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Add check to remove zero Charmm dihedrals
2013-01-08
E
rik Lindahl
Ad
d
check to remove zer
o
Cha
r
mm dihedrals
commit
|
commitdiff
|
tree
2013-01-08
Erik
Lindahl
Do not
a
l
w
ays add
-
msse2 to release flags for icc
commit
|
commitdiff
|
tree
2013-01-08
Rolan
d
Schulz
Merge "
R
educe
us
e
of mon
o
l
i
thic
sets
of compiler
flags
.
.
.
commit
|
commitdiff
|
tree
2013-01-07
Roland Schulz
Merge
"fix
e
d nb
n
xn AVX-256 Ewald
table poi
n
t
er alignment
.
.
.
commit
|
commitdiff
|
tree
2013-01-07
Mark Abraham
Redu
c
e use
o
f monolithic se
t
s of c
o
mpile
r
flags
commit
|
commitdiff
|
tree
2013-01-07
Roland Schulz
Merge "cm
a
ke: r
e
move do
u
b
le-negative q
u
otes
l
o
gic"
.
.
.
commit
|
commitdiff
|
tree
2013-01-07
Berk Hess
fixed nbnxn AVX-256
Ewal
d
table poi
n
t
er alignment
commit
|
commitdiff
|
tree
2013-01-07
Rolan
d
Schulz
Me
r
ge "Ig
n
ore
bool cast warning
for MSVC and C++" into
.
.
.
commit
|
commitdiff
|
tree
2013-01-07
D
avid van der Spoel
Merge
"
R
emoved reference to nonexistent fi
l
e in g_h
e
li
x
.
.
.
commit
|
commitdiff
|
tree
2013-01-07
Roland Sch
u
l
z
Merge
"im
p
roved report
i
ng of failed affinity s
e
tting
.
.
.
commit
|
commitdiff
|
tree
2013-01-07
Roland Schulz
Merge
"F
i
xed fo
r
mat err
o
r in
onlin
e
manual
.
"
i
n
to r
e
lease-
4
-6
commit
|
commitdiff
|
tree
2013-01-07
Rola
n
d
S
ch
u
lz
Merge "Fixed a bug
t
hat w
i
th
multi
p
le exchanges" int
o
.
.
.
commit
|
commitdiff
|
tree
2013-01-07
Ro
l
and Schulz
Merge
"Essential dynamics: fi
x
ed restarts
when ED group
.
.
.
commit
|
commitdiff
|
tree
2013-01-07
Roland
S
c
hulz
Merge "mino
r
speed-
u
p and code clean
-
u
p in nbnxn
k
e
r
nel
s
.
.
.
commit
|
commitdiff
|
tree
2013-01-07
C
h
r
istoph
Junghans
M
e
rge "
M
a
k
e gmx_cpuid
.
h
self-standi
n
g
.
" into relea
s
e-4-6
commit
|
commitdiff
|
tree
2013-01-04
T
eemu Murtola
Me
r
g
e
"
Minor fix
e
s to g_an
g
le help description
.
"
i
nto
.
.
.
commit
|
commitdiff
|
tree
2013-01-04
Mark Abr
a
ham
Set
C
Ma
k
e module search
path at a
b
etter
time
commit
|
commitdiff
|
tree
2013-01-04
Teemu Murtola
M
e
r
ge
"add an op
t
io
n
to not bui
l
d the
t
emp
l
ate" into
.
.
.
commit
|
commitdiff
|
tree
2013-01-04
Teemu
M
u
r
tola
Me
r
ge "Add mi
s
sing defines to PKG_CFLAGS"
i
n
t
o
relea
s
e-4-6
commit
|
commitdiff
|
tree
2013-01-04
Teemu Mu
r
t
o
la
M
e
r
ge "Fix
e
d error me
s
sage for zwitterion residues
.
.
.
commit
|
commitdiff
|
tree
2013-01-03
Chri
s
toph
J
u
n
ghans
a
d
d an o
p
ti
o
n
to not build the template
commit
|
commitdiff
|
tree
2013-01-03
Chr
i
stoph Junghans
Add missing defines to PK
G
_CFLAGS
commit
|
commitdiff
|
tree
2013-01-03
Roland Schulz
M
e
rge "Fi
x
ed GM
X
R
C
so we a
r
e not po
l
luting stand
a
rd
.
.
.
commit
|
commitdiff
|
tree
2013-01-03
Christop
h
Jungh
a
ns
Merge "Remove n
o
n-functional P
o
werPC invsqrt
.
"
into
.
.
.
commit
|
commitdiff
|
tree
2012-12-30
Er
i
k
Lin
d
ahl
Merge "Thre
a
d-MPI fixes for i386 llvm &
s
impl
i
ficatio
n
.
.
.
commit
|
commitdiff
|
tree
2012-12-22
Mark Abraham
New beta re
l
ease: 4
.
6-beta
3
commit
|
commitdiff
|
tree
2012-12-22
Christoph Jung
h
a
ns
cmake: mark FFTW_HAVE_{SIMD,AVX} as advan
c
ed
commit
|
commitdiff
|
tree
2012-12-22
Roland Schu
l
z
A
d
d
m
issing v
i
si
b
ility exports
commit
|
commitdiff
|
tree
2012-12-21
C
hristo
p
h
J
u
nghans
Merge "R
e
move non-functio
n
al compil
e
r
overri
d
e f
o
r
.
.
.
commit
|
commitdiff
|
tree
2012-12-21
Erik
L
indahl
Fixed gmx_cpu
i
d n
o
t working on
non-x86
commit
|
commitdiff
|
tree
2012-12-20
E
rik
L
indahl
Merge "cmake: ad
d
ed o
p
tion to d
i
sable
quo
t
e
s
" into
.
.
.
commit
|
commitdiff
|
tree
2012-12-20
Erik Lindahl
M
erge "Small fix for g_tune_pme"
i
nto rele
a
se-4-6
commit
|
commitdiff
|
tree
2012-12-20
E
rik Lind
a
h
l
Merge "Fixes for a
n
ders
e
n temperat
u
re control" into
.
.
.
commit
|
commitdiff
|
tree
2012-12-20
Erik Lindahl
Merge
"
Fix
e
s for exp
a
nded ensembl
e
and HREPEX" i
n
to
.
.
.
commit
|
commitdiff
|
tree
2012-12-20
Chr
i
stoph Jun
g
hans
M
erge "Fixed AVX256 d
o
uble-precision kernel
s
for gc
c
.
.
.
commit
|
commitdiff
|
tree
2012-12-20
Christoph Jungh
a
ns
cmake: added option to disable quot
e
s
commit
|
commitdiff
|
tree
2012-12-20
Mi
c
hael Shirts
F
i
xes for anderse
n
temperature control
commit
|
commitdiff
|
tree
2012-12-20
Michael Shirts
F
i
xes
for expande
d
en
s
emble and HREPEX
commit
|
commitdiff
|
tree
2012-12-19
Mark Abrah
a
m
Merg
e
"R
e
move the r
e
s
t
o
f
th
e
fortran/power6 ac
c
elera
t
ion
.
.
.
commit
|
commitdiff
|
tree
2012-12-19
Mark Abraham
Mer
g
e
"Always build template program" into re
l
ease
-
4-6
commit
|
commitdiff
|
tree
2012-12-19
M
a
r
k
Abra
h
a
m
Fix
R
eference b
u
ild typ
e
commit
|
commitdiff
|
tree
2012-12-19
Szilárd Páll
M
e
r
ge "Avoid
u
s
i
ng
undefined CMake varia
b
l
e
s" into
.
.
.
commit
|
commitdiff
|
tree
2012-12-19
Szilá
r
d
P
áll
Merge "Re
m
oved orph
a
n file" i
n
to
rel
e
ase-
4
-6
commit
|
commitdiff
|
tree
2012-12-19
R
oland Schulz
M
e
rge "Fix li
c
ense text printed b
y
p
rograms
.
"
i
n
to
.
.
.
commit
|
commitdiff
|
tree
2012-12-19
R
o
land S
c
hulz
M
e
rge changes Idc6522
3
6
,
If03cf569
i
nto release-4-6
commit
|
commitdiff
|
tree
2012-12-19
Rol
a
nd Schu
l
z
Mer
g
e
"
i
s
sue erro
r
if GPU
ID is provided wi
t
h GPU acc
.
.
.
commit
|
commitdiff
|
tree
2012-12-18
Christoph Junghans
Merge "F
i
x
e
s
r
e
d
mine issu
e
#1071" into re
l
ease-4-6
commit
|
commitdiff
|
tree
2012-12-17
Szilár
d
Páll
M
e
r
ge "reduc
e
d PLINC
S
co
m
mu
n
i
cation with
H
-bo
n
d constrain
t
s
.
.
.
commit
|
commitdiff
|
tree
2012-12-11
C
h
ristoph Ju
n
ghans
M
e
rge "Fix compila
t
ion
w
ith PGI" into release-
4
-
6
commit
|
commitdiff
|
tree
2012-12-10
Christoph Ju
n
ghans
M
erge "
f
orce C++ linking of the gp
u
_u
t
ils" into
re
l
ease-4-6
commit
|
commitdiff
|
tree
2012-12-09
Rolan
d
S
c
hul
z
Merge "fi
x
e
d G
P
U pair-
s
ea
r
ch with GMX_CP
U
_ACCELERATION
.
.
.
commit
|
commitdiff
|
tree
2012-12-09
Rol
a
nd Sch
u
lz
Merge "Fix build
o
f template and other
external cod
e
.
.
.
commit
|
commitdiff
|
tree
2012-12-06
Rol
a
nd S
c
hulz
Ma
k
e SSE4
.
1 warning clearer
commit
|
commitdiff
|
tree
2012-12-06
Mark Abraham
New beta
r
e
l
ease
:
4
.
6-beta2
commit
|
commitdiff
|
tree
2012-12-06
S
ebast
i
an Fritsch
Re-en
a
ble AdResS feat
u
r
e
commit
|
commitdiff
|
tree
2012-12-06
Berk He
s
s
r
e
moved l
a
st OpenMP O(nthr
e
ads) bottleneck
commit
|
commitdiff
|
tree
2012-12-05
Szi
l
ard Pall
f
i
r
st ste
p
toward
moving OpenMM support to contrib
commit
|
commitdiff
|
tree
2012-12-05
M
a
rk Abraham
Mer
g
e "don't auto-set
nv
c
c hos
t
compiler with cmake
.
.
.
commit
|
commitdiff
|
tree
2012-12-05
Mark Abraham
Mer
g
e "
K
eep FindCUDA quiet when it is not use
f
ul"
i
nto
.
.
.
commit
|
commitdiff
|
tree
2012-12-05
Mark Abrah
a
m
Merge "
R
emove TEST_TM
P
I_ATOMICS_ONL
Y
" into
release-4-6
commit
|
commitdiff
|
tree
2012-12-05
M
ark Abraham
Merge
"Re-apply -dev ver
s
ion nam
e
between beta 1 a
n
d
.
.
.
commit
|
commitdiff
|
tree
2012-12-05
Roland
S
chulz
Merge "fixed se
g
v in Verlet
p
air-sea
r
ch with trilin
i
c
.
.
.
commit
|
commitdiff
|
tree
2012-12-05
Mark Abraham
Merge "Fixe
d
l
ab
e
ll
i
ng of g_h
b
ond
p
l
o
t
s
" in
t
o relea
s
e-4
-
6
commit
|
commitdiff
|
tree
2012-12-05
R
oland Sch
u
lz
Merge "fi
x
ed incorrect virial with virtual site
s
an
d
.
.
.
commit
|
commitdiff
|
tree
2012-11-29
M
a
rk Abra
h
am
Update
co
p
yrig
h
t stateme
n
ts and change license to LGPL
commit
|
commitdiff
|
tree
2012-11-29
Szilard Pall
ma
d
e e
r
rors during GPU detection non-fatal
commit
|
commitdiff
|
tree
2012-11-29
Szilar
d
P
all
fix cma
k
e r
e
-runn
i
ng failure
introduced by ef1127f
commit
|
commitdiff
|
tree
2012-11-29
Mark Abraham
Merge "Initial c
o
m
m
i
t of
new
ins
t
a
l
l gui
d
e" into release
-
4-6
commit
|
commitdiff
|
tree
2012-11-29
Mark Abra
h
am
M
erge "Bump v
e
rsion to 4
.
6
-
beta1" into rel
e
ase-4-6
commit
|
commitdiff
|
tree
2012-11-29
M
a
rk A
b
r
aham
M
erge "Added
.
git
i
gn
o
re for ker
n
el generation" into
.
.
.
commit
|
commitdiff
|
tree
2012-11-29
Mark Abraham
Merge "Double prec
i
s
ion AVX-256 kernels" into r
e
leas
e
-4-6
commit
|
commitdiff
|
tree
2012-11-29
Mark
Abr
a
ham
Mer
g
e "Fixi
n
g issue with GPU detec
t
i
o
n
r
e
p
orting" into
.
.
.
commit
|
commitdiff
|
tree
2012-11-29
Mark Abraham
Merge "Double
precision AVX_128_F
M
A kernels" into release
-
4-6
commit
|
commitdiff
|
tree
2012-11-29
Mark Abraham
Merge "Fix: pthread variabl
e
s were overwritten b
y
gmxMan
a
g
e
G
.
.
.
commit
|
commitdiff
|
tree
2012-11-29
Erik L
i
ndahl
D
oub
l
e precision AV
X
-256 ker
n
els
commit
|
commitdiff
|
tree
2012-11-29
E
r
ik Lindahl
Double precision
A
VX_128_F
M
A ker
n
els
commit
|
commitdiff
|
tree
2012-11-29
Ch
r
istoph Junghans
Mer
g
e
"Print error
if no thread support i
s
ava
i
lable
.
.
.
commit
|
commitdiff
|
tree
2012-11-29
Mark
A
braham
Refuse to build with cl
a
ng 3
.
0
commit
|
commitdiff
|
tree
2012-11-29
M
a
rk Abraham
Add a
C
Ma
k
e warni
n
g about F
F
TW with --enable-avx
commit
|
commitdiff
|
tree
2012-11-29
Mark
A
braham
Merge "a
u
tomation
f
or setting GMX
_
GPU
&
cmake GPU
d
e
tection
.
.
.
commit
|
commitdiff
|
tree
2012-11-29
Szilard Pall
automation for s
e
tting
GMX
_
GPU & cmake G
P
U d
e
t
ecti
o
n
commit
|
commitdiff
|
tree
2012-11-29
S
z
ilard Pall
don
'
t print n
o
nbo
n
ded kernel info with GMX
_
NO
_
NONBONDED
commit
|
commitdiff
|
tree
2012-11-29
Mark Abraham
M
e
r
ge "SSE4
.
1 double precis
i
on ker
n
e
l
s" into relea
s
e-4-
6
commit
|
commitdiff
|
tree
2012-11-29
Mark Abraham
Merge "D
o
uble precision SSE2
k
ernels" in
t
o release
-
4-6
commit
|
commitdiff
|
tree
2012-11-28
M
a
rk A
b
raham
Merge "Ported back som
e
AVX256
o
ptimizat
i
ons to SSE
2
.
.
.
commit
|
commitdiff
|
tree
2012-11-28
Eri
k
Lindahl
SS
E
4
.
1
d
ouble pr
e
c
ision kernels
commit
|
commitdiff
|
tree
2012-11-28
Erik Lindahl
Double precision SSE2 k
e
rnels
commit
|
commitdiff
|
tree
2012-11-28
Erik Lindahl
Ported back some AVX
2
56 op
t
imizat
i
ons to SSE2/SSE4
.
.
.
commit
|
commitdiff
|
tree
2012-11-28
M
a
rk Abraham
Merge "Fix Window-GPU bui
l
d
" int
o
release-4-6
commit
|
commitdiff
|
tree
2012-11-28
Christoph Jungh
a
ns
Merge "
F
i
x
cpack src
i
g
nore r
u
le" i
n
to rel
e
ase
-
4-6
commit
|
commitdiff
|
tree
2012-11-28
Roland S
c
hu
l
z
Merge "Remove CV
S
files" in
t
o
release
-
4-6
commit
|
commitdiff
|
tree
2012-11-28
Rol
a
nd Schulz
Fix cpack src
i
g
nore rule
commit
|
commitdiff
|
tree
2012-11-28
Er
i
k
L
i
ndahl
128-bit AVX kernels, wit
h
F
MA instructions for
O
pteron
.
.
.
commit
|
commitdiff
|
tree
2012-11-28
Christoph Junghans
Add option
t
o interna
l
ly build FFTW i
f
selected
commit
|
commitdiff
|
tree
2012-11-28
Mark Abra
h
am
Merge
"
e
x
t
ended nbnxn x86 SIMD
k
ernel
blendv sup
p
or
t
.
.
.
commit
|
commitdiff
|
tree
2012-11-28
Szilárd
Páll
M
e
rge changes I9b8
6
5
c4c
,
Ib709290e
into
rel
e
ase-4-6
commit
|
commitdiff
|
tree
2012-11-27
Michael Shir
t
s
Removes memory allocat
i
on from
free ene
r
gy
foreign
.
.
.
commit
|
commitdiff
|
tree
2012-11-27
Roland Sch
u
lz
A
d
d visibil
i
ty defines
commit
|
commitdiff
|
tree
2012-11-27
Erik Lindahl
Mer
g
e "Ad
d
ed
a
f
f
inity support
check, vis
i
bilit
y
macr
o
s
.
.
.
commit
|
commitdiff
|
tree
2012-11-27
Erik
Lindahl
Merge "fixed
bug in nbnxn OpenMP non-bonde
d
force reduction
.
.
.
commit
|
commitdiff
|
tree
next