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Fix MPI_IN_PLACE test
2016-03-11
Roland Schulz
F
i
x MPI_
I
N_PLAC
E
t
e
st
commit
|
commitdiff
|
tree
2016-03-11
Mark Abraham
Add infrastructure
f
or te
s
ts to compare mdruns
commit
|
commitdiff
|
tree
2016-03-09
Erik
L
i
nd
a
h
l
Random eng
i
nes
& d
i
stribut
i
o
n
s a
s
pro
p
er
C
++1
1
clas
s
es
commit
|
commitdiff
|
tree
2016-03-09
Erik Li
n
dahl
Support
f
o
r portable har
d
ware locality (hwloc)
commit
|
commitdiff
|
tree
2016-03-04
Berk Hess
Converted csettle() to use
rea
l
/SimdRea
l
templa
t
e
commit
|
commitdiff
|
tree
2016-03-04
Erik Lin
d
ahl
Fix length of
SIMD4 boolean
v
ector in
r
efere
n
ce build
commit
|
commitdiff
|
tree
2016-03-04
John Eblen
Minor corre
c
tions t
o
li
c
ense
file COPYING
commit
|
commitdiff
|
tree
2016-03-03
Berk Hess
Use rvec4 for listed for
c
e buf
f
er
commit
|
commitdiff
|
tree
2016-02-27
B
er
k
Hess
Minor code reordering in GPU kernels
commit
|
commitdiff
|
tree
2016-02-26
Szilárd Páll
Fix
left
o
ver load() calls
in the simd util headers
commit
|
commitdiff
|
tree
2016-02-26
Berk
H
e
ss
Fix
c
ompi
l
ation with
S
im
d
4Float, w
i
thout
S
imd4Doub
l
e
commit
|
commitdiff
|
tree
2016-02-26
Mark
A
braham
Separated test of CDATA end
tag
handling
from others
commit
|
commitdiff
|
tree
2016-02-22
M
a
rk
A
b
raham
Mo
v
e
init of speciali
z
e
d
dy
n
amical algor
i
thm
s
t
o
do_md
commit
|
commitdiff
|
tree
2016-02-21
Mark
Ab
r
a
h
a
m
Sepa
r
ate
t
able
c
onstruction
commit
|
commitdiff
|
tree
2016-02-19
Gerrit Code Revie
w
M
erge "Merge br
a
nch release-
5
-1"
commit
|
commitdiff
|
tree
2016-02-19
Szilárd
P
á
l
l
F
i
x Open
C
L table interp
o
l
a
t
ions of Ewald correction
commit
|
commitdiff
|
tree
2016-02-19
Mark Abraham
Make both f
t
p a
n
d http links fo
r
source download
commit
|
commitdiff
|
tree
2016-02-19
Berk Hess
Fix excessive
list
s
pl
i
t
ting
commit
|
commitdiff
|
tree
2016-02-19
Joh
n
E
b
len
Fix
c
ompiler
w
arnings with
I
CC
commit
|
commitdiff
|
tree
2016-02-18
Carsten K
u
t
zner
S
m
a
l
l
u
p
date
to refere
n
c
e manu
a
l
commit
|
commitdiff
|
tree
2016-02-18
M
ark Abr
a
h
a
m
Updat
e
d reference manual t
e
xt ab
o
ut P
M
E tu
n
ing
commit
|
commitdiff
|
tree
2016-02-16
V
i
veca
L
indahl
Re
p
l
a
ced pull-print-com1,2
mdp optio
n
with pull-print
.
.
.
commit
|
commitdiff
|
tree
2016-02-16
Alex
e
y
Shvetsov
Make GROMAC
S
compile again on XeonPhi
commit
|
commitdiff
|
tree
2016-02-12
Erik
L
indahl
Exten
d
ed SIMD, implementatio
n
for AVX-512F
/
ER
commit
|
commitdiff
|
tree
2016-02-11
Be
r
k Hess
A
d
d SIMD versi
o
n
of pbc
_
dx
_
ai
u
c
commit
|
commitdiff
|
tree
2016-02-10
Mark Ab
r
aham
Improved up
d
ate_coor
d
s handling of xp
r
im
e
commit
|
commitdiff
|
tree
2016-02-10
Mark A
b
r
a
ham
Fix issues to update
c
ppchec
k
support to 1
.
72
commit
|
commitdiff
|
tree
2016-02-09
Berk Hess
Repl
a
ced nbnxn
s
ear
c
h+grid simd
macros
commit
|
commitdiff
|
tree
2016-02-09
Gerrit Code Review
Merge "Merge b
r
anch release-5-1"
commit
|
commitdiff
|
tree
2016-02-08
S
zilárd Páll
Handl
e
un
i
formly GMX_
O
CL_NOGENCACHE
commit
|
commitdiff
|
tree
2016-02-07
Berk Hess
Fi
x
inc
o
rr
e
ct
cma
p
p
arsing
commit
|
commitdiff
|
tree
2016-02-03
Ber
k
H
e
ss
R
e
pl
a
ced
l
i
t
e
r
a
ls
in nbnxn
lists by ints
commit
|
commitdiff
|
tree
2016-02-03
Berk
Hess
Fix mdrun
r
emoving Ve
r
l
e
t
buffer with EM
commit
|
commitdiff
|
tree
2016-02-03
M
a
rk Abraham
Fix grompp no
t
warning w
h
en
.
mdp v
a
lues
h
av
e
wro
n
g
.
.
.
commit
|
commitdiff
|
tree
2016-02-03
Berk Hes
s
Fix SETT
L
E error handling
commit
|
commitdiff
|
tree
2016-02-03
Mark Abr
a
ham
F
ix
d
Ek
i
n/dl handling with multi
p
le
ranks
commit
|
commitdiff
|
tree
2016-02-02
Viveca Lin
d
ahl
Added pull potential fl
a
t-bottom-high
commit
|
commitdiff
|
tree
2016-02-01
Gerrit Code Review
Me
r
ge "Merge
bran
c
h
r
elease-5-1"
commit
|
commitdiff
|
tree
2016-02-01
Teemu Mur
t
ola
Handle pdbinfo in Atom
s
B
ui
l
der
commit
|
commitdiff
|
tree
2016-01-29
Berk Hess
A
dd check f
o
r
do
u
ble perturbati
o
n
commit
|
commitdiff
|
tree
2016-01-29
Berk Hes
s
Fix LINCS tria
n
gl
e
con
s
traint
t
h
read iss
u
e
commit
|
commitdiff
|
tree
2016-01-28
Mark Abra
h
am
Fix use of __
A
PPLE__
i
n O
p
enCL
c
o
d
e
commit
|
commitdiff
|
tree
2016-01-28
Teemu Murtol
a
Up
d
ate build sc
r
i
p
ts to releng changes
commit
|
commitdiff
|
tree
2016-01-28
Ge
r
rit C
o
de
Review
Merg
e
"Merge branc
h
re
l
e
ase-5-
1
"
commit
|
commitdiff
|
tree
2016-01-28
Mark Abraham
Add Op
e
n
C
L source
f
ile types to
copyright ch
e
cker
commit
|
commitdiff
|
tree
2016-01-28
Berk Hess
Update pa
i
r-list buffer m
a
nual
commit
|
commitdiff
|
tree
2016-01-28
V
edra
n
Mile
t
ić
O
p
enCL: use
new
d
ef
i
nes (*_POW
2
_EXP
O
NE
N
T -
>
*_LOG
2
)
commit
|
commitdiff
|
tree
2016-01-27
Mark Abraham
Add s
u
ggest
i
o
n
s
f
or
u
pdating binutils
commit
|
commitdiff
|
tree
2016-01-26
Szilárd
P
áll
G
PU code reorgan
i
zation and tweaks
commit
|
commitdiff
|
tree
2016-01-24
Mark Abraham
F
i
x
d
uplicat
e
LaTeX eq
u
ation lab
e
l
commit
|
commitdiff
|
tree
2016-01-24
Berk He
s
s
F
i
x exa
c
t
conti
n
uatio
n
fr
o
m n
o
n-energy steps
commit
|
commitdiff
|
tree
2016-01-24
Berk Hess
Fix
e
nergy file
continuation wit
h
md
-
v
v
commit
|
commitdiff
|
tree
2016-01-24
Ma
r
k Abraham
Update references to HTML
a
nd online
documentati
o
n
commit
|
commitdiff
|
tree
2016-01-24
T
ee
m
u Murto
l
a
Document limitatio
n
s
on 32
-
bit Linux
commit
|
commitdiff
|
tree
2016-01-24
Berk
Hess
Fix
e
nergy av
e
ra
g
e w
i
t
h
continuation
commit
|
commitdiff
|
tree
2016-01-14
Mark Abraham
Permit cust
o
miz
e
d testing of grompp and m
d
run
commit
|
commitdiff
|
tree
2016-01-13
Mark Ab
r
aha
m
Allo
w
ed N
V
ML support to be toggled
commit
|
commitdiff
|
tree
2016-01-12
Tee
m
u Murtola
Mak
e
GMX_M
P
I always defin
e
d to
0/1
commit
|
commitdiff
|
tree
2016-01-12
Tee
m
u Murtola
Suppo
r
t passing tarball MD5 for w
e
bpa
g
e
buil
d
commit
|
commitdiff
|
tree
2016-01-12
Teemu Murtola
Remove vmdplugin from t
_
t
r
xframe
commit
|
commitdiff
|
tree
2016-01-11
Teemu Mur
t
ola
Conv
e
rt
m
ore co
n
fig
.
h
defines to 0/1
commit
|
commitdiff
|
tree
2016-01-11
Ma
r
k
Abra
h
am
Improved up
d
a
t
e_co
o
rds
commit
|
commitdiff
|
tree
2016-01-10
Tee
m
u
M
u
rtola
Suppo
r
t
arbit
r
ary subset traj
e
ctories
in poscal
c
.
*
commit
|
commitdiff
|
tree
2016-01-10
Tee
m
u Murtola
Make file names in fatal
error messages mor
e
robust
commit
|
commitdiff
|
tree
2016-01-10
Te
e
mu
M
u
rtola
Convert som
e
config
.
h macros
to use 0/1
commit
|
commitdiff
|
tree
2016-01-09
Szilá
r
d
Páll
split NBNXN CUDA kernel
s
int
o
four compilation uni
t
s
commit
|
commitdiff
|
tree
2016-01-08
B
erk
H
ess
Fix PME load balanc
i
ng skippin
g
a
se
t
up
commit
|
commitdiff
|
tree
2016-01-08
M
a
rk A
b
raham
Impr
o
ve tpr
h
eade
r
version h
a
ndling
commit
|
commitdiff
|
tree
2016-01-07
Mar
k
A
b
raham
D
o
cument how po
t
enti
a
l-
s
witch wor
k
s
commit
|
commitdiff
|
tree
2016-01-07
Ma
r
k Abraham
R
e
m
ove
S
D2 integrator
commit
|
commitdiff
|
tree
2016-01-07
D
a
vid van
der Spoel
Made no
r
mal mode
s
work
with shells and vsites
commit
|
commitdiff
|
tree
2016-01-07
Michael Shirts
Fixes two problems rel
a
ted
to restar
t
s
fo
r
vv
.
commit
|
commitdiff
|
tree
2016-01-05
Teemu
M
urtola
U
p
date packaging
b
uild
commit
|
commitdiff
|
tree
2016-01-05
Mark Abraham
Fix log
i
c
f
or DD mis
s
ing-inter
a
ctions
c
heck
commit
|
commitdiff
|
tree
2016-01-05
M
a
rk A
b
raham
U
s
e EXPE
C
T
_T
R
UE and E
X
PECT_FALSE in new SI
M
D tests
commit
|
commitdiff
|
tree
2016-01-04
E
r
i
k
Lindahl
Fix unnecessary SIMD warning
commit
|
commitdiff
|
tree
2016-01-04
M
ark Abraham
Cha
n
ge GM
X
_DOUBLE to b
e
always defi
n
ed
commit
|
commitdiff
|
tree
2016-01-01
S
zilard Pall
Fix
x
l
c+
C
UDA wor
k
around
in gmx
M
anageNvccConfig
commit
|
commitdiff
|
tree
2015-12-29
Teemu Murtola
R
educe i
n
putrec
.
h dependenci
e
s
commit
|
commitdiff
|
tree
2015-12-28
Mark Abraham
C
re
a
t
e
invertmatrix
.
h
commit
|
commitdiff
|
tree
2015-12-27
Eri
k
Linda
h
l
Extended SIMD
,
implementation
f
or
Intel MIC
commit
|
commitdiff
|
tree
2015-12-27
Teemu Murtola
Improve t
e
xt
w
ritin
g
in
h
elp out
p
u
t
commit
|
commitdiff
|
tree
2015-12-27
Rol
a
nd Schulz
Fix G++ 4
.
7
.
0
commit
|
commitdiff
|
tree
2015-12-27
Teemu Murtola
Source packaging with new
releng
commit
|
commitdiff
|
tree
2015-12-27
Tee
m
u
M
ur
t
o
l
a
F
urt
h
e
r
ve
c
.
h cleanup
commit
|
commitdiff
|
tree
2015-12-27
Er
i
k Lindahl
Avoi
d
usi
n
g alig
n
ed member variables i
n
SIMD tests
commit
|
commitdiff
|
tree
2015-12-26
S
zilard Pall
Improve docume
n
tation on OpenCL issue with NVIDIA
commit
|
commitdiff
|
tree
2015-12-26
T
e
emu Murtola
Clean
u
p ve
c
.
h
commit
|
commitdiff
|
tree
2015-12-24
Mark
Abraham
Moved responsi
b
ility for f_global
commit
|
commitdiff
|
tree
2015-12-24
Eri
k
Li
n
dahl
E
x
t
e
nded SIMD, impl for Arm
N
eon and 64
-
bit Ne
o
n
Asi
m
d
commit
|
commitdiff
|
tree
2015-12-24
Teemu
Mur
t
ola
A
dd func
t
i
onality to TextWriter
commit
|
commitdiff
|
tree
2015-12-20
Eri
k
Lindahl
Nex
t
-generation SIMD,
f
or
S
S
E2, SSE4
.
1 an
d
128-bit
AVX
commit
|
commitdiff
|
tree
2015-12-20
Teemu M
u
r
tola
Fix mos
t
warn
i
ngs with D
o
xy
g
en 1
.
8
.
10
commit
|
commitdiff
|
tree
2015-12-19
Eri
k
Lindahl
F
ix compil
e
r warn
i
ng in c
p
u
i
nfo for non-x86 architectures
commit
|
commitdiff
|
tree
2015-12-19
T
e
emu
Murtola
U
pdate
v
ersioning for ne
w
scheme
commit
|
commitdiff
|
tree
2015-12-16
Teemu M
u
rtol
a
Move
c
a
lc
g
rid
.
* t
o
fft/
commit
|
commitdiff
|
tree
2015-12-15
T
e
emu Murtola
Move gpu
_
utils e
t
c
.
out of gmx
l
ib
commit
|
commitdiff
|
tree
2015-12-13
Szilard Pall
OpenCL
c
od
e
clean
u
p
commit
|
commitdiff
|
tree
2015-12-12
Teemu Murtola
Create separ
a
te modu
l
e for tr
a
jectory
d
a
ta
commit
|
commitdiff
|
tree
2015-12-12
Ber
k
H
e
s
s
Re
m
oved
u
nused mdrun opt
i
o
n
-dn
commit
|
commitdiff
|
tree
next