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Obey OpenMP thread count limit with tMPI
2015-07-04
Berk He
s
s
Obey OpenMP thread co
u
nt limit w
i
th tMP
I
commit
|
commitdiff
|
tree
2015-07-04
Berk Hes
s
Fix two P
M
E DLB trigger is
s
ues
commit
|
commitdiff
|
tree
2015-07-03
Mark Abraham
Fi
x
T
h
readMPI G
P
U a
s
s
u
mpti
o
ns
commit
|
commitdiff
|
tree
2015-07-03
B
erk Hess
Correct grompp pull warning message
commit
|
commitdiff
|
tree
2015-07-02
Szilard Pall
Fix OpenCL compilation er
r
ors
.
commit
|
commitdiff
|
tree
2015-07-02
Teemu Murtola
Remove
s
tatus message
s
about Sp
h
i
nx detectio
n
commit
|
commitdiff
|
tree
2015-06-30
Mark Abraha
m
Docu
m
ent how to
a
dd and use
N
VML support
commit
|
commitdiff
|
tree
2015-06-30
Mark Abrah
a
m
A
v
oid GP
U
d
a
t
a
race also with OpenCL
commit
|
commitdiff
|
tree
2015-06-30
Berk
H
es
s
enabled
1
PP + 1 PME
n
o
d
e
commit
|
commitdiff
|
tree
2015-06-30
Berk Hess
Add checks for in
e
fficient resource usage
commit
|
commitdiff
|
tree
2015-06-30
Mark Abraham
Add suppor
t
for flu
s
hing
W
DDM queue
commit
|
commitdiff
|
tree
2015-06-29
Mark A
b
raham
Merge "Merge b
r
anch re
l
ea
s
e
-5-
0
"
commit
|
commitdiff
|
tree
2015-06-29
Erik
L
i
ndahl
Fix OS X
o
penCL bui
l
ds
commit
|
commitdiff
|
tree
2015-06-29
Er
i
k Lindahl
R
e
place functions deprecated
i
n
O
penCL 1
.
2
commit
|
commitdiff
|
tree
2015-06-29
Te
e
mu Murtola
Only acce
p
t exa
c
t matches for select
i
on keywords
commit
|
commitdiff
|
tree
2015-06-29
anca
Implement OpenCL support
commit
|
commitdiff
|
tree
2015-06-29
Mar
k
Abraham
Add MSA
N
build ty
p
e
commit
|
commitdiff
|
tree
2015-06-29
Erik L
i
ndahl
Fix bug removing multip
l
e di
h
e
drals in main rtp entries
commit
|
commitdiff
|
tree
2015-06-29
Teemu Murtol
a
Make so
m
e unit
t
est
s
skip fil
e
system
acces
s
commit
|
commitdiff
|
tree
2015-06-29
Erik Lindahl
Rem
o
ved gmx pro
t
o
n
a
te tool
commit
|
commitdiff
|
tree
2015-06-29
Berk Hess
Im
p
rove DLB+PME tuning wit
h
GP
U
s
commit
|
commitdiff
|
tree
2015-06-28
Erik Lindahl
F
i
x double preci
s
ion refer
e
nce SIMD
a
nd gc
c
bug
commit
|
commitdiff
|
tree
2015-06-28
E
r
ik
L
indahl
Fix one
e
rror and com
p
iler warnings with
C
u
da & clang-3
.
6
commit
|
commitdiff
|
tree
2015-06-28
Peter K
a
sson
Append _pullx_ and
_pullf
to pull files
when
-
d
effnm
.
.
.
commit
|
commitdiff
|
tree
2015-06-28
Roland
Schulz
R
e
move
unused cmake files
commit
|
commitdiff
|
tree
2015-06-28
Ro
l
and
S
chulz
Don'
t
us
e
chec
k
_library f
o
r libm
commit
|
commitdiff
|
tree
2015-06-27
Berk Hess
Improved t
h
e
intra
-
GPU load balanci
n
g
commit
|
commitdiff
|
tree
2015-06-27
Szil
a
rd Pal
l
Fix CUDA architecture dependent issues
commit
|
commitdiff
|
tree
2015-06-27
Eri
k
L
in
d
ahl
Fix IBM VSX
SIMD compiles wit
h
xlc
commit
|
commitdiff
|
tree
2015-06-27
Berk Hess
R
educe the us
e
of nbnx
n
_consts
.
h
commit
|
commitdiff
|
tree
2015-06-27
B
e
rk Hess
Correc
t
ed nstcalclr/nstf
e
p/nst_repl_ex
c
h
e
c
ks
commit
|
commitdiff
|
tree
2015-06-27
Erik Lindahl
Me
r
ge "Merge r
e
lease-5-0 into mast
e
r"
commit
|
commitdiff
|
tree
2015-06-27
Teem
u
Murtola
D
o
cument tool c
h
ang
e
s
in 5
.
1
commit
|
commitdiff
|
tree
2015-06-26
Erik Lin
d
ahl
Fix compil
e
issues on K co
m
puter
commit
|
commitdiff
|
tree
2015-06-26
Berk Hess
Fixed Verlet b
u
ffer issu
e
with 2
-
wide SIMD
commit
|
commitdiff
|
tree
2015-06-26
Eri
k
Lindahl
Fix buffer size issu
e
s
in string databa
s
e
commit
|
commitdiff
|
tree
2015-06-26
Mark Abraham
Fix
m
drun -confout somet
i
mes affecting final
.
edr
f
r
ame
commit
|
commitdiff
|
tree
2015-06-25
Berk Hess
Intermolec
u
lar bonde
d
interacti
o
n support added
commit
|
commitdiff
|
tree
2015-06-25
S
zi
l
ard Pall
Add miss
i
n
g
ma
c
ro undef in C
U
DA
NB
k
ernel
commit
|
commitdiff
|
tree
2015-06-25
Roland S
c
hulz
Fix Wundef
w
arning
s
commit
|
commitdiff
|
tree
2015-06-25
T
e
e
mu
M
urtol
a
M
ove documenta
t
ion on tool chan
g
es from
wiki
commit
|
commitdiff
|
tree
2015-06-25
Mark Abraham
M
e
rge "Merg
e
releas
e
-5-0
into ma
s
t
e
r
"
commit
|
commitdiff
|
tree
2015-06-25
Berk He
s
s
Reenabled
SIMD ke
r
nels w
i
thout cut-offs
commit
|
commitdiff
|
tree
2015-06-24
E
rik Lindahl
Avoi
d
accessing hack
b
loc
k
s for x
2
top
commit
|
commitdiff
|
tree
2015-06-24
M
agnus Lundborg
Update header when append
i
n
g to TNG file
.
commit
|
commitdiff
|
tree
2015-06-24
Berk Hess
GPU Ewald
t
able
k
e
rne
l
now u
s
es CPU spa
c
ing
commit
|
commitdiff
|
tree
2015-06-24
Berk Hess
Avoi
d
GPU selec
t
i
o
n with GPU e
m
ulation
commit
|
commitdiff
|
tree
2015-06-24
Ber
k
Hess
Min
o
r reform
a
t
t
ing of SIMD misma
t
ch
m
essage
commit
|
commitdiff
|
tree
2015-06-24
Berk Hess
A
d
d su
g
ar to print empty l
i
ne in printBin
a
ryInformation
commit
|
commitdiff
|
tree
2015-06-23
Erik Lindahl
Updated physical constants from NIST 20
1
0 CODATA
commit
|
commitdiff
|
tree
2015-06-23
E
r
ik Lindah
l
Removed buggy -smo
o
th hack in hbond modul
e
commit
|
commitdiff
|
tree
2015-06-22
Berk Hess
Update
laun
c
h
c
onfi
g
uration f
o
r physica
l
nodes
commit
|
commitdiff
|
tree
2015-06-22
Roland
S
c
h
u
lz
Fix G
M
X_ALIGNMENT
for MSVC
201
2
and 2013
commit
|
commitdiff
|
tree
2015-06-22
Berk
Hess
Avoi
d
fp
excepti
o
ns
i
n pa
i
r search debu
g
commit
|
commitdiff
|
tree
2015-06-22
Eri
k
L
indahl
F
ix c
o
mpil
e
r wa
r
n
i
ngs in cmake
te
s
t
s
commit
|
commitdiff
|
tree
2015-06-22
Erik
L
indahl
Use M
P
I
_THREAD_
F
UNNE
L
ED when availa
b
le
commit
|
commitdiff
|
tree
2015-06-22
Roland
S
chulz
Fix cmake 3
.
1 warni
n
gs with MSVC
commit
|
commitdiff
|
tree
2015-06-22
Er
i
k Lindahl
F
i
x
s
egfault in rando
m
acc
e
s
s
X
TC searching
commit
|
commitdiff
|
tree
2015-06-22
Erik Lindahl
F
i
x argument order error f
o
r g_r
m
sdist
commit
|
commitdiff
|
tree
2015-06-22
Erik Lind
a
hl
Fix
gro errors with PDB insertion codes
commit
|
commitdiff
|
tree
2015-06-22
Berk Hess
Replace
d
h
ardware thr
e
ads by logical core
s
in ou
t
p
ut
commit
|
commitdiff
|
tree
2015-06-21
Szilard Pall
fix CPU core
o
ve
r
subscri
p
tion de
t
ection
commit
|
commitdiff
|
tree
2015-06-20
Erik Lindahl
Updated doc
s
for g_gyrate
commit
|
commitdiff
|
tree
2015-06-20
Erik Lindahl
Fix pot
e
nt
i
a
l buffer overflow in pd
b
2gmx
commit
|
commitdiff
|
tree
2015-06-20
Erik Lindahl
Disall
o
w infinite epsilo
n
with P
M
E o
r
GB
.
commit
|
commitdiff
|
tree
2015-06-20
Eri
k
Lindahl
Remove
G
M
X
_MA
X
_MPI_
T
HRE
A
DS
commit
|
commitdiff
|
tree
2015-06-20
Eri
k
Lin
d
ahl
Fix reproducibility bug in ff
t
5
d
commit
|
commitdiff
|
tree
2015-06-20
E
r
ik Lin
d
ahl
H
an
d
le mul
t
idir/multisim with
sin
g
l
e
argume
n
t
correctly
commit
|
commitdiff
|
tree
2015-06-18
Berk Hess
R
educed the co
s
t o
f
the pull co
m
munica
t
ion
commit
|
commitdiff
|
tree
2015-06-18
Mark
A
braham
Fix typo in GMX_BUILD_OWN_FFTW message
commit
|
commitdiff
|
tree
2015-06-17
T
ee
m
u M
u
rtol
a
Mi
n
or clean
up for
refdata
.
*
commit
|
commitdiff
|
tree
2015-06-17
Teemu Murtola
Improve logic for aut
o
matic
s
el
e
ction names
commit
|
commitdiff
|
tree
2015-06-17
Berk H
e
ss
R
e
fa
c
tore
d
pull data str
u
ctures
commit
|
commitdiff
|
tree
2015-06-16
Mark A
b
raham
Stop people installing into the build t
r
ee
commit
|
commitdiff
|
tree
2015-06-16
Erik
L
indahl
F
i
x
CUDA v
e
rsion
i
n
fo in NVML appli
c
ation clock warning
commit
|
commitdiff
|
tree
2015-06-16
Erik Linda
h
l
Add membr
a
ne e
m
bedding docs
commit
|
commitdiff
|
tree
2015-06-16
B
erk
H
ess
Ad
d
ed
mi
s
sing DD cy
c
le counting
commit
|
commitdiff
|
tree
2015-06-16
E
rik Lindahl
Upda
t
e
d
FFTW recommendations in
inst
a
ll-guide
.
commit
|
commitdiff
|
tree
2015-06-16
M
a
rk Abraham
Move code for managi
n
g
m
drun -cpi and -append
commit
|
commitdiff
|
tree
2015-06-16
Berk Hess
Automated the -gpu_id
option
commit
|
commitdiff
|
tree
2015-06-16
Erik Li
n
da
h
l
Fix segfa
u
lt wit
h
timer r
e
set
a
nd -n
b
cpu
commit
|
commitdiff
|
tree
2015-06-16
Erik Lindahl
Avoi
d
warning
about aff
i
nit
y
on Blue Gene
,
re
d
u
c
e warnings
commit
|
commitdiff
|
tree
2015-06-16
Mark Abraham
Fix pairs_nb not
r
ecognized as pa
r
t o
f
m
o
l
e
c
u
letype
commit
|
commitdiff
|
tree
2015-06-16
Mark Abraham
Add uni
t
te
s
ts for ArrayRef
commit
|
commitdiff
|
tree
2015-06-16
Rolan
d
Schulz
F
i
x
warning in un
c
rustify
commit
|
commitdiff
|
tree
2015-06-15
Erik Lin
d
ahl
F
i
x OS X FFTW build failures introd
u
ced 86a772
commit
|
commitdiff
|
tree
2015-06-15
Erik Lindahl
Fixed SI
M
D
detection and
flags co
m
m
on for IBM a
r
chs
commit
|
commitdiff
|
tree
2015-06-13
B
erk He
s
s
Hardware reporting
now covers all nodes
commit
|
commitdiff
|
tree
2015-06-12
Teemu Murto
l
a
Update help output
commit
|
commitdiff
|
tree
2015-06-12
T
e
e
mu
M
urtola
Initial d
o
cs for J
e
nk
i
ns int
e
gration
commit
|
commitdiff
|
tree
2015-06-12
Teemu Murtola
Initial bui
l
d system
d
o
cumentation i
n
dev guide
commit
|
commitdiff
|
tree
2015-06-12
Teemu Murt
o
la
Improve Jenkins docs buil
d
commit
|
commitdiff
|
tree
2015-06-11
Mark Abr
a
h
am
M
e
r
ge "Merge bra
n
ch release-4-6 into release
-
5-0" into
.
.
.
commit
|
commitdiff
|
tree
2015-06-11
M
a
r
k
Abraham
Han
d
le
tim
i
ng
b
etter
i
n Jenkins
commit
|
commitdiff
|
tree
2015-06-11
Teemu Mu
r
t
ola
Scrip
t
f
or Jenkins docum
e
nt
a
ti
o
n build
commit
|
commitdiff
|
tree
2015-06-11
Mark Ab
r
aham
C
l
ean
u
p vsite interact
i
on clean-up code
commit
|
commitdiff
|
tree
2015-06-09
Mark Abraha
m
D
ocument limitations of trjconv
-dump
commit
|
commitdiff
|
tree
2015-06-09
Teemu
Murtol
a
M
i
sc
.
improvements to docs buil
d
system
commit
|
commitdiff
|
tree
2015-06-09
Teemu Murtola
Impr
o
ve user guide text fo
r
command line int
e
r
f
ace
commit
|
commitdiff
|
tree
2015-06-07
Erik Lindah
l
Fix out-of-range integer l
i
te
r
als for threefry
commit
|
commitdiff
|
tree
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