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Removed unused variable in force table generation
2020-04-12
Ma
r
k Abraham
Removed unused variab
l
e in forc
e
t
a
bl
e
generation
commit
|
commitdiff
|
tree
2020-04-12
Mark Abraham
F
i
ni
s
h remov
i
ng ENC
A
D
shifts
a
nd table generati
o
n
commit
|
commitdiff
|
tree
2020-04-12
Mark Abra
h
am
Update to c
l
a
ng-tidy-9
commit
|
commitdiff
|
tree
2020-04-08
Mark Abra
h
a
m
Fixes for clang-tidy-9
commit
|
commitdiff
|
tree
2020-04-07
M
a
rk Ab
r
aham
Replace EnumOption with EnumerationA
r
ra
y
O
p
t
i
on
commit
|
commitdiff
|
tree
2020-03-18
Mark
Abraham
Fix
u
nused vari
a
ble in
P
ME OpenCL
k
e
rnel
commit
|
commitdiff
|
tree
2020-03-18
Mark
Abrah
a
m
Simplify P
M
E G
P
U c
o
nstants
commit
|
commitdiff
|
tree
2020-03-14
Mark Abraham
Move
tes
t
ing
c
ode to test directory
commit
|
commitdiff
|
tree
2020-03-13
M
ark
Abraha
m
Req
u
ire
p
adde
d
atom dat
a
for PM
E
G
P
U
commit
|
commitdiff
|
tree
2020-03-09
Mar
k
A
b
raham
Co
n
solidate PME GPU spline infras
t
ructure
commit
|
commitdiff
|
tree
2020-03-06
Mark Abra
h
a
m
Simplify compiling GPU c
o
d
e
f
or te
s
ts
commit
|
commitdiff
|
tree
2020-03-05
M
a
r
k
A
br
a
h
a
m
Simplify
PME step
w
orkload management
commit
|
commitdiff
|
tree
2020-03-04
Mark
Abraham
Imp
r
ove TPI
h
andli
n
g
commit
|
commitdiff
|
tree
2020-02-23
Mark Abraham
Rem
o
ved unused
PME gather functionality
commit
|
commitdiff
|
tree
2020-02-18
Mar
k
Abraham
Added more docs and tests to Enume
r
ationArr
a
y
commit
|
commitdiff
|
tree
2020-01-27
Mark Abraham
Update some nbn
x
m ke
r
nel constants to con
s
texpr
commit
|
commitdiff
|
tree
2020-01-27
Mark Abraha
m
Remove
e
l
ement-size member fie
l
ds
commit
|
commitdiff
|
tree
2020-01-27
M
ark Abraham
Make NbnxnGpu class with constructor
commit
|
commitdiff
|
tree
2020-01-17
Mark Abra
h
am
Reg
u
l
arize nbnxm module doxy
g
en
commit
|
commitdiff
|
tree
2020-01-16
Mark Abraham
Make n
b
nxm headers
m
o
re self-contained
commit
|
commitdiff
|
tree
2020-01-09
Mark Ab
r
aham
Clean up ewald module internals
commit
|
commitdiff
|
tree
2020-01-09
Mar
k
Abr
a
ham
Split
lines wit
h
man
y
co
p
yr
i
ght years
commit
|
commitdiff
|
tree
2019-12-31
M
ark
A
b
raham
Avoi
d
386 O3 codegen bug even more
commit
|
commitdiff
|
tree
2019-12-30
Mar
k
Abrah
a
m
Tests
that verify serializer be
h
av
i
our
s
commit
|
commitdiff
|
tree
2019-12-30
Mark
Abraham
Remove u
s
e
of tuple
in LINC
S
c
ode for
G
P
U
implementation
commit
|
commitdiff
|
tree
2019-12-28
M
ar
k
Abrah
a
m
Remove GMX_C
Y
CLECOUNTERS
commit
|
commitdiff
|
tree
2019-12-28
M
ar
k
Abraham
Merge "Mer
g
e origi
n
/
r
elease-20
1
9 into release-2020
.
.
.
commit
|
commitdiff
|
tree
2019-12-28
M
a
rk Abraham
Remov
e
su
p
port for ARMv7
commit
|
commitdiff
|
tree
2019-12-28
Mark Abra
h
am
Stop testin
g
ARMv
7
commit
|
commitdiff
|
tree
2019-12-17
Mark Abraham
F
i
x
t
hat
t
e
s
ts intended for multiple
ranks run that
w
ay
commit
|
commitdiff
|
tree
2019-12-14
Mark Abraha
m
Simplify gmx
a
pi RPATH
h
andling
commit
|
commitdiff
|
tree
2019-12-12
Mark Abra
h
am
Mer
g
e "Merge branch 'origin/release-2020' into mas
t
er"
commit
|
commitdiff
|
tree
2019-12-11
Mark Abrah
a
m
D
o
cument DOMAI
N
DECOMP(cr) correctly
commit
|
commitdiff
|
tree
2019-12-10
Mark Abraham
Simp
l
if
y
gmxapi RPAT
H
handling
commit
|
commitdiff
|
tree
2019-12-06
Mark A
b
raham
A
v
o
id
386 O
3
codeg
e
n bug
commit
|
commitdiff
|
tree
2019-12-06
Mark
A
bra
h
am
Pr
o
vide m
o
re feedback when
li
s
t
ed fo
r
c
es
t
ests fail
commit
|
commitdiff
|
tree
2019-12-04
Mark Abraham
Adde
d
O
penCL bu
i
ld to rele
a
se matrix
commit
|
commitdiff
|
tree
2019-12-04
Ma
r
k
Abraham
Re
m
oved
unnecess
a
ry link
_
directories comma
n
d
for gtest
commit
|
commitdiff
|
tree
2019-12-01
Mark
A
br
a
h
a
m
Further improve tas
k
a
s
sig
n
ment excepti
o
n
h
a
n
d
l
ing
commit
|
commitdiff
|
tree
2019-11-29
Mark Abraham
Merge branch re
l
ease-2019
i
nto rele
a
se-
2
02
0
commit
|
commitdiff
|
tree
2019-11-27
M
a
r
k Abr
a
ham
Disable GPU
PME-PP com
m
un
i
cation wi
t
h mdrun -pmef
f
t
c
pu
commit
|
commitdiff
|
tree
2019-11-26
Mark A
b
raham
Improve handlin
g
of task-ass
i
gnment ex
c
eptio
n
s
commit
|
commitdiff
|
tree
2019-11-26
Mark
Abraham
Relax tolerance for bd tests
commit
|
commitdiff
|
tree
2019-11-21
Mark
Abr
a
ham
M
e
rge
b
r
anc
h
relea
s
e
-20
2
0
commit
|
commitdiff
|
tree
2019-11-21
Mark Abraham
New cool quote
commit
|
commitdiff
|
tree
2019-11-20
Mark Abraham
Quie
t
un
i
nitialized variable warni
n
g with c
l
a
ng
9
commit
|
commitdiff
|
tree
2019-11-19
Mar
k
Abraham
Updated
r
elease
n
ot
e
s for CODATA updat
e
commit
|
commitdiff
|
tree
2019-11-16
M
ark Abraham
Relaxed
l
ist
e
d forces test
toleran
c
es
commit
|
commitdiff
|
tree
2019-11-16
Mark Abraham
Stop te
s
ti
n
g that hwloc cac
h
e-size
d
etectio
n
w
orks
.
.
.
commit
|
commitdiff
|
tree
2019-10-31
M
a
r
k A
b
r
a
h
am
Tests
for valid perio
d
ic
a
c
t
i
o
ns
commit
|
commitdiff
|
tree
2019-10-13
Mark Abraham
Ensure environment
v
ari
a
b
l
e u
s
e does n
o
t gi
v
e warnings
commit
|
commitdiff
|
tree
2019-10-07
Mar
k
Abr
a
h
am
Extend GPU traits class
commit
|
commitdiff
|
tree
2019-10-04
M
a
rk Abraham
Fix tha
t
tests intended for
multiple r
a
nks
r
un tha
t
wa
y
commit
|
commitdiff
|
tree
2019-10-02
Ma
r
k Abrah
a
m
Improve PME testin
g
commit
|
commitdiff
|
tree
2019-10-01
M
a
r
k Abraham
M
o
ve GPU t
a
s
k
as
s
ignment
commit
|
commitdiff
|
tree
2019-10-01
M
a
rk Abraha
m
F
i
x
i
cc war
n
i
ngs
commit
|
commitdiff
|
tree
2019-10-01
Mark
A
b
raham
Removed dep
e
ndency o
n
comm
r
e
c
o
f
m
d
run setup
commit
|
commitdiff
|
tree
2019-09-30
Mark Abraham
Make a b
u
il
d
e
r fo
r
DD
commit
|
commitdiff
|
tree
2019-09-27
Mar
k
Ab
r
aham
Improve MiMi
C
test im
p
lementat
i
on
commit
|
commitdiff
|
tree
2019-09-27
M
ark Abraham
Stop checking CU
D
A version reported b
y
n
v
c
c
commit
|
commitdiff
|
tree
2019-09-27
Mark
Abraham
Fix gro file ou
t
put
with index gr
o
ups
commit
|
commitdiff
|
tree
2019-09-27
Mark
Abrah
a
m
Add
t
ests for editconf
f
ile conversion with indexing
commit
|
commitdiff
|
tree
2019-09-27
Mark
A
braha
m
Fix gro file output with index groups
commit
|
commitdiff
|
tree
2019-09-27
Mar
k
A
braham
Remov
e
lef
t
o
ver
s
u
p
p
ort
f
or pr
e
-9
.
0 CUDA
commit
|
commitdiff
|
tree
2019-09-25
Mark Abraham
Fix log file
fla
g
output
commit
|
commitdiff
|
tree
2019-09-24
Mark Abraham
Fi
x
no-MP
I
C
U
DA build
commit
|
commitdiff
|
tree
2019-09-24
Mark Abraham
M
erge
"Merge bran
c
h rele
a
se-2019
into
m
aster"
commit
|
commitdiff
|
tree
2019-09-24
Mark Abra
h
am
Fix clan
g
unused-function w
a
rnings
commit
|
commitdiff
|
tree
2019-09-23
Ma
r
k
Abrah
a
m
F
i
xes to brok
e
n CUDA co
m
piler
flags
commit
|
commitdiff
|
tree
2019-09-23
Mark Abrah
a
m
F
ix 1D
-
1pulse su
p
p
o
rt
commit
|
commitdiff
|
tree
2019-09-20
Mark Abrah
a
m
Refacto
r
to cr
e
ate a GpuTa
s
kAssignments object
commit
|
commitdiff
|
tree
2019-09-19
Mark Abraham
U
s
e GPU halo
e
xchange only whe
n
compa
t
ible
D
D is
availab
l
e
commit
|
commitdiff
|
tree
2019-09-19
Mark Ab
r
ah
a
m
Further improve getDDGridSet
u
p
commit
|
commitdiff
|
tree
2019-09-16
Mark Abraham
Avoid s
h
ort-range GPU ope
r
a
t
ions with no work
commit
|
commitdiff
|
tree
2019-09-12
Mark Abr
a
ham
Disab
l
e
repo
r
t-methods en
d
-to
-
end test
commit
|
commitdiff
|
tree
2019-09-11
Mar
k
Abraham
Make
gmx_multisim
_
t a C++ objec
t
commit
|
commitdiff
|
tree
2019-09-11
Mark
A
braham
Fix multi
-
sim rest
a
rt han
d
ling i
n
corner c
a
ses
commit
|
commitdiff
|
tree
2019-09-10
M
ark Abraham
Avoid warning in no-mpi build
commit
|
commitdiff
|
tree
2019-09-10
Mark Abraham
Use mo
r
e RAII sem
a
ntics with
t
_co
m
mrec
commit
|
commitdiff
|
tree
2019-09-06
Mark Abraha
m
Cl
e
an
u
p commrec unifo
r
m
l
y
commit
|
commitdiff
|
tree
2019-09-05
M
a
r
k
Abraham
Upda
t
e mdru
n
te
s
t comparison infr
a
structure
commit
|
commitdiff
|
tree
2019-09-03
Mark Abraham
S
impl
i
fy energy-file compa
r
i
s
ons in tests
commit
|
commitdiff
|
tree
2019-09-02
Mark Abraham
Move init
i
alization of
c
l
F
FT
commit
|
commitdiff
|
tree
2019-08-30
Mark Abrah
a
m
Fix build
matrices
commit
|
commitdiff
|
tree
2019-08-29
Mark Abraham
More quote
s
commit
|
commitdiff
|
tree
2019-08-28
Mark Abra
h
am
Fix integration iss
u
es
commit
|
commitdiff
|
tree
2019-08-28
Mark Abraha
m
Im
p
roved usa
b
ili
t
y of
grompp b
y
r
e
j
ecting more
invalid
.
.
.
commit
|
commitdiff
|
tree
2019-08-27
Mark Abraham
Add integration tests f
o
r exac
t
r
estarts
commit
|
commitdiff
|
tree
2019-08-26
Mark Ab
r
aham
Make F
E
P rerun tests cover the i
n
tended lambda space
commit
|
commitdiff
|
tree
2019-08-26
Ma
r
k
Abraham
Conver
t
e
d
a CUDA
con
f
ig t
o
use clang host-only com
p
ilation
commit
|
commitdiff
|
tree
2019-08-26
Mar
k
Abr
a
ham
F
i
x p
a
irl
i
st bug
commit
|
commitdiff
|
tree
2019-08-23
Mar
k
Abraham
Updat
e
c
l
ang-tidy to clang v
e
rsion 8
commit
|
commitdiff
|
tree
2019-08-22
Mark
A
braham
Me
r
ge branch
r
eleas
e
-2019
commit
|
commitdiff
|
tree
2019-08-22
Mark Abra
h
am
Imp
r
ove
c
l
ang-ana
l
yzer b
u
ild ti
m
e
commit
|
commitdiff
|
tree
2019-08-22
M
a
r
k Abraham
Fi
x
release matrix
commit
|
commitdiff
|
tree
2019-08-21
Mark A
b
raha
m
Improve organ
i
zation of L
I
NCS reporting
commit
|
commitdiff
|
tree
2019-08-20
Mark Abrah
a
m
A
p
pl
y
c
l
ang
-
tidy-8
readabi
l
i
t
y-upp
e
rcas
e
-
liter
a
l-suffix
commit
|
commitdiff
|
tree
2019-08-20
Mar
k
Abra
h
am
Use
pote
n
ti
a
l-shift
a
s default modifier
commit
|
commitdiff
|
tree
2019-08-20
Mar
k
Abraham
Reduce co
s
ine acceleratio
n
quantity properly
commit
|
commitdiff
|
tree
2019-08-20
M
a
r
k A
b
raham
Fix i
s
s
ue
s
f
or c
l
ang-analyzer
-
8
commit
|
commitdiff
|
tree
next