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Fix mdrun-only build
2020-12-04
M
ark Abr
a
ham
Fix md
r
un-only build
commit
|
commitdiff
|
tree
2020-11-10
Mark Abraham
Add move ope
r
ations to
GpuHalo
E
xchange
commit
|
commitdiff
|
tree
2020-11-05
Ma
r
k
A
br
a
h
a
m
Stop showi
n
g wro
n
g README o
n
GitHub
fr
o
n
t pag
e
commit
|
commitdiff
|
tree
2020-11-05
Mark
Abraham
I
m
prove issue
s
with
CUDA
i
nteracting with std flag
s
commit
|
commitdiff
|
tree
2020-11-04
Mark
A
braham
Fix use of config
.
h in ha
l
o excha
n
ge tests
commit
|
commitdiff
|
tree
2020-11-04
Mark
Abr
a
h
am
R
e
move logging from h
a
rdwa
r
e detection
commit
|
commitdiff
|
tree
2020-10-23
Ma
r
k Abr
a
ham
Merge branch release-2
0
21
commit
|
commitdiff
|
tree
2020-10-22
Mark
A
braham
Compile
h
ost
c
od
e
wit
h
c
++14 where needed
commit
|
commitdiff
|
tree
2020-10-22
M
a
rk Abraham
Suppre
s
s
w
arn
i
ngs f
r
om
c
lang with nv
c
c
m
ore widely
commit
|
commitdiff
|
tree
2020-10-21
Mark Abraham
Fix C++ language flag propagation t
o
nv
c
c
commit
|
commitdiff
|
tree
2020-10-16
Mark
A
braham
Fixes fo
r
clang 11
commit
|
commitdiff
|
tree
2020-10-14
Mark Abraham
Fix compilatio
n
wit
h
MSV
C
commit
|
commitdiff
|
tree
2020-10-14
Mark A
b
raham
Fix string inte
r
pola
t
ion error
commit
|
commitdiff
|
tree
2020-10-14
Mark Abraham
Fix bonded tests
commit
|
commitdiff
|
tree
2020-10-07
M
ark Abr
a
ham
U
p
date to oneAPI beta09
commit
|
commitdiff
|
tree
2020-10-02
Mark
Abraham
C
l
e
a
ned
u
p
C
UDA compila
t
ion
commit
|
commitdiff
|
tree
2020-10-02
Mark Abraham
Update Google
T
est t
o
v1
.
8
.
1
commit
|
commitdiff
|
tree
2020-09-30
Ma
r
k
Abraham
Fix warnings issued
by clang with
nvcc
commit
|
commitdiff
|
tree
2020-09-28
Mark Abraham
Fix chec
k
for
Bi
t
ScanReverse64
commit
|
commitdiff
|
tree
2020-09-25
Mark Abrah
a
m
Ensure the modular simulato
r
runs
only when it should
commit
|
commitdiff
|
tree
2020-09-23
Mark
A
b
raham
Report name of
missing OpenCL
k
er
n
els
commit
|
commitdiff
|
tree
2020-09-23
M
ark
Abraham
Permi
t
c
ompa
r
ison
o
f only
f
irst
f
r
ames
commit
|
commitdiff
|
tree
2020-09-22
Mar
k
A
b
ra
h
am
Split
m
dr
u
n-t
e
st
commit
|
commitdiff
|
tree
2020-09-21
Mark Abraham
W
r
ong logic was used
commit
|
commitdiff
|
tree
2020-09-16
Mark Abraham
Activate
AMD OpenCL build
i
n relea
s
e
matri
x
commit
|
commitdiff
|
tree
2020-09-12
M
a
rk Abraham
F
i
x
GP
U
d
e
vice info
b
r
oad
c
ast
with MPI
commit
|
commitdiff
|
tree
2020-08-26
Mark Abra
h
am
Permit build with CUDA 11
.
0
commit
|
commitdiff
|
tree
2020-08-17
Mark Abraham
Allow
s
impl
e
r use of scripted container bu
i
lds
commit
|
commitdiff
|
tree
2020-08-17
Mark A
b
raham
Rest
o
re use
of
CUDA 11
.
0 in CI
commit
|
commitdiff
|
tree
2020-08-17
Mark
Abraham
Build fewer unnecessary S
I
MD
k
ernels
i
n CI
commit
|
commitdiff
|
tree
2020-08-17
Mark Abrah
a
m
Suppor
t
o
ne
A
P
I i
n
gitlab C
I
commit
|
commitdiff
|
tree
2020-08-17
Mark A
b
raham
Stopped u
s
ing i
m
ages in biophysics D
o
cker reposi
t
ory
commit
|
commitdiff
|
tree
2020-08-17
M
a
r
k Abra
h
am
Avoid
b
uilds with RelWith
D
ebIn
f
o
commit
|
commitdiff
|
tree
2020-08-17
M
a
rk Abr
a
h
a
m
Fix i
s
HostMem
o
r
y
Pinned
for changes
i
n CUDA 11
.
0
commit
|
commitdiff
|
tree
2020-08-12
Mark
A
braham
Revert to CUDA 10 ima
g
e
f
or CI
commit
|
commitdiff
|
tree
2020-08-08
Mark Abraham
Fix typo in docs
commit
|
commitdiff
|
tree
2020-08-07
Mark Abraham
Fix release
build warning
commit
|
commitdiff
|
tree
2020-08-06
Mark Abraham
Keep
all the infra and t
h
e
u
ser h
a
ppy
commit
|
commitdiff
|
tree
2020-08-06
Mark Abraham
Up
d
ate minimum tested CUDA to 11
.
0
commit
|
commitdiff
|
tree
2020-07-31
M
a
rk
A
braham
Move code to pr
e
pare for mul
t
isim class
commit
|
commitdiff
|
tree
2020-07-31
M
a
r
k
Abraham
Release configs we
r
e usin
g
a
wrong
build type
commit
|
commitdiff
|
tree
2020-07-31
Mar
k
A
braham
Rele
a
s
e con
f
igs were usin
g
a wrong bui
l
d ty
p
e
commit
|
commitdiff
|
tree
2020-07-27
Mark Ab
r
a
ham
F
ix wa
r
nings in release builds
commit
|
commitdiff
|
tree
2020-07-27
Mark Abraham
F
ix R
D
TSCP
hand
l
ing
commit
|
commitdiff
|
tree
2020-07-15
M
a
rk Abraham
Divide
d
e
f
ault
c
ommunicato
r
from
D
D comm
u
n
i
c
ators
commit
|
commitdiff
|
tree
2020-07-08
Mark Abraha
m
Fix issues fou
n
d wi
t
h clang-tidy
commit
|
commitdiff
|
tree
2020-06-25
Mark
Ab
r
aham
Restored th
e
comment
commit
|
commitdiff
|
tree
2020-06-23
M
ark Abraham
W
I
P
: Finish re
m
oving compile_cpp_a
s
_
cuda
commit
|
commitdiff
|
tree
2020-06-01
Mark Abr
a
ha
m
Fix atomic
s
configure test
commit
|
commitdiff
|
tree
2020-05-29
Mark Abraham
M
a
ke Cygwin build work
commit
|
commitdiff
|
tree
2020-04-30
Mark Ab
r
a
ham
Remove bun
d
le
d
Fin
d
CUDA
.
cmake
commit
|
commitdiff
|
tree
2020-04-30
Mar
k
Abraham
F
i
x compil
e
r fl
a
g reportin
g
commit
|
commitdiff
|
tree
2020-04-29
Mark Abraham
Update cmake ve
r
sion for docs co
n
t
a
iner
commit
|
commitdiff
|
tree
2020-04-29
Mark
A
braham
Baseline c
o
m
mit
commit
|
commitdiff
|
tree
2020-04-29
Mark Abrah
a
m
Fix
e
d several clang-ti
d
y is
s
ues
commit
|
commitdiff
|
tree
2020-04-27
Mark Abraham
I
m
proved some
logic in
d
o_force
commit
|
commitdiff
|
tree
2020-04-25
Mark Abraha
m
Move configuration of
g
loba
l
headers
commit
|
commitdiff
|
tree
2020-04-23
Mark Abraham
Mark HWLOC cmake cache variable as advanced
commit
|
commitdiff
|
tree
2020-04-23
M
a
r
k
A
b
rah
a
m
Fix w
a
rn
i
n
g
s
f
o
r n
o
-mp
i
b
u
ild
commit
|
commitdiff
|
tree
2020-04-21
Mar
k
Ab
r
aham
F
i
x
warnings
with clang 9
commit
|
commitdiff
|
tree
2020-04-16
Mark Abraham
In
t
ro
d
uce GM
X
_USE_SIM
D
_KERNELS
c
ma
k
e option
commit
|
commitdiff
|
tree
2020-04-14
Ma
r
k Abraham
Fix more clang warnings
commit
|
commitdiff
|
tree
2020-04-13
Mark Abraham
Fix
warni
n
gs for
n
o-mpi b
u
i
l
d
commit
|
commitdiff
|
tree
2020-04-12
Mark Abraham
Removed u
n
u
s
ed va
r
iabl
e
i
n
force tabl
e
gener
a
ti
o
n
commit
|
commitdiff
|
tree
2020-04-12
Mark Abraham
Finish removi
n
g
E
NCAD shift
s
a
nd table
gene
r
atio
n
commit
|
commitdiff
|
tree
2020-04-12
M
ark
Abra
h
am
Upd
a
te
to cl
a
n
g
-tidy-
9
commit
|
commitdiff
|
tree
2020-04-08
M
ark Abraham
Fixes for clang-t
i
dy-
9
commit
|
commitdiff
|
tree
2020-04-07
M
a
rk Abraham
Re
p
lace E
n
um
O
pt
i
on with EnumerationArr
a
y
O
p
tio
n
commit
|
commitdiff
|
tree
2020-04-01
M
ark Abraha
m
Fix minor bug wit
h
tools tim
e
-uni
t
conver
s
ions
commit
|
commitdiff
|
tree
2020-03-30
Mark A
b
r
a
ham
Set b
u
ffers appropr
i
ate
l
y s
o
.
xpm fi
l
es can be read
.
commit
|
commitdiff
|
tree
2020-03-18
Mark
A
braham
F
ix unused variable in PME OpenCL kernel
commit
|
commitdiff
|
tree
2020-03-18
Mark Ab
r
a
h
am
Simplify PME
GPU constants
commit
|
commitdiff
|
tree
2020-03-14
Mark Abraham
Move testing code to test dir
e
ctory
commit
|
commitdiff
|
tree
2020-03-13
Mark Abraham
Req
u
ir
e
padded atom data for PME GPU
commit
|
commitdiff
|
tree
2020-03-09
Mark Abraham
Co
n
sol
i
d
ate PME G
P
U sp
l
ine infrastructur
e
commit
|
commitdiff
|
tree
2020-03-06
Mar
k
Abraham
Simplify compiling GPU c
o
de
for tests
commit
|
commitdiff
|
tree
2020-03-05
M
ar
k
Abraham
S
implify PME s
t
ep workload ma
n
a
geme
n
t
commit
|
commitdiff
|
tree
2020-03-04
Mark
Abraham
I
m
prove
T
PI handling
commit
|
commitdiff
|
tree
2020-02-23
Mark Abr
a
ham
Re
m
oved unused
PME gather func
t
ionalit
y
commit
|
commitdiff
|
tree
2020-02-18
M
ark Ab
r
aham
Ad
d
e
d more docs and tests to EnumerationA
r
ray
commit
|
commitdiff
|
tree
2020-01-27
Ma
r
k Abra
h
am
Update some nbnxm ke
r
n
e
l constant
s
t
o
constexpr
commit
|
commitdiff
|
tree
2020-01-27
Mark Abraha
m
Remove elem
e
nt-size member f
i
elds
commit
|
commitdiff
|
tree
2020-01-27
Mark
A
braham
Make NbnxnGpu class
wit
h
con
s
t
ructor
commit
|
commitdiff
|
tree
2020-01-17
Mark Abr
a
h
a
m
Regular
i
z
e nbnxm m
o
d
u
le doxyge
n
commit
|
commitdiff
|
tree
2020-01-16
Ma
r
k Abraham
M
a
k
e nbnxm headers more s
e
lf-conta
i
ned
commit
|
commitdiff
|
tree
2020-01-09
Mark Ab
r
aham
Clean u
p
ewald
mo
d
ule internals
commit
|
commitdiff
|
tree
2020-01-09
Mark Abraham
S
p
lit li
n
e
s
wi
t
h many c
o
pyright
y
e
a
r
s
commit
|
commitdiff
|
tree
2019-12-31
Mar
k
Abr
a
ham
Avoid 386 O3 codegen
b
ug even more
commit
|
commitdiff
|
tree
2019-12-30
M
a
rk Abraha
m
Tests that veri
f
y serializer behaviours
commit
|
commitdiff
|
tree
2019-12-30
Mark Ab
r
a
ham
Remove
use of tuple
i
n LINCS code for G
P
U impl
e
mentati
o
n
commit
|
commitdiff
|
tree
2019-12-28
M
a
rk Abraham
R
e
m
o
ve GMX_CYCLECOUNTE
R
S
commit
|
commitdiff
|
tree
2019-12-28
M
a
rk Ab
r
aha
m
M
e
rge "Merge
or
i
g
i
n
/
release-2019 in
t
o release-2020
.
.
.
commit
|
commitdiff
|
tree
2019-12-28
Mark Abraham
Remove suppor
t
for AR
M
v7
commit
|
commitdiff
|
tree
2019-12-28
Mark
A
braham
Stop testing ARMv7
commit
|
commitdiff
|
tree
2019-12-17
Mark Ab
r
ah
a
m
Fix
t
h
at tests int
e
n
ded for multiple ranks ru
n
that w
a
y
commit
|
commitdiff
|
tree
2019-12-14
Mark Ab
r
aham
Sim
p
lify gmxapi RPATH
h
a
ndling
commit
|
commitdiff
|
tree
2019-12-12
Mark
A
b
raham
Mer
g
e "
M
erge branch 'origin/
r
elease-2020' into master"
commit
|
commitdiff
|
tree
2019-12-11
Mark Abraham
Do
c
ument DOMAINDECOMP(cr) correctly
commit
|
commitdiff
|
tree
2019-12-10
Mark Abraham
Simpl
i
fy gmxapi RPATH handling
commit
|
commitdiff
|
tree
2019-12-06
Mark Abraham
Avoid
386 O3 cod
e
gen bug
commit
|
commitdiff
|
tree
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