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Fix atomics configure test
2020-06-01
Mark Abr
a
ham
Fix atomics c
o
nfigure test
commit
|
commitdiff
|
tree
2020-05-29
Mar
k
Abraham
M
a
k
e Cyg
w
i
n
build work
commit
|
commitdiff
|
tree
2020-04-30
Mark Abraham
Remove bu
n
d
l
ed Fin
d
CUDA
.
cmake
commit
|
commitdiff
|
tree
2020-04-30
Mark A
b
raham
Fix compil
e
r f
l
ag reporti
n
g
commit
|
commitdiff
|
tree
2020-04-29
Mark Abraham
Upda
t
e cmake ve
r
s
i
on for docs containe
r
commit
|
commitdiff
|
tree
2020-04-29
Mark Abra
h
am
Baseline co
m
mit
commit
|
commitdiff
|
tree
2020-04-29
M
a
rk Ab
r
a
ham
Fixed
s
ev
e
ral
c
lang-tid
y
i
ssues
commit
|
commitdiff
|
tree
2020-04-27
M
ark A
b
raham
I
m
proved s
o
me logic
i
n do_force
commit
|
commitdiff
|
tree
2020-04-25
Ma
r
k Abrah
a
m
Move configu
r
ati
o
n of global headers
commit
|
commitdiff
|
tree
2020-04-23
Mark Abraha
m
Mark HWLOC cm
a
ke cach
e
variab
l
e as advanced
commit
|
commitdiff
|
tree
2020-04-23
Mark Abraham
Fix
w
ar
n
ings for no-mpi buil
d
commit
|
commitdiff
|
tree
2020-04-21
Mark Abrah
a
m
Fix warning
s
with clang 9
commit
|
commitdiff
|
tree
2020-04-16
Mark
A
braha
m
Introduce GMX_USE_SIMD_KERNEL
S
cmake option
commit
|
commitdiff
|
tree
2020-04-14
Mark Abraham
Fix more clang w
a
rnings
commit
|
commitdiff
|
tree
2020-04-13
M
ark Abraham
Fix
w
ar
n
ings for no-mpi b
u
ild
commit
|
commitdiff
|
tree
2020-04-12
M
ark Abraham
Remo
v
ed unused variable in
force table generation
commit
|
commitdiff
|
tree
2020-04-12
Mark A
b
raham
Finish removing
ENCAD shifts and table generati
o
n
commit
|
commitdiff
|
tree
2020-04-12
Mar
k
Abr
a
ham
Update to clang-tidy-9
commit
|
commitdiff
|
tree
2020-04-08
Mark Abraham
Fix
e
s for clang-tidy-9
commit
|
commitdiff
|
tree
2020-04-07
Mark Abraham
Replace En
u
mOp
t
ion with
E
numer
a
tionArrayOption
commit
|
commitdiff
|
tree
2020-04-01
Mar
k
Abraham
Fix m
i
n
or bug wi
t
h tools time-unit
c
onversi
o
n
s
commit
|
commitdiff
|
tree
2020-03-30
Mark Abraham
Set buffer
s
appropria
t
e
l
y
so
.
xp
m
fi
l
e
s
can be
read
.
commit
|
commitdiff
|
tree
2020-03-18
Mark Abr
a
ham
Fix
u
nused
variable in PME Open
C
L
k
er
n
el
commit
|
commitdiff
|
tree
2020-03-18
M
ark Abraham
S
implify PME
GPU const
a
nts
commit
|
commitdiff
|
tree
2020-03-14
M
ark Abrah
a
m
Move testing code to test dire
c
tory
commit
|
commitdiff
|
tree
2020-03-13
Mark
A
braham
Require padded atom data for PME GPU
commit
|
commitdiff
|
tree
2020-03-09
Mark Abrah
a
m
C
o
nsoli
d
ate PME GPU spl
i
ne
i
nfrastructur
e
commit
|
commitdiff
|
tree
2020-03-06
M
a
rk Abraham
Simpli
f
y c
o
mpi
l
ing GPU cod
e
for te
s
ts
commit
|
commitdiff
|
tree
2020-03-05
Mark
A
braham
Si
m
plify PME step
w
ork
l
oad
m
anag
e
m
ent
commit
|
commitdiff
|
tree
2020-03-04
Mark Ab
r
aham
Improve TPI
handling
commit
|
commitdiff
|
tree
2020-02-23
M
a
rk Ab
r
aham
Removed unu
s
e
d
PME gather fu
n
ctionality
commit
|
commitdiff
|
tree
2020-02-18
Mark
A
braham
Added more docs and tes
t
s to
E
n
u
mer
a
tionA
r
ray
commit
|
commitdiff
|
tree
2020-01-27
Mark Abraham
U
pdate some nbn
x
m kerne
l
constants to constexpr
commit
|
commitdiff
|
tree
2020-01-27
M
a
rk Abraham
Re
m
o
ve el
e
ment-s
i
ze member fields
commit
|
commitdiff
|
tree
2020-01-27
M
a
rk
Abraham
Ma
k
e N
b
nx
n
G
p
u class with const
r
uc
t
o
r
commit
|
commitdiff
|
tree
2020-01-17
Mark
A
b
raham
R
e
gula
r
ize nbnxm module doxygen
commit
|
commitdiff
|
tree
2020-01-16
Mark A
b
raha
m
M
a
ke nbnxm h
e
aders mo
r
e s
e
lf-contain
e
d
commit
|
commitdiff
|
tree
2020-01-09
Mark Abraham
Clean up e
w
ald
module internals
commit
|
commitdiff
|
tree
2020-01-09
M
a
rk A
b
raha
m
S
p
lit
lines w
i
th many copyright years
commit
|
commitdiff
|
tree
2019-12-31
M
ark Abraham
Avoid 386 O
3
codegen bug even more
commit
|
commitdiff
|
tree
2019-12-30
Mark Ab
r
aham
T
ests t
h
at ve
r
if
y
seriali
z
er behaviour
s
commit
|
commitdiff
|
tree
2019-12-30
Mar
k
A
b
r
aha
m
Remove
u
se
of tuple in LINCS code for GPU imp
l
ementa
t
ion
commit
|
commitdiff
|
tree
2019-12-28
Mark
Abraham
R
em
o
ve GMX_CYCLECOUNTERS
commit
|
commitdiff
|
tree
2019-12-28
Mark
A
b
r
aham
Merge "Me
r
ge origin/release-2019 into r
e
l
ease
-
2
020
.
.
.
commit
|
commitdiff
|
tree
2019-12-28
Mark Abraham
Remove support for AR
M
v7
commit
|
commitdiff
|
tree
2019-12-28
Mark A
b
raham
Stop
t
e
sting ARMv7
commit
|
commitdiff
|
tree
2019-12-17
Mark Abraha
m
Fix
t
hat tests inten
d
e
d for multiple r
a
n
ks
r
un that w
a
y
commit
|
commitdiff
|
tree
2019-12-14
Mark Abraham
Simplify gmxapi
RPATH handling
commit
|
commitdiff
|
tree
2019-12-12
Mar
k
A
braham
Merge "Mer
g
e
b
ra
n
ch 'ori
g
in/release-2
0
20
'
into master"
commit
|
commitdiff
|
tree
2019-12-11
Mark Abraham
D
ocume
n
t D
O
MA
I
NDECOMP(cr) correctly
commit
|
commitdiff
|
tree
2019-12-10
M
ark Abraham
Simplify gmxapi RPATH handling
commit
|
commitdiff
|
tree
2019-12-06
Mark Abra
h
a
m
Avoid 386
O3 cod
e
gen bug
commit
|
commitdiff
|
tree
2019-12-06
M
a
rk Abraham
Provide more feedback
wh
e
n listed forces tests
fail
commit
|
commitdiff
|
tree
2019-12-04
Mark Ab
r
aham
Added Ope
n
CL buil
d
to release matrix
commit
|
commitdiff
|
tree
2019-12-04
Mark Abraham
Removed unnecessary link_d
i
r
e
ctories command
for gt
e
s
t
commit
|
commitdiff
|
tree
2019-12-01
Mark Abraham
Fur
t
her
improve task
a
s
signm
e
nt ex
c
e
p
tion handlin
g
commit
|
commitdiff
|
tree
2019-11-29
Ma
r
k
A
braham
Merge
b
ra
n
ch release-2019 into release-2020
commit
|
commitdiff
|
tree
2019-11-27
Mark
Abraham
Di
s
able G
P
U PME-PP communication w
i
th mdrun
-
pm
e
fft c
p
u
commit
|
commitdiff
|
tree
2019-11-26
M
a
rk Abra
h
am
Improve handling of task-assignm
e
n
t
exception
s
commit
|
commitdiff
|
tree
2019-11-26
Mark
Abraham
Relax
t
o
leranc
e
for b
d
tests
commit
|
commitdiff
|
tree
2019-11-21
Mark
Abraham
Merge branch release-2020
commit
|
commitdiff
|
tree
2019-11-21
Mark Abraham
New coo
l
quote
commit
|
commitdiff
|
tree
2019-11-20
Mark Abraham
Quiet
u
ni
n
it
i
alized varia
b
le warning with clang 9
commit
|
commitdiff
|
tree
2019-11-19
Mark
A
braham
Updated release note
s
f
o
r
CODA
T
A update
commit
|
commitdiff
|
tree
2019-11-16
Mark Abraham
Relaxed listed for
c
es test tolerance
s
commit
|
commitdiff
|
tree
2019-11-16
Mark Abraham
S
t
o
p
t
esti
n
g
that hwloc cache-size detection w
o
r
k
s
.
.
.
commit
|
commitdiff
|
tree
2019-10-31
Mar
k
Abraham
Tes
t
s for valid
periodic actions
commit
|
commitdiff
|
tree
2019-10-13
Mark Abrah
a
m
E
n
sure environment variable use
d
oes not give
w
a
rnin
g
s
commit
|
commitdiff
|
tree
2019-10-07
Mark Ab
r
aham
Exten
d
GPU tr
a
its clas
s
commit
|
commitdiff
|
tree
2019-10-04
Mark Abraham
Fix that tests intended f
o
r multiple
ranks run that w
a
y
commit
|
commitdiff
|
tree
2019-10-02
M
ark Abraham
Impro
v
e PME testi
n
g
commit
|
commitdiff
|
tree
2019-10-01
Mark
A
br
a
h
a
m
Move
G
PU t
a
sk assi
g
nm
e
nt
commit
|
commitdiff
|
tree
2019-10-01
Mark Abraha
m
F
ix icc wa
r
nin
g
s
commit
|
commitdiff
|
tree
2019-10-01
Mar
k
Abraham
Remo
v
ed
d
epende
n
cy on c
o
m
m
re
c
o
f mdrun
s
e
t
u
p
commit
|
commitdiff
|
tree
2019-09-30
Mar
k
Ab
r
aham
M
ake a build
e
r
for DD
commit
|
commitdiff
|
tree
2019-09-27
Mar
k
Abraham
Improve MiM
i
C test i
m
p
l
emen
t
ation
commit
|
commitdiff
|
tree
2019-09-27
Mark Abraham
Stop chec
k
ing CU
D
A version rep
o
rt
e
d
by nvcc
commit
|
commitdiff
|
tree
2019-09-27
Mark A
b
raham
Fix gro f
i
le ou
t
put w
i
th index groups
commit
|
commitdiff
|
tree
2019-09-27
Mark Abraham
Add te
s
ts for editcon
f
file conversion with indexi
n
g
commit
|
commitdiff
|
tree
2019-09-27
Mark Abr
a
ham
Fix gro file output w
i
t
h
index groups
commit
|
commitdiff
|
tree
2019-09-27
Mark Abraham
Remove leftover sup
p
ort for pre-9
.
0
CUDA
commit
|
commitdiff
|
tree
2019-09-25
Mark Abraha
m
Fix log
fi
l
e flag output
commit
|
commitdiff
|
tree
2019-09-24
Mark Abraham
Fix
n
o-MPI CUDA
b
ui
l
d
commit
|
commitdiff
|
tree
2019-09-24
Mark Abrah
a
m
Merge "Merge branch
r
e
lease-2019 into master"
commit
|
commitdiff
|
tree
2019-09-24
Mar
k
Abra
h
am
Fix cla
n
g
unu
s
ed-fu
n
ction warnings
commit
|
commitdiff
|
tree
2019-09-23
Mark Abra
h
am
Fixes to broken CU
D
A
comp
i
ler fla
g
s
commit
|
commitdiff
|
tree
2019-09-23
Mark
Abraham
Fix 1D-
1
p
ulse supp
o
rt
commit
|
commitdiff
|
tree
2019-09-20
Mark Abraham
Refa
c
t
or to create a GpuTaskAs
s
i
gnments object
commit
|
commitdiff
|
tree
2019-09-19
Mark Abra
h
am
Use G
P
U halo exchange only when compatible D
D
is
a
v
ailab
l
e
commit
|
commitdiff
|
tree
2019-09-19
Mark Abraham
Further improve getDDGridSetup
commit
|
commitdiff
|
tree
2019-09-16
Mark Abr
a
ham
A
v
o
i
d shor
t
-
r
ange
GPU
o
peratio
n
s with
no work
commit
|
commitdiff
|
tree
2019-09-12
M
a
rk Abraham
Di
s
able report-meth
o
ds
e
nd-t
o
-end test
commit
|
commitdiff
|
tree
2019-09-11
Mar
k
Ab
r
aham
Ma
k
e
gmx_
m
ultisim
_
t a C++ obj
e
c
t
commit
|
commitdiff
|
tree
2019-09-11
Mark Abr
a
ham
Fix multi-sim restart hand
l
ing in corner cases
commit
|
commitdiff
|
tree
2019-09-10
Mark Abr
a
ham
Avoid w
a
rn
i
ng in
no-mpi build
commit
|
commitdiff
|
tree
2019-09-10
Mark
A
bra
h
am
Us
e
more R
A
I
I sema
n
tics with t_commre
c
commit
|
commitdiff
|
tree
2019-09-06
M
a
rk
Abr
a
h
a
m
Cl
e
an up c
o
mmrec uniformly
commit
|
commitdiff
|
tree
2019-09-05
Mark Abrah
a
m
Update mdrun t
e
st co
m
p
arison inf
r
astructure
commit
|
commitdiff
|
tree
2019-09-03
Mark Abraha
m
Sim
p
lify energy-file comparisons in tests
commit
|
commitdiff
|
tree
2019-09-02
Mark Abraham
M
o
ve
i
nitialization of clFFT
commit
|
commitdiff
|
tree
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