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Documented power spectrum to gmx velacc
2015-07-10
Erik L
i
n
dahl
Use c
m
akedefine01 for more
trivial defines
commit
|
commitdiff
|
tree
2015-07-10
Erik Lindahl
M
o
ved
t
oo
l
s files to
C+
+
commit
|
commitdiff
|
tree
2015-07-08
E
r
ik Lindahl
Move generalized born
to C++
commit
|
commitdiff
|
tree
2015-07-08
Erik Lin
d
a
h
l
M
o
ve FFT defines to use cm
a
kedefine01
commit
|
commitdiff
|
tree
2015-07-08
Erik Lindahl
Move
endian, float
f
orm
a
t
a
nd XDR
s
etting
s
to cmakedefine01
commit
|
commitdiff
|
tree
2015-07-08
Erik
Lindahl
Clea
n
up an
d
remove unused SSE
2
g
e
n
e
rali
z
ed born c
o
de
commit
|
commitdiff
|
tree
2015-07-08
Erik Lin
d
ahl
Move ol
d
neighborsearch code t
o
C
++
commit
|
commitdiff
|
tree
2015-07-07
E
rik Lindah
l
Move QMMM
source t
o
C++
commit
|
commitdiff
|
tree
2015-06-29
E
r
ik Linda
h
l
F
ix OS
X
openCL builds
commit
|
commitdiff
|
tree
2015-06-29
Erik L
i
ndahl
F
ix
b
ugs in g
m
x dos
commit
|
commitdiff
|
tree
2015-06-29
Erik Lindahl
Replace f
u
n
ctions depreca
t
e
d
in
OpenC
L
1
.
2
commit
|
commitdiff
|
tree
2015-06-29
Er
i
k Lind
a
h
l
Fix bug rem
o
vin
g
m
u
ltiple dihedrals
in main
rtp entries
commit
|
commitdiff
|
tree
2015-06-29
E
r
i
k
Lindahl
R
e
moved gmx
p
rotona
t
e
tool
commit
|
commitdiff
|
tree
2015-06-28
Er
i
k Lin
d
ah
l
Fix
double precision referen
c
e SIMD and gcc bug
commit
|
commitdiff
|
tree
2015-06-28
Erik
L
indahl
Fix one erro
r
and
compiler warnings with Cu
d
a & cla
n
g-3
.
6
commit
|
commitdiff
|
tree
2015-06-27
Erik L
i
ndahl
Fix
I
BM
V
SX SIM
D
compiles with xl
c
commit
|
commitdiff
|
tree
2015-06-27
Erik
L
indahl
Fix single-p
r
ec
.
softco
r
e issue in 4
.
6
b
ranch
commit
|
commitdiff
|
tree
2015-06-26
Erik Linda
h
l
Fix compi
l
e iss
u
es on K compu
t
e
r
commit
|
commitdiff
|
tree
2015-06-26
Er
i
k Lindah
l
Fix buffer siz
e
iss
u
es in
stri
n
g
dat
a
base
commit
|
commitdiff
|
tree
2015-06-25
E
r
ik Lindahl
Fix edr a
p
p
e
n
d
ing
a
nd exact contin
u
at
i
on
commit
|
commitdiff
|
tree
2015-06-25
Erik
L
indahl
Fix
b
i
nary exac
t
continuation for t
r
ajectories
commit
|
commitdiff
|
tree
2015-06-24
Erik
L
indahl
Avoid
acc
e
s
sing hackbl
o
ck
s
for x2top
commit
|
commitdiff
|
tree
2015-06-23
E
rik Li
n
dahl
Updated ph
y
sical
c
o
nstants from N
I
ST
2010 CODAT
A
commit
|
commitdiff
|
tree
2015-06-23
E
r
ik L
i
ndah
l
Removed
buggy -s
m
oo
t
h
h
a
c
k
i
n hbon
d
m
odule
commit
|
commitdiff
|
tree
2015-06-22
Erik
L
indahl
Fix comp
i
ler wa
r
nings in c
m
a
ke tests
commit
|
commitdiff
|
tree
2015-06-22
Erik Lindahl
U
s
e MP
I
_T
H
READ_FUNNELED
w
h
e
n available
commit
|
commitdiff
|
tree
2015-06-22
E
r
i
k
L
indahl
F
i
x segfault i
n
r
andom access XT
C
se
a
rching
commit
|
commitdiff
|
tree
2015-06-22
Erik Lindahl
F
ix
a
rgument
or
d
er
error
for g_rmsdist
commit
|
commitdiff
|
tree
2015-06-22
E
r
ik Lindahl
Fix gro error
s
wi
t
h P
D
B insertion codes
commit
|
commitdiff
|
tree
2015-06-20
Er
i
k Lindahl
Updated do
c
s
f
or
g
_gyrate
commit
|
commitdiff
|
tree
2015-06-20
Erik Lindahl
Fix poten
t
ial bu
f
fer ov
e
rflow
i
n pdb2gmx
commit
|
commitdiff
|
tree
2015-06-20
Er
i
k Lindahl
Disallow in
f
inite
e
psilo
n
with PME or GB
.
commit
|
commitdiff
|
tree
2015-06-20
Erik Lindahl
Remove GMX_MAX_MPI_
T
H
RE
A
DS
commit
|
commitdiff
|
tree
2015-06-20
Erik Lindahl
F
i
x
reproducibility bug in fft5d
commit
|
commitdiff
|
tree
2015-06-20
Erik
L
i
ndahl
Hand
l
e multidir/multisim with
s
in
g
l
e
a
rgument correctly
commit
|
commitdiff
|
tree
2015-06-19
Eri
k
L
indah
l
Fix incorrect
shift with g_den
s
ity -
c
enter
commit
|
commitdiff
|
tree
2015-06-16
E
rik Li
n
d
a
hl
F
i
x CUDA version info in
N
V
M
L
a
p
plication cloc
k
w
a
rning
commit
|
commitdiff
|
tree
2015-06-16
E
rik Lindahl
Add membrane embedding docs
commit
|
commitdiff
|
tree
2015-06-16
Erik L
i
ndahl
Update
d
FFTW recommen
d
a
tions in install-guide
.
commit
|
commitdiff
|
tree
2015-06-16
Erik
L
inda
h
l
Fix
se
g
fault with
timer
res
e
t and -nb cpu
commit
|
commitdiff
|
tree
2015-06-16
Erik Lindahl
Avoid warning about a
f
fi
n
ity on Blu
e
Gene, reduce warn
i
ngs
commit
|
commitdiff
|
tree
2015-06-15
Erik
Lindahl
F
i
x OS X
FFTW build fail
u
res i
n
troduced 86
a
772
commit
|
commitdiff
|
tree
2015-06-15
Erik Lindahl
Fixed S
I
M
D detect
i
on and
f
l
a
g
s
commo
n
for
I
BM archs
commit
|
commitdiff
|
tree
2015-06-07
Erik Lindahl
Fix ou
t
-of-ra
n
ge
i
n
t
eger literals for threefry
commit
|
commitdiff
|
tree
2015-06-04
Erik Li
n
dahl
More new quote
s
commit
|
commitdiff
|
tree
2015-05-17
Erik
Lin
d
a
hl
Added hac
k
s for
S
IMD
rvec/
l
o
a
d store in lincs & bond
e
ds
commit
|
commitdiff
|
tree
2015-03-30
Erik Lindahl
Quote from Szil
a
rd's talk at GTC2015
commit
|
commitdiff
|
tree
2015-03-25
Erik Lindahl
Q
u
ote
f
ro
m
Jen-Hsun at the NVIDIA
G
TC confe
r
ence 201
5
commit
|
commitdiff
|
tree
2015-03-03
Erik Lindahl
Add
e
d single-ac
c
uracy SIMD doub
l
e mat
h
functions
commit
|
commitdiff
|
tree
2015-02-24
Erik Linda
h
l
Add
e
d
AVX-512ER SIMD su
p
port
commit
|
commitdiff
|
tree
2015-02-24
Erik Lindah
l
Add A
V
X-512F
S
IM
D
sup
p
o
rt
commit
|
commitdiff
|
tree
2015-02-20
Erik Lindahl
Famo
u
s quote from Colleen McC
u
llo
u
gh
commit
|
commitdiff
|
tree
2015-02-20
Erik L
i
ndahl
Added tw
o
pop-culture quotes from
Andy Warh
o
l
.
commit
|
commitdiff
|
tree
2015-01-19
E
rik
Lindahl
Ad
d
ed
t
wo quotes from
J
ulie Be
r
nauer habilitation
commit
|
commitdiff
|
tree
2014-09-30
E
r
ik Lindahl
Add Po
w
e
r
8 VSX SIMD sup
p
ort
commit
|
commitdiff
|
tree
2014-09-30
Eri
k
Lindahl
A
void using functi
o
n call
s
in OpenM
P
directives
commit
|
commitdiff
|
tree
2014-09-22
Erik Lindahl
More quotes
commit
|
commitdiff
|
tree
2014-09-20
E
r
ik Li
n
dahl
Fix RelWithD
e
bInfo
n
a
m
e b
u
gs, and
u
s
e full optimization
.
commit
|
commitdiff
|
tree
2014-09-20
E
rik Lindahl
Added
a
bun
c
h o
f
new a
n
d
o
ld quo
t
es
.
commit
|
commitdiff
|
tree
2014-09-18
Er
i
k Lindahl
A
dd
P
o
wer/PowerPC
V
M
X SI
M
D support
commit
|
commitdiff
|
tree
2014-09-11
Erik Li
n
dahl
Enable static anon name
s
pace workaround o
n
p
a
t
h
s
cale
commit
|
commitdiff
|
tree
2014-09-10
Erik Lindahl
Impr
o
ve pe
r
formance
of MIC
exponential
commit
|
commitdiff
|
tree
2014-09-08
Erik Lindahl
Add 64-bit AArch64 asim
d
SIMD s
u
pport
commit
|
commitdiff
|
tree
2014-09-08
Erik Lindah
l
Add 32-bit ARM Ne
o
n SIMD support
commit
|
commitdiff
|
tree
2014-09-04
Erik L
i
nd
a
h
l
K-co
m
p
u
ter sp
e
ci
f
ic
mo
d
ifications
commit
|
commitdiff
|
tree
2014-09-03
Erik Lindah
l
Fi
x
ed sc_po
w
er==48
crash i
n
si
n
gle precision
commit
|
commitdiff
|
tree
2014-09-03
Erik Li
n
dahl
Fixed pr
e
p
r
ocessor error for
AVX_128_FM
A
simd
commit
|
commitdiff
|
tree
2014-09-02
Erik Lindahl
F
ix formatti
n
g
of fatal erro
r
s
i
n g_b
a
r
commit
|
commitdiff
|
tree
2014-09-02
Erik Linda
h
l
F
i
x
e
d strin
g
var expan
s
ion in CMake due
t
o CMP0053
commit
|
commitdiff
|
tree
2014-08-31
Erik Lindahl
Added
nega
t
ive zer
o
preprocessor constants
commit
|
commitdiff
|
tree
2014-08-20
Erik Lindahl
A
d
d
_GNU_
S
OU
R
CE=1 to find clon
e
() wit
h
PGI
commit
|
commitdiff
|
tree
2014-08-20
E
r
i
k
L
inda
h
l
Fix ma
t
rix p
o
inte
r
d
er
e
ference bug in update
.
c
commit
|
commitdiff
|
tree
2014-08-20
E
rik Lindahl
Enable SIMD re
g
ister cal
l
ing
convention
w
ith g
m
x_sim
d
call
commit
|
commitdiff
|
tree
2014-08-20
Erik Lindahl
A
dd
c
ycle co
u
n
ter
s
fo
r
64-
b
it AR
M
commit
|
commitdiff
|
tree
2014-08-20
Erik L
i
ndah
l
Shorten plu
g
in configura
t
ion message
commit
|
commitdiff
|
tree
2014-08-17
Erik Lindahl
F
i
x Portland compiler warn
i
ngs
commit
|
commitdiff
|
tree
2014-08-10
Eri
k
L
i
nd
a
hl
Make in
t
erna
l
B
LAS/LAPACK
messages less noi
s
y
commit
|
commitdiff
|
tree
2014-08-10
Er
i
k
Li
n
dahl
Improv
e
Gromacs p
o
rtability
commit
|
commitdiff
|
tree
2014-08-10
Eri
k
Lin
d
ahl
Replace __LP64__ with c
h
eck for pointer
s
i
z
e
commit
|
commitdiff
|
tree
2014-08-07
Erik Lindahl
F
i
x porta
b
ility issue with ArrayRef initi
a
lizer overloading
commit
|
commitdiff
|
tree
2014-08-07
Eri
k
L
i
ndahl
Chan
g
ed names of test f
i
l
e
s
to avoid F
u
jitsu com
p
iler bug
commit
|
commitdiff
|
tree
2014-08-01
Erik Lindahl
Adde
d
tests for denormal a
n
d under
f
low
f
or simd ex
p
()
commit
|
commitdiff
|
tree
2014-07-27
Er
i
k
Lindahl
Fix selection o
f
xtc group
s
n
o
t
starting at index 0
commit
|
commitdiff
|
tree
2014-07-13
Erik Lindahl
A
v
oid clang/32 opt
i
mization affecting
I
EE
E
endian de
t
ection
commit
|
commitdiff
|
tree
2014-07-11
E
rik Lin
d
ahl
M
a
k
e
AVX2
check m
o
re ro
b
u
st
commit
|
commitdiff
|
tree
2014-07-08
Eri
k
Lindahl
Make
IEEE754 chec
k
more rob
u
st
commit
|
commitdiff
|
tree
2014-06-29
E
rik Lindahl
Fi
x
ed
f
ree energy w
i
th LJ-PM
E
commit
|
commitdiff
|
tree
2014-06-29
Erik Lindahl
Enab
l
e rt
p
angl
e
/dihedral entries not
connect
e
d by
.
.
.
commit
|
commitdiff
|
tree
2014-06-28
Eri
k
Lindahl
Fixed CMAP generation for alanine di
p
eptide
specia
l
.
.
.
commit
|
commitdiff
|
tree
2014-06-27
Erik Lindah
l
Alway
s
set b-state
posre
s
, e
v
en if ide
n
tic
a
l to a-st
a
te
commit
|
commitdiff
|
tree
2014-06-27
Er
i
k Lind
a
h
l
Update g_
d
ensi
t
y to
ha
n
d
le b
i
layers better
commit
|
commitdiff
|
tree
2014-06-27
Erik Linda
h
l
Fix
L
J
P
ME
Lorentz-B
e
r
thelo
t
co
m
bination r
u
les
commit
|
commitdiff
|
tree
2014-06-27
Erik Lind
a
hl
Improve PD
B
I/O
(keep occupancy, b-facto
r
, elemen
t
)
commit
|
commitdiff
|
tree
2014-06-27
E
r
ik Lindahl
Avoid
w
arnin
g
s
about
c
oupling when fre
e
_
energy=no
commit
|
commitdiff
|
tree
2014-06-25
Erik Lindahl
U
p
d
ated Amber GBSA parameters
commit
|
commitdiff
|
tree
2014-06-25
Erik Lindahl
Mak
e
sou
r
c
e compile under Lin
u
x
X32 ABI
commit
|
commitdiff
|
tree
2014-06-25
Erik Lindahl
Ma
k
e it
hard
e
r
f
or compi
l
er
to optimize away SI
M
D CMa
k
e
.
.
.
commit
|
commitdiff
|
tree
2014-06-24
Erik Lindahl
Fixed GROMOS
a
ssignment of PRO-NH
termi
n
us tor
s
ion
s
commit
|
commitdiff
|
tree
2014-06-24
Erik
L
i
ndahl
Make sure
dupli
c
ates bondeds are
s
et from
h
ackbl
o
cks
commit
|
commitdiff
|
tree
2014-06-24
E
rik L
i
ndahl
Cle
a
n up CMAP placement in
p
aram
e
ter
list
commit
|
commitdiff
|
tree
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