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Merge "Fix and add Verlet kernel error messages" into release-4-6
2013-02-15
Mark A
b
raham
M
e
rge "Fix and add Verlet kernel
e
r
r
or me
s
sages" into
.
.
.
commit
|
commitdiff
|
tree
2013-02-13
Mark Abra
h
a
m
Fix code bug wi
t
h th
r
ead-MP
I
on P
o
w
er
P
C w
i
th
xlc
commit
|
commitdiff
|
tree
2013-02-13
Mark Abraham
F
ix and
add
Verlet kerne
l
error m
e
s
sage
s
commit
|
commitdiff
|
tree
2013-02-12
Mark Abr
a
ham
Merge "PME
-
only counters a
r
e now reset with
-
maxh
.
.
.
commit
|
commitdiff
|
tree
2013-02-12
M
a
rk Abraham
M
erge "fixed bug
with sd
i
nt
e
grator and OpenM
P
t
hreading
.
.
.
commit
|
commitdiff
|
tree
2013-02-12
M
a
rk
Abraham
Me
r
g
e "Fix CUDA_HOST
_
C
OMP
I
LER flag name" i
n
t
o
rel
e
ase-4-6
commit
|
commitdiff
|
tree
2013-02-09
Mark
A
bra
h
am
Typo fix
commit
|
commitdiff
|
tree
2013-02-08
Ma
r
k
A
brah
a
m
M
e
rge "added
b
ack cuda
.
h includes t
o
f
i
x missing C
U
DA_VERS
I
O
.
.
.
commit
|
commitdiff
|
tree
2013-02-08
M
a
rk Abraham
M
e
rge "Fixed
f
lop counting
f
o
r
generic cg/a
d
ress kernels
.
.
.
commit
|
commitdiff
|
tree
2013-02-08
Mark Abraham
Merge "cmake:
f
ixed ty
p
o in template CMakeLists
.
txt
.
.
.
commit
|
commitdiff
|
tree
2013-02-05
Mark Abr
a
ham
Merge "i
m
proved load
ba
l
ancing on the
GPU" in
t
o re
l
ease-4-6
commit
|
commitdiff
|
tree
2013-02-05
Mark Abraham
D
o
cumented wha
t
GMX_CPU_ACCELERA
T
ION really me
a
n
s
commit
|
commitdiff
|
tree
2013-01-22
Mark Abraham
Merge
"Illegal acce
l
eration defaulted to
Q
PX" into
.
.
.
commit
|
commitdiff
|
tree
2013-01-22
Mar
k
A
braham
Me
r
g
e "Re-lice
n
c
ed FindG
R
OMACS
.
cmake
(was writ
t
en by
.
.
.
commit
|
commitdiff
|
tree
2013-01-22
Ma
r
k Abraham
M
erg
e
"Fix TOUPP
E
R usag
e
" into release-4-6
commit
|
commitdiff
|
tree
2013-01-22
Ma
r
k Abraham
Merge
"
Up
d
a
ted
html manual to 4
.
6" i
n
t
o r
e
lease
-
4-6
commit
|
commitdiff
|
tree
2013-01-22
Mark
Ab
r
aham
M
erge "added miss
i
ng c
l
ea
n
up of some nb
n
xn_
c
uda da
t
a
.
.
.
commit
|
commitdiff
|
tree
2013-01-18
Mark Abraham
Set version info
f
or 4
.
6
.
x release s
e
r
i
es
commit
|
commitdiff
|
tree
2013-01-18
Mark
A
braha
m
New major release: 4
.
6
commit
|
commitdiff
|
tree
2013-01-18
Mark Abraham
Fixing co
p
yrigh
t
issues and co
d
e contributors
Added
Mark Abraham
, Christoph Junghans and
commit
|
commitdiff
|
tree
2013-01-17
Mark Ab
r
aham
Updating the shell completion file
s
commit
|
commitdiff
|
tree
2013-01-17
Mark
A
braham
Gromacs inst
a
ll gui
d
e
u
pdates
.
commit
|
commitdiff
|
tree
2013-01-17
Mark
A
b
rah
a
m
M
erge "Re
m
o
v
e unn
e
ce
s
sary ICC flags a
f
fecting pe
r
formance
.
.
.
commit
|
commitdiff
|
tree
2013-01-17
M
ark Abraham
Merge
"improved CUDA kernel performan
c
e
b
y pre-loa
d
i
ng
.
.
.
commit
|
commitdiff
|
tree
2013-01-17
Mark Ab
r
aham
Merge "
F
ix trj
c
o
n
v -sub
with
.
tr
r
file
s
" into release
.
.
.
commit
|
commitdiff
|
tree
2013-01-17
Mark
Abraham
B
lueGe
n
e
/
Q installation no
t
e
s
commit
|
commitdiff
|
tree
2013-01-17
Mark
A
bra
h
am
Me
r
g
e bra
n
ch 'release-4-5-
p
atches' into release-4-6
commit
|
commitdiff
|
tree
2013-01-17
Mar
k
Abraham
M
er
g
e "Added mdp optio
n
'cal
c
-lambda-neighbors'
.
" into
.
.
.
commit
|
commitdiff
|
tree
2013-01-17
M
ar
k
Abraha
m
Fix tr
j
c
o
n
v -sub w
i
th
.
trr fil
e
s
commit
|
commitdiff
|
tree
2013-01-17
M
ark
A
braha
m
Fin
a
lly mo
v
e OpenMM to con
t
rib
commit
|
commitdiff
|
tree
2013-01-16
Mark
Abraham
Quiet stde
r
r out
p
ut, particula
r
ly for mu
l
ti-si
m
ulatio
n
s
commit
|
commitdiff
|
tree
2013-01-15
Mar
k
Abraham
Added chec
k
for valid wa
l
l
_
a
t
omt
y
pe
in
.
mdp
commit
|
commitdiff
|
tree
2013-01-15
Mark Abraham
Merge "
H
id n
b
nxn
k
ernel names
behind a lo
o
kup function
.
.
.
commit
|
commitdiff
|
tree
2013-01-15
Mark Abra
h
a
m
Veloci
t
y-ver
l
e
t
i
n
t
egrators
a
nd v
-
re
s
c
ale
a
re bro
k
en
commit
|
commitdiff
|
tree
2013-01-14
Mark Abra
h
am
Ad
d
ed f
a
tal
error for c
o
nstraints + L
-
BFG
S
minimizer
commit
|
commitdiff
|
tree
2013-01-14
M
ark Abraham
Hid nbnxn kernel
n
ames behin
d
a
loo
k
up fun
c
tion
commit
|
commitdiff
|
tree
2013-01-13
Mark A
b
r
a
h
a
m
Updated code checks with distance r
e
strain
t
s
commit
|
commitdiff
|
tree
2013-01-13
Mark
A
braham
Fixing
trjconv -sub
commit
|
commitdiff
|
tree
2013-01-13
Mark Abraha
m
Noting th
a
t
a
nd why gmxdu
m
p
-s -sys is
b
r
oken
commit
|
commitdiff
|
tree
2013-01-13
Mark Abraham
Clar
i
fied
s
o
m
e commen
t
s & war
n
ings
a
bo
u
t
thread pinning
commit
|
commitdiff
|
tree
2013-01-13
Mark Abraham
Manage Bl
u
eG
e
ne/Q config
u
r
a
t
ion
commit
|
commitdiff
|
tree
2013-01-13
Mark Abraham
Re-organize BlueGene too
l
chain files
commit
|
commitdiff
|
tree
2013-01-13
M
ark Abraham
Change
d
defaults for building sha
r
ed li
b
rarie
s
commit
|
commitdiff
|
tree
2013-01-13
Ma
r
k Ab
r
aham
Merge
"
A
dded
b
asic CPU
topology infor
m
atio
n
to cpui
d
.
.
.
commit
|
commitdiff
|
tree
2013-01-10
Mark Abraha
m
Merg
e
"Reve
r
t def
a
ult rlist/rvdw/rcoulom
b
to
v
a
lid
.
.
.
commit
|
commitdiff
|
tree
2013-01-10
Mark
Abra
h
am
Merge "fixed b
u
g wi
t
h Verl
e
t +
D
D + bonded atom communicat
i
o
.
.
.
commit
|
commitdiff
|
tree
2013-01-10
M
a
rk Abraham
Merge "Fixes SSE
/
AVX comp
i
l
a
t
ion
unde
r
Win
d
o
w
s" into
.
.
.
commit
|
commitdiff
|
tree
2013-01-07
Mark Abraham
R
edu
c
e u
s
e of monolithic se
t
s
o
f
c
ompil
e
r flags
commit
|
commitdiff
|
tree
2013-01-04
M
a
rk Abraham
Se
t
CMake modu
l
e s
e
ar
c
h pa
t
h a
t
a be
t
ter t
i
me
commit
|
commitdiff
|
tree
2012-12-22
M
a
rk Ab
r
aham
New beta releas
e
: 4
.
6
-bet
a
3
commit
|
commitdiff
|
tree
2012-12-19
M
a
rk
A
braham
Merge "
R
emove the rest
o
f the fortran
/
power6 ac
c
e
l
e
ration
.
.
.
commit
|
commitdiff
|
tree
2012-12-19
Mark Abraham
Merge "Always build
template program" into release-4-6
commit
|
commitdiff
|
tree
2012-12-19
Mark A
b
raham
Fix
R
eference build typ
e
commit
|
commitdiff
|
tree
2012-12-19
Mark Abra
h
a
m
R
e
moved orpha
n
f
il
e
commit
|
commitdiff
|
tree
2012-12-19
M
a
rk Ab
r
a
h
am
Avoid using
u
ndefined CMake
v
aria
b
les
commit
|
commitdiff
|
tree
2012-12-13
Mark Abraham
Fi
x
t
y
po
commit
|
commitdiff
|
tree
2012-12-06
Mark Abraha
m
New beta release
:
4
.
6-beta2
commit
|
commitdiff
|
tree
2012-12-06
Mark Abraham
Ap
p
ly LGPL license to new files
commit
|
commitdiff
|
tree
2012-12-06
Mark Abraham
Up
d
at
e
s f
o
r inst
a
ll guide
commit
|
commitdiff
|
tree
2012-12-06
Mark Abraham
Elimina
t
e confusion from pkgc
o
nfig FFTW dete
c
tion
commit
|
commitdiff
|
tree
2012-12-05
Mark
A
braham
Merge
"
don't auto-set nvcc host compi
l
er with cmake
.
.
.
commit
|
commitdiff
|
tree
2012-12-05
Mark Abraham
Merge "Keep Find
C
U
D
A
q
uiet whe
n
it
i
s n
o
t useful" into
.
.
.
commit
|
commitdiff
|
tree
2012-12-05
Mark Abraham
Merge "Remov
e
T
EST_TMP
I
_ATOMICS
_
ONLY" into r
e
lease
-
4-6
commit
|
commitdiff
|
tree
2012-12-05
M
ark Ab
r
aha
m
Mer
g
e "Re-apply
-dev version
name bet
w
een b
e
ta 1 an
d
.
.
.
commit
|
commitdiff
|
tree
2012-12-05
Ma
r
k
A
br
a
ham
Merge "Fixed labelling of g_hbond plots"
into release-4-6
commit
|
commitdiff
|
tree
2012-12-05
Mark
A
braham
Re-apply -dev version name
b
etween beta 1 and beta 2
commit
|
commitdiff
|
tree
2012-12-05
Mark Abraham
Ke
e
p
FindCUDA qui
e
t
w
he
n
i
t
is not use
f
ul
commit
|
commitdiff
|
tree
2012-11-29
Mark Abrah
a
m
Update copyri
g
ht statements and change license to L
G
P
L
commit
|
commitdiff
|
tree
2012-11-29
Mark Abraham
Merg
e
"I
n
it
i
al commi
t
of
new install
guide"
i
nto
release-
4
-
6
commit
|
commitdiff
|
tree
2012-11-29
Mark Abraham
Merge
"
B
u
mp version t
o
4
.
6-bet
a
1" into rel
e
ase-4
-
6
commit
|
commitdiff
|
tree
2012-11-29
Mark Abr
a
ham
I
n
itial co
m
mit of new install guide
commit
|
commitdiff
|
tree
2012-11-29
Mark Abraham
Bump
v
e
rsion
to 4
.
6-bet
a
1
commit
|
commitdiff
|
tree
2012-11-29
Ma
r
k Abr
a
ham
Merge "Added
.
gitignor
e
fo
r
kernel genera
t
i
o
n" into
.
.
.
commit
|
commitdiff
|
tree
2012-11-29
Mark Abraham
Merge "Double
p
recisio
n
AVX-256 kernels" int
o
re
l
ease-4-6
commit
|
commitdiff
|
tree
2012-11-29
Mark Abraham
A
d
ded
.
gitig
n
o
r
e for kernel generation
commit
|
commitdiff
|
tree
2012-11-29
Mark Abraham
Merge "Fixing iss
u
e
with G
P
U det
e
c
t
ion r
e
p
or
t
i
ng"
i
nto
.
.
.
commit
|
commitdiff
|
tree
2012-11-29
M
ark Abraham
Mer
g
e "Double prec
i
sion
A
VX_
1
28_F
M
A k
e
rnel
s
" into
r
e
lea
s
e-4-6
commit
|
commitdiff
|
tree
2012-11-29
M
a
rk Abraham
Mer
g
e "Fix: pthread variab
l
es were
overwritte
n
b
y
gmxM
a
nageG
.
.
.
commit
|
commitdiff
|
tree
2012-11-29
Mark Abrah
a
m
Fixing
i
ssue with GPU detection report
i
ng
commit
|
commitdiff
|
tree
2012-11-29
Mark
A
braham
Refus
e
to build with clang 3
.
0
commit
|
commitdiff
|
tree
2012-11-29
Mark Ab
r
aham
Ad
d
a CMake warnin
g
about FFTW with --enable
-
avx
commit
|
commitdiff
|
tree
2012-11-29
Mark
A
b
r
a
ham
Merge "a
u
toma
t
ion fo
r
setting GMX_
G
PU
&
c
make
GPU de
t
ection
.
.
.
commit
|
commitdiff
|
tree
2012-11-29
M
a
rk Abraham
Merge "SSE4
.
1
double precision ker
n
el
s
" into
releas
e
-4-6
commit
|
commitdiff
|
tree
2012-11-29
Mark Abraham
Merge "Double pre
c
i
s
ion S
S
E2 kernels
"
i
n
t
o release-4-6
commit
|
commitdiff
|
tree
2012-11-28
Mark
A
braham
M
erg
e
"Ported back some
A
V
X25
6
optimization
s
to SSE2
.
.
.
commit
|
commitdiff
|
tree
2012-11-28
M
a
rk Abra
h
am
Merge "Fix Window-GPU build" i
n
to re
l
ea
s
e-4-
6
commit
|
commitdiff
|
tree
2012-11-28
M
ar
k
Abraha
m
Merge "extend
e
d
n
b
n
xn x86 SIMD
ker
n
el b
l
endv support
.
.
.
commit
|
commitdiff
|
tree
2012-11-26
Mark Abr
a
ha
m
C
l
ean up
s
ome math
e
m
a
t
i
cal constants
commit
|
commitdiff
|
tree
2012-11-23
Mark Abraham
Updates to C
M
ake treatme
n
t
of OpenMP
commit
|
commitdiff
|
tree
2012-11-22
Mar
k
Abraha
m
Speed
up m
d
li
b
compilation by
reo
r
dering
file glob
s
commit
|
commitdiff
|
tree
2012-11-19
M
a
rk Abraham
Merge "S
S
E4
.
1 s
i
ngle-precision kern
e
ls"
i
nto releas
e
-4-6
commit
|
commitdiff
|
tree
2012-11-19
Mark Abraham
Minor u
p
dates to
C
Make usage
commit
|
commitdiff
|
tree
2012-11-16
Mark
A
b
raha
m
Added grompp warning
commit
|
commitdiff
|
tree
2012-11-10
Mark Abraham
F
i
x bro
k
en m
a
nual formatting
commit
|
commitdiff
|
tree
2012-11-08
Mark Abraham
Relocated l
o
gic of simple-vs-GPU Ewald table ge
n
eration
commit
|
commitdiff
|
tree
2012-10-13
Mark Abr
a
h
a
m
Fixed
i
nstal
l
-xxx functionality broken in 9
6
28e27d
commit
|
commitdiff
|
tree
2012-09-24
Mark Abraham
F
i
x
REMD
u
se of g
m
x_large_int_t for #steps variable
commit
|
commitdiff
|
tree
2012-09-17
Mark Abraham
Mad
e
constructi
o
n of parallel f
i
lenames
less noisy
commit
|
commitdiff
|
tree
2012-09-12
M
a
r
k
Abraham
Merge "Don't fa
i
l linking if man page buil
d
i
n
g
fails
.
.
.
commit
|
commitdiff
|
tree
2012-09-10
Mark
A
b
r
a
h
am
Corr
e
cted
R
EMD ci
t
atio
n
commit
|
commitdiff
|
tree
next