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Clarify XTC error message
2018-01-01
E
rik Lindahl
Clar
i
fy XTC erro
r
message
commit
|
commitdiff
|
tree
2017-12-12
Erik Lindahl
Documented power spectru
m
to
gmx
v
e
lacc
commit
|
commitdiff
|
tree
2017-11-28
Erik Lindahl
F
i
x AV
X
-512 SIMD test for C
commit
|
commitdiff
|
tree
2017-02-09
Erik
L
i
ndahl
Work ar
o
und false xlc-13
.
1
.
5 bug in S
I
M
D
t
e
st
commit
|
commitdiff
|
tree
2016-07-09
Er
i
k
Lindahl
Prev
e
nt fragile
use cases
of checkpoint appending
commit
|
commitdiff
|
tree
2016-07-08
Erik Lindahl
Work around compiler iss
u
e
with ra
n
dom
test
commit
|
commitdiff
|
tree
2016-05-23
Be
r
k Hess
Fix bug
in v
-
rescale
the
r
mostat & repli
c
a exchange
commit
|
commitdiff
|
tree
2016-05-10
Erik L
i
ndahl
F
i
x
e
d l
a
rge fil
e
issue on 32-bit platforms
commit
|
commitdiff
|
tree
2015-12-24
Eri
k
Lind
a
hl
E
xtend
e
d
SIMD
,
implem
e
ntation
for IBM Power7/
8
VSX
commit
|
commitdiff
|
tree
2015-12-21
Erik Lindahl
Extended SIM
D
, implementat
i
o
n for BlueGene/Q
commit
|
commitdiff
|
tree
2015-12-21
Erik Li
n
dahl
Ex
t
ended SIMD implementatio
n
for 256-bit A
V
X and AVX2
commit
|
commitdiff
|
tree
2015-12-16
E
r
ik Lindahl
Next-gene
r
ation SIMD module,
reference implem
e
ntatio
n
commit
|
commitdiff
|
tree
2015-10-30
E
r
ik Lindahl
Break dependenc
e
of
g
roup
k
erne
l
s
on simd module
commit
|
commitdiff
|
tree
2015-08-05
E
r
ik Lindahl
F
i
x PGI compiler flag
commit
|
commitdiff
|
tree
2015-07-27
Erik Li
n
dahl
M
oved additional gmxli
b
sour
c
es to C++
commit
|
commitdiff
|
tree
2015-07-26
Ma
r
k Abrah
a
m
C
o
nvert
s
ome mdrun utility code to C++
commit
|
commitdiff
|
tree
2015-07-26
Erik Lindahl
Me
r
ge branch release-5-1
commit
|
commitdiff
|
tree
2015-07-07
E
r
ik Lind
a
hl
Move Q
M
M
M
source to C++
commit
|
commitdiff
|
tree
2015-06-27
Erik
Lindahl
Fix s
i
ngl
e
-pr
e
c
.
softco
r
e i
s
sue in 4
.
6 branch
commit
|
commitdiff
|
tree
2015-02-20
Erik Lind
a
hl
F
a
mous
quote f
r
om Colleen McCullough
commit
|
commitdiff
|
tree
2015-02-20
E
r
i
k Li
n
dahl
A
dded two
pop-culture quotes
from An
d
y W
a
r
hol
.
commit
|
commitdiff
|
tree
2014-09-20
Erik Li
n
d
a
hl
Fix R
e
lWithDebIn
f
o name bug
s
, a
n
d use
f
ull
o
ptimizatio
n
.
commit
|
commitdiff
|
tree
2014-09-02
Erik Lindah
l
Fix
e
d
s
tring var expansion in CMake due to C
M
P0053
commit
|
commitdiff
|
tree
2014-08-10
E
rik Lindahl
Mak
e
internal B
L
A
S
/LAPAC
K
messag
e
s less
n
oi
s
y
commit
|
commitdiff
|
tree
2014-07-28
R
o
land Schulz
A
dd
unit test
for random/Threefr
y
commit
|
commitdiff
|
tree
2014-07-27
E
rik Lindahl
Fix selection of
x
tc
g
roups not st
a
r
t
ing at
i
ndex 0
commit
|
commitdiff
|
tree
2014-07-11
Erik Lind
a
hl
Make AVX2 check mo
r
e robus
t
commit
|
commitdiff
|
tree
2014-06-24
E
r
ik
Lindahl
Fi
x
ed rec
e
nt bug with disp
.
corr
.
and vdw
t
ype=s
h
ift
commit
|
commitdiff
|
tree
2014-06-23
Erik Lindahl
Enab
l
e terminus-
s
pecific at
o
m tra
n
slation
commit
|
commitdiff
|
tree
2014-06-22
Erik Lindahl
Make log
f
ile
opti
o
n lis
t
ing
similar to mdp name
s
commit
|
commitdiff
|
tree
2014-06-21
E
rik Lindahl
M
ake sure masses
a
re cop
i
ed from termini databa
s
es
commit
|
commitdiff
|
tree
2014-03-31
Teemu
Murtola
M
ove some
math heade
r
s
away f
r
om
legacyheaders/
commit
|
commitdiff
|
tree
2014-03-16
E
r
ik L
i
ndahl
Use a consta
n
t in
s
tead of sizeo
f
(int) fo
r
S
S
E2 immediate
.
.
.
commit
|
commitdiff
|
tree
2014-02-01
Erik Lindahl
U
s
e
pseudo-r
a
ndo
m
i
nstead of rand
o
m
s
tr
e
ams t
o
in
t
ialize
.
.
.
commit
|
commitdiff
|
tree
2013-01-17
Rol
a
nd S
c
hulz
Remove unnecess
a
ry IC
C
flags
a
f
fe
c
ting performance
commit
|
commitdiff
|
tree
2013-01-10
Erik Lindahl
F
i
xe
s
SS
E
/A
V
X compilat
i
on u
n
d
e
r Window
s
commit
|
commitdiff
|
tree
2013-01-09
E
r
ik Lindahl
A
dded
w
ork-a
r
ound fo
r
gcc b
u
g in AVX i
n
t
r
i
nsincs formal
.
.
.
commit
|
commitdiff
|
tree
2012-12-30
Erik Lindahl
F
i
xed
G
MXRC
so w
e
are not po
l
lut
i
ng st
a
ndard shel
l
.
.
.
commit
|
commitdiff
|
tree
2012-12-27
E
r
ik Lindahl
Fixe
d
error message fo
r
zwitte
r
ion residues
commit
|
commitdiff
|
tree
2012-12-20
Erik Lind
a
hl
Fixed AVX256
d
o
u
ble
-
precision kernels for
gcc
commit
|
commitdiff
|
tree
2012-11-22
Erik Lindahl
Fi
x
for icc 13
o
ptimiz
a
tion
-
re
l
ated
issu
e
a
nd
TIP4P
.
.
.
commit
|
commitdiff
|
tree
2012-11-22
E
rik Li
n
dahl
I
mplemented RMS-base
d
fo
r
c
e
t
olera
n
c
e
in
gmxcheck
commit
|
commitdiff
|
tree
2012-11-22
Erik Lindahl
Fi
x
ed LJ-14
e
rror in free energy
commit
|
commitdiff
|
tree
2012-11-09
E
r
i
k Li
n
dahl
R
e
moved old (now unused) bluegene kernels
.
commit
|
commitdiff
|
tree
2012-11-09
Erik
Lindah
l
Removed unused ol
d
kernel generator
commit
|
commitdiff
|
tree
2012-11-09
Er
i
k Lindah
l
R
e
moval of stale Fortran
/
Power6
kernels
commit
|
commitdiff
|
tree
2012-11-09
Erik
Lindah
l
Re
m
oval of st
a
le For
t
ran ke
r
ne
l
s
commit
|
commitdiff
|
tree
2012-11-08
Erik L
i
ndahl
Fixe
d
bug in the new
switch-modified interacti
o
ns in
.
.
.
commit
|
commitdiff
|
tree
2012-11-08
Er
i
k Li
n
dah
l
Al
l
ow
r
coulomb=rlistlong f
o
r PM
E
with nstcalclr=1
commit
|
commitdiff
|
tree
2012-06-21
Erik Lindahl
Fixed gcc inline assembly issue
w
ith PI
C
and old
e
r
.
.
.
commit
|
commitdiff
|
tree
2012-06-16
Erik Lind
a
hl
New CPU
d
ete
c
ti
o
n & AVX/
S
SE code, removed raw assembly
.
.
.
commit
|
commitdiff
|
tree
2011-09-13
Eri
k
Lindahl
Intro
d
u
ced different options for pdb2g
m
x
t
ermin
i
introductio
.
.
.
commit
|
commitdiff
|
tree
2011-09-13
Erik
Lind
a
h
l
Fixed incor
r
ectio
n
Am
b
erGS force field (redmine #72
8
)
commit
|
commitdiff
|
tree