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Third GROMACS 2021 beta release
2020-10-26
Roland Schulz
Make
install-guide M
P
I consis
t
e
n
t
commit
|
commitdiff
|
tree
2020-10-23
R
oland Sc
h
u
l
z
Fix w
a
rning wit
h
OneAPI compiler and
AVX512
commit
|
commitdiff
|
tree
2020-09-10
Roland Schulz
Fix Vis
u
al Stu
d
io buil
d
commit
|
commitdiff
|
tree
2020-09-10
Roland Schulz
Simpif
y
Checkp
o
intData
commit
|
commitdiff
|
tree
2020-07-06
R
o
land Schu
l
z
M
od
e
r
n
ize S
T
L u
s
age
commit
|
commitdiff
|
tree
2020-07-01
Rolan
d
Schulz
Simplif
y
It
e
rators
commit
|
commitdiff
|
tree
2020-06-26
Roland Sc
h
ulz
Change ArrayRef to
use a proper
itera
t
o
r
commit
|
commitdiff
|
tree
2020-06-26
R
o
land Schulz
M
K
L NULL
-
>nullptr and remove dead code
commit
|
commitdiff
|
tree
2020-06-24
Roland Schulz
Fix
O
penCL inst
a
ll
commit
|
commitdiff
|
tree
2020-06-24
Roland Schulz
Fix c
l
FFT build without GMX_
L
OA
D
_PLUGINS
commit
|
commitdiff
|
tree
2020-06-23
Rol
a
nd Schu
l
z
Don't pr
i
nt pygments erro
r
commit
|
commitdiff
|
tree
2020-05-11
R
o
lan
d
S
c
h
ulz
Fix Clan
g
C
u
da flags
commit
|
commitdiff
|
tree
2020-05-11
Roland Schulz
Fix Cl
a
ng CUDA
for Clan
g
>=9
commit
|
commitdiff
|
tree
2020-04-28
Roland S
c
hulz
A
dd clang WA
commit
|
commitdiff
|
tree
2020-04-28
Roland Schulz
Fix
MS
V
C 201
9
test
f
ailu
r
es
commit
|
commitdiff
|
tree
2020-04-25
Roland
S
chulz
Fix MSVC 2019 warni
n
gs
commit
|
commitdiff
|
tree
2020-01-08
Rol
a
nd Schul
z
Merge release-
2
0
1
9 into re
l
ease-2020
commit
|
commitdiff
|
tree
2020-01-07
Roland Schulz
Workaround f
o
r ICC 1
9
u5 and 20
i
ni
t
i
a
l
commit
|
commitdiff
|
tree
2020-01-07
Roland S
c
h
ulz
Add supp
o
rt for ICC NextGen with MKL
commit
|
commitdiff
|
tree
2019-03-28
Roland Schulz
F
i
x UB vec
t
or usage
commit
|
commitdiff
|
tree
2019-03-27
Roland
S
ch
u
lz
Fix UB ve
c
t
or u
s
age
commit
|
commitdiff
|
tree
2019-03-08
Roland Schulz
F
ix IC
C
warnings
commit
|
commitdiff
|
tree
2019-03-01
Roland Schulz
Improve
d
ocu
m
ent
a
tion
links
commit
|
commitdiff
|
tree
2019-02-19
Roland Schulz
Add GMX_O
C
L
_SHOW_DIAG
N
OSTICS env optio
n
commit
|
commitdiff
|
tree
2019-02-19
Rolan
d
S
c
hulz
I
m
prov
e
l
ibs
t
d++ handling
commit
|
commitdiff
|
tree
2019-02-11
R
o
land Schulz
Re
m
ove EmptyArra
y
Re
f
commit
|
commitdiff
|
tree
2019-02-08
Roland Schulz
F
i
x sign warning
commit
|
commitdiff
|
tree
2019-02-07
R
o
l
a
nd Schulz
Re
v
e
rt size
to be u
n
signed for ArrayRe
f
commit
|
commitdiff
|
tree
2019-02-07
Roland Sch
u
l
z
Ad
d
ssiz
e
and remove static_casts
commit
|
commitdiff
|
tree
2019-02-04
Roland Schul
z
Rename all source
f
iles from - to _ f
o
r
cons
i
stency
.
commit
|
commitdiff
|
tree
2019-02-04
Rola
n
d
Schulz
Fix c
m
ake policy war
n
ing
commit
|
commitdiff
|
tree
2019-02-04
Roland Schu
l
z
Replac
e
compat::mak
e
_uniq
u
e with std::
m
ake_unique
commit
|
commitdiff
|
tree
2019-02-02
Rola
n
d Schul
z
Fix Intel compil
e
r on Windows buil
d
commit
|
commitdiff
|
tree
2019-02-02
Roland Schulz
Renamed listed-fo
r
ces
t
o lis
t
e
d_forces
commit
|
commitdiff
|
tree
2019-02-02
R
oland Schulz
Re
m
ove
reliance
on
incons
i
stent cmake featur
e
testin
g
commit
|
commitdiff
|
tree
2019-02-02
Rol
a
nd S
c
h
ulz
Add reco
m
men
d
ation of how to compile
with MPI
commit
|
commitdiff
|
tree
2019-01-31
Rola
n
d Schulz
Fix clfft build
commit
|
commitdiff
|
tree
2019-01-30
Roland Schulz
C
h
ang
e
all C to C++ outside of TN
G
commit
|
commitdiff
|
tree
2019-01-29
R
o
l
a
nd Sc
h
u
l
z
Add cmake C++14
f
eatu
r
e
c
heck
commit
|
commitdiff
|
tree
2019-01-28
Ro
l
and S
c
hulz
Resolv
e
C++14 TODOs
commit
|
commitdiff
|
tree
2019-01-26
Roland S
c
hulz
Fi
x
c
l
an
g
warning
commit
|
commitdiff
|
tree
2019-01-26
Roland Schulz
Fi
x
misc clang warnings
commit
|
commitdiff
|
tree
2019-01-25
R
o
l
a
nd Schulz
Require C+
+
14
commit
|
commitdiff
|
tree
2019-01-25
Roland Schul
z
Work-around for IC
C
bug i
n
sim
d
-tests
commit
|
commitdiff
|
tree
2019-01-23
R
oland Schulz
M
erge r
e
l
e
ase-
2
019 i
n
to m
a
ster
commit
|
commitdiff
|
tree
2019-01-23
Rola
n
d Schulz
Merge release-2018 i
n
to release-
2
019
commit
|
commitdiff
|
tree
2019-01-23
Roland S
c
hulz
Rename gmx Var
i
ant to
A
ny
commit
|
commitdiff
|
tree
2019-01-23
Rol
a
nd Sch
u
lz
Turn Syst
e
mAto
m
Ite
r
ator into proper iterator
commit
|
commitdiff
|
tree
2019-01-15
R
ola
n
d Schulz
Requ
i
r
e
cma
k
e 3
.
9
.
6
commit
|
commitdiff
|
tree
2018-12-13
Roland Schulz
Remove u
n
u
s
ed Mdru
n
ComparisonF
i
xture
commit
|
commitdiff
|
tree
2018-11-16
Rola
n
d Schulz
Merge re
l
e
a
se-2019 into m
a
ster
commit
|
commitdiff
|
tree
2018-10-09
Roland Schulz
F
i
x
MSAN errors
commit
|
commitdiff
|
tree
2018-10-08
Roland Schulz
OCL: Ad
d
const to function argu
m
ents
commit
|
commitdiff
|
tree
2018-10-08
Roland Sch
u
lz
A
dd OCL
kernel target
commit
|
commitdiff
|
tree
2018-10-08
Roland Schu
l
z
F
i
x O
C
L compiler warnings
commit
|
commitdiff
|
tree
2018-10-08
Roland Schu
l
z
Remov
e
m
a
jority of OCL
c
o
mmand line constan
t
s
commit
|
commitdiff
|
tree
2018-10-05
Rolan
d
Schulz
F
ix mult
i
ple bugs
dete
c
ted on Window
s
commit
|
commitdiff
|
tree
2018-10-05
R
o
land S
c
h
ulz
OCL: Make varia
b
les co
n
st
commit
|
commitdiff
|
tree
2018-10-04
Ro
l
a
n
d
Schul
z
U
se
subgroup f
o
r
wa
r
p_any
a
nd CJ4
p
refet
c
h
commit
|
commitdiff
|
tree
2018-10-02
Roland Schulz
Use subgroup sh
u
f
fle for reduction
commit
|
commitdiff
|
tree
2018-10-02
Rola
n
d Schulz
N
a
rrow scope
o
f
ICC co
m
p
iler work
-
around
commit
|
commitdiff
|
tree
2018-09-27
Roland Schulz
Recog
n
ize Intel GPU as compatible
commit
|
commitdiff
|
tree
2018-09-21
R
oland
S
c
h
u
l
z
F
i
x cl
a
ng-tidy
w
arnings f
o
r c
l
ang 7
commit
|
commitdiff
|
tree
2018-09-18
Roland S
c
hulz
Fix bitmask printing
commit
|
commitdiff
|
tree
2018-09-15
Roland Schulz
Replace
s
lav
e
wit
h
ag
e
nt
commit
|
commitdiff
|
tree
2018-09-14
Roland Schul
z
Warn for type mi
s
match f
o
r
gmx printf like
f
unctio
n
s 3/3
commit
|
commitdiff
|
tree
2018-09-13
Roland Schulz
Remove sparc64_
h
pc_ace non
b
onded kernels
commit
|
commitdiff
|
tree
2018-09-13
Rolan
d
S
c
hulz
Remove useles
s
comm
e
nts
commit
|
commitdiff
|
tree
2018-09-12
Roland Schulz
Warn for ty
p
e
m
ismatch for gmx prin
t
f like functions 2
/
3
commit
|
commitdiff
|
tree
2018-09-12
Rol
a
n
d
S
chul
z
Add SSE2 + double
c
onf
i
g
commit
|
commitdiff
|
tree
2018-09-12
Roland Schulz
Remove cpluscpl
u
s ifdefs
commit
|
commitdiff
|
tree
2018-09-12
Roland Schulz
Fix clang-tidy wa
r
nings
f
or OCL
commit
|
commitdiff
|
tree
2018-09-11
Ro
l
and Schulz
Fix SSE4
.
1 after c
h
ange to C++
commit
|
commitdiff
|
tree
2018-09-11
R
o
land Schulz
Compile
n
onbonded kernels as C++
commit
|
commitdiff
|
tree
2018-09-10
Rolan
d
Schulz
Replace rounding using in
t
(x+0
.
5) wit
h
roundToIn
t
commit
|
commitdiff
|
tree
2018-09-10
Ro
l
and Schulz
Add roun
d
ToInt
commit
|
commitdiff
|
tree
2018-09-07
Roland
Schulz
clang-
t
idy: override
commit
|
commitdiff
|
tree
2018-09-07
Roland Schulz
Sim
p
l
i
fy Alloc
a
tor
commit
|
commitdiff
|
tree
2018-09-06
Roland Schu
l
z
Hos
t
Alloc
a
t
o
r: Remove unne
c
essar
y
template
commit
|
commitdiff
|
tree
2018-09-06
Rolan
d
Schulz
Remove pin/unpin fro
m
HostAllocator
commit
|
commitdiff
|
tree
2018-09-06
Roland Schul
z
Chang
e
CanBePinned to PinnedIfSup
p
orted
commit
|
commitdiff
|
tree
2018-09-05
R
o
l
a
n
d Schulz
Remov
e
meta
info
r
m
a
tion from host
a
ll
o
c
ator p
o
l
i
cy
commit
|
commitdiff
|
tree
2018-09-03
Roland
Sc
h
ulz
Reduce du
p
licatio
n
in
gpu_u
t
ils
commit
|
commitdiff
|
tree
2018-09-02
Roland S
c
hulz
Turn
DlbState into
s
cope
d
enum
commit
|
commitdiff
|
tree
2018-08-29
Roland Schulz
D
ocum
e
n
t c
l
ang-tidy
l
ibstdc++ in
c
ompatibilit
y
commit
|
commitdiff
|
tree
2018-08-29
R
oland Schulz
Use more
con
s
t in hard
w
ar
e
topol
o
g
y
commit
|
commitdiff
|
tree
2018-08-29
Roland Schulz
Fix
c
lang-tid
y
build with libstdc++ >= 7
commit
|
commitdiff
|
tree
2018-08-28
Rola
n
d Schulz
A
d
d
hard limit for
l
i
ne length
commit
|
commitdiff
|
tree
2018-08-27
R
oland Schulz
Enable more
c
l
an
g
-tidy checks for new code
commit
|
commitdiff
|
tree
2018-08-20
Rol
a
nd Sc
h
ulz
Remove macros
in utili
t
y/tests/arrayref
commit
|
commitdiff
|
tree
2018-08-19
Roland
S
c
h
ulz
F
ix simd-test
commit
|
commitdiff
|
tree
2018-08-18
R
o
land Schulz
read
a
bility-implicit-bool-conversion 2/2
commit
|
commitdiff
|
tree
2018-08-18
Roland Schulz
rea
d
a
b
i
l
i
ty-im
p
l
icit-bool-co
n
ve
r
sion 1/
2
commit
|
commitdiff
|
tree
2018-08-18
Ro
l
and
S
ch
u
lz
clang-tidy moderni
z
e
commit
|
commitdiff
|
tree
2018-08-18
R
o
l
a
nd Schulz
clang-tidy:
g
oogle tests appli
c
a
b
l
e
commit
|
commitdiff
|
tree
2018-08-18
Roland Schulz
Enable
clang ti
d
y/warnings for tests
commit
|
commitdiff
|
tree
2018-08-14
Rolan
d
Schulz
Fix in
t
/boo
l
bugs
commit
|
commitdiff
|
tree
2018-08-14
R
o
l
and S
c
h
ulz
Remove BasicVector
.
as
_
vec
commit
|
commitdiff
|
tree
2018-08-13
Roland
Sc
h
ulz
R
e
move code duplica
t
io
n
in trajana/mo
d
ules/trajectory
commit
|
commitdiff
|
tree
2018-08-13
Roland Schulz
Re
m
ove cp
p
c
heck
commit
|
commitdiff
|
tree
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