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Improved some logic in do_force
2020-04-27
Mark Abra
h
a
m
I
m
pr
o
ved so
m
e logic in do_f
o
rce
commit
|
commitdiff
|
tree
2020-04-23
Mark Abraham
Mar
k
HWLOC cmake cach
e
variable as advan
c
ed
commit
|
commitdiff
|
tree
2020-04-21
M
ark
Abr
a
h
a
m
Fix warni
n
gs
w
it
h
clang 9
commit
|
commitdiff
|
tree
2020-04-16
Ma
r
k Abraham
Introduce
G
MX
_
USE_SI
M
D_KERNELS c
m
ake
o
p
tio
n
commit
|
commitdiff
|
tree
2020-04-14
Mark Abraham
Fix more c
l
ang warni
n
gs
commit
|
commitdiff
|
tree
2020-04-13
Mark Abraham
Fix
warnings for
no
-
m
p
i
b
u
ild
commit
|
commitdiff
|
tree
2020-04-12
Mark Ab
r
aham
Removed unused variable i
n
force t
a
ble
g
e
n
e
ration
commit
|
commitdiff
|
tree
2020-04-12
Mark Abra
h
am
Fini
s
h removing ENCAD shifts
a
nd
table ge
n
eration
commit
|
commitdiff
|
tree
2020-04-12
Mark Abraham
Update to clang-ti
d
y
-
9
commit
|
commitdiff
|
tree
2020-04-08
Mark Abr
a
h
a
m
F
ixes for
clan
g
-tidy-9
commit
|
commitdiff
|
tree
2020-04-07
Mark A
b
raham
Re
p
l
a
ce EnumOption with
Enum
e
rationArrayO
p
t
i
on
commit
|
commitdiff
|
tree
2020-03-18
Mark
A
brah
a
m
Fix unused variable in PM
E
OpenCL ker
n
el
commit
|
commitdiff
|
tree
2020-03-18
Mark Abraham
S
implify P
M
E GPU
con
s
tants
commit
|
commitdiff
|
tree
2020-03-14
Mark Abrah
a
m
M
ov
e
testing code t
o
test directo
r
y
commit
|
commitdiff
|
tree
2020-03-13
Mark Abraham
R
e
q
ui
r
e pa
d
ded ato
m
data for
P
ME GPU
commit
|
commitdiff
|
tree
2020-03-09
Mark A
b
raham
Co
n
solidat
e
PME GPU sp
l
i
ne infrastruc
t
u
re
commit
|
commitdiff
|
tree
2020-03-06
M
a
r
k Abraha
m
Simplify comp
i
ling GP
U
code
for tests
commit
|
commitdiff
|
tree
2020-03-05
Mark Abraha
m
Sim
p
l
ify
P
ME step
w
ork
l
oad
m
an
a
gemen
t
commit
|
commitdiff
|
tree
2020-03-04
Ma
r
k A
b
raham
Improve
T
PI handling
commit
|
commitdiff
|
tree
2020-02-23
M
ar
k
Abraham
R
em
o
v
e
d unused PME gathe
r
fu
n
ctionality
commit
|
commitdiff
|
tree
2020-02-18
Mark
Abraham
Added m
o
re docs
a
nd t
e
sts to En
u
m
e
r
a
ti
o
nArray
commit
|
commitdiff
|
tree
2020-01-27
Ma
r
k Abraham
Update s
o
me nbnxm ke
r
nel constant
s
to
constexpr
commit
|
commitdiff
|
tree
2020-01-27
Mark Abraham
Remove el
e
ment-s
i
z
e
member fi
e
lds
commit
|
commitdiff
|
tree
2020-01-27
Mark A
b
rah
a
m
Make
NbnxnG
p
u class wit
h
co
n
stru
c
tor
commit
|
commitdiff
|
tree
2020-01-17
Mark Abraham
Regularize nbnxm module doxygen
commit
|
commitdiff
|
tree
2020-01-16
Mark Abraha
m
Make
n
bnxm headers mo
r
e self-containe
d
commit
|
commitdiff
|
tree
2020-01-09
Mark Abraham
Clean up ewald
module inte
r
nals
commit
|
commitdiff
|
tree
2020-01-09
Mark Abra
h
am
Split
l
i
nes with
m
any copyright years
commit
|
commitdiff
|
tree
2019-12-31
Mark Abraham
A
v
oid 3
8
6
O
3 codegen bug even mo
r
e
commit
|
commitdiff
|
tree
2019-12-30
Mark Ab
r
ah
a
m
Tests
t
hat verify seri
a
lizer beha
v
iour
s
commit
|
commitdiff
|
tree
2019-12-30
Mark Abraham
Rem
o
ve use of
tuple in LIN
C
S code for GPU
imp
l
ementati
o
n
commit
|
commitdiff
|
tree
2019-12-28
Mar
k
Abra
h
am
Remove
G
MX
_
C
YCLECOUNTERS
commit
|
commitdiff
|
tree
2019-12-28
Mark Abraham
Merge "Merg
e
origin/
r
elease-2019
into rele
a
se
-
2020
.
.
.
commit
|
commitdiff
|
tree
2019-12-28
Mark Abrah
a
m
R
e
move
s
upport
f
or ARMv
7
commit
|
commitdiff
|
tree
2019-12-28
Ma
r
k A
b
rah
a
m
Sto
p
testing ARMv7
commit
|
commitdiff
|
tree
2019-12-17
M
a
rk Abraha
m
Fi
x
that tests intended
for mu
l
tipl
e
r
a
nks run that way
commit
|
commitdiff
|
tree
2019-12-14
Mark Abraha
m
Simplify gm
x
a
pi RPATH h
a
n
dling
commit
|
commitdiff
|
tree
2019-12-12
Mark Abra
h
am
Merge "Merge branch 'origin/release
-
20
2
0' into ma
s
ter"
commit
|
commitdiff
|
tree
2019-12-11
Mark Abrah
a
m
Docu
m
ent DOMAINDEC
O
M
P(cr) co
r
rectly
commit
|
commitdiff
|
tree
2019-12-10
Mark
Abra
h
am
S
i
mplify gm
x
api RP
A
TH handl
i
ng
commit
|
commitdiff
|
tree
2019-12-06
Mark Abraham
Avo
i
d 386
O3
c
odegen bug
commit
|
commitdiff
|
tree
2019-12-06
Mark Abraham
P
rovide
mor
e
f
e
e
d
back when
liste
d
f
o
r
c
es
tests fail
commit
|
commitdiff
|
tree
2019-12-04
Mark Abr
a
ham
Added O
p
enCL build to
r
elease
m
a
t
rix
commit
|
commitdiff
|
tree
2019-12-04
M
a
r
k A
b
raham
Remove
d
unne
c
essary l
i
nk_director
i
es command
fo
r
gtest
commit
|
commitdiff
|
tree
2019-12-01
Mark Abra
h
am
Further impr
o
ve
t
as
k
a
s
sign
m
ent exce
p
tion handling
commit
|
commitdiff
|
tree
2019-11-29
Mark Abraham
M
e
rge
b
r
a
nch release-2019 into release-2020
commit
|
commitdiff
|
tree
2019-11-27
Mark Abrah
a
m
D
i
s
a
b
le G
P
U PME-PP communic
a
t
i
o
n with
m
drun -p
m
efft c
p
u
commit
|
commitdiff
|
tree
2019-11-26
Mark
Abraham
Improve handling
o
f
t
ask-
a
ssign
m
en
t
exception
s
commit
|
commitdiff
|
tree
2019-11-26
Mark A
b
r
a
ham
R
elax tolerance for bd tests
commit
|
commitdiff
|
tree
2019-11-21
Mark A
b
raham
M
erge br
a
nch
release-2020
commit
|
commitdiff
|
tree
2019-11-21
Mark Abraham
New cool q
u
ote
commit
|
commitdiff
|
tree
2019-11-20
Mark A
b
ra
h
a
m
Quiet uninitia
l
ized variable
w
arnin
g
wit
h
c
lan
g
9
commit
|
commitdiff
|
tree
2019-11-19
M
a
rk Abraham
Updated release notes for CODATA update
commit
|
commitdiff
|
tree
2019-11-16
Mar
k
Ab
r
aham
Relaxed listed force
s
test tolerances
commit
|
commitdiff
|
tree
2019-11-16
Mark Ab
r
ah
a
m
St
o
p
te
s
ting that h
w
loc cache-size detecti
o
n works
.
.
.
commit
|
commitdiff
|
tree
2019-10-31
Mar
k
Abr
a
ham
Tests
f
or
valid p
e
ri
o
dic a
c
tions
commit
|
commitdiff
|
tree
2019-10-13
Mar
k
Abraham
Ensure envir
o
nment va
r
iable u
s
e does not give war
n
ings
commit
|
commitdiff
|
tree
2019-10-07
Mark Abra
h
am
Extend GPU trai
t
s class
commit
|
commitdiff
|
tree
2019-10-04
Ma
r
k
Abrah
a
m
Fix
t
hat te
s
ts int
e
nded for
multipl
e
ranks run t
h
at
w
a
y
commit
|
commitdiff
|
tree
2019-10-02
Mark Abraham
Improve PME test
i
ng
commit
|
commitdiff
|
tree
2019-10-01
Mark Abraham
Move GPU task assignment
commit
|
commitdiff
|
tree
2019-10-01
Ma
r
k A
b
raham
F
ix icc warnin
g
s
commit
|
commitdiff
|
tree
2019-10-01
M
ark Abraham
Removed de
p
e
n
den
c
y on commre
c
of mdrun setup
commit
|
commitdiff
|
tree
2019-09-30
Mark A
b
raham
M
a
ke a builder for DD
commit
|
commitdiff
|
tree
2019-09-27
Ma
r
k Abraha
m
Improve
Mi
M
i
C
test
impl
e
me
n
tatio
n
commit
|
commitdiff
|
tree
2019-09-27
Mar
k
Abraham
Sto
p
checking
C
UD
A
versio
n
reported by nvcc
commit
|
commitdiff
|
tree
2019-09-27
Mark Abrah
a
m
Fix g
r
o file o
u
t
p
u
t with index groups
commit
|
commitdiff
|
tree
2019-09-27
Mark A
b
raham
Add tests for editconf f
i
le con
v
ersion
w
ith indexing
commit
|
commitdiff
|
tree
2019-09-27
Ma
r
k Ab
r
a
ham
Fi
x
gro file
outp
u
t with in
d
ex gro
u
ps
commit
|
commitdiff
|
tree
2019-09-27
Ma
r
k Abraham
Remove
leftover s
u
ppo
r
t for
pre-9
.
0
CU
D
A
commit
|
commitdiff
|
tree
2019-09-25
M
a
rk
A
braham
Fix log file
flag output
commit
|
commitdiff
|
tree
2019-09-24
Mark
A
brah
a
m
Fix no-
M
P
I
CUDA buil
d
commit
|
commitdiff
|
tree
2019-09-24
M
ark Abraha
m
Mer
g
e "Merge br
a
nch
r
elease-2019 into master"
commit
|
commitdiff
|
tree
2019-09-24
Mark Abraham
Fix
c
l
ang
unused-function warnin
g
s
commit
|
commitdiff
|
tree
2019-09-23
Mark Abraham
Fixes to
b
roken
CUDA
compiler flags
commit
|
commitdiff
|
tree
2019-09-23
Mark Ab
r
ah
a
m
Fix 1D-1
p
ul
s
e supp
o
rt
commit
|
commitdiff
|
tree
2019-09-20
Ma
r
k Abraha
m
Refa
c
tor t
o
creat
e
a GpuT
a
s
kAss
i
gn
m
e
n
ts object
commit
|
commitdiff
|
tree
2019-09-19
Ma
r
k
Abraham
Use GPU hal
o
exchange
o
n
ly wh
e
n compatible
DD is availabl
e
commit
|
commitdiff
|
tree
2019-09-19
M
ark
A
braha
m
F
u
rther improve
getD
D
GridSetup
commit
|
commitdiff
|
tree
2019-09-16
Mark
A
br
a
ham
Avoid sho
r
t-rang
e
GPU operat
i
ons
with no work
commit
|
commitdiff
|
tree
2019-09-12
M
ark A
b
raham
Disable report
-
m
e
thods end-to-end test
commit
|
commitdiff
|
tree
2019-09-11
Mark Abra
h
a
m
Make
g
mx_multisim
_
t
a
C+
+
obj
e
ct
commit
|
commitdiff
|
tree
2019-09-11
Mark Abraham
F
ix multi-sim r
e
start
h
andl
i
ng
i
n
corn
e
r
cases
commit
|
commitdiff
|
tree
2019-09-10
Mark Abraham
Avoid
w
arnin
g
in n
o
-mpi build
commit
|
commitdiff
|
tree
2019-09-10
Mark Abraham
Use more RAII semant
i
cs with t_commrec
commit
|
commitdiff
|
tree
2019-09-06
Mar
k
Ab
r
a
h
a
m
Clea
n
up com
m
rec uniformly
commit
|
commitdiff
|
tree
2019-09-05
Mark
A
b
raham
Upd
a
te m
d
run test compar
i
son
infrastructure
commit
|
commitdiff
|
tree
2019-09-03
Mark Abraham
Si
m
plify
e
ne
r
gy-
f
ile
c
omparison
s
in t
e
sts
commit
|
commitdiff
|
tree
2019-09-02
Mark Ab
r
aham
Move initia
l
i
z
ation of c
l
FFT
commit
|
commitdiff
|
tree
2019-08-30
Mark Abraham
F
i
x build
m
atr
i
ces
commit
|
commitdiff
|
tree
2019-08-29
M
a
r
k Abr
a
ham
More quot
e
s
commit
|
commitdiff
|
tree
2019-08-28
M
a
rk Abrah
a
m
Fix integ
r
a
ti
o
n issues
commit
|
commitdiff
|
tree
2019-08-28
M
a
rk Abr
a
ham
I
m
proved usability of
g
rompp b
y
rejecting more inval
i
d
.
.
.
commit
|
commitdiff
|
tree
2019-08-27
Mark Abrah
a
m
A
d
d integ
r
ation
tests
f
o
r
exact restarts
commit
|
commitdiff
|
tree
2019-08-26
Mark Abraham
Ma
k
e FEP rerun tests cover the intend
e
d lambda space
commit
|
commitdiff
|
tree
2019-08-26
Mark Abraham
Con
v
ert
e
d a
CUDA config to use clang hos
t
-only
c
o
mpil
a
ti
o
n
commit
|
commitdiff
|
tree
2019-08-26
Mark
A
b
r
aham
Fix pairlist bug
commit
|
commitdiff
|
tree
2019-08-23
Mark Abraha
m
U
pda
t
e clang-tidy to
clang
version 8
commit
|
commitdiff
|
tree
2019-08-22
Mark Abraham
Me
r
ge branch release-2019
commit
|
commitdiff
|
tree
2019-08-22
Mark Abraha
m
Impr
o
ve cl
a
ng-analyzer build
t
ime
commit
|
commitdiff
|
tree
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