repo.or.cz
/
gromacs.git
/
search
commit
grep
author
committer
pickaxe
?
search:
re
summary
|
log
|
graphiclog1
|
graphiclog2
|
commit
|
commitdiff
|
tree
|
refs
|
edit
|
fork
first
·
prev
·
next
Merge branch release-2016
2017-10-16
Mark Abraham
Merge branch rel
e
ase-2016
commit
|
commitdiff
|
tree
2017-10-15
Berk Hes
s
Impro
v
e
vsite par
a
l
lel c
h
ecking
commit
|
commitdiff
|
tree
2017-10-13
Aleksei Iupi
n
ov
Relax PME spline com
p
utation tolerance
i
n
doubl
e
p
recision
.
.
.
commit
|
commitdiff
|
tree
2017-10-13
M
a
r
k Abraham
Update t
e
sts for C++11 comp
i
ler and standard libr
a
r
y
commit
|
commitdiff
|
tree
2017-10-13
R
o
land Schulz
Specialize Arr
a
y
R
ef for SimdRea
l
commit
|
commitdiff
|
tree
2017-10-11
Mark Abraham
I
n
troduc
e
d
hea
d
e
r for communication t
o
/from PME ranks
commit
|
commitdiff
|
tree
2017-10-11
Ale
k
sei Iupinov
Fix cla
n
g warnings for PME CU
D
A kernels
commit
|
commitdiff
|
tree
2017-10-11
Aleksei Iupinov
Relax PME solving test complex grid
tolerance
commit
|
commitdiff
|
tree
2017-10-11
M
ark Abraham
Cleane
d
up ewald
c
o
eff for PME-
o
n
ly ranks
commit
|
commitdiff
|
tree
2017-10-11
Aleksei Iupinov
PME
s
o
l
vi
n
g - CUDA kernel + unit tests
commit
|
commitdiff
|
tree
2017-10-11
P
a
ul Baue
r
Change
t
o modules for b
u
ild of web docu
m
entatio
n
commit
|
commitdiff
|
tree
2017-10-11
Al
e
kse
i
I
upinov
PME force
gathering -
CUDA kerne
l
+ unit tests
commit
|
commitdiff
|
tree
2017-10-11
Aleksei
I
upi
n
o
v
PME spline+spread
C
U
DA kernel and unit t
e
sts
commit
|
commitdiff
|
tree
2017-10-11
Mark Abr
a
h
a
m
Use clang-
5
in Jenkin
s
commit
|
commitdiff
|
tree
2017-10-11
Berk He
s
s
Disable
A
RM Neon native
r
sqrt iteration
commit
|
commitdiff
|
tree
2017-10-09
Al
e
k
sei Iupinov
PME GPU/C
U
DA data
fr
a
mework
.
commit
|
commitdiff
|
tree
2017-10-07
Mark Abra
h
am
Tell cppcheck that
.
cpp and
.
cu
files are c++
commit
|
commitdiff
|
tree
2017-10-07
Ro
l
a
n
d Schulz
R
e
factor load+Simd
L
oad
*
ProxyInter
n
al to reduce
d
uplication
commit
|
commitdiff
|
tree
2017-10-06
Berk
H
ess
Add SIMD intrin
s
ics version of
simple up
d
a
t
e
commit
|
commitdiff
|
tree
2017-10-06
Berk
H
e
s
s
Improve PaddedR
V
ecV
e
c
tor
r
esizing
commit
|
commitdiff
|
tree
2017-10-06
Al
e
k
sei Iupino
v
Add timing a
c
cumulation c
a
pability into GpuRegionTime
r
commit
|
commitdiff
|
tree
2017-10-05
Berk Hess
M
a
ke SI
M
D ambiguous
test work with fl
o
a
t/d
o
uble
o
nly
commit
|
commitdiff
|
tree
2017-10-05
Szilárd
P
áll
Fix pai
r
list array assertion
commit
|
commitdiff
|
tree
2017-10-05
S
z
i
lárd
Páll
Avoid -
W
missi
n
g
-prototypes warnings in
clang CUDA builds
commit
|
commitdiff
|
tree
2017-10-05
Roland Schulz
Fix that exp(load(x)) is ambiguous
commit
|
commitdiff
|
tree
2017-10-04
M
a
r
k Abraha
m
Enable gr
o
up-scheme SIMD w
i
th GMX_S
I
MD=AVX2_128
commit
|
commitdiff
|
tree
2017-10-04
Alek
s
ei
I
up
i
nov
Add GpuRegionTimer class
commit
|
commitdiff
|
tree
2017-10-03
Mark Abraham
Introduce and use A
l
ign
e
dAlloc
a
tionPolic
y
commit
|
commitdiff
|
tree
2017-10-02
B
e
rk Hess
Remove h
y
brid gp
u
+cpu nonbonded m
o
de
commit
|
commitdiff
|
tree
2017-09-26
Aleksei Iupinov
Move
C
U
D
A
te
x
ture setup co
d
e from NB CUDA module to
.
.
.
commit
|
commitdiff
|
tree
2017-09-17
Mark A
b
ra
h
a
m
Merge branch
release-2016
commit
|
commitdiff
|
tree
2017-09-15
Ber
k
Hess
Remove n
b
-parame
t
ers f
r
om t_
f
orcerec
commit
|
commitdiff
|
tree
2017-09-15
Ma
r
k Abraham
Exp
r
ess intent of matrix release b
u
i
l
d t
y
pes
e
x
p
licitly
commit
|
commitdiff
|
tree
2017-09-15
Mark Abraham
Bumped patch
ve
r
s
i
on for next release
commit
|
commitdiff
|
tree
2017-09-15
M
ark
Abrah
a
m
Version 2016
.
4
commit
|
commitdiff
|
tree
2017-09-14
Aleksei Iupi
n
o
v
Fi
x
non-SI
M
D build failing
commit
|
commitdiff
|
tree
2017-09-14
Szil
á
rd P
á
ll
CUDA 9/V
o
lta
s
upport
f
or the pruning k
e
rnel
commit
|
commitdiff
|
tree
2017-09-14
Mark Abraham
F
o
rm taskassi
g
nment
modu
l
e
commit
|
commitdiff
|
tree
2017-09-14
Mark Abraham
Fix com
p
at module definition
commit
|
commitdiff
|
tree
2017-09-12
Erik Lindahl
I
m
prove accuracy of SI
M
D
exp for small args
commit
|
commitdiff
|
tree
2017-09-12
Mark
Abraham
Merg
e
b
ra
n
ch
release-201
6
commit
|
commitdiff
|
tree
2017-09-12
B
er
k
H
ess
D
o not p
a
s
s
s
tate to
i
nit_replica_ex
c
hang
e
commit
|
commitdiff
|
tree
2017-09-11
Szilárd
P
áll
NVIDIA Volta
perfo
r
m
a
n
c
e
tweaks
commit
|
commitdiff
|
tree
2017-09-11
Berk H
e
ss
Fix P
B
C bugs in
the
s
wap code
commit
|
commitdiff
|
tree
2017-09-07
Ma
r
k
A
braham
I
n
t
r
odu
c
e type-safe GPU emulation variables
commit
|
commitdiff
|
tree
2017-09-07
Roland Schulz
Add
i
sIntegralC
o
nstant typ
e
t
r
ait
commit
|
commitdiff
|
tree
2017-09-07
Mark A
b
raham
Ena
b
le
g
roup-
s
cheme SIMD k
e
rnels
on recent AVX
e
xt
e
nsio
n
s
commit
|
commitdiff
|
tree
2017-09-06
Roland S
c
hulz
P
ME-gather: Use templated functor instead of prepr
o
c
e
ssor
commit
|
commitdiff
|
tree
2017-09-05
Christoph Junghans
Supported quiet trajectory-h
a
ndling I/O
commit
|
commitdiff
|
tree
2017-09-05
M
ark
A
b
r
aham
Fix
e
s for Sol
a
ris
commit
|
commitdiff
|
tree
2017-09-05
Mark A
b
raham
Fix
use of G
P
U inf
o
rmation for thre
a
d-MPI
s
et
u
p
commit
|
commitdiff
|
tree
2017-09-04
Berk He
s
s
Fix two nb
n
xn search indexing
b
u
gs
commit
|
commitdiff
|
tree
2017-09-04
Ro
l
and Schulz
Fix accuracy fo
r
cvtDo
u
ble2Float/cprod
commit
|
commitdiff
|
tree
2017-09-04
Be
r
k Hess
Consolidate arc
h
i
t
ectu
r
e boolea
n
s
commit
|
commitdiff
|
tree
2017-09-03
Mark Abraham
Fix
c
ompi
l
er fl
a
gs for
u
sing M
K
L
commit
|
commitdiff
|
tree
2017-09-03
Mar
k
A
b
raham
Merge branch release-5-1 int
o
r
e
l
ease-2016
commit
|
commitdiff
|
tree
2017-08-25
Mark Abrah
a
m
Fix flat-bottomed po
s
itio
n
rest
r
aints with m
u
ltiple
.
.
.
commit
|
commitdiff
|
tree
2017-08-22
Mark Abraham
Run GPU detection even for
mdrun
-
nb cpu
commit
|
commitdiff
|
tree
2017-08-22
Mark Abr
a
h
am
Fi
x
ed thread-MPI with non-default -n
p
me
commit
|
commitdiff
|
tree
2017-08-22
M
a
rk Abraham
F
i
x miss
i
ng declarat
i
on of GMX_UNUSED_VA
L
UE
commit
|
commitdiff
|
tree
2017-08-22
Al
e
ksei I
u
pinov
S
epara
t
e PME spread a
n
d
g
ather wallcycle counters
commit
|
commitdiff
|
tree
2017-08-22
Berk Hess
Enable
d
ynamic
p
air list pr
u
ni
n
g
commit
|
commitdiff
|
tree
2017-08-22
Mark Abrah
a
m
Merge branch
r
elease-2016
commit
|
commitdiff
|
tree
2017-08-21
Teemu Mur
t
ola
Simple unio
n
-find structure
commit
|
commitdiff
|
tree
2017-08-21
Ma
r
k Abraham
Mo
v
ed increase_nstl
i
st() to
nbnxn_t
u
nin
g
.
h
commit
|
commitdiff
|
tree
2017-08-21
Mark Ab
r
aham
Fix compilation i
s
sues with AR
M
SIMD
commit
|
commitdiff
|
tree
2017-08-21
Szil
á
rd Pál
l
A
d
d
O
penCL pr
u
nin
g
kernels
a
nd launch/t
i
ming
l
ogic
commit
|
commitdiff
|
tree
2017-08-18
S
z
ilárd Páll
I
m
pr
o
ve
awkward handlin
g
o
f GMX
_
CUDA_TARGET* help
commit
|
commitdiff
|
tree
2017-08-18
Vedran Mileti
ć
Impro
v
e t
h
e "files not present" error message
commit
|
commitdiff
|
tree
2017-08-18
Szilárd Páll
Add
C
UDA pruning
kernels and
l
a
unch/timing logic
commit
|
commitdiff
|
tree
2017-08-18
Berk
He
s
s
Add CPU
r
ef
e
renc
e
an
d
S
I
MD pruning kernels
commit
|
commitdiff
|
tree
2017-08-17
Mark Abraham
Replace
c
o
nsis
t
ency checking
with
a
s
s
e
rtion
commit
|
commitdiff
|
tree
2017-08-16
Berk Hess
Add dyna
m
ic pair-list p
r
uning framework
commit
|
commitdiff
|
tree
2017-08-16
B
erk Hess
Cle
a
n u
p
n
bnxn
cluster pair
a
ddition code
commit
|
commitdiff
|
tree
2017-08-16
Mark
A
braham
P
ar
s
e us
e
r
-
s
upplie
d
GPU task assignment only when needed
commit
|
commitdiff
|
tree
2017-08-15
David van der Spoel
Worked around missing OpenMP implementation in ori
r
es
.
commit
|
commitdiff
|
tree
2017-08-15
Mark Abra
h
am
Merge
b
r
a
n
c
h release-5-1 into relea
s
e-2016
commit
|
commitdiff
|
tree
2017-08-15
Jiri Krau
s
CUDA 9/V
o
lta
s
u
pport
f
or
the
nonbonded modu
l
e
commit
|
commitdiff
|
tree
2017-08-15
Mark Abraham
Fix value
o
f Ewald shift
commit
|
commitdiff
|
tree
2017-08-07
Mar
k
Abraham
Fix include depende
n
cy for get
e
nv
commit
|
commitdiff
|
tree
2017-08-06
Mark
A
b
r
a
ham
Simplify r
e
sourc
e
-division effic
i
ency che
c
k
commit
|
commitdiff
|
tree
2017-08-06
M
ark Abr
a
ham
Decoup
l
e ta
s
k assignment from task ex
e
c
ut
i
on
commit
|
commitdiff
|
tree
2017-08-06
Mark Abr
a
h
am
Removed
unused
host-side all
o
c
a
tion code
commit
|
commitdiff
|
tree
2017-08-04
Mark Abr
a
ham
St
o
p using hwinfo
_
g fo
r
reporting c
o
d
e
commit
|
commitdiff
|
tree
2017-08-03
Mark
Abraham
Removed u
n
used includ
e
statements
commit
|
commitdiff
|
tree
2017-08-03
Berk Hess
Add chec
k
f
o
r
nr of orientation restraints
commit
|
commitdiff
|
tree
2017-08-03
Berk Hes
s
Fix bugs wi
t
h
or
i
ent
a
tion
re
s
traints
commit
|
commitdiff
|
tree
2017-08-03
Carsten Kutzner
A
d
ded m
i
ssing
.
mdp
file
documentation
for the enfo
r
ce
d
.
.
.
commit
|
commitdiff
|
tree
2017-08-02
B
erk Hess
Clea
n
up matri
x
inv
e
rsion
commit
|
commitdiff
|
tree
2017-08-02
Be
r
k
He
s
s
F
i
x orienta
t
io
n
restr
a
int reference
commit
|
commitdiff
|
tree
2017-08-02
David van der S
p
o
e
l
Work
e
d around mis
s
ing OpenMP impl
e
mentation in
o
rires
.
commit
|
commitdiff
|
tree
2017-08-01
Mar
k
Ab
r
ah
a
m
Introduced Mdrunner high
-
l
evel class
commit
|
commitdiff
|
tree
2017-07-28
David va
n
der S
p
o
el
A
d
ded un
i
t-test for orienta
t
ion restraint
s
output
.
commit
|
commitdiff
|
tree
2017-07-27
Mark Abraham
Enhance cmake and releng handling of GMX_USE_RDTS
C
P
commit
|
commitdiff
|
tree
2017-07-27
Sz
i
lárd P
á
ll
Inf
o
rm users about the end o
f
run DLB
s
tate
commit
|
commitdiff
|
tree
2017-07-19
Da
v
id van
der Spoel
Removed unnecessary
s
tatic declara
t
ions for command
.
.
.
commit
|
commitdiff
|
tree
2017-07-14
Mark Abraham
Im
p
lemented gro
m
pp -po for options-style
m
d
p
han
d
ling
commit
|
commitdiff
|
tree
2017-07-14
Mark
Abr
a
h
a
m
Clean u
p
c
m
ake build hos
t
detection
commit
|
commitdiff
|
tree
2017-07-13
Mark Abraham
Cle
a
n up g
m
x_mdrun()
commit
|
commitdiff
|
tree
2017-07-13
Mark Abraham
Cleaned up mdrunne
r
_st
a
r
t
_
thre
a
ds
commit
|
commitdiff
|
tree
next