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Simplify PME GPU constants
2020-03-18
Mark Abra
h
am
Simplify PME GPU constan
t
s
commit
|
commitdiff
|
tree
2020-03-14
Ma
r
k A
b
r
a
ha
m
Move te
s
t
ing code to test directory
commit
|
commitdiff
|
tree
2020-03-13
Ma
r
k Abraham
Require padded
atom
data
for PME GPU
commit
|
commitdiff
|
tree
2020-03-09
Mark Abraham
Consoli
d
a
t
e
P
ME GPU
spline infrastructure
commit
|
commitdiff
|
tree
2020-03-06
Mar
k
Abraham
Simplif
y
compiling G
P
U
code for t
e
sts
commit
|
commitdiff
|
tree
2020-03-05
Mark
A
br
a
ham
Si
m
plify
PME step workload management
commit
|
commitdiff
|
tree
2020-03-04
M
ark Ab
r
a
ham
Impr
o
ve TPI ha
n
dling
commit
|
commitdiff
|
tree
2020-02-23
Mark A
b
raham
Removed
unused P
M
E gather f
u
nctionality
commit
|
commitdiff
|
tree
2020-02-18
Mark Abraham
A
dde
d
m
o
r
e docs an
d
tests t
o
Enume
r
a
t
i
onArra
y
commit
|
commitdiff
|
tree
2020-01-27
Mark Abraham
Upd
a
te some nbnxm kernel constants to
c
ons
t
e
x
pr
commit
|
commitdiff
|
tree
2020-01-27
M
a
rk Abraha
m
Remove eleme
n
t-s
i
ze membe
r
fields
commit
|
commitdiff
|
tree
2020-01-27
Mark Abraham
M
ake
Nbnxn
G
pu c
l
ass with c
o
nstructo
r
commit
|
commitdiff
|
tree
2020-01-17
Mark
Abraham
Re
g
ularize nbnxm modul
e
doxyg
e
n
commit
|
commitdiff
|
tree
2020-01-16
M
ark Abra
h
am
Make nbnxm he
a
de
r
s mor
e
self-containe
d
commit
|
commitdiff
|
tree
2020-01-09
M
a
r
k
Abraham
Clean up ew
a
ld modul
e
internals
commit
|
commitdiff
|
tree
2020-01-09
M
ar
k
Abraham
Split
l
in
e
s with many copyr
i
ght years
commit
|
commitdiff
|
tree
2019-12-31
Mark Ab
r
aham
Avoid 386 O3 codegen bug eve
n
more
commit
|
commitdiff
|
tree
2019-12-30
Mark Abrah
a
m
Test
s
that verify s
e
ria
l
izer behaviours
commit
|
commitdiff
|
tree
2019-12-30
Ma
r
k Abr
a
h
am
Remove use of
tup
l
e in LINCS code for GP
U
imp
l
ementati
o
n
commit
|
commitdiff
|
tree
2019-12-28
Ma
r
k Abrah
a
m
Remove GMX_CYCLECO
U
N
T
ERS
commit
|
commitdiff
|
tree
2019-12-28
Ma
r
k
A
braham
Merge "M
e
rge origin/re
l
ease-2019
in
t
o releas
e
-2020
.
.
.
commit
|
commitdiff
|
tree
2019-12-28
Mark Abraham
Rem
o
v
e
suppor
t
for ARMv7
commit
|
commitdiff
|
tree
2019-12-28
Mark Abraham
S
top
tes
t
ing ARMv7
commit
|
commitdiff
|
tree
2019-12-17
M
ark
A
braha
m
F
i
x that tests inte
n
d
e
d
f
o
r m
u
ltiple ranks run tha
t
wa
y
commit
|
commitdiff
|
tree
2019-12-14
Mark Abraham
Simplify gmx
a
pi R
P
ATH handling
commit
|
commitdiff
|
tree
2019-12-12
Ma
r
k
Abra
h
a
m
Merge "Merge bran
c
h 'origin/release-2020' in
t
o
m
a
s
ter"
commit
|
commitdiff
|
tree
2019-12-11
Mark
A
b
raham
Document DO
M
AINDECOMP(cr) corre
c
t
ly
commit
|
commitdiff
|
tree
2019-12-10
Ma
r
k Abraham
Sim
p
lify gmxa
p
i RPATH handling
commit
|
commitdiff
|
tree
2019-12-06
Mark A
b
raha
m
A
v
oid 38
6
O
3
c
odegen bug
commit
|
commitdiff
|
tree
2019-12-06
Mark A
b
raha
m
Provide
m
o
r
e
fe
e
dback wh
e
n listed forc
e
s tests fail
commit
|
commitdiff
|
tree
2019-12-04
M
ar
k
Ab
r
aham
A
d
d
ed
O
p
en
C
L build t
o
rel
e
as
e
ma
t
rix
commit
|
commitdiff
|
tree
2019-12-04
Mark Abraham
Remov
e
d unnecess
a
ry link_
d
irecto
r
ies c
o
mm
a
nd for gtest
commit
|
commitdiff
|
tree
2019-12-01
Mark
A
braham
F
u
rther
i
mprove t
a
skas
s
ignment
exception handling
commit
|
commitdiff
|
tree
2019-11-29
Mark
Abraham
Me
r
ge branch re
l
ease-
2
019 into
r
e
l
ease-2020
commit
|
commitdiff
|
tree
2019-11-27
M
a
rk Abraham
D
i
sa
b
l
e
G
P
U PME-PP com
m
unication wi
t
h m
d
r
u
n
-
p
mefft
cpu
commit
|
commitdiff
|
tree
2019-11-26
Mark Abrah
a
m
Impr
o
ve han
d
ling of task-assignment
excep
t
ions
commit
|
commitdiff
|
tree
2019-11-26
Ma
r
k Abraha
m
Re
l
ax tole
r
ance for bd t
e
sts
commit
|
commitdiff
|
tree
2019-11-21
Mark Abraham
Merge
b
ranch release-2020
commit
|
commitdiff
|
tree
2019-11-21
Mark A
b
raham
N
e
w c
o
ol quote
commit
|
commitdiff
|
tree
2019-11-20
M
ark Abraham
Quiet
unini
t
ia
l
iz
e
d variable
w
a
rning with clang 9
commit
|
commitdiff
|
tree
2019-11-19
Mark Abraham
U
p
dated release note
s
fo
r
CODATA update
commit
|
commitdiff
|
tree
2019-11-16
M
ark
A
braham
Relaxed liste
d
forc
e
s
t
es
t
toler
a
nces
commit
|
commitdiff
|
tree
2019-11-16
Mark Abraham
Stop tes
t
i
n
g that hwloc cache-size detect
i
on works
.
.
.
commit
|
commitdiff
|
tree
2019-10-31
M
a
rk Abrah
a
m
Te
s
ts for
v
alid periodic ac
t
ions
commit
|
commitdiff
|
tree
2019-10-13
Mark Abraham
Ensure environment v
a
riab
l
e u
s
e does n
o
t give w
a
rnin
g
s
commit
|
commitdiff
|
tree
2019-10-07
Mar
k
A
b
ra
h
a
m
Ex
t
end GP
U
traits c
l
a
s
s
commit
|
commitdiff
|
tree
2019-10-04
Mark Abraham
Fix that tes
t
s intended for mu
l
tiple ra
n
ks run
t
h
a
t
w
ay
commit
|
commitdiff
|
tree
2019-10-02
M
a
r
k Abraham
Improve PME
t
e
sting
commit
|
commitdiff
|
tree
2019-10-01
Mark Abraha
m
Move GPU
task assignment
commit
|
commitdiff
|
tree
2019-10-01
Mark
A
braham
Fi
x
icc w
a
rnings
commit
|
commitdiff
|
tree
2019-10-01
Mark
Abraham
Remo
v
e
d
dependency on c
o
mm
r
e
c
of mdrun setup
commit
|
commitdiff
|
tree
2019-09-30
Mark
Abraham
Ma
k
e a builder for D
D
commit
|
commitdiff
|
tree
2019-09-27
Mark Abraham
Im
p
rove
MiMiC
test
i
mpl
e
ment
a
tion
commit
|
commitdiff
|
tree
2019-09-27
Mark Abra
h
am
Stop checking
CUDA ve
r
s
ion repo
r
t
ed by nvcc
commit
|
commitdiff
|
tree
2019-09-27
Mark Abraham
F
i
x gro file
output
w
i
th i
n
d
ex gro
u
ps
commit
|
commitdiff
|
tree
2019-09-27
Mark Abraham
Add test
s
for editconf file conversion with
index
i
ng
commit
|
commitdiff
|
tree
2019-09-27
Mark Ab
r
a
h
am
Fix gro file outp
u
t with index groups
commit
|
commitdiff
|
tree
2019-09-27
Mark Abraham
Re
m
ove left
o
ver sup
p
o
r
t fo
r
p
re-9
.
0
C
UDA
commit
|
commitdiff
|
tree
2019-09-25
M
ark Abraham
Fix log
f
ile flag out
p
ut
commit
|
commitdiff
|
tree
2019-09-24
M
a
rk
Abraham
Fix no-
M
PI CUDA
build
commit
|
commitdiff
|
tree
2019-09-24
Mark Abra
h
am
Merge
"Merge branch release-2019
i
n
to master"
commit
|
commitdiff
|
tree
2019-09-24
Mark Abraham
Fix clang unused-function warnings
commit
|
commitdiff
|
tree
2019-09-23
Ma
r
k Abraham
F
i
xes
t
o broken CUDA compiler flags
commit
|
commitdiff
|
tree
2019-09-23
Mark Abraham
Fix 1D-1pulse support
commit
|
commitdiff
|
tree
2019-09-20
Mark Abrah
a
m
Refactor to create a GpuTaskAssig
n
ments object
commit
|
commitdiff
|
tree
2019-09-19
Mark Abraha
m
Use
GPU
hal
o
exchange only w
h
en compatible D
D
is
availab
l
e
commit
|
commitdiff
|
tree
2019-09-19
M
ark Abraham
Further improve ge
t
DDGr
i
d
Setup
commit
|
commitdiff
|
tree
2019-09-16
Mark Ab
r
ah
a
m
A
v
oid sh
o
rt-range GPU operations with no work
commit
|
commitdiff
|
tree
2019-09-12
Mark
A
braham
Dis
a
ble
r
eport-met
h
ods end-to-end test
commit
|
commitdiff
|
tree
2019-09-11
M
ark Abraham
Ma
k
e gmx_m
u
ltisim_t a
C
++ object
commit
|
commitdiff
|
tree
2019-09-11
Mark Abraham
F
ix mu
l
ti
-
sim re
s
tart handling in cor
n
er cases
commit
|
commitdiff
|
tree
2019-09-10
Mark
A
b
raham
Avoid warn
i
ng
in
no-mp
i
build
commit
|
commitdiff
|
tree
2019-09-10
Mark Abrah
a
m
Use more RAII semantics with t_co
m
m
r
ec
commit
|
commitdiff
|
tree
2019-09-06
Ma
r
k
A
braham
Clean up commrec uniformly
commit
|
commitdiff
|
tree
2019-09-05
M
a
rk
A
brah
a
m
Up
d
ate
m
d
r
un test
c
omparison infrast
r
ucture
commit
|
commitdiff
|
tree
2019-09-03
Mark
A
braham
S
im
p
lify
energy-fi
l
e compa
r
i
s
ons in tests
commit
|
commitdiff
|
tree
2019-09-02
Mark Abraham
Mov
e
initia
l
ization
of
c
l
FFT
commit
|
commitdiff
|
tree
2019-08-30
M
a
rk Abraham
Fix
b
u
i
l
d
m
atrices
commit
|
commitdiff
|
tree
2019-08-29
M
ark Abraham
More quote
s
commit
|
commitdiff
|
tree
2019-08-28
Mark Abraham
Fix integra
t
ion issues
commit
|
commitdiff
|
tree
2019-08-28
Mark A
b
r
a
ham
Improved u
s
a
bili
t
y o
f
g
r
ompp by rejecting more
invali
d
.
.
.
commit
|
commitdiff
|
tree
2019-08-27
Mark Abraha
m
Add int
e
gratio
n
test
s
for exact resta
r
ts
commit
|
commitdiff
|
tree
2019-08-26
M
ark
Abraham
M
a
ke FEP
rer
u
n test
s
cover the intende
d
lam
b
da
spa
c
e
commit
|
commitdiff
|
tree
2019-08-26
Mark Abraha
m
C
o
nverted a CUDA config to use clang host-only compi
l
ati
o
n
commit
|
commitdiff
|
tree
2019-08-26
Mark Abr
a
ham
Fix pairli
s
t bug
commit
|
commitdiff
|
tree
2019-08-23
Mark Abraham
Upda
t
e clan
g
-
t
idy to
clang
version 8
commit
|
commitdiff
|
tree
2019-08-22
Mark
A
b
raham
Mer
g
e b
r
anch release-2019
commit
|
commitdiff
|
tree
2019-08-22
Mark Abraha
m
Im
p
rove
clang
-
analyz
e
r
build time
commit
|
commitdiff
|
tree
2019-08-22
Mark
Ab
r
aham
F
ix
release matrix
commit
|
commitdiff
|
tree
2019-08-21
M
ar
k
Abra
h
am
Improv
e
organization of L
I
NCS reporting
commit
|
commitdiff
|
tree
2019-08-20
Mark Abr
a
h
a
m
Apply
c
lang
-
tidy-8 readability-uppercase-
l
iteral-
s
uffix
commit
|
commitdiff
|
tree
2019-08-20
M
a
rk Abrah
a
m
Us
e
po
t
e
n
tial-shift as default modifier
commit
|
commitdiff
|
tree
2019-08-20
Mark A
b
raham
R
edu
c
e co
s
ine accelera
t
ion quant
i
ty properly
commit
|
commitdiff
|
tree
2019-08-20
Mark
A
br
a
ham
F
i
x issues for clang-analy
z
er
-
8
commit
|
commitdiff
|
tree
2019-08-19
M
ark Abraham
Modern
i
z
e
t_matrix, t_mapping
,
t_rgb
commit
|
commitdiff
|
tree
2019-08-19
Mark Ab
r
a
ham
Modernize
t
_psdata
commit
|
commitdiff
|
tree
2019-08-16
Mark Abraha
m
Update testing matri
c
es a
n
d
fix warnin
g
s
commit
|
commitdiff
|
tree
2019-08-16
Mark Abraham
Mov
e
ke
y
valuetre
e
w
r
iter
code
commit
|
commitdiff
|
tree
2019-08-16
M
a
r
k
Abraha
m
Stop
n
bnxm/grid
.
h dependi
n
g on
SIMD module
commit
|
commitdiff
|
tree
2019-08-15
Mark Abraham
R
e
m
o
ve run-time check fr
o
m calc_shifts
commit
|
commitdiff
|
tree
next