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Refactored set_pbc_dd
2015-11-04
Szilard Pall
Tw
e
ak NVML-relate
d
messa
g
es
commit
|
commitdiff
|
tree
2015-11-02
Szila
r
d
Pal
l
F
i
x
signal type
commit
|
commitdiff
|
tree
2015-11-01
Szilard Pall
Fix bug i
n
cycle subco
u
nter man
a
ge
m
ent
commit
|
commitdiff
|
tree
2015-10-24
Szilard Pall
Avoid using
i
n
compatib
l
e NVML version
commit
|
commitdiff
|
tree
2015-10-22
Sz
i
lar
d
Pall
Quiet F
i
ndNVML
commit
|
commitdiff
|
tree
2015-10-15
S
zila
r
d Pall
Fi
x
reset e
r
r
o
r
m
essage
commit
|
commitdiff
|
tree
2015-09-27
Szi
l
ard P
a
l
l
T
w
ea
k
t
he CUDA
GPU
shared mem/L
1
co
n
fig
commit
|
commitdiff
|
tree
2015-09-17
S
zila
r
d
Pa
l
l
Fix bro
k
e
n
O
pe
n
CL de
t
ection
commit
|
commitdiff
|
tree
2015-09-16
Szilard Pal
l
Fix OpenCL build
commit
|
commitdiff
|
tree
2015-08-13
Szilard Pall
add clFlush to kick
o
f OpenCL
w
ork
commit
|
commitdiff
|
tree
2015-07-02
Szilard Pall
Fix OpenCL co
m
pilat
i
o
n
errors
.
commit
|
commitdiff
|
tree
2015-06-29
Sz
i
l
ar
d
Pall
F
i
x CUDA
inter-stream sync
h
roni
z
a
t
ion issue
commit
|
commitdiff
|
tree
2015-06-27
S
z
ilard
Pall
Fix CUDA
a
rchitecture
depe
n
dent issues
commit
|
commitdiff
|
tree
2015-06-25
Szilard Pa
l
l
A
d
d
m
issing macro undef in CUDA NB kernel
commit
|
commitdiff
|
tree
2015-06-21
Szilard Pa
l
l
fix CPU core
o
versubscription
d
et
e
ction
commit
|
commitdiff
|
tree
2015-06-17
Sz
i
lard Pall
f
i
x mi
n
or CUDA NB kerne
l
p
e
r
formance
regression
commit
|
commitdiff
|
tree
2015-06-08
S
zilar
d
P
all
a
d
d
la
s
t two
GROMACS
pap
e
r citations
commit
|
commitdiff
|
tree
2015-06-06
Szilard Pall
Opti
m
ize
a
tomic ac
c
u
m
ulat
i
on i
n
CUDA NB kernel
commit
|
commitdiff
|
tree
2015-05-15
Szilard Pall
A
s
sert the size of
n
on
-
bonded GPU work units
commit
|
commitdiff
|
tree
2015-05-14
Szilard Pall
M
erge release-4-6 into release-5-0
commit
|
commitdiff
|
tree
2015-05-13
Szilard
P
a
ll
Fix au
t
o-download
e
d reg
r
essio
n
t
e
st execution
commit
|
commitdiff
|
tree
2015-01-16
Szilard Pal
l
Impro
v
e
and clarify mdru
n
behavio
r
wit
h
nst
e
ps<0
commit
|
commitdiff
|
tree
2014-12-10
Sz
i
lard Pall
Fix nstep command
l
ine
o
v
e
r
ride
p
rint
commit
|
commitdiff
|
tree
2014-09-30
Szilar
d
Pall
F
i
x incorrect LJ cu
t
-off wit
h
GPU + PME tuning
commit
|
commitdiff
|
tree
2014-03-01
Sz
i
l
a
rd Pall
Added CUDA L
J
-PME nb
n
xn k
e
rn
e
ls
commit
|
commitdiff
|
tree
2014-02-28
Szilar
d
Pall
Impr
o
ved CUDA
n
on-bonded kernel performance
commit
|
commitdiff
|
tree
2014-02-27
S
zilard Pall
CUD
A
k
e
r
nels f
o
r switch
e
d LJ
commit
|
commitdiff
|
tree
2014-02-21
Szilard Pall
portability aspect
s
in inst
a
ll guide + minor
t
weak
s
commit
|
commitdiff
|
tree
2013-12-02
Szila
r
d
Pall
rem
o
ve
l
e
gacy CUDA no
n
-bonded kernels
commit
|
commitdiff
|
tree
2013-11-13
Szilard
P
all
C
lari
f
ied GPU selectio
n
output
and
md
r
un help
commit
|
commitdiff
|
tree
2013-11-06
S
zilard Pall
enable G
P
U
s
h
a
r
ing among tMPI ranks
commit
|
commitdiff
|
tree
2013-10-15
Sz
i
lard Pall
make use of CUD
A
s
tream priorities
commit
|
commitdiff
|
tree
2013-10-14
Szilard
Pa
l
l
use CUD
A
t
exture
o
bjects when supported
commit
|
commitdiff
|
tree
2013-09-29
Szi
l
a
rd Pal
l
a
llo
w
compilation
t
o
opt
i
m
iz
e
for C
U
DA com
p
ute
cap
.
.
.
commit
|
commitdiff
|
tree
2013-06-27
Szilard Pall
Ada
p
ted
c
lang-AMD-F
M
A worka
r
ou
n
d for both C and C++
commit
|
commitdiff
|
tree
2013-06-25
Szilard Pall
added CUD
A
compiler fl
a
g
s to version hea
d
e
r
commit
|
commitdiff
|
tree
2013-05-30
Szil
a
r
d
P
al
l
fix thread-safety is
s
ue in af
f
ini
t
y layout detecti
o
n
commit
|
commitdiff
|
tree
2013-05-30
Szilard Pall
a
dd workarou
n
d for
c
lang on A
M
D with
F
MA
commit
|
commitdiff
|
tree
2013-05-30
Szilard Pall
fix
t
h
read
offset + s
t
ride chec
k
commit
|
commitdiff
|
tree
2013-05-27
S
zilard Pall
minor funct
i
on argum
e
nt c
l
eanup
commit
|
commitdiff
|
tree
2013-04-17
Szi
l
ard Pa
l
l
CU
D
A PM
E
kernels with an
a
lytical Ewald correction
commit
|
commitdiff
|
tree
2013-01-24
Szilar
d
Pall
add
e
d
back cu
d
a
.
h
include
s
to
fix missing CUDA_VERSION
commit
|
commitdiff
|
tree
2013-01-18
Szi
l
a
r
d Pall
r
e
m
o
ve unnecessary cmake me
s
s
a
g
e
s
commit
|
commitdiff
|
tree
2013-01-17
Szilar
d
Pall
d
o
n't use polling with new driver
commit
|
commitdiff
|
tree
2013-01-11
S
z
ila
r
d Pall
t
i
me the GPU force clearing async l
a
unch o
v
e
r
hea
d
commit
|
commitdiff
|
tree
2013-01-11
Szilard Pall
c
onsole and log output impr
o
vements
commit
|
commitdiff
|
tree
2013-01-02
Szilard Pall
improv
e
d reporting of failed
affinity setting
commit
|
commitdiff
|
tree
2012-12-20
Szila
r
d Pa
l
l
fix incorrect gmx_fatal argument order
commit
|
commitdiff
|
tree
2012-12-18
S
z
ilard Pall
issue error
i
f GPU ID is p
r
o
vided
with GPU acc
.
off
commit
|
commitdiff
|
tree
2012-12-05
Szil
a
rd Pall
don't warn during confi
g
u
rin
g
if no
GPU
s
were fo
u
n
d
commit
|
commitdiff
|
tree
2012-12-05
Szilard Pall
first ste
p
toward moving OpenMM support to co
n
trib
commit
|
commitdiff
|
tree
2012-12-05
Sz
i
lard Pall
don't
auto-
s
et nvcc host compiler w
i
th
c
m
a
ke >2
.
8
.
9
commit
|
commitdiff
|
tree
2012-11-30
Szilard Pall
f
o
r
c
e C++ linking of the g
p
u_
u
tils
commit
|
commitdiff
|
tree
2012-11-29
Sz
i
la
r
d Pall
ma
d
e errors dur
i
ng GPU
d
etect
i
on n
o
n-fatal
commit
|
commitdiff
|
tree
2012-11-29
Szilard P
a
ll
fix
cmak
e
re-runni
n
g failure
int
r
oduced by
e
f1127
f
commit
|
commitdiff
|
tree
2012-11-29
Szilard Pal
l
automation for set
t
ing GMX_GPU &
cmake GPU detecti
o
n
commit
|
commitdiff
|
tree
2012-11-29
S
zilard
Pall
don
'
t print nonbo
n
ded kernel info
w
ith GMX_
N
O_NONBONDED
commit
|
commitdiff
|
tree
2012-11-28
Szil
a
rd Pa
l
l
enable GPU emulat
i
on w
i
th
o
ut
GP
U
s
upport
commit
|
commitdiff
|
tree
2012-11-28
Szilard Pall
u
se tMPI AP
I
for thr
e
ad aff
i
nity settin
g
commit
|
commitdiff
|
tree
2012-11-23
Szilard Pall
removed
g
roup non-boneded c
a
ll
with
v
e
r
let schem
e
commit
|
commitdiff
|
tree
2012-11-22
Szil
a
rd Pall
unset MPI
d
etecti
o
n
l
e
ftover cache variables
commit
|
commitdiff
|
tree
2012-11-19
Szila
r
d
Pal
l
always mark
a
s advanced leftover FindCUDA variables
commit
|
commitdiff
|
tree
2012-11-09
Szilard Pa
l
l
only use CPU_COUNT i
f
i
t
's available
commit
|
commitdiff
|
tree
2012-11-09
Sz
i
lard
P
all
also preferent
i
ate
.
lib wi
t
h GMX_PREFER_STAT
I
C_LIBS
commit
|
commitdiff
|
tree
2012-11-07
Szilard Pall
auto-set nvcc ho
s
t compi
l
er with FindMPI detection
commit
|
commitdiff
|
tree
2012-11-07
Szilard Pall
detect externally set CPU affinity
commit
|
commitdiff
|
tree
2012-11-02
Szilard Pall
don't execut
e
any mp
i
_info/mpiname in th
e
path
commit
|
commitdiff
|
tree
2012-10-31
Szil
a
rd
Pa
l
l
fix
internal/exter
n
al OpenMP thread affinity
c
lash
commit
|
commitdiff
|
tree
2012-10-22
Szi
l
ard Pal
l
fix CUDA n
o
n-bonde
d
kernel pointer ass
i
gnment
commit
|
commitdiff
|
tree
2012-10-02
Szila
r
d
Pall
add
e
d Verlet
sche
m
e and NxN n
o
n-bon
d
ed functionality
commit
|
commitdiff
|
tree
2012-09-03
Szila
r
d
Pall
Merge branch 'rel
e
ase-4-5-patches
'
into r
e
l
e
ase-4-6
commit
|
commitdiff
|
tree
2012-06-27
S
zi
l
ard Pall
f
i
xes typ
o
gmx_omp introduced b
y
697bcdc
commit
|
commitdiff
|
tree
2012-06-25
Szilard Pall
intr
o
duce
g
m
x_
o
mp wrapper for t
h
e Ope
n
MP AP
I
commit
|
commitdiff
|
tree
2012-05-22
Szi
l
a
r
d
Pall
a
d
ded explicit
s
qr
t
f
to the float vers
i
on of norm
commit
|
commitdiff
|
tree
2012-05-02
Sz
i
lard Pall
remo
v
ed -finline-functions fr
o
m the
r
elease gcc flags
commit
|
commitdiff
|
tree
2012-04-26
Szila
r
d Pall
Correct
e
d fo
u
rierspacing
d
escription
commit
|
commitdiff
|
tree
2012-04-19
Szilard Pall
compi
l
er
f
lag fixes
commit
|
commitdiff
|
tree
2012-04-18
Sz
i
lard Pall
added
m
issing #ifdef around #inc
l
ude "th
r
ead_m
p
i
.
h
"
commit
|
commitdiff
|
tree
2012-04-15
Szilard Pall
enab
l
e command line op
t
ion chekin
g
i
n
mdru
n
commit
|
commitdiff
|
tree
2012-03-28
Szilard
P
all
Merge bran
c
h 'r
e
lease-4
-
5-patches' int
o
release-4-6
commit
|
commitdiff
|
tree
2012-03-14
Szilard Pall
fi
x
ed appending
O
penMP compi
l
er option to
f
lag
list
commit
|
commitdiff
|
tree
2012-02-29
Szilard Pall
Merge
b
r
anch 'release-4-
5
-pat
c
h
e
s
'
i
n
to release
-
4
-
6
commit
|
commitdiff
|
tree
2012-02-09
S
zilard Pall
r
ename
d
GMX_THREADS to GMX_THREAD_MPI
commit
|
commitdiff
|
tree
2012-02-02
Szilar
d
Pall
f
i
xed confusing non
b
on
d
ed kern
e
l pointer
initialization
commit
|
commitdiff
|
tree
2012-01-17
Sz
i
lard
Pall
Fixe
d
timing meas
u
reme
n
ts
.
commit
|
commitdiff
|
tree
2011-04-08
S
z
i
lard Pall
fixed g_t
u
ne
_
p
me
to pass co
r
rec
t
ly boolean argume
n
ts
.
.
.
commit
|
commitdiff
|
tree
2011-02-23
Szilar
d
Pall
add
e
d cm
a
ke
w
a
r
ning when th
e
cache generated on
another
.
.
.
commit
|
commitdiff
|
tree
2011-02-11
S
zilard Pall
fixed buggy detection of h
o
stname and time of build
.
.
.
commit
|
commitdiff
|
tree
2010-11-08
Szil
a
r
d
Pall
Merge br
a
nch
'
rele
a
se-4-5-patches' of
git
.
gromacs
.
org
.
.
.
commit
|
commitdiff
|
tree
2010-11-05
Szilard P
a
l
l
Merge
branch 'release-4-5-p
a
t
c
hes' of gi
t
.
gromacs
.
org
.
.
.
commit
|
commitdiff
|
tree
2010-11-03
Sz
i
lard Pall
n
o
w it's poss
i
b
le to r
u
n binaries in the buil
d
tr
e
e
.
.
.
commit
|
commitdiff
|
tree
2010-10-29
Szilard P
a
ll
Merge branch 'release-4
-
5
-
patc
h
es' of git
.
groma
c
s
.
org
.
.
.
commit
|
commitdiff
|
tree
2010-10-29
S
zilard Pa
l
l
enabled GMX_PREFER_STATIC_LIBS CMake op
t
ion fo
r
CYGWIN
commit
|
commitdiff
|
tree
2010-10-29
Sz
i
l
a
rd Pall
fix
e
d th
e
defau
l
t
f
or OpenMM p
l
ugi
n
dir location (b
u
g
.
.
.
commit
|
commitdiff
|
tree
2010-10-29
Szilard Pall
fixed
ma
k
e install-mdru
n
issue (
b
u
g #605)
commit
|
commitdiff
|
tree
2010-10-29
Sz
i
l
ard Pall
(re)
a
dd
e
d "-dev"
suf
f
i
x
fo
r
t
he CMake h
a
rdcod
e
d version
.
.
.
commit
|
commitdiff
|
tree
2010-10-29
Szilard Pa
l
l
added CMake option GMX
_
PREF
E
R_STATIC_LIBS (also fixe
s
.
.
.
commit
|
commitdiff
|
tree
2010-10-06
Sz
i
lard Pall
fixed syn
t
ax error from commit bd5b2724
commit
|
commitdiff
|
tree
2010-10-05
S
z
ilard Pal
l
impr
o
ved option compa
t
ibility chec
k
ing with OpenMM
commit
|
commitdiff
|
tree
2010-10-05
Szil
a
r
d Pall
improved
opt
i
on compa
t
ibility checkin
g
with OpenMM
commit
|
commitdiff
|
tree
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