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Update instructions in containers.rst
2015-06-20
E
rik Lind
a
hl
Fix potential
b
u
ffer overflow in pdb2gmx
commit
|
commitdiff
|
tree
2015-06-20
Erik Lindahl
D
i
sallow i
n
f
i
nite epsilon
with PME or GB
.
commit
|
commitdiff
|
tree
2015-06-20
E
r
ik Lindahl
Remove
GMX_M
A
X_MPI_THREADS
commit
|
commitdiff
|
tree
2015-06-20
Erik Lindah
l
F
i
x reproduci
b
ility bug in
fft5d
commit
|
commitdiff
|
tree
2015-06-20
Erik Lindahl
H
andle
m
ultidir/multisi
m
wi
t
h single ar
g
ument
correctly
commit
|
commitdiff
|
tree
2015-06-19
E
rik
L
indahl
Fix
i
ncorrect sh
i
ft with g_densi
t
y
-cen
t
er
commit
|
commitdiff
|
tree
2015-06-16
Erik Lindahl
Fix CUDA
version info in NV
M
L
a
p
pl
i
cation clock
warni
n
g
commit
|
commitdiff
|
tree
2015-06-16
E
r
ik Lin
d
ahl
Add membrane
e
m
bedding docs
commit
|
commitdiff
|
tree
2015-06-16
Erik Linda
h
l
Updated FFTW recommendat
i
o
n
s
in install
-
guide
.
commit
|
commitdiff
|
tree
2015-06-16
Erik Lindahl
Fix
s
e
g
f
a
ult with timer reset
and -nb cpu
commit
|
commitdiff
|
tree
2015-06-16
Erik Lindahl
Avoid wa
r
nin
g
ab
o
ut affinity on
B
lue Ge
n
e, reduc
e
wa
r
nings
commit
|
commitdiff
|
tree
2015-06-15
Er
i
k Lindahl
Fi
x
OS X FFT
W
build failures in
t
roduced 86a772
commit
|
commitdiff
|
tree
2015-06-15
E
r
ik Lin
d
ahl
Fixed SIMD detec
t
i
on and fl
a
gs common for IBM archs
commit
|
commitdiff
|
tree
2015-06-07
E
r
ik Lindahl
F
ix out-
o
f-range integer lite
r
als
for threefry
commit
|
commitdiff
|
tree
2015-06-04
Er
i
k Lindahl
More
new quot
e
s
commit
|
commitdiff
|
tree
2015-05-17
Eri
k
Lindahl
Added hac
k
s
for SIMD rvec/load store in lincs & bondeds
commit
|
commitdiff
|
tree
2015-03-30
E
r
ik Linda
h
l
Quote from S
z
ilard's talk at GTC201
5
commit
|
commitdiff
|
tree
2015-03-25
E
r
ik Lindahl
Quote from
J
e
n-
H
sun
a
t the NVIDIA
GTC conference 2015
commit
|
commitdiff
|
tree
2015-03-03
E
r
ik Lindah
l
A
dded
s
ingle-acc
u
racy SI
M
D d
o
ub
l
e
m
ath
f
u
nctions
commit
|
commitdiff
|
tree
2015-02-24
Erik Lindahl
Ad
d
e
d
AVX-512
E
R SIMD support
commit
|
commitdiff
|
tree
2015-02-24
Erik
L
indah
l
Add AVX-51
2
F
SIMD support
commit
|
commitdiff
|
tree
2015-02-20
Erik Li
n
dahl
Fam
o
u
s
quote
fro
m
C
o
lleen McCullough
commit
|
commitdiff
|
tree
2015-02-20
E
r
ik
L
indahl
Added
two pop-cul
t
ure quote
s
from And
y
Wa
r
hol
.
commit
|
commitdiff
|
tree
2015-01-19
Erik Lind
a
hl
Ad
d
ed two quotes from Julie Ber
n
auer habilitation
commit
|
commitdiff
|
tree
2014-09-30
Erik Lindahl
A
dd Power8
V
SX SIMD support
commit
|
commitdiff
|
tree
2014-09-30
Erik Linda
h
l
Avoid using function cal
l
s
i
n
OpenMP directives
commit
|
commitdiff
|
tree
2014-09-22
Eri
k
Lind
a
h
l
Mo
r
e quot
e
s
commit
|
commitdiff
|
tree
2014-09-20
Erik Lindahl
Fix
R
elWi
t
hDebInfo name bugs,
a
nd use full
o
ptimization
.
commit
|
commitdiff
|
tree
2014-09-20
Erik Lin
d
ahl
Ad
d
ed a bunch of new and old quotes
.
commit
|
commitdiff
|
tree
2014-09-18
Erik Lindahl
Add Power/PowerPC VMX S
I
M
D
s
upport
commit
|
commitdiff
|
tree
2014-09-11
E
ri
k
Lindahl
Ena
b
l
e
s
tatic anon namespace
w
orka
r
ound o
n
pathscale
commit
|
commitdiff
|
tree
2014-09-10
E
r
ik Linda
h
l
Improve pe
r
formance of MIC exponen
t
ial
commit
|
commitdiff
|
tree
2014-09-08
Er
i
k L
i
ndahl
Add 64-bit AA
r
ch64 asimd SI
M
D support
commit
|
commitdiff
|
tree
2014-09-08
Erik Lindahl
Add 3
2
-bit ARM Neon SIMD support
commit
|
commitdiff
|
tree
2014-09-04
Erik Lind
a
h
l
K-computer specific m
o
difications
commit
|
commitdiff
|
tree
2014-09-03
E
rik Lindahl
Fixe
d
sc_powe
r
==48 cr
a
sh in
si
n
gle precision
commit
|
commitdiff
|
tree
2014-09-03
Erik Lind
a
hl
Fixed
p
reprocesso
r
e
r
ror for AVX_128
_
FMA sim
d
commit
|
commitdiff
|
tree
2014-09-02
Erik L
i
ndahl
Fi
x
formatting of fatal er
r
ors
i
n g_ba
r
commit
|
commitdiff
|
tree
2014-09-02
Erik Li
n
dahl
Fixed string var
expa
n
sion in CMake due to CMP0053
commit
|
commitdiff
|
tree
2014-08-31
E
r
ik Li
n
dahl
Added nega
t
ive zero preprocessor
constants
commit
|
commitdiff
|
tree
2014-08-20
E
rik Lindahl
A
d
d _GNU_SOURC
E
=1 to find
clone
(
) with PGI
commit
|
commitdiff
|
tree
2014-08-20
E
rik Lindahl
Fix
m
atrix p
o
inter derefe
r
ence
b
ug in update
.
c
commit
|
commitdiff
|
tree
2014-08-20
Erik
Lindahl
Enable SIM
D
register calling conventio
n
with gmx_simdcall
commit
|
commitdiff
|
tree
2014-08-20
Er
i
k L
i
nd
a
hl
Add cycle counter
s
for 64-bit AR
M
commit
|
commitdiff
|
tree
2014-08-20
Erik Lindah
l
Shorte
n
p
lugin configuration message
commit
|
commitdiff
|
tree
2014-08-17
Erik Lindahl
Fix
Portland compiler warnings
commit
|
commitdiff
|
tree
2014-08-10
Erik
L
indah
l
Make in
t
ernal BL
A
S/LAPAC
K
messages less
n
oisy
commit
|
commitdiff
|
tree
2014-08-10
Erik
Lindahl
Improve Gro
m
a
c
s
portability
commit
|
commitdiff
|
tree
2014-08-10
Erik Lindahl
Replac
e
__LP64__ with check for poin
t
er siz
e
commit
|
commitdiff
|
tree
2014-08-07
Erik Lindahl
Fix po
r
tability issue
w
ith Arra
y
Re
f
i
n
itiali
z
er overloading
commit
|
commitdiff
|
tree
2014-08-07
Erik
Lindahl
C
h
anged names of t
e
st file
s
t
o avoid Fujitsu compiler bug
commit
|
commitdiff
|
tree
2014-08-01
Erik Lindahl
A
d
ded
t
e
s
t
s
for denorm
a
l
a
n
d
underflo
w
fo
r
simd exp()
commit
|
commitdiff
|
tree
2014-07-27
Eri
k
L
i
nda
h
l
Fix
s
election of xtc groups not s
t
arting
a
t
i
n
dex 0
commit
|
commitdiff
|
tree
2014-07-13
Erik Lindahl
A
void clang/32 optimization
a
ff
e
c
ting IEEE endi
a
n detection
commit
|
commitdiff
|
tree
2014-07-11
Erik Linda
h
l
Make AVX2 che
c
k
more
robust
commit
|
commitdiff
|
tree
2014-07-08
Er
i
k Lindah
l
M
a
ke IEEE754 check more ro
b
ust
commit
|
commitdiff
|
tree
2014-06-29
Erik Lindah
l
Fi
x
ed free
energ
y
with
L
J-
P
ME
commit
|
commitdiff
|
tree
2014-06-29
Erik Lindahl
Enable r
t
p angle/dihe
d
ral e
n
trie
s
not connected by
.
.
.
commit
|
commitdiff
|
tree
2014-06-28
Erik Li
n
da
h
l
Fixe
d
CMA
P
g
e
n
eration
f
or alanine dipeptide
s
pecia
l
.
.
.
commit
|
commitdiff
|
tree
2014-06-27
Erik Lindahl
A
l
ways s
e
t b-state
pos
r
es,
even if identical
to a-state
commit
|
commitdiff
|
tree
2014-06-27
Erik Lindahl
Updat
e
g_d
e
nsity to handle bi
l
ay
e
rs better
commit
|
commitdiff
|
tree
2014-06-27
Erik
L
in
d
ahl
Fix LJPME Lorentz
-
Berthelo
t
combina
t
ion
r
ules
commit
|
commitdiff
|
tree
2014-06-27
Erik Lindahl
Improve PDB I/O (
k
ee
p
occupancy, b-factor,
element
)
commit
|
commitdiff
|
tree
2014-06-27
Er
i
k Lindahl
Avoid
warnings about coupl
i
ng wh
e
n free_energy=no
commit
|
commitdiff
|
tree
2014-06-25
E
rik L
i
nda
h
l
Updated
A
mb
e
r GBSA parameters
commit
|
commitdiff
|
tree
2014-06-25
Erik Lindahl
Make source co
m
pile under Linux X32 ABI
commit
|
commitdiff
|
tree
2014-06-25
Eri
k
Lindahl
Make
it harder
for compiler
to opt
i
mize away SIM
D
CM
a
ke
.
.
.
commit
|
commitdiff
|
tree
2014-06-24
Er
i
k Lin
d
a
hl
Fixe
d
GR
O
MOS assignment of PRO-N
H
term
i
nus torsions
commit
|
commitdiff
|
tree
2014-06-24
Erik Linda
h
l
Make s
u
r
e
d
u
p
l
icates bo
n
deds ar
e
set from hack
b
locks
commit
|
commitdiff
|
tree
2014-06-24
E
rik Lin
d
a
h
l
C
lean up CMAP
pla
c
ement
in parameter list
commit
|
commitdiff
|
tree
2014-06-24
Eri
k
Lindah
l
Added mult
i
si
m
ulation in
f
o to log/output
commit
|
commitdiff
|
tree
2014-06-24
Erik Li
n
dahl
Fi
x
ed re
c
ent bug with
d
isp
.
co
r
r
.
and
v
dwtype
=
s
h
ift
commit
|
commitdiff
|
tree
2014-06-23
Erik L
i
n
d
ahl
Enab
l
e te
r
m
i
nus
-
speci
f
ic at
o
m
t
rans
l
ation
commit
|
commitdiff
|
tree
2014-06-23
E
r
ik Lindahl
Enable
4-le
t
te
r
resna
m
e
in P
D
B
output, keeps more pd
b
i
n
f
o
.
commit
|
commitdiff
|
tree
2014-06-23
Er
i
k Lindah
l
Detec
t
n
o
n-fatal warnings when trying CFlag
s
f
o
r
s
o
urce
commit
|
commitdiff
|
tree
2014-06-23
Erik Lind
a
hl
En
a
b
le xvgr output
and
labels
f
or g_principal
commit
|
commitdiff
|
tree
2014-06-23
Erik
L
inda
h
l
Disa
l
low extractin
g
V/F from X
T
C files in g_traj
commit
|
commitdiff
|
tree
2014-06-23
Erik L
i
ndahl
W
arn i
f
using ns
t
eps=0 w
i
thout
continu
a
tion=y
e
s
commit
|
commitdiff
|
tree
2014-06-22
Erik Lindahl
M
ake
l
o
g
f
ile option listing similar to m
d
p names
commit
|
commitdiff
|
tree
2014-06-21
Er
i
k
L
indahl
Make sure masse
s
are co
p
ied from
t
ermini databases
commit
|
commitdiff
|
tree
2014-06-18
E
rik Lin
d
ahl
F
i
x
e
d CMake 2
.
8
.
12+ CUDA dylib bu
g
s an
d
warnin
g
s o
n
.
.
.
commit
|
commitdiff
|
tree
2014-06-17
Erik Linda
h
l
Disabled re
p
lica e
x
ch
a
nge
when T not in order
commit
|
commitdiff
|
tree
2014-06-14
Erik L
i
ndahl
Make sure figur
e
legends are adapted
t
o
xmgr/xmg
r
ace
commit
|
commitdiff
|
tree
2014-06-13
Erik Lin
d
a
h
l
Force
g
_bond to
u
se structure file
commit
|
commitdiff
|
tree
2014-06-12
Eri
k
Lind
a
hl
Added du
m
my mass
for
c
h
a
r
mm TYR aromat
i
c vsites
commit
|
commitdiff
|
tree
2014-06-12
Erik Lindah
l
Make
s
ure genrestr uses the di
s
re_up2 parame
t
er
commit
|
commitdiff
|
tree
2014-06-12
Er
i
k
Lin
d
ahl
R
em
o
ved
undocumented -map and -mdat
a
options fro
m
g_sham
.
commit
|
commitdiff
|
tree
2014-06-12
Erik
L
indahl
Always write output from gen
i
on
commit
|
commitdiff
|
tree
2014-06-11
E
r
i
k Lin
d
a
hl
Av
o
id writing x
v
gr formattin
g
w
ith -xvg none
commit
|
commitdiff
|
tree
2014-06-10
Erik
L
indahl
Process n
e
ga
t
ive sigma correc
t
l
y wit
h
c
ombrule 2
or 3
commit
|
commitdiff
|
tree
2014-06-09
Eri
k
Lin
d
ahl
Fixed the outpu
t
format of g_principal
commit
|
commitdiff
|
tree
2014-06-09
Erik Lind
a
hl
Modify single/double EPS to agree
wit
h
ISO
C
commit
|
commitdiff
|
tree
2014-06-07
Erik Linda
h
l
Ad
d
e
d
p
ack
a
ge version to tng
_
io
CMakelists
.
txt
commit
|
commitdiff
|
tree
2014-06-02
Erik Lin
d
ahl
Added grompp checks for
z
ero atom m
a
s
s
es
i
n state B
commit
|
commitdiff
|
tree
2014-06-01
Erik Lindahl
Fixed typ
o
in manual
commit
|
commitdiff
|
tree
2014-06-01
Erik Lind
a
hl
Two quotes
c
ontributed by V
e
d
r
an Miletic
commit
|
commitdiff
|
tree
2014-04-07
Er
i
k Lindahl
M
a
ke sur
e
wa
t
er optim
i
zation is
disabled f
o
r esoteric
.
.
.
commit
|
commitdiff
|
tree
2014-03-16
E
r
ik
L
inda
h
l
U
s
e
a
constant in
s
tead of siz
e
o
f
(i
n
t
)
f
or S
S
E2 im
m
ed
i
ate
.
.
.
commit
|
commitdiff
|
tree
2014-02-26
Erik
Lindahl
Adde
d
message to warn tha
t
g
roup kernels are deprec
a
ted
.
commit
|
commitdiff
|
tree
2014-02-26
E
r
i
k Lindah
l
Redesig
n
ed SIMD module and uni
t
tests
.
commit
|
commitdiff
|
tree
next