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Update instructions in containers.rst
2020-12-04
Mark Abraham
Fix mdrun-only build
commit
|
commitdiff
|
tree
2020-11-10
Mark Abr
a
ham
Add m
o
ve operations to G
p
u
HaloEx
c
ha
n
ge
commit
|
commitdiff
|
tree
2020-11-05
Mark
Abraham
Sto
p
showi
n
g wrong README on G
i
t
H
ub front
page
commit
|
commitdiff
|
tree
2020-11-05
Mark Abraham
I
mprove issue
s
with CUDA int
e
rac
t
ing with st
d
flags
commit
|
commitdiff
|
tree
2020-11-04
Mark Abraham
Fix use of c
o
n
f
ig
.
h in halo exchange tests
commit
|
commitdiff
|
tree
2020-11-04
Ma
r
k Abraham
Remove logging from
ha
r
dwar
e
de
t
ection
commit
|
commitdiff
|
tree
2020-10-23
Mark Ab
r
aham
Me
r
g
e
branc
h
re
l
ease
-
20
2
1
commit
|
commitdiff
|
tree
2020-10-22
M
ark Abr
a
ham
Com
p
ile
h
ost code with
c++14 w
h
ere neede
d
commit
|
commitdiff
|
tree
2020-10-22
Ma
r
k
Abra
h
am
Suppr
e
ss warnin
g
s from cl
a
ng
w
ith nvcc mor
e
widely
commit
|
commitdiff
|
tree
2020-10-21
Mark Abraham
F
i
x C++
la
n
guage flag
p
ropagatio
n
to nv
c
c
commit
|
commitdiff
|
tree
2020-10-16
Mark
A
b
raham
Fi
x
es for cla
n
g 11
commit
|
commitdiff
|
tree
2020-10-14
Mark
Abra
h
a
m
Fix compila
t
i
on with MSVC
commit
|
commitdiff
|
tree
2020-10-14
Mark Abraham
F
i
x st
r
ing interpolation error
commit
|
commitdiff
|
tree
2020-10-14
Mark Abra
h
am
Fi
x
bond
e
d tests
commit
|
commitdiff
|
tree
2020-10-07
Mark Abraham
Update to oneAPI beta09
commit
|
commitdiff
|
tree
2020-10-02
Mark A
b
raham
Cleaned up
CUDA
compilation
commit
|
commitdiff
|
tree
2020-10-02
Mark Abra
h
am
Upda
t
e GoogleTest
t
o
v
1
.
8
.
1
commit
|
commitdiff
|
tree
2020-09-30
M
a
rk Abrah
a
m
Fix warn
i
ngs issued
b
y clang wi
t
h
nvcc
commit
|
commitdiff
|
tree
2020-09-28
Mark Abraham
Fix check for BitScanReverse64
commit
|
commitdiff
|
tree
2020-09-25
Mark Abraham
En
s
u
r
e the
m
odular simulator runs
only when it sho
u
l
d
commit
|
commitdiff
|
tree
2020-09-23
Mark Abraham
Report name of
missing OpenCL k
e
rnels
commit
|
commitdiff
|
tree
2020-09-23
Mark
Abraham
Perm
i
t
compar
i
so
n
of only
f
i
rst
frames
commit
|
commitdiff
|
tree
2020-09-22
Mark
A
braham
Split
m
drun-t
e
st
commit
|
commitdiff
|
tree
2020-09-21
Mark Abraham
Wrong logic was
u
sed
commit
|
commitdiff
|
tree
2020-09-16
M
ark Ab
r
ah
a
m
Activate AMD OpenCL bu
i
l
d
i
n
rele
a
se matrix
commit
|
commitdiff
|
tree
2020-09-12
Mark Abraham
F
i
x GPU device in
f
o broadcast with MP
I
commit
|
commitdiff
|
tree
2020-08-26
Mark Ab
r
a
h
am
P
ermit bui
l
d
with CUDA 11
.
0
commit
|
commitdiff
|
tree
2020-08-17
Mark A
b
raham
A
l
l
o
w simple
r
use of scripted
c
on
t
ainer builds
commit
|
commitdiff
|
tree
2020-08-17
Mark
Abraham
R
e
st
o
re use
o
f CUDA 11
.
0
i
n CI
commit
|
commitdiff
|
tree
2020-08-17
Mark Abraham
Build fewer
unnecessar
y
SI
M
D kernels i
n
CI
commit
|
commitdiff
|
tree
2020-08-17
Mark A
b
r
aham
Suppo
r
t one
A
P
I in gitlab
C
I
commit
|
commitdiff
|
tree
2020-08-17
Mark Abrah
a
m
Stopped
u
sin
g
images in biop
h
ysics Docker repository
commit
|
commitdiff
|
tree
2020-08-17
Mark Abr
a
ham
Avoid bu
i
ld
s
with RelWith
D
ebI
n
fo
commit
|
commitdiff
|
tree
2020-08-17
Mark
Abraham
Fix
isHos
t
MemoryPinned for changes in CUDA
1
1
.
0
commit
|
commitdiff
|
tree
2020-08-12
Mark Abraham
Revert to CUDA 10 image for CI
commit
|
commitdiff
|
tree
2020-08-08
M
ark Abraha
m
Fix typ
o
in d
o
cs
commit
|
commitdiff
|
tree
2020-08-07
Mark A
b
raham
Fi
x
r
e
l
e
ase bu
i
l
d
warning
commit
|
commitdiff
|
tree
2020-08-06
Mark Abrah
a
m
K
e
ep all the infra and t
h
e user
h
a
p
py
commit
|
commitdiff
|
tree
2020-08-06
M
ark Abrah
a
m
Up
d
at
e
mi
n
i
m
um tested CUD
A
to 11
.
0
commit
|
commitdiff
|
tree
2020-07-31
Mar
k
Abr
a
h
a
m
Move code to prepare fo
r
multisi
m
c
lass
commit
|
commitdiff
|
tree
2020-07-31
Mark Ab
r
aham
Relea
s
e configs
we
r
e
using a wrong build typ
e
commit
|
commitdiff
|
tree
2020-07-31
Mark Ab
r
aham
Releas
e
c
o
n
f
igs
w
ere u
s
ing a wrong build type
commit
|
commitdiff
|
tree
2020-07-27
M
ark Abraham
Fix w
a
rnings
in release
b
u
i
lds
commit
|
commitdiff
|
tree
2020-07-27
Mark Abraham
F
ix RDTSCP handling
commit
|
commitdiff
|
tree
2020-07-15
Mar
k
Abraham
Divide
d
efault c
o
mmunic
a
tor fr
o
m DD communicators
commit
|
commitdiff
|
tree
2020-07-08
Mark
Abraham
Fix issues found with cl
a
ng-tidy
commit
|
commitdiff
|
tree
2020-06-25
M
a
rk A
b
r
a
ham
R
e
store
d
the
commen
t
commit
|
commitdiff
|
tree
2020-06-23
Mark Abra
h
am
WIP
:
Fin
i
sh removing compile_
c
p
p_as_cuda
commit
|
commitdiff
|
tree
2020-06-01
Mark Abraha
m
F
ix atomics c
o
nfigure
test
commit
|
commitdiff
|
tree
2020-05-29
Mar
k
Abraham
Make Cygwin build work
commit
|
commitdiff
|
tree
2020-04-30
Mark Abra
h
am
Re
m
ov
e
b
und
l
e
d FindCUDA
.
cma
k
e
commit
|
commitdiff
|
tree
2020-04-30
Mar
k
Abrah
a
m
Fix
co
m
pil
e
r flag
r
eporting
commit
|
commitdiff
|
tree
2020-04-29
Mark Abra
h
am
Update cmake
v
e
rsion for
d
ocs container
commit
|
commitdiff
|
tree
2020-04-29
Mar
k
A
b
raham
B
aselin
e
commit
commit
|
commitdiff
|
tree
2020-04-29
Ma
r
k
A
braham
Fixed
several clang
-
t
i
dy issues
commit
|
commitdiff
|
tree
2020-04-27
Mark Abraham
Improv
e
d some logic in do_force
commit
|
commitdiff
|
tree
2020-04-25
Mark A
b
r
a
h
a
m
Mov
e
c
onfigurati
o
n of global headers
commit
|
commitdiff
|
tree
2020-04-23
Mark
A
b
r
a
h
a
m
Mark HWLOC cmake
cach
e
variable as advanced
commit
|
commitdiff
|
tree
2020-04-23
Mark Abraham
Fi
x
w
arnings for no-mpi
bu
i
l
d
commit
|
commitdiff
|
tree
2020-04-21
Mark Abraham
Fix w
a
rnings with
clang 9
commit
|
commitdiff
|
tree
2020-04-16
Mar
k
Abraham
Introdu
c
e GM
X
_USE_S
I
MD_KERNELS cmake
option
commit
|
commitdiff
|
tree
2020-04-14
Mark Abrah
a
m
Fix mo
r
e
clang w
a
rn
i
ngs
commit
|
commitdiff
|
tree
2020-04-13
Mark Abrah
a
m
F
ix
warnings for no-mpi build
commit
|
commitdiff
|
tree
2020-04-12
Ma
r
k Abrah
a
m
Removed unused
v
ariable i
n
force table generati
o
n
commit
|
commitdiff
|
tree
2020-04-12
Mark
Abraham
Finish
removing
E
NCAD
s
hifts and table generation
commit
|
commitdiff
|
tree
2020-04-12
Mark Abraham
Update to clang-tidy-9
commit
|
commitdiff
|
tree
2020-04-08
Mark Abraham
Fixes
f
or clang-tidy-9
commit
|
commitdiff
|
tree
2020-04-07
Mark Abraham
Replace EnumOption
with EnumerationArrayOption
commit
|
commitdiff
|
tree
2020-04-01
Ma
r
k Abraham
Fix minor b
u
g with tools ti
m
e-unit conversion
s
commit
|
commitdiff
|
tree
2020-03-30
Mar
k
A
b
raham
Set buffers appr
o
p
ria
t
ely so
.
xpm
files can be r
e
ad
.
commit
|
commitdiff
|
tree
2020-03-18
Mark Abraham
Fix un
u
sed var
i
a
ble in PME Ope
n
CL kerne
l
commit
|
commitdiff
|
tree
2020-03-18
Mark Abraham
Sim
p
l
ify PME GPU constants
commit
|
commitdiff
|
tree
2020-03-14
Mark Abr
a
ham
Move
te
s
ting code to
test d
i
rector
y
commit
|
commitdiff
|
tree
2020-03-13
Mark Ab
r
aha
m
Require padde
d
atom data for P
M
E
G
PU
commit
|
commitdiff
|
tree
2020-03-09
M
a
rk Abraham
Co
n
solidate PME GPU splin
e
infras
t
ructure
commit
|
commitdiff
|
tree
2020-03-06
M
ar
k
Abrah
a
m
Si
m
plify compil
i
ng GPU code for tests
commit
|
commitdiff
|
tree
2020-03-05
Mark Abraham
Simplify PME step workload mana
g
e
m
ent
commit
|
commitdiff
|
tree
2020-03-04
M
a
rk Abraham
Imp
r
ove TPI handling
commit
|
commitdiff
|
tree
2020-02-23
M
a
rk Abraham
Re
m
oved
u
nuse
d
P
M
E gathe
r
functionality
commit
|
commitdiff
|
tree
2020-02-18
Mark Abraham
A
dded more docs and
t
e
s
t
s to Enumerat
i
onA
r
ray
commit
|
commitdiff
|
tree
2020-01-27
Ma
r
k Abraham
Updat
e
some nbnxm ker
n
el constan
t
s to cons
t
expr
commit
|
commitdiff
|
tree
2020-01-27
Mar
k
A
bra
h
am
Remov
e
element-siz
e
m
ember fields
commit
|
commitdiff
|
tree
2020-01-27
Mark
A
brah
a
m
M
a
ke NbnxnG
p
u
c
lass
with co
n
structor
commit
|
commitdiff
|
tree
2020-01-17
Mark
A
braham
R
e
gularize nbnxm module doxygen
commit
|
commitdiff
|
tree
2020-01-16
Mark Ab
r
aham
Make nbnxm headers more self-c
o
ntained
commit
|
commitdiff
|
tree
2020-01-09
Mark Abr
a
ham
Clean
up ewa
l
d
modu
l
e internals
commit
|
commitdiff
|
tree
2020-01-09
Mark Abr
a
ham
Spl
i
t
l
i
n
e
s with many copyright years
commit
|
commitdiff
|
tree
2019-12-31
Mark Abraham
Avoid 386 O3 cod
e
g
e
n bug ev
e
n more
commit
|
commitdiff
|
tree
2019-12-30
Mark Abraham
Te
s
ts tha
t
ver
i
fy seri
a
liz
e
r b
e
ha
v
iours
commit
|
commitdiff
|
tree
2019-12-30
M
a
rk Abra
h
am
Re
m
ove us
e
of tuple in LINCS code for
GPU impleme
n
tation
commit
|
commitdiff
|
tree
2019-12-28
Mark Abraham
Remove GMX
_
CYCLECOUNTERS
commit
|
commitdiff
|
tree
2019-12-28
Mark Abraham
Me
r
ge "Merge origin/release-201
9
into re
l
ease-20
2
0
.
.
.
commit
|
commitdiff
|
tree
2019-12-28
Mark Ab
r
a
ham
Remove support for ARMv7
commit
|
commitdiff
|
tree
2019-12-28
Mark Abra
h
am
Stop testing AR
M
v7
commit
|
commitdiff
|
tree
2019-12-17
Mark
A
b
raham
Fix
that tes
t
s intended
for mu
l
tiple
rank
s
run th
a
t way
commit
|
commitdiff
|
tree
2019-12-14
Mark
Abraham
Simplif
y
gmxapi R
P
ATH handling
commit
|
commitdiff
|
tree
2019-12-12
M
a
rk Abraham
Merge
"
Merge bra
n
ch 'or
i
g
in/release-2020' in
t
o master
"
commit
|
commitdiff
|
tree
2019-12-11
Ma
r
k
Ab
r
aham
Doc
u
ment DO
M
AINDECOMP
(
cr)
c
o
r
rectly
commit
|
commitdiff
|
tree
2019-12-10
Mark Abraham
S
i
mplify gmx
a
pi RPATH handli
n
g
commit
|
commitdiff
|
tree
2019-12-06
Mar
k
Abraham
Avoid 386 O3 codegen
b
ug
commit
|
commitdiff
|
tree
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