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Documented power spectrum to gmx velacc
2017-12-12
Erik Lindahl
Documen
t
ed power spectrum
t
o
gmx velac
c
commit
|
commitdiff
|
tree
2017-11-28
Er
i
k L
i
ndahl
Fix AVX-512 SIMD tes
t
for
C
commit
|
commitdiff
|
tree
2017-02-09
Erik Lindahl
Work around fal
s
e
x
lc-
1
3
.
1
.
5 b
u
g in SIMD te
s
t
commit
|
commitdiff
|
tree
2016-07-09
Erik Lindahl
Prevent frag
i
le use cases of
c
heckpoint
a
ppe
n
ding
commit
|
commitdiff
|
tree
2016-07-08
Erik Lindahl
Wo
r
k
ar
o
und co
m
p
i
l
er issue w
i
th random test
commit
|
commitdiff
|
tree
2016-05-23
Berk Hess
Fix
bug in v-rescale thermostat & replica exchange
commit
|
commitdiff
|
tree
2016-05-10
E
rik Li
n
d
ahl
F
i
xed large file iss
u
e on 32
-
bit platforms
commit
|
commitdiff
|
tree
2015-12-24
Erik L
i
ndahl
Extended SIMD, implemen
t
ati
o
n for IBM Powe
r
7/8
V
S
X
commit
|
commitdiff
|
tree
2015-12-21
Erik Lindahl
Ex
t
ended SIMD, i
m
pl
e
mentation
for BlueGe
n
e
/Q
commit
|
commitdiff
|
tree
2015-12-21
Erik Lin
d
ahl
Ex
t
e
nded SIMD implementation fo
r
256-bit AVX a
n
d AVX2
commit
|
commitdiff
|
tree
2015-12-16
Erik Lindahl
Next-generation SIMD m
o
dul
e
, refe
r
ence implementation
commit
|
commitdiff
|
tree
2015-10-30
Eri
k
Lindahl
Br
e
ak
d
e
p
e
n
dence
of group kernels on simd module
commit
|
commitdiff
|
tree
2015-08-05
Erik Lind
a
h
l
Fix PGI
compiler flag
commit
|
commitdiff
|
tree
2015-07-27
Erik Lindahl
Moved addition
a
l
g
m
x
lib
s
our
c
es t
o
C++
commit
|
commitdiff
|
tree
2015-07-26
Mark Abraham
Convert so
m
e mdrun utility code to C++
commit
|
commitdiff
|
tree
2015-07-26
Erik L
i
ndahl
Me
r
ge branch relea
s
e
-
5-1
commit
|
commitdiff
|
tree
2015-07-07
Eri
k
Lind
a
hl
Move QMMM sourc
e
to C++
commit
|
commitdiff
|
tree
2015-06-27
Er
i
k
Lindahl
Fix s
i
ngle-prec
.
softcore issu
e
in 4
.
6 branch
commit
|
commitdiff
|
tree
2015-02-20
Erik Lindahl
Fam
o
u
s
quote from Colleen McC
u
l
l
o
ugh
commit
|
commitdiff
|
tree
2015-02-20
Erik Lind
a
hl
Added two pop-cul
t
ure qu
o
t
e
s from Andy Warhol
.
commit
|
commitdiff
|
tree
2014-09-20
Erik Lindahl
Fix
RelWi
t
hDebInf
o
n
a
m
e bugs, an
d
use full o
p
timization
.
commit
|
commitdiff
|
tree
2014-09-02
E
rik Lindahl
Fixed st
r
ing va
r
e
xpansion in CMake due to
CMP005
3
commit
|
commitdiff
|
tree
2014-08-10
Erik L
i
nd
a
hl
Make
internal BLAS/LA
P
ACK messages less noisy
commit
|
commitdiff
|
tree
2014-07-28
Roland Schul
z
Add
unit test for random/Threefry
commit
|
commitdiff
|
tree
2014-07-27
Erik
Lindahl
Fix selection
o
f xtc groups
n
o
t
starting at
i
ndex 0
commit
|
commitdiff
|
tree
2014-07-11
Erik Li
n
dahl
Mak
e
AVX2 c
h
e
c
k m
o
re rob
u
s
t
commit
|
commitdiff
|
tree
2014-06-24
Erik Lin
d
ahl
Fixed recent bug wi
t
h d
i
sp
.
corr
.
an
d
v
dwtype=shift
commit
|
commitdiff
|
tree
2014-06-23
Erik
Lindahl
Enable terminus-specific atom translation
commit
|
commitdiff
|
tree
2014-06-22
E
r
i
k
Lindahl
Make log
file optio
n
listing similar to mdp
n
ames
commit
|
commitdiff
|
tree
2014-06-21
Erik Li
n
dah
l
M
a
ke sure masse
s
are copi
e
d
from termini dat
a
bases
commit
|
commitdiff
|
tree
2014-03-31
Teemu
Mur
t
o
la
Move
some m
a
th h
e
aders away from le
g
ac
y
headers/
commit
|
commitdiff
|
tree
2014-03-16
Erik Lindahl
Use
a
c
o
n
stant instea
d
o
f sizeof
(
i
nt)
for SSE2 i
m
mediate
.
.
.
commit
|
commitdiff
|
tree
2014-02-01
Erik Lindahl
Use pseudo-r
a
ndom instead of
rando
m
s
t
reams
t
o i
n
tialize
.
.
.
commit
|
commitdiff
|
tree
2013-01-17
Roland Sc
h
ulz
Remo
v
e unnecessary ICC
flags affecting
p
e
r
f
ormance
commit
|
commitdiff
|
tree
2013-01-10
Erik Lind
a
hl
Fixe
s
SSE/AVX compilation
u
nder Windows
commit
|
commitdiff
|
tree
2013-01-09
E
r
ik Li
n
dahl
Added wo
r
k-aro
u
n
d f
o
r gcc bug
i
n AVX
i
ntrinsincs formal
.
.
.
commit
|
commitdiff
|
tree
2012-12-30
Erik Lind
a
hl
F
ixed GMXRC s
o
we a
r
e
not pollut
i
ng st
a
ndard s
h
e
l
l
.
.
.
commit
|
commitdiff
|
tree
2012-12-27
Erik Lind
a
hl
F
i
xed error mes
s
age for
z
w
itterion residues
commit
|
commitdiff
|
tree
2012-12-20
E
rik Lindahl
F
ixed AVX256 d
o
uble-precisio
n
kern
e
ls for
gcc
commit
|
commitdiff
|
tree
2012-11-22
Er
i
k L
i
ndahl
Fix
f
or icc 13 optimizatio
n
-related issue and TIP4P
.
.
.
commit
|
commitdiff
|
tree
2012-11-22
Erik Lindahl
I
mple
m
ented RMS-based forc
e
tolerance in
g
m
x
check
commit
|
commitdiff
|
tree
2012-11-22
Eri
k
Lindahl
Fixed LJ-
1
4 error in fre
e
ene
r
g
y
commit
|
commitdiff
|
tree
2012-11-09
Erik Li
n
d
a
hl
Re
m
o
ve
d
o
ld (now unus
e
d) blu
e
gene
k
e
rnels
.
commit
|
commitdiff
|
tree
2012-11-09
Eri
k
Lindah
l
Removed
unused old kernel gener
a
tor
commit
|
commitdiff
|
tree
2012-11-09
Erik Li
n
dah
l
R
e
mova
l
of stal
e
Fortran/Power6 kernels
commit
|
commitdiff
|
tree
2012-11-09
E
ri
k
Linda
h
l
Removal
of s
t
ale
F
ortran ke
r
nels
commit
|
commitdiff
|
tree
2012-11-08
Erik Lindahl
Fixe
d
bug
in the new switch-modified interact
i
o
n
s
i
n
.
.
.
commit
|
commitdiff
|
tree
2012-11-08
Erik Lindahl
Allow rcoulomb=r
l
istlong for PME with n
s
tcalclr
=
1
commit
|
commitdiff
|
tree
2012-06-21
Er
i
k Lin
d
ahl
Fixed gcc inline assembl
y
is
s
u
e with
P
I
C
and old
e
r
.
.
.
commit
|
commitdiff
|
tree
2012-06-16
Eri
k
L
i
ndah
l
New CPU
detecti
o
n
& AVX/SSE code, r
e
mov
e
d
raw assembl
y
.
.
.
commit
|
commitdiff
|
tree
2011-09-13
Eri
k
Lindah
l
Int
r
oduced d
i
fferent op
t
ions
f
or
pdb2gmx termini int
r
oduc
t
i
o
.
.
.
commit
|
commitdiff
|
tree
2011-09-13
Erik Lindahl
Fixed
i
ncorrect
i
on AmberGS force field
(
redmine #728)
commit
|
commitdiff
|
tree