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Fix mdrun-only build
2020-12-04
Mark Abraham
F
ix mdru
n
-o
n
ly build
commit
|
commitdiff
|
tree
2020-11-10
Mark
A
brah
a
m
Add move operations to GpuHaloExcha
n
ge
commit
|
commitdiff
|
tree
2020-11-05
Mark Abrah
a
m
Sto
p
s
h
o
wing wrong
R
EADM
E
o
n
GitH
u
b front pa
g
e
commit
|
commitdiff
|
tree
2020-11-05
M
ark Abraham
Imp
r
ove
i
ssues
w
it
h
CUDA
interacting with std flags
commit
|
commitdiff
|
tree
2020-11-04
M
ark Abraham
F
ix use of config
.
h in halo exchan
g
e tes
t
s
commit
|
commitdiff
|
tree
2020-11-04
M
a
rk Abra
h
am
R
e
m
o
v
e logging from hardwa
r
e
det
e
c
t
ion
commit
|
commitdiff
|
tree
2020-10-23
Mark Abraham
Merge
b
r
a
n
ch r
e
le
a
se-2021
commit
|
commitdiff
|
tree
2020-10-22
Mark Abrah
a
m
Compile host
code with c++14 wh
e
r
e
needed
commit
|
commitdiff
|
tree
2020-10-22
Mark Abraham
S
u
ppre
s
s
warning
s
fro
m
c
lang wit
h
nvc
c
mo
r
e widely
commit
|
commitdiff
|
tree
2020-10-21
Mark Abrah
a
m
Fix
C++ language
fla
g
propagation t
o
nvcc
commit
|
commitdiff
|
tree
2020-10-16
Mark
Abraham
Fixes f
o
r c
l
a
ng 1
1
commit
|
commitdiff
|
tree
2020-10-14
Mar
k
A
b
raham
Fi
x
compilat
i
on with MSVC
commit
|
commitdiff
|
tree
2020-10-14
M
a
rk Abra
h
am
Fi
x
string interpola
t
ion
error
commit
|
commitdiff
|
tree
2020-10-14
Mark Abra
h
am
Fix bonded tests
commit
|
commitdiff
|
tree
2020-10-07
Mark Ab
r
aham
Update to oneAPI beta
0
9
commit
|
commitdiff
|
tree
2020-10-02
Mark Abraham
Cleaned
u
p
CUDA compila
t
ion
commit
|
commitdiff
|
tree
2020-10-02
Ma
r
k Abraham
U
p
date Goog
l
eTest to v1
.
8
.
1
commit
|
commitdiff
|
tree
2020-09-30
M
a
rk Abraham
Fix warnings
issued
b
y
clang
w
ith nvcc
commit
|
commitdiff
|
tree
2020-09-28
Mark
Abraham
F
i
x che
c
k fo
r
BitScanReverse64
commit
|
commitdiff
|
tree
2020-09-25
Mark Abraham
Ensur
e
the mod
u
l
ar s
i
m
ulator runs only when it should
commit
|
commitdiff
|
tree
2020-09-23
Mark Abr
a
ham
R
e
por
t
n
ame o
f
miss
i
ng OpenCL
kernels
commit
|
commitdiff
|
tree
2020-09-23
M
ark Abraha
m
Permit co
m
parison of only first frames
commit
|
commitdiff
|
tree
2020-09-22
Ma
r
k Abraham
Split mdrun-test
commit
|
commitdiff
|
tree
2020-09-21
Mark Abr
a
ham
W
r
o
ng
l
o
gi
c
w
as used
commit
|
commitdiff
|
tree
2020-09-16
M
ark
Abraham
Ac
t
i
v
a
te AMD OpenC
L
build in release matrix
commit
|
commitdiff
|
tree
2020-09-12
Mark Abraham
Fix
G
P
U
d
e
vice
info broadcast w
i
th MPI
commit
|
commitdiff
|
tree
2020-08-26
Mark Abraham
Permit
b
u
ild wit
h
CUDA 11
.
0
commit
|
commitdiff
|
tree
2020-08-17
Ma
r
k Abraham
Allow simpler use of s
c
ripted contain
e
r buil
d
s
commit
|
commitdiff
|
tree
2020-08-17
Mar
k
A
braham
Restore use of
C
UDA 11
.
0
in CI
commit
|
commitdiff
|
tree
2020-08-17
Mark Abraha
m
B
u
ild fewer unnecessa
r
y
SIMD kernels in
CI
commit
|
commitdiff
|
tree
2020-08-17
Mark A
b
rah
a
m
Su
p
port on
e
A
PI in gitl
a
b C
I
commit
|
commitdiff
|
tree
2020-08-17
Mark
A
b
raham
Stopped using images
in biophysics Docker repository
commit
|
commitdiff
|
tree
2020-08-17
Mark Abraham
Avoid builds with RelWithDebInf
o
commit
|
commitdiff
|
tree
2020-08-17
Mar
k
Abr
a
h
am
Fi
x
isHostMem
o
ry
P
i
n
n
e
d
for changes i
n
C
UDA 11
.
0
commit
|
commitdiff
|
tree
2020-08-12
Ma
r
k Abraham
R
evert to CU
D
A 10
image for CI
commit
|
commitdiff
|
tree
2020-08-08
Mark A
b
raham
Fi
x
t
y
po in
d
ocs
commit
|
commitdiff
|
tree
2020-08-07
Ma
r
k
Abraham
Fix r
e
le
a
se build warning
commit
|
commitdiff
|
tree
2020-08-06
Mar
k
A
b
raham
Keep al
l
the infra and t
h
e
u
ser happy
commit
|
commitdiff
|
tree
2020-08-06
Mark Abraham
Updat
e
m
i
nim
u
m tested CU
D
A to 11
.
0
commit
|
commitdiff
|
tree
2020-07-31
Mark Abraham
Move code t
o
prepare f
o
r mu
l
t
i
sim
c
l
a
s
s
commit
|
commitdiff
|
tree
2020-07-31
M
a
rk Abraham
Release conf
i
gs were using a wrong b
u
il
d
ty
p
e
commit
|
commitdiff
|
tree
2020-07-31
Mark Ab
r
aham
R
e
le
a
se con
f
ig
s
were
using a wrong build type
commit
|
commitdiff
|
tree
2020-07-27
Ma
r
k
Abraham
Fix war
n
ings in releas
e
b
u
ilds
commit
|
commitdiff
|
tree
2020-07-27
Mark Ab
r
aha
m
Fix RDTSCP handling
commit
|
commitdiff
|
tree
2020-07-15
Mark A
b
raham
Divide d
e
fault commu
n
i
c
ator from DD co
m
munic
a
tors
commit
|
commitdiff
|
tree
2020-07-08
Mark Abraham
Fix
i
ssues found with clang-
t
i
d
y
commit
|
commitdiff
|
tree
2020-06-25
M
ark Abraham
Rest
o
red the comment
commit
|
commitdiff
|
tree
2020-06-23
M
ark Abraham
WI
P
:
F
inish
removing c
o
mpile_cpp_as_cu
d
a
commit
|
commitdiff
|
tree
2020-06-01
Mark Abra
h
am
Fix atomic
s
configur
e
test
commit
|
commitdiff
|
tree
2020-05-29
Mark A
b
raham
Make
C
ygwin b
u
ild w
o
rk
commit
|
commitdiff
|
tree
2020-04-30
Mark Abraham
Remove bundled FindCUDA
.
c
m
ake
commit
|
commitdiff
|
tree
2020-04-30
Mark Abraham
Fix compi
l
er flag reporting
commit
|
commitdiff
|
tree
2020-04-29
Mark Abrah
a
m
Update cmake ver
s
ion for
d
ocs con
t
ai
n
e
r
commit
|
commitdiff
|
tree
2020-04-29
Mark Abraha
m
Baseline
c
o
m
mit
commit
|
commitdiff
|
tree
2020-04-29
Mark A
b
rah
a
m
Fixed several clang-
t
i
dy issue
s
commit
|
commitdiff
|
tree
2020-04-27
Mark Abr
a
ham
Improved s
o
me log
i
c in do_force
commit
|
commitdiff
|
tree
2020-04-25
M
a
rk Abraham
Move
c
onfiguratio
n
of
global headers
commit
|
commitdiff
|
tree
2020-04-23
M
ar
k
Abrah
a
m
Mark HWLOC cma
k
e cache var
i
ab
l
e
as
a
dvanced
commit
|
commitdiff
|
tree
2020-04-23
Mark Abraha
m
Fix war
n
ings
fo
r
no-mpi build
commit
|
commitdiff
|
tree
2020-04-21
Mark Abraham
F
i
x wa
r
ni
n
gs
w
i
th cla
n
g 9
commit
|
commitdiff
|
tree
2020-04-16
Mar
k
Abr
a
ham
Introduce GMX_USE
_
SIM
D
_KERNELS cmake option
commit
|
commitdiff
|
tree
2020-04-14
Mar
k
Abraham
Fix more c
l
a
ng warni
n
gs
commit
|
commitdiff
|
tree
2020-04-13
Mark Abr
a
ham
Fi
x
warning
s
for
n
o-m
p
i bu
i
ld
commit
|
commitdiff
|
tree
2020-04-12
Mark Abraham
Removed unused v
a
riable in force table
gener
a
tion
commit
|
commitdiff
|
tree
2020-04-12
Mark
A
braham
F
i
nish removing
E
NCAD shifts and
t
able generation
commit
|
commitdiff
|
tree
2020-04-12
Mark Abr
a
ham
Update to clang-t
i
dy-9
commit
|
commitdiff
|
tree
2020-04-08
Mark Abraham
Fi
x
es for clang-tidy-9
commit
|
commitdiff
|
tree
2020-04-07
M
a
rk Abraham
Replace EnumO
p
tion with Enumera
t
i
o
nArr
a
yOption
commit
|
commitdiff
|
tree
2020-04-01
Mark Abraham
Fix m
i
n
or bug with
t
o
o
ls time-unit conversions
commit
|
commitdiff
|
tree
2020-03-30
Mark Abraham
Set buffers a
p
propriately so
.
x
p
m
files can be read
.
commit
|
commitdiff
|
tree
2020-03-18
Mark Abraham
Fix un
u
sed
v
ari
a
bl
e
i
n
PME OpenCL kernel
commit
|
commitdiff
|
tree
2020-03-18
M
a
rk Abraham
S
implify
PME GPU
c
o
nstants
commit
|
commitdiff
|
tree
2020-03-14
Mark
A
b
raham
Move
t
esting c
o
de
t
o
t
est d
i
rectory
commit
|
commitdiff
|
tree
2020-03-13
M
a
rk Abra
h
am
Requ
i
r
e
pa
d
ded atom data for PM
E
GPU
commit
|
commitdiff
|
tree
2020-03-09
Mark
Ab
r
aham
C
onsolidate PME GPU spline infrastructur
e
commit
|
commitdiff
|
tree
2020-03-06
Mark Abra
h
am
Simplify compiling G
P
U code for test
s
commit
|
commitdiff
|
tree
2020-03-05
Mark
Abraha
m
Simplify PME step work
l
oad m
a
nage
m
ent
commit
|
commitdiff
|
tree
2020-03-04
Mark Abra
h
am
Impr
o
v
e
T
P
I
h
andling
commit
|
commitdiff
|
tree
2020-02-23
Mark Abraham
Removed
unused PME gather f
u
nctionality
commit
|
commitdiff
|
tree
2020-02-18
M
a
r
k
A
braham
Added more docs and tests to Enu
m
e
r
atio
n
Array
commit
|
commitdiff
|
tree
2020-01-27
Ma
r
k Abraham
U
p
date some nbnxm kerne
l
con
s
tants to cons
t
expr
commit
|
commitdiff
|
tree
2020-01-27
Mark Abr
a
ham
Remo
v
e element-size memb
e
r fields
commit
|
commitdiff
|
tree
2020-01-27
Mark Abraham
Ma
k
e Nbnxn
G
p
u cl
a
ss with co
n
structor
commit
|
commitdiff
|
tree
2020-01-17
Mark Abraham
Regu
l
arize nbnxm module dox
y
ge
n
commit
|
commitdiff
|
tree
2020-01-16
Mark Abraham
Mak
e
nbn
x
m
headers more
self
-
contained
commit
|
commitdiff
|
tree
2020-01-09
Mark Abr
a
ham
C
l
ean up ewald module internals
commit
|
commitdiff
|
tree
2020-01-09
Mark A
b
raham
Split l
i
nes
with
m
a
ny
c
opyright y
e
ars
commit
|
commitdiff
|
tree
2019-12-31
Mark
A
b
r
aham
Avoi
d
386 O
3
cod
e
g
e
n
b
ug even more
commit
|
commitdiff
|
tree
2019-12-30
Mark Ab
r
a
h
am
Tes
t
s tha
t
verify serialize
r
behaviours
commit
|
commitdiff
|
tree
2019-12-30
Mark Abraham
Re
m
ove us
e
of tup
l
e in
L
INC
S
code for GPU i
m
plementation
commit
|
commitdiff
|
tree
2019-12-28
Mark Abraham
R
e
move GMX_CYCLE
C
O
U
NTERS
commit
|
commitdiff
|
tree
2019-12-28
M
ark Abraham
Merge "Mer
g
e origin/r
e
l
e
ase-
2
0
19
into release-2020
.
.
.
commit
|
commitdiff
|
tree
2019-12-28
Mark Abraham
Re
m
ove suppor
t
for ARMv7
commit
|
commitdiff
|
tree
2019-12-28
M
a
r
k
A
b
r
aham
S
t
op t
e
sting
A
R
Mv7
commit
|
commitdiff
|
tree
2019-12-17
Mar
k
Abraham
F
i
x that tests
intended for m
u
ltip
l
e
ranks run
t
hat
way
commit
|
commitdiff
|
tree
2019-12-14
Mark
A
b
raha
m
Simplify
g
mxapi RPATH handling
commit
|
commitdiff
|
tree
2019-12-12
Ma
r
k Abraham
Merge
"Merge
b
r
anch 'origin/release-202
0
'
i
n
to master"
commit
|
commitdiff
|
tree
2019-12-11
Mark Abraham
Document DOMAINDECO
M
P(cr) correctly
commit
|
commitdiff
|
tree
2019-12-10
Mark Abraham
S
i
mplify
gmxapi RPATH handlin
g
commit
|
commitdiff
|
tree
2019-12-06
Mark Abraham
A
v
oid 386 O3 codeg
e
n bug
commit
|
commitdiff
|
tree
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