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Update instructions in containers.rst
2020-12-04
Mark Abraham
Fix m
d
run-only bui
l
d
commit
|
commitdiff
|
tree
2020-11-10
Mark Abra
h
am
Add move op
e
r
a
ti
o
n
s to
GpuHaloExchange
commit
|
commitdiff
|
tree
2020-11-05
Mark Abraham
Stop sho
w
ing wrong README
on GitHub
front
p
age
commit
|
commitdiff
|
tree
2020-11-05
Mark Abraham
Im
p
rove issues with CUDA inte
r
a
c
ting w
i
th std flags
commit
|
commitdiff
|
tree
2020-11-04
M
a
rk Abr
a
h
a
m
F
i
x use of conf
i
g
.
h in
halo exchange tests
commit
|
commitdiff
|
tree
2020-11-04
Mark Abraham
Remo
v
e
l
og
g
i
n
g from
hard
w
are detection
commit
|
commitdiff
|
tree
2020-10-23
Mark A
b
raham
Merge
b
r
anc
h
release-2021
commit
|
commitdiff
|
tree
2020-10-22
Mark Abr
a
ham
Compile host
c
ode w
i
th c++14 where needed
commit
|
commitdiff
|
tree
2020-10-22
Mark Abraham
Suppr
e
ss
warnings from c
l
ang w
i
th nvcc more widely
commit
|
commitdiff
|
tree
2020-10-21
Ma
r
k Abraham
Fix C++ language flag propagation to
nvc
c
commit
|
commitdiff
|
tree
2020-10-16
M
ar
k
A
b
raham
Fixes for clang 11
commit
|
commitdiff
|
tree
2020-10-14
M
a
rk Abra
h
am
Fix c
o
mpila
t
i
o
n with MSVC
commit
|
commitdiff
|
tree
2020-10-14
Mark Abraha
m
Fix st
r
ing interpolation er
r
o
r
commit
|
commitdiff
|
tree
2020-10-14
Mark
A
bra
h
am
Fix bonde
d
tests
commit
|
commitdiff
|
tree
2020-10-07
Mark Abraham
Update
to oneAPI
b
eta09
commit
|
commitdiff
|
tree
2020-10-02
Mark Abraha
m
Cleaned up
C
UDA c
o
mpi
l
ation
commit
|
commitdiff
|
tree
2020-10-02
M
a
rk
A
braham
Update Goo
g
l
e
Tes
t
to v
1
.
8
.
1
commit
|
commitdiff
|
tree
2020-09-30
Ma
r
k
Abraham
Fix warni
n
g
s
issued by c
l
ang with nvcc
commit
|
commitdiff
|
tree
2020-09-28
Mark Abraham
Fi
x
ch
e
ck for Bit
S
canRev
e
rs
e
6
4
commit
|
commitdiff
|
tree
2020-09-25
Ma
r
k Abraham
Ensure the mod
u
la
r
s
i
m
u
lator runs
only when it should
commit
|
commitdiff
|
tree
2020-09-23
Mark
A
braham
Report name
of mis
s
i
n
g
OpenCL kernels
commit
|
commitdiff
|
tree
2020-09-23
Mar
k
Abr
a
h
am
Permit com
p
arison of onl
y
first fra
m
es
commit
|
commitdiff
|
tree
2020-09-22
Ma
r
k Abrah
a
m
Spli
t
mdrun-test
commit
|
commitdiff
|
tree
2020-09-21
Mark
Abraham
Wrong logic was used
commit
|
commitdiff
|
tree
2020-09-16
Mark Ab
r
aham
Activat
e
A
M
D Ope
n
C
L
bui
l
d in relea
s
e matrix
commit
|
commitdiff
|
tree
2020-09-12
Mark Abraham
Fix GP
U
device info broadcast with MPI
commit
|
commitdiff
|
tree
2020-08-26
M
ark Abraham
Permit buil
d
wi
t
h CUDA 11
.
0
commit
|
commitdiff
|
tree
2020-08-17
Mark Abraham
Al
l
ow simpler
u
se of scr
i
pted container builds
commit
|
commitdiff
|
tree
2020-08-17
Mark
A
braha
m
Resto
r
e use of CUDA 11
.
0
in
CI
commit
|
commitdiff
|
tree
2020-08-17
Mark Abraha
m
Build fewer unnecessary SIMD k
e
rnels i
n
CI
commit
|
commitdiff
|
tree
2020-08-17
Mark Abraham
Suppo
r
t one
A
PI
i
n gitlab CI
commit
|
commitdiff
|
tree
2020-08-17
Mark
Abraham
Stopp
e
d using images in
b
i
ophysic
s
D
ocker rep
o
sito
r
y
commit
|
commitdiff
|
tree
2020-08-17
M
a
rk Abra
h
a
m
Avoid b
u
ilds wit
h
Rel
W
i
t
h
De
b
I
n
f
o
commit
|
commitdiff
|
tree
2020-08-17
Mark Abraham
Fix isHo
s
tMemoryPinned for changes in CUDA 1
1
.
0
commit
|
commitdiff
|
tree
2020-08-12
Mark Abraham
Revert to CUDA 10
image f
o
r CI
commit
|
commitdiff
|
tree
2020-08-08
Mark Abraham
F
ix typo
i
n docs
commit
|
commitdiff
|
tree
2020-08-07
Mark A
b
raham
F
i
x relea
s
e build
warning
commit
|
commitdiff
|
tree
2020-08-06
Mark Abraham
Keep all the infra and the us
e
r
h
appy
commit
|
commitdiff
|
tree
2020-08-06
Mark Abraham
Upda
t
e
m
inimum
test
e
d CUD
A
to 1
1
.
0
commit
|
commitdiff
|
tree
2020-07-31
M
ark Abraham
Mo
v
e code t
o
prep
a
re for m
u
l
t
i
s
i
m class
commit
|
commitdiff
|
tree
2020-07-31
M
ark Abraham
Releas
e
con
f
i
gs
w
ere
u
sing a wrong bui
l
d typ
e
commit
|
commitdiff
|
tree
2020-07-31
Mark
A
braham
Relea
s
e
c
onfigs were using
a
wrong build type
commit
|
commitdiff
|
tree
2020-07-27
Mark Abraha
m
Fi
x
war
n
i
n
gs in release builds
commit
|
commitdiff
|
tree
2020-07-27
Mark
A
braham
Fix RDTSCP handling
commit
|
commitdiff
|
tree
2020-07-15
Mark Abr
a
ham
D
ivide default c
o
m
mu
n
icator
from DD
c
ommunic
a
tors
commit
|
commitdiff
|
tree
2020-07-08
Mar
k
Abr
a
ham
Fix i
s
sue
s
foun
d
with cla
n
g
-
ti
d
y
commit
|
commitdiff
|
tree
2020-06-25
Mark Abra
h
am
R
e
s
t
o
red
t
he comment
commit
|
commitdiff
|
tree
2020-06-23
Mark Abrah
a
m
WIP: Fi
n
ish removing compil
e
_cp
p
_a
s
_
c
uda
commit
|
commitdiff
|
tree
2020-06-01
Mark Abr
a
ha
m
Fix at
o
mics configure te
s
t
commit
|
commitdiff
|
tree
2020-05-29
Mark Abraham
Make Cygwi
n
build work
commit
|
commitdiff
|
tree
2020-04-30
Ma
r
k
Abraham
Remove bundled FindCUDA
.
c
m
ake
commit
|
commitdiff
|
tree
2020-04-30
Mark Abraham
Fix
compiler flag reporting
commit
|
commitdiff
|
tree
2020-04-29
Mark Abraham
U
p
date cmake
v
ersion fo
r
d
ocs cont
a
i
ne
r
commit
|
commitdiff
|
tree
2020-04-29
M
a
r
k
Abr
a
ham
Baseline commit
commit
|
commitdiff
|
tree
2020-04-29
Mark Abraham
Fixed seve
r
al
c
l
ang
-
ti
d
y
i
ssues
commit
|
commitdiff
|
tree
2020-04-27
Mark
A
bra
h
am
Improved some l
o
gic in do_force
commit
|
commitdiff
|
tree
2020-04-25
Mark Abraham
Move
c
onf
i
guration of global
h
e
ad
e
rs
commit
|
commitdiff
|
tree
2020-04-23
Mark
Abraham
Mark H
W
LOC cmake cache variable as
a
dva
n
ced
commit
|
commitdiff
|
tree
2020-04-23
Mark Abraham
Fix
w
ar
n
ings for no
-
mpi build
commit
|
commitdiff
|
tree
2020-04-21
Mar
k
Abraham
F
i
x warni
n
gs with clang
9
commit
|
commitdiff
|
tree
2020-04-16
Mark Abraham
Introduce GMX_USE
_
SIMD_KERNE
L
S cm
a
ke option
commit
|
commitdiff
|
tree
2020-04-14
Mark Abraha
m
Fix mo
r
e c
l
ang warnings
commit
|
commitdiff
|
tree
2020-04-13
Mark Abrah
a
m
F
i
x warnin
g
s
for no-mpi bui
l
d
commit
|
commitdiff
|
tree
2020-04-12
Ma
r
k Abraham
Remo
v
ed unused variable in for
c
e ta
b
l
e genera
t
ion
commit
|
commitdiff
|
tree
2020-04-12
Mark Abraham
Finish
rem
o
vi
n
g
ENCAD shifts and
t
abl
e
g
ener
a
ti
o
n
commit
|
commitdiff
|
tree
2020-04-12
Mark
A
brah
a
m
Updat
e
t
o cl
a
ng-tidy-9
commit
|
commitdiff
|
tree
2020-04-08
Mar
k
A
b
raham
Fixes for
c
lang-tidy-9
commit
|
commitdiff
|
tree
2020-04-07
Mark Abr
a
ham
Repla
c
e E
n
umOption
w
ith EnumerationArrayOption
commit
|
commitdiff
|
tree
2020-04-01
M
ark Abrah
a
m
Fix minor
b
u
g
wit
h
to
o
l
s
tim
e
-un
i
t
convers
i
ons
commit
|
commitdiff
|
tree
2020-03-30
Mark Abraham
Set buff
e
rs appro
p
r
i
at
e
ly so
.
xpm
f
iles can be read
.
commit
|
commitdiff
|
tree
2020-03-18
Mark Abraham
Fix u
n
u
s
ed vari
a
b
l
e in PME OpenCL kernel
commit
|
commitdiff
|
tree
2020-03-18
M
ark Abrah
a
m
S
i
mplify PME GPU consta
n
t
s
commit
|
commitdiff
|
tree
2020-03-14
Mark Abraham
Move tes
t
ing code to test directory
commit
|
commitdiff
|
tree
2020-03-13
Mark Abraham
Require pad
d
e
d atom data for PM
E
GPU
commit
|
commitdiff
|
tree
2020-03-09
Mark Abraham
Consolidate PM
E
GPU spline inf
r
astructure
commit
|
commitdiff
|
tree
2020-03-06
Mark Abraham
Si
m
pli
f
y compiling GP
U
code f
o
r
tests
commit
|
commitdiff
|
tree
2020-03-05
M
a
rk Abr
a
h
am
Simplify
PME step work
l
o
ad manageme
n
t
commit
|
commitdiff
|
tree
2020-03-04
Mark Ab
r
aham
Improve TPI
han
d
ling
commit
|
commitdiff
|
tree
2020-02-23
Mark Abraham
Removed u
n
use
d
PME
g
ather fu
n
c
tio
n
al
i
t
y
commit
|
commitdiff
|
tree
2020-02-18
Ma
r
k
Abra
h
am
Added more docs
and tests to E
n
umeratio
n
A
r
ray
commit
|
commitdiff
|
tree
2020-01-27
M
a
rk Abraha
m
Update some nbnxm kernel con
s
tants to con
s
texpr
commit
|
commitdiff
|
tree
2020-01-27
Mark Abra
h
a
m
R
em
o
ve eleme
n
t
-
size
m
em
b
er fields
commit
|
commitdiff
|
tree
2020-01-27
Mark
Abraham
M
ake NbnxnG
p
u
class with cons
t
ructo
r
commit
|
commitdiff
|
tree
2020-01-17
Mark Abraham
Regu
l
ar
i
ze nbn
x
m mod
u
le doxygen
commit
|
commitdiff
|
tree
2020-01-16
Mark Abraham
M
a
ke nbnxm headers
m
ore self
-
c
o
nta
i
ne
d
commit
|
commitdiff
|
tree
2020-01-09
Mark Abraham
Clea
n
u
p ew
a
ld module internals
commit
|
commitdiff
|
tree
2020-01-09
Mark Abraham
Sp
l
i
t l
i
n
e
s
with man
y
co
p
yright years
commit
|
commitdiff
|
tree
2019-12-31
Ma
r
k Abra
h
am
Avoi
d
386 O
3
c
o
degen bug e
v
en
m
ore
commit
|
commitdiff
|
tree
2019-12-30
M
a
rk Abra
h
am
Tests
th
a
t verify s
e
r
ial
i
zer behaviours
commit
|
commitdiff
|
tree
2019-12-30
M
a
rk A
b
raham
R
e
mo
v
e u
s
e of tuple i
n
LINC
S
code
f
or
GPU i
m
plementation
commit
|
commitdiff
|
tree
2019-12-28
Mark Abraham
Remove GMX_CY
C
LECOUNT
E
RS
commit
|
commitdiff
|
tree
2019-12-28
Mark Abraham
Merge "Merge origin/
r
elease-
2
0
19 into
r
el
e
ase
-
2020
.
.
.
commit
|
commitdiff
|
tree
2019-12-28
Mark Abra
h
am
Remove support for
A
RM
v
7
commit
|
commitdiff
|
tree
2019-12-28
Mark
A
braham
Stop t
e
sting ARMv7
commit
|
commitdiff
|
tree
2019-12-17
Mark A
b
raham
Fix
that test
s
intended for
m
ult
i
ple ranks run that way
commit
|
commitdiff
|
tree
2019-12-14
Mark Abraham
Simplify gmxapi RPATH handling
commit
|
commitdiff
|
tree
2019-12-12
Mar
k
Ab
r
aham
Merge "Merge branch 'o
r
igin/release-2020' into master"
commit
|
commitdiff
|
tree
2019-12-11
Mark A
b
ra
h
am
Document DOMAINDECOMP
(
cr) co
r
rectly
commit
|
commitdiff
|
tree
2019-12-10
Mark Abraham
Simp
l
ify gmxa
p
i RPA
T
H handling
commit
|
commitdiff
|
tree
2019-12-06
Mark Abraham
A
voi
d
386 O3 codegen
b
ug
commit
|
commitdiff
|
tree
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