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Update instructions in containers.rst
2020-12-04
Mark Abraha
m
Fix mdrun-o
n
ly b
u
il
d
commit
|
commitdiff
|
tree
2020-11-10
Mark Abraham
Add move operations
t
o GpuHaloExch
a
nge
commit
|
commitdiff
|
tree
2020-11-05
Mark Abraham
S
t
op s
h
owing wrong README on GitHub
front page
commit
|
commitdiff
|
tree
2020-11-05
M
ark
Abraham
Impr
o
ve iss
u
es with CUDA interacting
with
s
td flags
commit
|
commitdiff
|
tree
2020-11-04
Mark Abr
a
ham
Fi
x
use of config
.
h in halo exchange tests
commit
|
commitdiff
|
tree
2020-11-04
Mark A
b
raham
Remove logging from
hardware
d
e
t
ection
commit
|
commitdiff
|
tree
2020-10-23
Mark Abrah
a
m
Merge branch re
l
e
a
s
e
-
2021
commit
|
commitdiff
|
tree
2020-10-22
Ma
r
k Abraham
Co
m
p
i
l
e host code
w
i
th c+
+
14 w
h
ere needed
commit
|
commitdiff
|
tree
2020-10-22
Mark Abra
h
am
Suppr
e
ss warnings from clang wit
h
n
vcc more wi
d
e
l
y
commit
|
commitdiff
|
tree
2020-10-21
Mark Abrah
a
m
Fix C++ language flag pr
o
paga
t
io
n
to nvcc
commit
|
commitdiff
|
tree
2020-10-16
Mark A
b
raham
Fixes
f
or
c
l
a
n
g
1
1
commit
|
commitdiff
|
tree
2020-10-14
Mark Abraham
Fix compi
l
ation wi
t
h MSVC
commit
|
commitdiff
|
tree
2020-10-14
Mark Ab
r
aham
Fix
s
tring interpolation
e
rror
commit
|
commitdiff
|
tree
2020-10-14
Mark Abraham
Fix bonde
d
tests
commit
|
commitdiff
|
tree
2020-10-07
Ma
r
k A
b
raham
Update
t
o
o
neAP
I
beta09
commit
|
commitdiff
|
tree
2020-10-02
M
a
rk
Abraham
Cleaned
up
C
UDA comp
i
lation
commit
|
commitdiff
|
tree
2020-10-02
Mar
k
Abraham
Update GoogleTest to v1
.
8
.
1
commit
|
commitdiff
|
tree
2020-09-30
Mark Abraham
Fix w
a
rnings
issued by cla
n
g with nvc
c
commit
|
commitdiff
|
tree
2020-09-28
Ma
r
k
A
braham
F
i
x che
c
k for B
i
t
ScanRe
v
e
rse64
commit
|
commitdiff
|
tree
2020-09-25
Mark Abra
h
am
Ensure the
modular simul
a
t
or r
u
ns o
n
ly when it should
commit
|
commitdiff
|
tree
2020-09-23
Mark Abrah
a
m
Rep
o
rt name of miss
i
ng
O
penCL kernels
commit
|
commitdiff
|
tree
2020-09-23
M
a
rk Abraham
P
ermi
t
co
m
pari
s
on of
only
first f
r
ame
s
commit
|
commitdiff
|
tree
2020-09-22
Mark Abraham
S
p
lit mdrun-te
s
t
commit
|
commitdiff
|
tree
2020-09-21
M
a
rk A
b
raham
Wrong logic was
u
sed
commit
|
commitdiff
|
tree
2020-09-16
M
a
rk Abraham
Activat
e
AMD Op
e
nCL bu
i
ld
i
n
release matrix
commit
|
commitdiff
|
tree
2020-09-12
Mar
k
Abr
a
ham
Fix GPU
d
evice
info broadcast with MPI
commit
|
commitdiff
|
tree
2020-08-26
M
a
rk Abraha
m
Permit build with CUD
A
1
1
.
0
commit
|
commitdiff
|
tree
2020-08-17
M
ark A
b
rah
a
m
Allow
s
i
mpler use
o
f sc
r
i
p
ted c
o
ntainer builds
commit
|
commitdiff
|
tree
2020-08-17
M
ark Abraham
Restore use of CUDA 11
.
0 in
C
I
commit
|
commitdiff
|
tree
2020-08-17
Mark A
b
raha
m
Build f
e
wer
unnecessa
r
y
SIMD k
e
rnel
s
in
C
I
commit
|
commitdiff
|
tree
2020-08-17
Mark Abraham
S
up
p
ort oneAPI
in gitlab CI
commit
|
commitdiff
|
tree
2020-08-17
Mark
A
b
raham
Stop
p
ed usi
n
g images i
n
biophysics
D
ocker reposito
r
y
commit
|
commitdiff
|
tree
2020-08-17
M
a
rk Abraham
Avoid builds with RelWith
D
ebI
n
fo
commit
|
commitdiff
|
tree
2020-08-17
Mar
k
Abraham
Fix i
s
H
o
s
t
Me
m
oryPi
n
ned for change
s
in
C
UDA 1
1
.
0
commit
|
commitdiff
|
tree
2020-08-12
Mark Abraham
Re
v
e
rt to
C
UD
A
10 image for CI
commit
|
commitdiff
|
tree
2020-08-08
Mark Abraham
F
i
x ty
p
o in docs
commit
|
commitdiff
|
tree
2020-08-07
Mark
A
br
a
ham
Fix
release build warning
commit
|
commitdiff
|
tree
2020-08-06
Mark
A
braham
K
e
ep a
l
l
t
he infra a
n
d the user hap
p
y
commit
|
commitdiff
|
tree
2020-08-06
Mar
k
A
b
r
aham
Up
d
ate minimum tested CUDA to 11
.
0
commit
|
commitdiff
|
tree
2020-07-31
Mark Abrah
a
m
M
o
ve
c
ode to prepare for
m
u
lti
s
im class
commit
|
commitdiff
|
tree
2020-07-31
Ma
r
k
A
braha
m
R
elease configs
w
ere usin
g
a wrong
b
uild
t
yp
e
commit
|
commitdiff
|
tree
2020-07-31
Mark Abraham
Release
c
onfi
g
s were using a wr
o
ng build typ
e
commit
|
commitdiff
|
tree
2020-07-27
Ma
r
k Abraha
m
Fix warnings i
n
r
elease builds
commit
|
commitdiff
|
tree
2020-07-27
Mark Abrah
a
m
F
ix RDTS
C
P handlin
g
commit
|
commitdiff
|
tree
2020-07-15
Mar
k
A
b
raham
Divide
default commun
i
cat
o
r f
r
om DD communic
a
t
ors
commit
|
commitdiff
|
tree
2020-07-08
M
ark Abraha
m
F
i
x iss
u
es found with c
l
ang-ti
d
y
commit
|
commitdiff
|
tree
2020-06-25
M
ark
Abraham
Restored th
e
c
ommen
t
commit
|
commitdiff
|
tree
2020-06-23
Mar
k
Abraham
WIP: Finish removin
g
compile_cpp_a
s
_cuda
commit
|
commitdiff
|
tree
2020-06-01
Mar
k
Abraham
Fix a
t
o
m
i
cs co
n
figur
e
test
commit
|
commitdiff
|
tree
2020-05-29
Mark Abra
h
am
Make Cygwin build
wor
k
commit
|
commitdiff
|
tree
2020-04-30
Mar
k
Abra
h
am
Remove bundled Fin
d
C
U
DA
.
cmake
commit
|
commitdiff
|
tree
2020-04-30
Mark Abraha
m
Fix compiler flag reporti
n
g
commit
|
commitdiff
|
tree
2020-04-29
Mark Abr
a
ham
U
pdate cmake ver
s
ion for docs cont
a
iner
commit
|
commitdiff
|
tree
2020-04-29
M
ark Abraha
m
Baseline commit
commit
|
commitdiff
|
tree
2020-04-29
Mark Abr
a
ham
Fixed se
v
e
r
a
l clang-
t
idy issu
e
s
commit
|
commitdiff
|
tree
2020-04-27
M
ark Abr
a
h
a
m
Improv
e
d some logic in do_force
commit
|
commitdiff
|
tree
2020-04-25
Mark Abraham
Move
c
onfiguration of global
headers
commit
|
commitdiff
|
tree
2020-04-23
Mark
Abraham
Mark HW
L
OC
c
make cache varia
b
le as
a
d
vance
d
commit
|
commitdiff
|
tree
2020-04-23
Mark Abr
a
ham
Fix warnings for no-mpi build
commit
|
commitdiff
|
tree
2020-04-21
Mark Abraham
Fix warnings with clang
9
commit
|
commitdiff
|
tree
2020-04-16
M
a
rk Abraham
Introduce GMX_U
S
E_SIMD_KERNEL
S
cmake
o
ption
commit
|
commitdiff
|
tree
2020-04-14
Mark Abraham
Fix more c
l
ang warni
n
gs
commit
|
commitdiff
|
tree
2020-04-13
Mark Abraham
F
i
x wa
r
nings for no-mpi build
commit
|
commitdiff
|
tree
2020-04-12
M
a
rk Abr
a
h
a
m
Remo
v
e
d
unused variable in force ta
b
le generation
commit
|
commitdiff
|
tree
2020-04-12
Mark Abr
a
ham
Finish removing
E
NCAD shifts and table generation
commit
|
commitdiff
|
tree
2020-04-12
M
ark Abraham
Update to clan
g
-tidy
-
9
commit
|
commitdiff
|
tree
2020-04-08
Mark Abraham
Fixes for clang-ti
d
y-
9
commit
|
commitdiff
|
tree
2020-04-07
M
a
r
k Abraham
R
eplace E
n
umO
p
tion
with Enumeratio
n
ArrayOption
commit
|
commitdiff
|
tree
2020-04-01
M
a
rk Abraham
Fix minor
bug with
t
o
o
ls time
-
u
n
it conversions
commit
|
commitdiff
|
tree
2020-03-30
Mark Abraham
Set buf
f
ers appropriately so
.
xpm
files
c
an be read
.
commit
|
commitdiff
|
tree
2020-03-18
Mark Abr
a
ha
m
F
ix unused
v
ariable
i
n PME Ope
n
CL kernel
commit
|
commitdiff
|
tree
2020-03-18
Mar
k
Abr
a
ham
S
i
m
p
lify PME G
P
U
constants
commit
|
commitdiff
|
tree
2020-03-14
Mark Abraham
Mo
v
e testing code to test dir
e
ctory
commit
|
commitdiff
|
tree
2020-03-13
Ma
r
k Abraham
Requi
r
e padde
d
ato
m
data for PME GPU
commit
|
commitdiff
|
tree
2020-03-09
Mark Ab
r
ah
a
m
Consoli
d
ate PM
E
GPU spline
infrastructure
commit
|
commitdiff
|
tree
2020-03-06
Mar
k
A
b
raham
Simplify compilin
g
GPU code for tests
commit
|
commitdiff
|
tree
2020-03-05
Mark Ab
r
aham
Si
m
plify
PME step workload management
commit
|
commitdiff
|
tree
2020-03-04
Mar
k
Abr
a
ham
I
m
p
r
ove TPI handling
commit
|
commitdiff
|
tree
2020-02-23
Mark Abraham
Remove
d
unused
PME
g
at
h
e
r
functionality
commit
|
commitdiff
|
tree
2020-02-18
Mark Abraham
Added more do
c
s and tes
t
s to Enumerati
o
nA
r
ray
commit
|
commitdiff
|
tree
2020-01-27
M
a
rk Abraham
Update some nbnxm kernel con
s
tants to c
o
ns
t
expr
commit
|
commitdiff
|
tree
2020-01-27
Mark Abr
a
ham
Remo
v
e element-size
m
e
mber
fields
commit
|
commitdiff
|
tree
2020-01-27
Mark Abra
h
am
Make
N
bnxnGpu class with constructor
commit
|
commitdiff
|
tree
2020-01-17
Mark Abraham
Reg
u
larize nbnxm module doxygen
commit
|
commitdiff
|
tree
2020-01-16
M
a
rk Abraham
Mak
e
nbnx
m
headers more self-contained
commit
|
commitdiff
|
tree
2020-01-09
Mark
A
braham
C
l
ean u
p
ewald modul
e
internals
commit
|
commitdiff
|
tree
2020-01-09
Mark
A
braham
Split lines
with m
a
ny
c
opyrigh
t
years
commit
|
commitdiff
|
tree
2019-12-31
Ma
r
k Abraham
A
v
oid
3
86 O3 codegen bug even more
commit
|
commitdiff
|
tree
2019-12-30
Mark Abraham
T
e
s
t
s tha
t
v
e
rify seria
l
izer be
h
av
i
ours
commit
|
commitdiff
|
tree
2019-12-30
Mark Abraham
Remove use
o
f tuple in LIN
C
S c
o
de for GPU impl
e
menta
t
ion
commit
|
commitdiff
|
tree
2019-12-28
Mar
k
Abraham
Remove GMX_CYCLECOUNTERS
commit
|
commitdiff
|
tree
2019-12-28
M
ark Abraham
Merge "Me
r
ge ori
g
in/release-201
9
into re
l
ease-
2
020
.
.
.
commit
|
commitdiff
|
tree
2019-12-28
Mark A
b
raham
Rem
o
ve support for AR
M
v
7
commit
|
commitdiff
|
tree
2019-12-28
Mark Abraham
Stop testing A
R
Mv7
commit
|
commitdiff
|
tree
2019-12-17
Mark Abraha
m
Fix that test
s
intended
for mult
i
ple ranks run t
h
at way
commit
|
commitdiff
|
tree
2019-12-14
Mark Abra
h
am
Simplify gmxap
i
RPATH
handling
commit
|
commitdiff
|
tree
2019-12-12
M
a
rk Abra
h
a
m
Merge "Merge branch '
o
rigin/relea
s
e-20
2
0
'
in
t
o master"
commit
|
commitdiff
|
tree
2019-12-11
Mar
k
Abraham
Document DOMAINDECOMP(cr) correctly
commit
|
commitdiff
|
tree
2019-12-10
Mark
Abraham
Sim
p
lify g
m
x
a
pi RPATH han
d
ling
commit
|
commitdiff
|
tree
2019-12-06
M
a
rk Abraham
Avoid 386 O3 co
d
egen bug
commit
|
commitdiff
|
tree
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