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Improve mdrun performance user guide
2020-01-08
R
o
lan
d
S
chu
l
z
M
erge release-2019 into
release-2020
commit
|
commitdiff
|
tree
2020-01-07
Ro
l
and Sc
h
ulz
Wor
k
around for
I
CC 19u5 and 20initial
commit
|
commitdiff
|
tree
2020-01-07
Roland
Schu
l
z
Add suppo
r
t fo
r
ICC
NextGen with MKL
commit
|
commitdiff
|
tree
2019-03-28
R
o
la
n
d Schulz
Fix
U
B vec
t
or usage
commit
|
commitdiff
|
tree
2019-03-27
Rol
a
nd Schulz
Fi
x
UB vec
t
or usage
commit
|
commitdiff
|
tree
2019-03-08
Roland Schulz
F
i
x ICC warnin
g
s
commit
|
commitdiff
|
tree
2019-03-01
Roland
S
chulz
Improve documentation li
n
ks
commit
|
commitdiff
|
tree
2019-02-19
R
o
l
and Sc
h
ulz
Add GMX_OCL_SHOW_DIAGNOSTICS env option
commit
|
commitdiff
|
tree
2019-02-19
Roland Schul
z
Improve l
i
bs
t
d
++ handlin
g
commit
|
commitdiff
|
tree
2019-02-11
Rola
n
d Sch
u
l
z
Remov
e
Emp
t
yA
r
rayR
e
f
commit
|
commitdiff
|
tree
2019-02-08
Roland Schulz
Fix sig
n
warning
commit
|
commitdiff
|
tree
2019-02-07
Roland Schu
l
z
Revert size to be unsigned for ArrayRe
f
commit
|
commitdiff
|
tree
2019-02-07
Rol
a
nd Sc
h
ulz
A
dd s
s
ize and
r
emove static_casts
commit
|
commitdiff
|
tree
2019-02-04
Roland Schulz
Rename all source fil
e
s from - to _
f
or co
n
sistency
.
commit
|
commitdiff
|
tree
2019-02-04
Ro
l
and Schulz
Fix cm
a
ke pol
i
cy warning
commit
|
commitdiff
|
tree
2019-02-04
Roland Schulz
R
e
p
l
ace compat::
m
ake_unique with std::make
_
unique
commit
|
commitdiff
|
tree
2019-02-02
R
o
land Schulz
Fix Intel compiler on Wind
o
ws
b
ui
l
d
commit
|
commitdiff
|
tree
2019-02-02
Rol
a
nd Schulz
Renamed listed-fo
r
ces
to listed_
f
orces
commit
|
commitdiff
|
tree
2019-02-02
Roland Schulz
Remove
r
eliance on in
c
ons
i
stent
c
make fea
t
ure testing
commit
|
commitdiff
|
tree
2019-02-02
Roland Schulz
Add reco
m
mendat
i
on of how
t
o compil
e
with MPI
commit
|
commitdiff
|
tree
2019-01-31
Roland Sc
h
ulz
Fix clfft bu
i
l
d
commit
|
commitdiff
|
tree
2019-01-30
Roland
S
chulz
Change all
C
to C++
o
utside of
T
N
G
commit
|
commitdiff
|
tree
2019-01-29
Rolan
d
Sch
u
lz
Add
cmake C+
+
1
4 featu
r
e check
commit
|
commitdiff
|
tree
2019-01-28
Roland Sc
h
u
lz
Resolve C++14
T
ODOs
commit
|
commitdiff
|
tree
2019-01-26
Rol
a
nd Schulz
Fix clang warnin
g
commit
|
commitdiff
|
tree
2019-01-26
Roland
Schul
z
Fix mis
c
clang
w
ar
n
ings
commit
|
commitdiff
|
tree
2019-01-25
Rola
n
d Schulz
Require C++
1
4
commit
|
commitdiff
|
tree
2019-01-25
Roland Schu
l
z
Wo
r
k-around for ICC bug in
s
i
md-tes
t
s
commit
|
commitdiff
|
tree
2019-01-23
R
o
land
S
chulz
Merge rel
e
as
e
-2019 into master
commit
|
commitdiff
|
tree
2019-01-23
Roland S
c
hulz
Merge
r
e
lease-2018 into release-2019
commit
|
commitdiff
|
tree
2019-01-23
Roland Schulz
Rename gmx
V
ariant to Any
commit
|
commitdiff
|
tree
2019-01-23
Roland Schulz
Turn SystemA
t
omIterator into
p
r
oper iterator
commit
|
commitdiff
|
tree
2019-01-15
Rola
n
d
S
chulz
Require c
m
ake
3
.
9
.
6
commit
|
commitdiff
|
tree
2018-12-13
Roland Schulz
Remove u
n
used Mdr
u
nCompar
i
sonFixtur
e
commit
|
commitdiff
|
tree
2018-11-16
R
o
lan
d
Schulz
Mer
g
e
release-2
0
1
9
into master
commit
|
commitdiff
|
tree
2018-10-09
Roland Schulz
Fix MSAN errors
commit
|
commitdiff
|
tree
2018-10-08
R
o
l
and Schu
l
z
OCL: Add
co
n
st to functio
n
a
r
gument
s
commit
|
commitdiff
|
tree
2018-10-08
Rol
a
nd Schulz
A
d
d O
C
L kerne
l
target
commit
|
commitdiff
|
tree
2018-10-08
Rolan
d
Sc
h
ulz
Fix OCL compiler warning
s
commit
|
commitdiff
|
tree
2018-10-08
R
o
l
and Schulz
Remove m
a
jority of OC
L
comm
a
nd lin
e
constants
commit
|
commitdiff
|
tree
2018-10-05
Roland
Schulz
F
i
x multiple bugs detected on Windows
commit
|
commitdiff
|
tree
2018-10-05
Roland Sch
u
lz
OCL:
M
ake
v
ariables const
commit
|
commitdiff
|
tree
2018-10-04
Roland
S
chulz
U
se subgr
o
up for warp_a
n
y an
d
CJ4
p
r
e
fe
t
ch
commit
|
commitdiff
|
tree
2018-10-02
R
oland Schulz
Use s
u
bgroup shuffle for reducti
o
n
commit
|
commitdiff
|
tree
2018-10-02
Roland Sch
u
lz
Narr
o
w s
c
ope
o
f ICC compiler work-aroun
d
commit
|
commitdiff
|
tree
2018-09-27
Roland
S
chu
l
z
Rec
o
gnize Intel GPU as compat
i
bl
e
commit
|
commitdiff
|
tree
2018-09-21
Rol
a
nd Sch
u
lz
Fix c
l
ang-tidy war
n
ings
f
or clang 7
commit
|
commitdiff
|
tree
2018-09-18
R
o
l
a
nd Schulz
Fix
b
i
tmask printing
commit
|
commitdiff
|
tree
2018-09-15
Roland
S
c
h
u
l
z
Re
p
lace slave
with agent
commit
|
commitdiff
|
tree
2018-09-14
Roland
Sc
h
ulz
Warn f
o
r type misma
t
ch for gmx printf like func
t
ions 3/3
commit
|
commitdiff
|
tree
2018-09-13
R
oland S
c
hul
z
R
e
m
ove
sparc64_hpc_ace nonbonded kernels
commit
|
commitdiff
|
tree
2018-09-13
Roland
S
chulz
Remove useless co
m
ments
commit
|
commitdiff
|
tree
2018-09-12
Roland Schul
z
W
arn f
o
r ty
p
e mismatch
f
or gmx
p
rintf lik
e
functions 2/3
commit
|
commitdiff
|
tree
2018-09-12
Roland Schulz
Add
S
SE2 + double confi
g
commit
|
commitdiff
|
tree
2018-09-12
Roland Schulz
Remove cpluscplus ifdefs
commit
|
commitdiff
|
tree
2018-09-12
R
o
land
S
c
h
u
lz
F
i
x clang-tidy w
a
rnings
f
or
O
CL
commit
|
commitdiff
|
tree
2018-09-11
Roland Schulz
Fix SS
E
4
.
1 after ch
a
nge to C++
commit
|
commitdiff
|
tree
2018-09-11
Roland S
c
hulz
Com
p
i
le
no
n
bonded kernels
a
s
C++
commit
|
commitdiff
|
tree
2018-09-10
Rolan
d
Schul
z
Replace
r
ounding using int(x+0
.
5) wit
h
roundToI
n
t
commit
|
commitdiff
|
tree
2018-09-10
Rol
a
nd Schulz
Add roundToInt
commit
|
commitdiff
|
tree
2018-09-07
Roland
Schulz
c
l
ang
-
tidy: over
r
ide
commit
|
commitdiff
|
tree
2018-09-07
Roland Schulz
S
i
mp
l
ify Allocator
commit
|
commitdiff
|
tree
2018-09-06
Roland
Sch
u
lz
HostAllocator: Remove
unnecessary te
m
p
l
at
e
commit
|
commitdiff
|
tree
2018-09-06
Roland Schulz
Remove pin
/
unp
i
n
f
rom HostAllocator
commit
|
commitdiff
|
tree
2018-09-06
Rolan
d
Schulz
Chang
e
CanB
e
Pinned to P
i
nnedIfSupport
e
d
commit
|
commitdiff
|
tree
2018-09-05
R
ol
a
nd Schulz
Rem
o
ve meta information from host allocator policy
commit
|
commitdiff
|
tree
2018-09-03
Rola
n
d Sc
h
ulz
Red
u
ce dup
l
ication in gpu_utils
commit
|
commitdiff
|
tree
2018-09-02
Roland Schulz
Turn DlbSt
a
te
i
n
t
o
s
co
p
ed enum
commit
|
commitdiff
|
tree
2018-08-29
Roland
S
chulz
Docum
e
nt
c
l
a
ng-tidy li
b
stdc++ i
n
compati
b
il
i
ty
commit
|
commitdiff
|
tree
2018-08-29
Roland Schulz
Use m
o
re co
n
st in hardwaretopology
commit
|
commitdiff
|
tree
2018-08-29
Rol
a
nd Schulz
Fix clang-
t
idy
b
uil
d
wi
t
h libstdc++ >=
7
commit
|
commitdiff
|
tree
2018-08-28
Roland Schulz
Add ha
r
d limit for l
i
ne len
g
th
commit
|
commitdiff
|
tree
2018-08-27
Roland Sch
u
lz
E
n
able more clang-tidy che
c
ks for new
c
ode
commit
|
commitdiff
|
tree
2018-08-20
Roland
Schulz
Remove
m
acros
in utility/tests/arrayref
commit
|
commitdiff
|
tree
2018-08-19
Rola
n
d Schul
z
F
i
x simd-
t
es
t
commit
|
commitdiff
|
tree
2018-08-18
Roland Schulz
readability-implicit-bool-c
o
n
version
2
/2
commit
|
commitdiff
|
tree
2018-08-18
Rol
a
nd
S
chul
z
readability-impl
i
c
it-bool-conversi
o
n
1
/2
commit
|
commitdiff
|
tree
2018-08-18
Ro
l
a
n
d
Schulz
clan
g
-
t
i
d
y moderni
z
e
commit
|
commitdiff
|
tree
2018-08-18
Rolan
d
S
c
h
ulz
clang-tidy: goog
l
e tests applic
a
ble
commit
|
commitdiff
|
tree
2018-08-18
Roland Schulz
Enable cla
n
g ti
d
y/warnings for tests
commit
|
commitdiff
|
tree
2018-08-14
Roland Schulz
Fix int/bool
bugs
commit
|
commitdiff
|
tree
2018-08-14
Roland
S
chulz
Remove BasicV
e
ctor
.
as_vec
commit
|
commitdiff
|
tree
2018-08-13
Roland Schul
z
Remove code dupl
i
c
ation
in
t
rajana/modules/traject
o
ry
commit
|
commitdiff
|
tree
2018-08-13
Roland Schulz
Remo
v
e cppch
e
ck
commit
|
commitdiff
|
tree
2018-08-13
Ro
l
and S
c
hulz
F
ix
MSD
commit
|
commitdiff
|
tree
2018-08-12
Roland Sc
h
ul
z
3/
3
of ol
d
-style
c
asting
commit
|
commitdiff
|
tree
2018-08-12
Roland Sc
h
ulz
Ad
d
_real user de
f
ined literal
commit
|
commitdiff
|
tree
2018-08-11
Roland
Schulz
Enable clan
g
-tidy f
o
r
h
e
aders
commit
|
commitdiff
|
tree
2018-08-10
Roland Schulz
Avoid using global variables in programs
commit
|
commitdiff
|
tree
2018-08-08
Roland Sch
u
lz
2/3 of ol
d
-style
c
asting
commit
|
commitdiff
|
tree
2018-08-08
Roland
S
c
h
ulz
F
i
x
part of
old-style
c
ast
i
ng
commit
|
commitdiff
|
tree
2018-08-08
Roland
Schulz
Remove gmx cus
t
om
fixed int (e
.
g
.
gmx
_
int
6
4_t) types
commit
|
commitdiff
|
tree
2018-08-07
Roland Schulz
Fix clang-tidy MPI warni
n
gs
commit
|
commitdiff
|
tree
2018-08-06
Roland Schulz
Change g
m
x_bool f
r
o
m
i
nt to boo
l
commit
|
commitdiff
|
tree
2018-08-06
Roland Sch
u
lz
D
i
s
able
FPE
f
or
G
CC 7
.
* with opt
i
m
i
zations
commit
|
commitdiff
|
tree
2018-08-04
R
olan
d
Schulz
clang-tidy: mo
d
ernize make
-
unique/shared
commit
|
commitdiff
|
tree
2018-07-30
Rolan
d
Schulz
Disable FPEs at end of runner
commit
|
commitdiff
|
tree
2018-07-16
Rol
a
nd S
c
hu
l
z
F
i
x Windows+I
n
te
l
commit
|
commitdiff
|
tree
2018-07-16
Roland
Schulz
Warn for type mis
m
atc
h
for gmx
printf like func
t
i
on
s
1/3
commit
|
commitdiff
|
tree
2018-07-16
Roland Schulz
Enable debug FP
e
x
ceptio
n
s
wi
t
hout TPI, not with TPI
commit
|
commitdiff
|
tree
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