
with co
m
b
rule
2
or 3
commit
|
commitdiff
|
tree
2014-06-09
Eri
k
Lin
d
ahl
Fixed
the output for
m
at
of g_prin
c
ipa
l
commit
|
commitdiff
|
tree
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