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Simplify PME GPU constants
2020-03-18
Ma
r
k Abraham
Simplify PME
GPU consta
n
ts
commit
|
commitdiff
|
tree
2020-03-14
Mark Abraham
Move te
s
ting code to te
s
t
d
i
r
e
c
tory
commit
|
commitdiff
|
tree
2020-03-13
Mark Abraham
Require p
a
dded ato
m
data fo
r
P
M
E GPU
commit
|
commitdiff
|
tree
2020-03-09
Mark Abraham
C
o
ns
o
lidate P
M
E GPU spline infrastructure
commit
|
commitdiff
|
tree
2020-03-06
M
ark Abraham
Simplify compi
l
i
n
g GPU code for tests
commit
|
commitdiff
|
tree
2020-03-05
Mark
A
braham
S
implify PME ste
p
wo
r
kl
o
ad m
a
nageme
n
t
commit
|
commitdiff
|
tree
2020-03-04
Mark Abrah
a
m
I
mprove TPI h
a
ndling
commit
|
commitdiff
|
tree
2020-02-23
Mark Abraham
R
e
m
o
ved unused
P
ME
g
a
ther
f
unctionality
commit
|
commitdiff
|
tree
2020-02-18
M
ark
A
braham
A
dded
m
ore docs an
d
tes
t
s to Enum
e
rationArray
commit
|
commitdiff
|
tree
2020-01-27
M
ark
A
b
raham
Upda
t
e s
o
me nbnxm kernel
c
onst
a
nts to constexpr
commit
|
commitdiff
|
tree
2020-01-27
M
ark Abraham
Remove e
l
emen
t
-size member fields
commit
|
commitdiff
|
tree
2020-01-27
Mark Abraham
Make NbnxnGpu
c
lass with constr
u
ctor
commit
|
commitdiff
|
tree
2020-01-17
Mark Abraham
Regularize nbnxm mod
u
le doxygen
commit
|
commitdiff
|
tree
2020-01-16
Mark
A
br
a
ham
Make nbnxm h
e
ader
s
m
ore s
e
lf-contain
e
d
commit
|
commitdiff
|
tree
2020-01-09
M
ark Abraham
Clean up e
w
ald mo
d
ule
i
nte
r
na
l
s
commit
|
commitdiff
|
tree
2020-01-09
Mark Abraham
Split l
i
nes with
many copyrigh
t
years
commit
|
commitdiff
|
tree
2019-12-31
Mark Abraham
A
v
oid 38
6
O3 codeg
e
n
b
u
g even
more
commit
|
commitdiff
|
tree
2019-12-30
Mark
Abr
a
ha
m
Tests that verify
serial
i
zer
beh
a
viours
commit
|
commitdiff
|
tree
2019-12-30
Mar
k
Ab
r
ah
a
m
Remove use of
tuple in LINCS co
d
e for GPU implementation
commit
|
commitdiff
|
tree
2019-12-28
Mark A
b
raham
R
e
move G
M
X_CYCLECO
U
NTERS
commit
|
commitdiff
|
tree
2019-12-28
Mark A
b
rah
a
m
Merge "Merge origin/rele
a
se-2019 into release-2
0
20
.
.
.
commit
|
commitdiff
|
tree
2019-12-28
M
a
r
k Ab
r
aham
Remove sup
p
ort for ARMv7
commit
|
commitdiff
|
tree
2019-12-28
Mark
Abraham
Stop testi
n
g ARMv7
commit
|
commitdiff
|
tree
2019-12-17
Mark Abraham
Fi
x
that tests intend
e
d
fo
r
m
u
ltiple ran
k
s
r
un that wa
y
commit
|
commitdiff
|
tree
2019-12-14
M
a
r
k
A
braham
S
implify g
m
x
api RPATH handling
commit
|
commitdiff
|
tree
2019-12-12
Mark Abraham
Mer
g
e
"
M
e
rge
branch
'o
r
igin/
r
e
lease-202
0
' i
n
to master"
commit
|
commitdiff
|
tree
2019-12-11
Mark Abraham
Document
D
OMAINDECOMP(
c
r) correctly
commit
|
commitdiff
|
tree
2019-12-10
M
a
rk Abraham
Simpli
f
y gmxapi RPATH handling
commit
|
commitdiff
|
tree
2019-12-06
Mark Abraham
Avoid 386 O
3
co
d
egen bu
g
commit
|
commitdiff
|
tree
2019-12-06
Mark Ab
r
aham
Pr
o
vide more f
e
edba
c
k
when liste
d
fo
r
c
e
s
t
ests fail
commit
|
commitdiff
|
tree
2019-12-04
Mark
A
braham
Added Open
C
L build to release m
a
t
rix
commit
|
commitdiff
|
tree
2019-12-04
Mark Abraha
m
Removed
u
nnecessary l
i
n
k_di
r
e
ctories c
o
mmand for
gt
e
st
commit
|
commitdiff
|
tree
2019-12-01
Mark Abra
h
am
Further improve ta
s
kassignment exception han
d
ling
commit
|
commitdiff
|
tree
2019-11-29
M
ark Abraham
Merge branch relea
s
e-2
0
19
into release-2
0
20
commit
|
commitdiff
|
tree
2019-11-27
Mark Ab
r
aham
Disable G
P
U
P
ME-P
P
commu
n
ication with mdrun -pmefft c
p
u
commit
|
commitdiff
|
tree
2019-11-26
Mark Abr
a
ham
Impr
o
v
e handling
o
f tas
k
-as
s
ignment exceptions
commit
|
commitdiff
|
tree
2019-11-26
M
a
rk Abraham
Relax t
o
lera
n
ce for b
d
t
ests
commit
|
commitdiff
|
tree
2019-11-21
M
a
r
k
Abraham
Merg
e
br
a
nch release-2020
commit
|
commitdiff
|
tree
2019-11-21
Mark Abrah
a
m
New c
o
ol qu
o
te
commit
|
commitdiff
|
tree
2019-11-20
Mark Abraham
Quie
t
uninitializ
e
d
variable war
n
i
n
g wit
h
clang
9
commit
|
commitdiff
|
tree
2019-11-19
Mark Abr
a
ham
Updated release notes for
C
O
DATA u
p
date
commit
|
commitdiff
|
tree
2019-11-16
Mark Abraha
m
Relax
e
d listed
f
orces
t
est toleranc
e
s
commit
|
commitdiff
|
tree
2019-11-16
Mark Abraham
Stop testin
g
th
a
t
hw
l
o
c
cac
h
e-size detection works
.
.
.
commit
|
commitdiff
|
tree
2019-10-31
Mark A
b
raham
Te
s
ts for valid
p
eri
o
dic actions
commit
|
commitdiff
|
tree
2019-10-13
Mar
k
Abrah
a
m
Ensure environm
e
nt varia
b
le use d
o
es not give warnings
commit
|
commitdiff
|
tree
2019-10-07
Ma
r
k Abraham
E
xtend G
P
U
t
r
ait
s
c
l
as
s
commit
|
commitdiff
|
tree
2019-10-04
M
a
rk Abra
h
a
m
Fix
t
hat
tests int
e
nde
d
for
m
ultip
l
e
r
anks run
t
hat way
commit
|
commitdiff
|
tree
2019-10-02
Mark Abraha
m
Improve PM
E
testing
commit
|
commitdiff
|
tree
2019-10-01
Mark Abraham
Move GP
U
ta
s
k ass
i
g
n
ment
commit
|
commitdiff
|
tree
2019-10-01
Mark Abraham
Fix ic
c
w
arn
i
ngs
commit
|
commitdiff
|
tree
2019-10-01
Mark
A
br
a
ham
Removed dependency on co
m
mr
e
c of mdrun setup
commit
|
commitdiff
|
tree
2019-09-30
Mark Abra
h
am
Make
a
builder for DD
commit
|
commitdiff
|
tree
2019-09-27
Mark Abraham
Improv
e
MiMiC test i
m
p
le
m
e
ntatio
n
commit
|
commitdiff
|
tree
2019-09-27
Mar
k
A
b
ra
h
am
Stop ch
e
ckin
g
C
UDA
vers
i
on repor
t
ed by nvcc
commit
|
commitdiff
|
tree
2019-09-27
Mark Abraham
Fix gro fil
e
output
with index groups
commit
|
commitdiff
|
tree
2019-09-27
M
ark Abra
h
am
Add tests for editconf f
i
le conversi
o
n with indexing
commit
|
commitdiff
|
tree
2019-09-27
Mark Abraham
Fix gro fil
e
out
p
ut w
i
t
h
index grou
p
s
commit
|
commitdiff
|
tree
2019-09-27
Mark Abraham
Remo
v
e lefto
v
er support for pre-9
.
0 CUDA
commit
|
commitdiff
|
tree
2019-09-25
Mark Abr
a
ha
m
Fix log
fi
l
e
flag output
commit
|
commitdiff
|
tree
2019-09-24
Ma
r
k Abraham
Fix no-MPI CUDA b
u
i
l
d
commit
|
commitdiff
|
tree
2019-09-24
Mark
A
b
raham
Mer
g
e "Merge
branch release-2
0
19 into master"
commit
|
commitdiff
|
tree
2019-09-24
Mark Abraham
Fix clang unus
e
d-function warnings
commit
|
commitdiff
|
tree
2019-09-23
M
a
rk
Abraham
F
i
x
es
t
o broken C
U
DA
c
om
p
i
l
e
r
flag
s
commit
|
commitdiff
|
tree
2019-09-23
Mark Abraham
F
i
x 1D
-
1pulse support
commit
|
commitdiff
|
tree
2019-09-20
M
a
rk
A
b
raham
Refa
c
t
or t
o
c
reate a G
p
uTaskAssi
g
nments object
commit
|
commitdiff
|
tree
2019-09-19
M
ark Abraham
Us
e
GPU halo exc
h
a
nge only w
h
en compatible DD
i
s
a
vai
l
a
b
l
e
commit
|
commitdiff
|
tree
2019-09-19
Mar
k
Abraham
F
urth
e
r improve g
e
tD
D
Grid
S
etu
p
commit
|
commitdiff
|
tree
2019-09-16
Mark
Abraham
Avoid
short-rang
e
G
P
U operati
o
ns with no work
commit
|
commitdiff
|
tree
2019-09-12
M
ark Abra
h
am
Disable report-methods end
-
to-end test
commit
|
commitdiff
|
tree
2019-09-11
Mark Ab
r
aham
Make gmx_multisim_t a
C
++ object
commit
|
commitdiff
|
tree
2019-09-11
Mark
Abraham
Fix multi-sim rest
a
rt handling in corner cases
commit
|
commitdiff
|
tree
2019-09-10
Mark Abraham
Avoid w
a
rning
in
no-mp
i
build
commit
|
commitdiff
|
tree
2019-09-10
Mark Abraham
U
s
e mor
e
RAII semantics with t_commrec
commit
|
commitdiff
|
tree
2019-09-06
Mark Abraham
Clean up commrec
uniform
l
y
commit
|
commitdiff
|
tree
2019-09-05
Mark Abraham
Update mdrun test
c
omparison infrastructure
commit
|
commitdiff
|
tree
2019-09-03
Mark Abraham
Simplify e
n
e
r
gy-fil
e
compariso
n
s in tes
t
s
commit
|
commitdiff
|
tree
2019-09-02
Mark
A
br
a
ham
M
ove i
n
it
i
alization of clFFT
commit
|
commitdiff
|
tree
2019-08-30
Mark
A
braham
F
ix build matrices
commit
|
commitdiff
|
tree
2019-08-29
Mark Ab
r
ah
a
m
More quo
t
es
commit
|
commitdiff
|
tree
2019-08-28
Mark Abra
h
a
m
Fix int
e
gration issues
commit
|
commitdiff
|
tree
2019-08-28
Mark
Abraham
Improve
d
us
a
bil
i
t
y of gro
m
pp by rejec
t
ing more invalid
.
.
.
commit
|
commitdiff
|
tree
2019-08-27
Ma
r
k Abraham
Add int
e
g
rati
o
n t
e
s
ts for
e
xact restarts
commit
|
commitdiff
|
tree
2019-08-26
Mark Abrah
a
m
Make F
E
P rerun
t
e
sts cov
e
r the int
e
nd
e
d lam
b
da spac
e
commit
|
commitdiff
|
tree
2019-08-26
Mark Abraham
Converted a CUDA
c
onfig to use
c
l
ang host-only
c
o
m
pila
t
io
n
commit
|
commitdiff
|
tree
2019-08-26
Mark
Abraham
Fix
p
air
l
i
st bug
commit
|
commitdiff
|
tree
2019-08-23
Mark Abraham
Update clang-tidy
t
o clang version 8
commit
|
commitdiff
|
tree
2019-08-22
Ma
r
k Abrah
a
m
Merge branch
r
ele
a
se-2019
commit
|
commitdiff
|
tree
2019-08-22
M
a
rk Abrah
a
m
Imp
r
ove cla
n
g-an
a
lyzer build
time
commit
|
commitdiff
|
tree
2019-08-22
Ma
r
k A
b
raham
Fix release matrix
commit
|
commitdiff
|
tree
2019-08-21
M
a
r
k
Abrah
a
m
Improve organizati
o
n of LINCS rep
o
r
t
ing
commit
|
commitdiff
|
tree
2019-08-20
M
ark Abraham
Apply clang-tidy
-
8
read
a
b
i
l
ity-uppercase-lit
e
ral-suff
i
x
commit
|
commitdiff
|
tree
2019-08-20
Mar
k
Abra
h
a
m
Use potentia
l
-shift
a
s
defaul
t
modif
i
e
r
commit
|
commitdiff
|
tree
2019-08-20
M
a
r
k
Abr
a
ham
Re
d
uc
e
c
osi
n
e acceleration
qua
n
tity pr
o
perly
commit
|
commitdiff
|
tree
2019-08-20
Mark
Abraham
Fix iss
u
es for c
l
ang-analyz
e
r-8
commit
|
commitdiff
|
tree
2019-08-19
Mark Abra
h
am
Moderniz
e
t_matrix, t_map
p
i
n
g,
t
_rgb
commit
|
commitdiff
|
tree
2019-08-19
Ma
r
k Abraham
Modernize t_psdata
commit
|
commitdiff
|
tree
2019-08-16
M
a
rk Abraham
Updat
e
te
s
ting matr
i
c
e
s and fix
warnings
commit
|
commitdiff
|
tree
2019-08-16
Mark Ab
r
aham
Mo
v
e
keyvaluetreewriter
code
commit
|
commitdiff
|
tree
2019-08-16
Mar
k
Abraham
Stop
nbnx
m
/grid
.
h de
p
ending on SIMD mod
u
l
e
commit
|
commitdiff
|
tree
2019-08-15
Mark
Abraham
Remo
v
e run-t
i
me ch
e
ck from
ca
l
c_shifts
commit
|
commitdiff
|
tree
next