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Simplify PME GPU constants
2020-03-18
Mark
A
braham
Simplify PME
G
PU constants
commit
|
commitdiff
|
tree
2020-03-14
Mark Abraham
M
o
ve testing code to
test directory
commit
|
commitdiff
|
tree
2020-03-13
Mark Abraham
Requir
e
padded ato
m
data for PME
G
P
U
commit
|
commitdiff
|
tree
2020-03-09
Mark Abraham
Consolidate PME GPU
spline infrastru
c
t
u
re
commit
|
commitdiff
|
tree
2020-03-06
Mark Ab
r
aham
Sim
p
lify co
m
piling GPU code for tests
commit
|
commitdiff
|
tree
2020-03-05
Mark
Ab
r
aham
Simplify PM
E
s
tep w
o
rk
l
oad manag
e
ment
commit
|
commitdiff
|
tree
2020-03-04
M
a
rk
Abraham
Improve TPI ha
n
dling
commit
|
commitdiff
|
tree
2020-02-23
Mark Abrah
a
m
R
e
m
oved unused P
M
E gather fu
n
ctionality
commit
|
commitdiff
|
tree
2020-02-18
M
a
rk Abraham
A
d
ded m
o
re
d
ocs and test
s
to EnumerationA
r
ra
y
commit
|
commitdiff
|
tree
2020-01-27
M
ark Abraham
Update so
m
e nbnx
m
kernel
c
on
s
tants t
o
constex
p
r
commit
|
commitdiff
|
tree
2020-01-27
Mark A
b
raham
Remove eleme
n
t-size member fields
commit
|
commitdiff
|
tree
2020-01-27
Mark Abraham
Make N
b
nxnGpu class with cons
t
ructor
commit
|
commitdiff
|
tree
2020-01-17
Mark Abraham
Regulariz
e
n
b
nx
m
module
d
oxygen
commit
|
commitdiff
|
tree
2020-01-16
M
a
rk Abraham
M
a
ke
nbnxm headers more self-contained
commit
|
commitdiff
|
tree
2020-01-09
Mark Abraham
Clean u
p
ewald mod
u
le internals
commit
|
commitdiff
|
tree
2020-01-09
M
a
rk
Abraham
Spli
t
lines with man
y
copyright years
commit
|
commitdiff
|
tree
2019-12-31
M
a
rk Abra
h
am
Avoid
3
86 O3 codegen bug even more
commit
|
commitdiff
|
tree
2019-12-30
Ma
r
k A
b
raham
Test
s
that verify
serializer beha
v
iours
commit
|
commitdiff
|
tree
2019-12-30
Mark Abraham
Remove use of tuple in L
I
NCS code fo
r
GPU implementat
i
on
commit
|
commitdiff
|
tree
2019-12-28
Mark Abraham
Remove GMX_CYCLECOUNTER
S
commit
|
commitdiff
|
tree
2019-12-28
Mark Abraham
Merge "Merge
o
rig
i
n
/rel
e
ase-20
1
9 into re
l
ease-2020
.
.
.
commit
|
commitdiff
|
tree
2019-12-28
M
a
r
k Abraham
Remove sup
p
ort for
A
RM
v
7
commit
|
commitdiff
|
tree
2019-12-28
Mar
k
Ab
r
a
ha
m
Sto
p
testing ARMv7
commit
|
commitdiff
|
tree
2019-12-17
Mark Abraha
m
F
ix that tests in
t
end
e
d
f
or mul
t
iple ranks run that way
commit
|
commitdiff
|
tree
2019-12-14
Mark Ab
r
aham
S
implif
y
gmxapi RPAT
H
handling
commit
|
commitdiff
|
tree
2019-12-12
Mark Abraham
Merge
"
M
erge br
a
nch 'origin/release-20
2
0' int
o
master"
commit
|
commitdiff
|
tree
2019-12-11
Mark
Abraham
D
ocument
D
OMAINDECOMP(cr) corre
c
tly
commit
|
commitdiff
|
tree
2019-12-10
Mark Abra
h
am
S
i
m
pli
f
y gmxapi RPATH handlin
g
commit
|
commitdiff
|
tree
2019-12-06
Mark Abrah
a
m
Avoid 386 O
3
codegen
b
ug
commit
|
commitdiff
|
tree
2019-12-06
M
a
rk Abraham
Provide
more feedback whe
n
lis
t
ed fo
r
ces test
s
fail
commit
|
commitdiff
|
tree
2019-12-04
Mark Abraham
Added Open
C
L build to
re
l
ease matrix
commit
|
commitdiff
|
tree
2019-12-04
Mar
k
Abraham
R
e
m
ove
d
unnec
e
s
s
ary
link_directories
c
ommand
for gtes
t
commit
|
commitdiff
|
tree
2019-12-01
Mark
Abraham
F
u
rth
e
r
impro
v
e ta
s
kassignment exception handling
commit
|
commitdiff
|
tree
2019-11-29
M
ark Ab
r
aham
Merg
e
branch releas
e
-2019 in
t
o release-202
0
commit
|
commitdiff
|
tree
2019-11-27
Ma
r
k
A
braham
Disa
b
l
e GPU PME-PP co
m
mu
n
ica
t
i
on
wi
t
h mdrun -pm
e
fft cpu
commit
|
commitdiff
|
tree
2019-11-26
Mark Ab
r
ah
a
m
Improve handling of
t
a
s
k-assignm
e
nt exceptions
commit
|
commitdiff
|
tree
2019-11-26
Mark Abraham
Relax
t
olerance for bd test
s
commit
|
commitdiff
|
tree
2019-11-21
Mark Ab
r
aham
Merge branch releas
e
-2020
commit
|
commitdiff
|
tree
2019-11-21
Mark Abraha
m
New c
o
o
l
quote
commit
|
commitdiff
|
tree
2019-11-20
Ma
r
k Abraham
Q
uiet uninitializ
e
d variable warning with clang 9
commit
|
commitdiff
|
tree
2019-11-19
M
ark Abraham
Updated relea
s
e notes for CODATA
updat
e
commit
|
commitdiff
|
tree
2019-11-16
Mark
Abr
a
ham
Rela
x
e
d
listed forces test tolerances
commit
|
commitdiff
|
tree
2019-11-16
M
a
r
k
Abraham
Stop tes
t
ing that hw
l
oc ca
c
he-si
z
e
d
etection
works
.
.
.
commit
|
commitdiff
|
tree
2019-10-31
Mark
A
b
r
aham
Tests for val
i
d per
i
odic a
c
tion
s
commit
|
commitdiff
|
tree
2019-10-13
M
ark A
b
raha
m
Ensur
e
environment vari
a
ble
use does not gi
v
e wa
r
ning
s
commit
|
commitdiff
|
tree
2019-10-07
Mark Abrah
a
m
Ex
t
en
d
GPU traits class
commit
|
commitdiff
|
tree
2019-10-04
Mark A
b
raham
Fix t
h
at tests intended
for mult
i
ple ranks run that w
a
y
commit
|
commitdiff
|
tree
2019-10-02
Mark Abraham
Improve PME tes
t
in
g
commit
|
commitdiff
|
tree
2019-10-01
M
ark Abr
a
ham
M
ove GPU task assig
n
ment
commit
|
commitdiff
|
tree
2019-10-01
Mark Abra
h
am
Fix icc
w
arnings
commit
|
commitdiff
|
tree
2019-10-01
Mar
k
Abraham
Remove
d
depende
n
cy on commrec of mdrun setu
p
commit
|
commitdiff
|
tree
2019-09-30
Mark
Abraham
Make a buil
d
er for DD
commit
|
commitdiff
|
tree
2019-09-27
Mark A
b
r
a
ham
I
mprove MiMiC test implementation
commit
|
commitdiff
|
tree
2019-09-27
Mark
A
brah
a
m
Stop checki
n
g
CUDA ver
s
ion reported by nvcc
commit
|
commitdiff
|
tree
2019-09-27
Mark Abraham
Fix gro file output
wit
h
i
n
de
x
g
roups
commit
|
commitdiff
|
tree
2019-09-27
Mark Abr
a
ha
m
Add tests for
e
ditconf file
c
onversio
n
with indexi
n
g
commit
|
commitdiff
|
tree
2019-09-27
M
a
rk Abraham
Fi
x
gro file output with index grou
p
s
commit
|
commitdiff
|
tree
2019-09-27
Mark Ab
r
aham
Remove
le
f
tover support for pre-9
.
0 CUDA
commit
|
commitdiff
|
tree
2019-09-25
Mark Ab
r
aham
Fix log file flag
o
u
t
put
commit
|
commitdiff
|
tree
2019-09-24
M
ark Abraham
Fix no-MPI CUDA
b
uild
commit
|
commitdiff
|
tree
2019-09-24
Mark Abraham
M
erge "Merge branch relea
s
e
-
2019 into maste
r
"
commit
|
commitdiff
|
tree
2019-09-24
Mark A
b
rah
a
m
F
i
x clang un
u
sed-
f
u
n
c
t
io
n
warni
n
gs
commit
|
commitdiff
|
tree
2019-09-23
M
a
rk Abraham
F
ixes to broken CUDA co
m
p
iler fl
a
gs
commit
|
commitdiff
|
tree
2019-09-23
Mark Abraham
Fix 1D-1pulse su
p
port
commit
|
commitdiff
|
tree
2019-09-20
Mark Abra
h
am
Refactor t
o
cre
a
te a GpuTaskAssi
g
nments
object
commit
|
commitdiff
|
tree
2019-09-19
Ma
r
k Abraham
Use
G
PU ha
l
o
e
xchange o
n
ly when compa
t
ible DD is
ava
i
labl
e
commit
|
commitdiff
|
tree
2019-09-19
Mark
A
b
r
aham
Furt
h
er im
p
r
o
ve getDDGridSetup
commit
|
commitdiff
|
tree
2019-09-16
Mark Abraham
Avoid short-range GPU ope
r
a
t
ions
w
ith no wor
k
commit
|
commitdiff
|
tree
2019-09-12
Mark
Abra
h
am
Disabl
e
report-met
h
ods end-to-en
d
t
est
commit
|
commitdiff
|
tree
2019-09-11
Mark
Abrah
a
m
M
a
ke gmx_multisim_t a
C++
object
commit
|
commitdiff
|
tree
2019-09-11
Mark Abrah
a
m
F
i
x multi-sim restart handl
i
ng in
corner
c
a
s
es
commit
|
commitdiff
|
tree
2019-09-10
Ma
r
k Abraham
Avoid warning in no-mpi bui
l
d
commit
|
commitdiff
|
tree
2019-09-10
Mar
k
Abraham
Use more RAI
I
semant
i
cs with t_commrec
commit
|
commitdiff
|
tree
2019-09-06
Mark A
b
rah
a
m
Clean
u
p commrec uniforml
y
commit
|
commitdiff
|
tree
2019-09-05
Mark Abr
a
ham
Update
m
drun te
s
t co
m
pari
s
on infrastructu
r
e
commit
|
commitdiff
|
tree
2019-09-03
Mark Abraham
Si
m
pl
i
fy energ
y
-f
i
le comp
a
rison
s
in tests
commit
|
commitdiff
|
tree
2019-09-02
M
a
rk
A
braham
Mo
v
e
initi
a
lizat
i
on of clF
F
T
commit
|
commitdiff
|
tree
2019-08-30
Mark Abraham
F
i
x
b
u
ild matrices
commit
|
commitdiff
|
tree
2019-08-29
Mark Abraham
More q
u
otes
commit
|
commitdiff
|
tree
2019-08-28
Mar
k
Abraham
F
i
x integratio
n
issu
e
s
commit
|
commitdiff
|
tree
2019-08-28
M
ark Abraham
Impro
v
ed u
s
ability
of grompp by rejecting mo
r
e invalid
.
.
.
commit
|
commitdiff
|
tree
2019-08-27
Ma
r
k Ab
r
aham
Add integration tests for exact restarts
commit
|
commitdiff
|
tree
2019-08-26
Ma
r
k Abrah
a
m
Mak
e
FE
P
r
erun tests cover th
e
int
e
nded lambda space
commit
|
commitdiff
|
tree
2019-08-26
Mark A
b
raham
Co
n
v
erted
a
C
U
D
A
config to use clang hos
t
-on
l
y compilation
commit
|
commitdiff
|
tree
2019-08-26
Mark Abraham
Fix pairlist bug
commit
|
commitdiff
|
tree
2019-08-23
Mark Abraha
m
U
p
date clang-tidy
t
o clang
v
e
rsion 8
commit
|
commitdiff
|
tree
2019-08-22
M
ark Abraham
Mer
g
e branch
rele
a
s
e
-2019
commit
|
commitdiff
|
tree
2019-08-22
Mark Abraham
Improv
e
clang-analyzer build
t
i
m
e
commit
|
commitdiff
|
tree
2019-08-22
M
ark Abraham
F
ix release matrix
commit
|
commitdiff
|
tree
2019-08-21
M
ark Abraham
Improve organiz
a
tion o
f
LINCS reporting
commit
|
commitdiff
|
tree
2019-08-20
M
a
r
k
A
brah
a
m
Ap
p
l
y clang-tidy-
8
readability
-
u
pperc
a
se
-
literal-suffix
commit
|
commitdiff
|
tree
2019-08-20
Mark
Abraham
Use poten
t
ial-shift
a
s
de
f
au
l
t
m
o
difi
e
r
commit
|
commitdiff
|
tree
2019-08-20
Mark
A
braham
Reduce cosine
a
cceleration qua
n
tit
y
p
roperly
commit
|
commitdiff
|
tree
2019-08-20
Mark
Abrah
a
m
Fix
i
ssues for clang-a
n
alyzer-8
commit
|
commitdiff
|
tree
2019-08-19
Mark A
b
ra
h
am
M
o
dernize t
_
matrix, t_mapp
i
ng, t_rgb
commit
|
commitdiff
|
tree
2019-08-19
M
ark A
b
raha
m
Modernize
t
_
p
sda
t
a
commit
|
commitdiff
|
tree
2019-08-16
M
ark Abrah
a
m
Up
d
ate
t
esting mat
r
i
c
es an
d
fix warn
i
ngs
commit
|
commitdiff
|
tree
2019-08-16
Mark Abraham
M
o
ve keyvaluetr
e
ewriter cod
e
commit
|
commitdiff
|
tree
2019-08-16
Mar
k
Abraham
S
top nbnxm/grid
.
h
depe
n
ding on SIMD module
commit
|
commitdiff
|
tree
2019-08-15
M
ark
Abraham
Remove run-
t
ime check from
c
alc_s
h
i
f
t
s
commit
|
commitdiff
|
tree
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