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Consolidate PME GPU spline infrastructure
2020-03-09
Mark Abra
h
am
Co
n
sol
i
dat
e
P
ME
GPU spline infras
t
ructure
commit
|
commitdiff
|
tree
2020-03-06
Ma
r
k Ab
r
aham
Simplify compili
n
g
G
PU code
f
or test
s
commit
|
commitdiff
|
tree
2020-03-05
Mark Abraham
Simpli
f
y PME step
w
orkload
m
anageme
n
t
commit
|
commitdiff
|
tree
2020-03-04
Ma
r
k Abraham
I
mprove TP
I
handling
commit
|
commitdiff
|
tree
2020-02-23
Mark
A
bra
h
am
Removed
un
u
sed
PME gather functionality
commit
|
commitdiff
|
tree
2020-02-18
M
a
rk Abraham
Added mor
e
d
o
cs and
t
ests to EnumerationAr
r
ay
commit
|
commitdiff
|
tree
2020-01-27
Mark Abraham
Update some
n
bnxm kern
e
l constants t
o
constexpr
commit
|
commitdiff
|
tree
2020-01-27
Mark Ab
r
aha
m
Remove
element-s
i
ze member fie
l
d
s
commit
|
commitdiff
|
tree
2020-01-27
M
ark
Abraham
M
a
ke Nbnxn
G
pu clas
s
with const
r
uc
t
or
commit
|
commitdiff
|
tree
2020-01-17
Mark Abraham
Regularize nbnx
m
module doxygen
commit
|
commitdiff
|
tree
2020-01-16
M
a
r
k Ab
r
aha
m
Make nbnxm
h
eaders more self-contained
commit
|
commitdiff
|
tree
2020-01-09
Ma
r
k A
b
r
a
h
am
Clean up ewald mo
d
ule int
e
rnals
commit
|
commitdiff
|
tree
2020-01-09
Mark Abrah
a
m
Split
li
n
es wit
h
many copyright y
e
ars
commit
|
commitdiff
|
tree
2019-12-31
M
a
rk
A
b
r
aham
Av
o
id 386
O
3 codegen bu
g
eve
n
m
ore
commit
|
commitdiff
|
tree
2019-12-30
Mark
A
braham
T
e
sts that veri
f
y serializ
e
r
behav
i
ours
commit
|
commitdiff
|
tree
2019-12-30
Mark Abraham
R
emove use of tuple
in
LINCS
c
o
de for G
P
U
i
m
plementation
commit
|
commitdiff
|
tree
2019-12-28
Mark
Abraham
Remove
G
M
X_CYCL
E
COU
N
TERS
commit
|
commitdiff
|
tree
2019-12-28
M
ark Abraham
Merge "M
e
r
ge or
i
gin/rele
a
se-20
1
9 i
n
to re
l
ease-2020
.
.
.
commit
|
commitdiff
|
tree
2019-12-28
Mark Ab
r
aham
Remove support for ARMv7
commit
|
commitdiff
|
tree
2019-12-28
M
a
rk Abraha
m
Sto
p
test
i
ng ARMv7
commit
|
commitdiff
|
tree
2019-12-17
Ma
r
k Abraham
Fix that
t
e
sts in
t
ended
f
or mu
l
tipl
e
ranks run that way
commit
|
commitdiff
|
tree
2019-12-14
Mark Abraham
Simplify g
m
xapi RP
A
TH handling
commit
|
commitdiff
|
tree
2019-12-12
Ma
r
k Abraham
Merg
e
"Merge branch 'origin/release-2020' int
o
master"
commit
|
commitdiff
|
tree
2019-12-11
Mark Abraham
Doc
u
me
n
t DOMA
I
NDECOMP(cr) correctly
commit
|
commitdiff
|
tree
2019-12-10
Mark Abra
h
am
Simpl
i
fy gmxapi RPAT
H
han
d
ling
commit
|
commitdiff
|
tree
2019-12-06
M
ark Abraham
Avoid 386
O
3 codegen bug
commit
|
commitdiff
|
tree
2019-12-06
Mark A
b
r
a
ham
Provide more feedback when
listed forces tests fail
commit
|
commitdiff
|
tree
2019-12-04
M
ark Abr
a
ha
m
A
dded
Open
C
L build to releas
e
m
atrix
commit
|
commitdiff
|
tree
2019-12-04
Mark Abraham
Remov
e
d u
n
ne
c
essary l
i
nk_directories c
o
mmand for gtest
commit
|
commitdiff
|
tree
2019-12-01
Ma
r
k Abraham
Further
i
mp
r
ove taskas
s
ignment exception h
a
ndl
i
ng
commit
|
commitdiff
|
tree
2019-11-29
Mark Abraham
Merge bran
c
h release-2019 into
r
e
l
ease-2
0
20
commit
|
commitdiff
|
tree
2019-11-27
Mark Abraham
Di
s
abl
e
GPU PME-
P
P
c
ommunica
t
ion wit
h
m
d
run -pmefft cpu
commit
|
commitdiff
|
tree
2019-11-26
Mark Ab
r
a
h
am
Improve han
d
ling of task-as
s
ignment exceptions
commit
|
commitdiff
|
tree
2019-11-26
Mark Abra
h
am
Relax to
l
erance for bd tests
commit
|
commitdiff
|
tree
2019-11-21
Mark
A
braham
Merge b
r
anch re
l
ease
-
2020
commit
|
commitdiff
|
tree
2019-11-21
Mark Abra
h
am
New
cool quo
t
e
commit
|
commitdiff
|
tree
2019-11-20
Mark Abraham
Quiet uninitial
i
z
e
d vari
a
ble warning with clang 9
commit
|
commitdiff
|
tree
2019-11-19
Mark A
b
raham
Updated releas
e
n
o
tes for CODATA update
commit
|
commitdiff
|
tree
2019-11-16
Mark Ab
r
aham
Rela
x
ed listed forces test t
o
leranc
e
s
commit
|
commitdiff
|
tree
2019-11-16
Ma
r
k Abraham
Stop testing
that hwloc c
a
che-size detect
i
o
n
works
.
.
.
commit
|
commitdiff
|
tree
2019-10-31
M
a
rk Abraham
T
e
sts for v
a
lid period
i
c actions
commit
|
commitdiff
|
tree
2019-10-13
M
ark Abraham
E
nsu
r
e environment variab
l
e use
d
oes
n
ot
give warnings
commit
|
commitdiff
|
tree
2019-10-07
Mark Abra
h
am
Extend GPU t
r
aits
class
commit
|
commitdiff
|
tree
2019-10-04
Mark Abraham
Fix that tests intended for multi
p
le
ranks
run tha
t
w
ay
commit
|
commitdiff
|
tree
2019-10-02
M
a
rk Abraham
I
m
pr
o
ve PME t
e
sting
commit
|
commitdiff
|
tree
2019-10-01
Mark Abraham
Move GPU task assignment
commit
|
commitdiff
|
tree
2019-10-01
Mark
Abraham
Fix
i
c
c warn
i
ngs
commit
|
commitdiff
|
tree
2019-10-01
Mark Abraham
Removed dependency on
commrec of mdrun set
u
p
commit
|
commitdiff
|
tree
2019-09-30
Mark Abrah
a
m
Make a builder for
D
D
commit
|
commitdiff
|
tree
2019-09-27
M
a
r
k
Abraha
m
I
m
p
rove MiMi
C
t
e
st implementation
commit
|
commitdiff
|
tree
2019-09-27
Mark
Abraham
St
o
p
checking CU
D
A version repo
r
ted by nvcc
commit
|
commitdiff
|
tree
2019-09-27
M
a
rk Abraha
m
Fix gro f
i
le o
u
tput with index groups
commit
|
commitdiff
|
tree
2019-09-27
Mark Abraham
Ad
d
tests for editconf file conv
e
rsion with indexi
n
g
commit
|
commitdiff
|
tree
2019-09-27
M
ark Abraham
Fix gro file output
w
ith ind
e
x g
r
oups
commit
|
commitdiff
|
tree
2019-09-27
Mark Abraham
Rem
o
v
e
l
ef
t
over support f
o
r
pre-9
.
0 CUDA
commit
|
commitdiff
|
tree
2019-09-25
Mark Abraham
F
i
x
log file flag output
commit
|
commitdiff
|
tree
2019-09-24
M
ark A
b
raham
Fix no-
M
P
I
CUDA buil
d
commit
|
commitdiff
|
tree
2019-09-24
Mark Ab
r
aham
Mer
g
e "Merge
br
a
nch r
e
lease-2019 into m
a
ster"
commit
|
commitdiff
|
tree
2019-09-24
Ma
r
k Abra
h
am
Fix cl
a
n
g un
u
sed-function
warnings
commit
|
commitdiff
|
tree
2019-09-23
M
ark Abraham
Fixes to broken C
U
DA
compiler flags
commit
|
commitdiff
|
tree
2019-09-23
Ma
r
k Abraham
F
ix 1D-1pulse
su
p
port
commit
|
commitdiff
|
tree
2019-09-20
Mark
A
braham
Refactor t
o
creat
e
a GpuTaskAss
i
g
n
ments ob
j
e
c
t
commit
|
commitdiff
|
tree
2019-09-19
Mark Abr
a
ham
Use
G
PU
ha
l
o
exchange only
w
hen compa
t
ible DD
i
s
a
vailab
l
e
commit
|
commitdiff
|
tree
2019-09-19
M
a
rk Abrah
a
m
Further improve getDDGrid
S
etup
commit
|
commitdiff
|
tree
2019-09-16
Mark Ab
r
a
h
a
m
Av
o
id shor
t
-range GPU operations with no work
commit
|
commitdiff
|
tree
2019-09-12
Mark Abraham
Disable re
p
o
rt-met
h
ods end-to-end
test
commit
|
commitdiff
|
tree
2019-09-11
Mark Abraham
Make
gmx_multis
i
m_t a C++
obj
e
c
t
commit
|
commitdiff
|
tree
2019-09-11
Mark
Abraham
F
ix multi-sim restart hand
l
ing
in corner cases
commit
|
commitdiff
|
tree
2019-09-10
Mark Abra
h
a
m
Avoid warning in n
o
-mpi bui
l
d
commit
|
commitdiff
|
tree
2019-09-10
Mark Abrah
a
m
Use more RAII semantics with t_commrec
commit
|
commitdiff
|
tree
2019-09-06
Mark Ab
r
aham
Clean up commrec
u
niformly
commit
|
commitdiff
|
tree
2019-09-05
Mark Abr
a
h
am
Update m
d
run t
e
st
c
omparison infrastru
c
ture
commit
|
commitdiff
|
tree
2019-09-03
Mark
A
br
a
h
a
m
Simpl
i
fy energy-fil
e
c
o
mpar
i
so
n
s in tests
commit
|
commitdiff
|
tree
2019-09-02
Mark Abraham
Move init
i
alization
of
clFF
T
commit
|
commitdiff
|
tree
2019-08-30
Mark Abraham
Fix build matrice
s
commit
|
commitdiff
|
tree
2019-08-29
M
a
r
k
Abraham
Mor
e
q
uotes
commit
|
commitdiff
|
tree
2019-08-28
Mark Abraham
Fix inte
g
r
a
tion
i
ssu
e
s
commit
|
commitdiff
|
tree
2019-08-28
Mark Abraham
Im
p
r
o
ved usa
b
ilit
y
of g
r
ompp by rej
e
ct
i
ng more i
n
v
a
l
i
d
.
.
.
commit
|
commitdiff
|
tree
2019-08-27
Mark Abraham
Add i
n
tegration tes
t
s for e
x
a
ct restarts
commit
|
commitdiff
|
tree
2019-08-26
Mark Abraham
Make FEP
rerun te
s
ts cov
e
r the
intended
l
a
m
bda space
commit
|
commitdiff
|
tree
2019-08-26
M
a
rk A
b
rah
a
m
Con
v
ert
e
d a C
U
D
A con
f
ig to use clang host
-
only co
m
pilatio
n
commit
|
commitdiff
|
tree
2019-08-26
Mark Abr
a
ham
Fix pairlist bug
commit
|
commitdiff
|
tree
2019-08-23
Mark Abraha
m
Update cl
a
n
g-tidy
t
o
cl
a
ng version 8
commit
|
commitdiff
|
tree
2019-08-22
Mark Ab
r
a
h
am
Merge bran
c
h release-20
1
9
commit
|
commitdiff
|
tree
2019-08-22
Mark Abr
a
ham
Improve
c
lan
g
-
a
nalyzer build time
commit
|
commitdiff
|
tree
2019-08-22
Mark Abraham
F
i
x
r
e
l
ease matri
x
commit
|
commitdiff
|
tree
2019-08-21
M
a
rk Abraham
Improve or
g
ani
z
ation of LINCS r
e
por
t
ing
commit
|
commitdiff
|
tree
2019-08-20
Ma
r
k Abraham
Apply cla
n
g-tidy-
8
read
a
bility
-
uppercase-literal
-
suffix
commit
|
commitdiff
|
tree
2019-08-20
Mark Abraham
Use
p
o
t
enti
a
l-shift as d
e
fault
modifier
commit
|
commitdiff
|
tree
2019-08-20
Mark Ab
r
a
h
am
Reduce cos
i
ne acce
l
eration quantity properly
commit
|
commitdiff
|
tree
2019-08-20
Mark Abraham
Fix is
s
ue
s
for clan
g
-analyzer-8
commit
|
commitdiff
|
tree
2019-08-19
Ma
r
k Abraha
m
Modernize t_matrix,
t_
m
apping,
t_r
g
b
commit
|
commitdiff
|
tree
2019-08-19
Mark
A
braham
Mo
d
ern
i
ze t_psda
t
a
commit
|
commitdiff
|
tree
2019-08-16
M
a
r
k
Abrah
a
m
Update
t
est
i
ng
m
a
trices and fix warnings
commit
|
commitdiff
|
tree
2019-08-16
Ma
r
k Abraham
M
ove keyvaluetr
e
ewriter c
o
de
commit
|
commitdiff
|
tree
2019-08-16
M
a
rk
Abra
h
am
St
o
p nb
n
x
m
/grid
.
h
d
e
p
ending on SIMD module
commit
|
commitdiff
|
tree
2019-08-15
M
a
rk Abraham
R
emove
r
un-
t
ime
c
h
eck fr
o
m calc_shi
f
ts
commit
|
commitdiff
|
tree
2019-08-14
Mark Abraha
m
Fix
v
v
integ
r
ators
commit
|
commitdiff
|
tree
2019-08-13
Ma
r
k Abraham
R
e
m
ove workaround for bugg
y
cmak
e
commit
|
commitdiff
|
tree
2019-08-13
Mark Abraham
Fix icc 19 codegen issue
commit
|
commitdiff
|
tree
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