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Use std::vector for checkpoint outputfiles
2018-02-14
Mark Abraham
Use
std::vector for checkpoint outputfile
s
commit
|
commitdiff
|
tree
2018-02-13
Mark Abraham
S
e
p
ar
a
te
m
ult
i
sim from commrec
commit
|
commitdiff
|
tree
2018-02-12
M
a
r
k Abraham
Remov
e
c
o
mmrec
from hardware
d
etection
commit
|
commitdiff
|
tree
2018-02-12
Mark Abraham
Analyse t
h
reads
on node before
se
t
t
ing aff
i
n
i
ti
e
s
commit
|
commitdiff
|
tree
2018-02-12
Ma
r
k Ab
r
aham
Fix reading old
f
or
c
e fie
l
d
f
iles
commit
|
commitdiff
|
tree
2018-02-09
Mark Abraham
M
e
rge bra
n
ch release-2018
commit
|
commitdiff
|
tree
2018-02-08
M
a
r
k Abraham
Use more port
a
ble python
s
he
b
angs
commit
|
commitdiff
|
tree
2018-02-08
Ma
r
k
Abraham
Merge "M
e
rge branch
r
elease-2016 into re
l
eas
e
-2018
.
.
.
commit
|
commitdiff
|
tree
2018-02-08
M
a
rk Abra
h
am
Merge bra
n
ch rele
a
s
e-2016 i
n
t
o release-2018
commit
|
commitdiff
|
tree
2018-02-08
Ma
r
k Abraham
Merge "Mer
g
e
branc
h
'release-2018'
i
nto
m
a
s
ter"
commit
|
commitdiff
|
tree
2018-02-06
Mark Abr
a
ham
Pr
e
vent log file
energy averag
e
p
r
inting div
i
d
ing b
y
.
.
.
commit
|
commitdiff
|
tree
2018-02-06
Ma
r
k Abraham
Use isf
i
nite
unambiguously
commit
|
commitdiff
|
tree
2018-01-30
Mar
k
Ab
r
a
h
am
Replace macr
o
s for m
u
lt
i
-sim
commit
|
commitdiff
|
tree
2018-01-30
Mark Abraham
Update GoogleT
e
st to 1
.
8
.
0
commit
|
commitdiff
|
tree
2018-01-27
Mark Abraham
Re
m
ove unused declara
t
ion
commit
|
commitdiff
|
tree
2018-01-25
Ma
r
k Abraham
R
em
o
v
e unused fields
o
f t_commre
c
commit
|
commitdiff
|
tree
2018-01-25
Mark Abraha
m
Reduced inclu
d
es of comm
o
n he
a
ders i
n
headers
commit
|
commitdiff
|
tree
2018-01-25
M
ark
A
b
raham
Removed
m
d
r
un
-mu
l
ti
commit
|
commitdiff
|
tree
2018-01-24
Mark Abrah
a
m
Ch
a
nge multi-sim te
s
t
s to use -multid
i
r
commit
|
commitdiff
|
tree
2018-01-24
Mark Abraham
R
emove
g
mx_inl
i
ne
commit
|
commitdiff
|
tree
2018-01-24
Ma
r
k Ab
r
aham
Teach i
n
clud
e
sorte
r
to
igno
r
e cmake-t
e
s
t
files
commit
|
commitdiff
|
tree
2018-01-24
Ma
r
k Abraham
Move Windows icc config to
p
os
t
-submit tes
t
ing
commit
|
commitdiff
|
tree
2018-01-24
Mark Ab
r
a
h
am
Replace
g
mx_
b
ool with bool in bi
t
mask functio
n
s
commit
|
commitdiff
|
tree
2018-01-23
M
ark Abraham
Remove su
p
port for implic
i
t solvation
commit
|
commitdiff
|
tree
2018-01-23
Mark Abraham
Remo
v
e topology support for
implicit
s
o
lvatio
n
commit
|
commitdiff
|
tree
2018-01-23
Mark Abraham
Prelimina
r
y cle
a
n
u
p b
e
fore removi
n
g
ifdef c
p
lusp
l
us
commit
|
commitdiff
|
tree
2018-01-19
Mark
A
br
a
h
am
Merge "Merge branch
'release-2018' into master"
commit
|
commitdiff
|
tree
2018-01-19
Mark Abraham
Add dev
-
guide
docs
fo
r
automat
i
c
u
pdate of regre
s
siontests
commit
|
commitdiff
|
tree
2018-01-19
Mar
k
Abrah
a
m
Fixes for iss
u
es found
b
y clang 6
commit
|
commitdiff
|
tree
2018-01-18
Mark Abraham
B
u
mp version nu
m
b
e
rs for
2019 development
commit
|
commitdiff
|
tree
2018-01-18
Mark Abraham
R
emove support for BlueGe
n
e
commit
|
commitdiff
|
tree
2018-01-18
Mark Abraham
Por
t
thread-
M
PI t
o
c
o
mpile as C++
commit
|
commitdiff
|
tree
2018-01-16
M
a
rk Abraham
Merge "Merge release
-
2018 int
o
master"
commit
|
commitdiff
|
tree
2018-01-11
M
ark Ab
r
aha
m
R
e
mov
e
contrib dir
e
c
t
ory
commit
|
commitdiff
|
tree
2018-01-11
Mark A
b
r
a
h
a
m
Bum
p
ed ver
s
ion fo
r
next patch release
commit
|
commitdiff
|
tree
2018-01-11
Mark Abrah
a
m
Versio
n
2018
commit
|
commitdiff
|
tree
2018-01-11
Mark Ab
r
aham
A
n
nou
n
ce in user log files
t
h
at
fea
t
ures are
d
epreca
t
ed
.
commit
|
commitdiff
|
tree
2018-01-10
Mark
Ab
r
aham
Fix automat
e
d GPU ID
a
ssignment
commit
|
commitdiff
|
tree
2018-01-10
Mark Abraham
Add r
e
l
e
a
se note
s
to
sourc
e
r
e
p
o
commit
|
commitdiff
|
tree
2018-01-10
Mark A
b
ra
h
am
H
a
n
d
le
err
o
n
eous command line args better
commit
|
commitdiff
|
tree
2018-01-09
Mark A
b
raham
D
e
a
ctivate autos
e
lect of P
M
E o
n
GPU on separate rank
commit
|
commitdiff
|
tree
2018-01-09
Mark Abraham
C
l
ean up user g
u
ide for release
commit
|
commitdiff
|
tree
2018-01-09
Mar
k
Abraham
Merge branch r
e
l
e
a
se-2016 into release-2018
commit
|
commitdiff
|
tree
2018-01-05
Mark Abraham
Remove FindCUDA from
s
ource tarball
commit
|
commitdiff
|
tree
2018-01-04
Mar
k
Abr
a
ham
Merge bra
n
ch
release-20
1
8
commit
|
commitdiff
|
tree
2018-01-04
Mark Abraha
m
Ad
d
test confi
g
o
f GPU build o
n
slave
w
ithout GPU
commit
|
commitdiff
|
tree
2018-01-03
Mark Abraham
Add c
o
ol quo
t
e
commit
|
commitdiff
|
tree
2018-01-03
Mark Ab
r
aham
Fix
d
u
p
l
i
cate warning
commit
|
commitdiff
|
tree
2018-01-02
M
ark Ab
r
aham
F
ix membed by calling
t
he proper mtop
finalizatio
n
.
.
.
commit
|
commitdiff
|
tree
2017-12-30
Mark Abraham
First release cand
i
date for version 2018
commit
|
commitdiff
|
tree
2017-12-29
Mark Abraham
Separate
can
D
etectGpus
a
n
d
findGpus futher, and fix
.
.
.
commit
|
commitdiff
|
tree
2017-12-27
Mark Abr
a
ham
Silence POWER8 compi
l
er
w
a
rn
i
n
g
s
commit
|
commitdiff
|
tree
2017-12-22
Mark Abraham
Merge bra
n
ch
re
l
ease-2016 into re
l
ease-2018
commit
|
commitdiff
|
tree
2017-12-21
Mark Abraham
Me
r
ge
b
ranch release-5-1 into rele
a
se-2016
commit
|
commitdiff
|
tree
2017-12-21
Mark Abra
h
am
B
u
m
p minor versi
o
n
f
o
r theoretical n
e
w relea
s
e
commit
|
commitdiff
|
tree
2017-12-21
Mark
Abrah
a
m
Update double-precision test
c
onfigurations
commit
|
commitdiff
|
tree
2017-12-21
M
ark
A
braha
m
Vers
i
on 5
.
1
.
5
commit
|
commitdiff
|
tree
2017-12-20
Mark A
b
raham
Use new defaultRealTo
l
erance() to stabil
i
se some tests
commit
|
commitdiff
|
tree
2017-12-20
Mark Abr
a
ham
Merge "Merg
e
branch r
e
l
e
a
se-2016 into release-2018
.
.
.
commit
|
commitdiff
|
tree
2017-12-20
M
a
rk Abraham
Merge branch relea
s
e-2
0
16 into rele
a
se-2018
commit
|
commitdiff
|
tree
2017-12-19
Mark A
b
raham
Thi
r
d beta release of 2
0
18
commit
|
commitdiff
|
tree
2017-12-19
M
ark A
b
raham
F
i
x table
te
s
ts and improve
table
construction
commit
|
commitdiff
|
tree
2017-12-15
Mark Abr
a
ham
M
a
k
e O
p
enCL im
p
lementation of gpu_u
t
ils tests conform
commit
|
commitdiff
|
tree
2017-12-14
Mark Abr
a
ham
Avoid con
f
using message at end of n
o
n
-dyn
a
mic
a
l runs
commit
|
commitdiff
|
tree
2017-12-14
Mark Abraham
Fi
x
re
t
u
r
n v
a
lue
s
of f
r
ame-readin
g
functions
commit
|
commitdiff
|
tree
2017-12-14
Mark Ab
r
aham
Mak
e
AVX
-
512
C
Make
de
t
ction wor
k
commit
|
commitdiff
|
tree
2017-12-14
Mark Abraham
Me
r
ge
"
M
e
rge bra
n
ch
r
e
lease
-
2016 into relea
s
e-2
0
18
.
.
.
commit
|
commitdiff
|
tree
2017-12-12
Mark Abraham
Improve grompp
m
i
s
s
i
ng-pa
r
ameters error message
commit
|
commitdiff
|
tree
2017-12-12
Mark Abraham
Merge br
a
nch release-2016 into release-2018
commit
|
commitdiff
|
tree
2017-12-11
Mark
Abraham
Second beta
releas
e
of
2
018
commit
|
commitdiff
|
tree
2017-12-11
Mark
Abraham
Leave NV
M
L
use off by defaul
t
commit
|
commitdiff
|
tree
2017-12-11
Mark A
b
raha
m
Check fo
r
GPU dete
c
tio
n
support b
e
fore detecting
commit
|
commitdiff
|
tree
2017-12-11
Ma
r
k A
b
raham
Con
s
ume any e
r
r
o
r produ
c
e
d duri
n
g GPU detecti
o
n
commit
|
commitdiff
|
tree
2017-12-11
M
a
rk Abraham
Avoid
sig
n
ed-overflo
w
warning with gcc 7
commit
|
commitdiff
|
tree
2017-12-11
Mark A
b
ra
h
am
Remove SI
M
D shift operators
commit
|
commitdiff
|
tree
2017-12-08
Mar
k
Abraham
R
efine ulp tolera
n
ces for some m
o
r
e
ewald tests
commit
|
commitdiff
|
tree
2017-12-05
Mark A
b
raham
F
i
x
mdrun -nb auto -pme auto
when GPUs are
ab
s
en
t
commit
|
commitdiff
|
tree
2017-12-05
Mark Abrah
a
m
Update testing
t
o include cmake
3
.
10
.
0
commit
|
commitdiff
|
tree
2017-12-04
Mark Abraham
Fix fr
e
e_gpu
commit
|
commitdiff
|
tree
2017-12-04
Mark Abraham
Fix unus
e
d var
i
ables in CPU prun
i
ng kernels
commit
|
commitdiff
|
tree
2017-12-04
Mark
A
braham
Merge branch release-
2
01
6
i
nto r
e
lea
s
e-2018
commit
|
commitdiff
|
tree
2017-12-03
Mark Abraham
Fix fft5d pinning
commit
|
commitdiff
|
tree
2017-11-28
M
a
rk Abraha
m
GROMACS
2
018 fir
s
t bet
a
release
commit
|
commitdiff
|
tree
2017-11-24
Mark Ab
r
aham
Update devel
o
p
e
r guide
commit
|
commitdiff
|
tree
2017-11-24
Ma
r
k
A
braham
Activa
t
e PME on GP
U
s
commit
|
commitdiff
|
tree
2017-11-24
Mark Abr
a
ham
Se
p
arate mana
g
ement of GPU contexts
f
rom modules
commit
|
commitdiff
|
tree
2017-11-24
Mark Abraha
m
A
dd
P
M
E
integration te
s
t
commit
|
commitdiff
|
tree
2017-11-24
Mark Abr
a
ham
E
xtend
task assignment code
commit
|
commitdiff
|
tree
2017-11-21
M
a
rk Abraham
U
s
e much less Pa
d
ded
R
VecVector and mor
e
ArrayRef of
.
.
.
commit
|
commitdiff
|
tree
2017-11-21
Mark
A
bra
h
am
Support
p
i
n
ning in HostAllocator
commit
|
commitdiff
|
tree
2017-11-20
Mark Abraham
Fix
n
ightly
m
atrix config
commit
|
commitdiff
|
tree
2017-11-19
Mark
A
brah
a
m
Fix FindCUDA
.
cm
a
ke
for -Wundef
commit
|
commitdiff
|
tree
2017-11-17
M
a
rk Abraham
Use HostAllocationPolicy for chargeA
commit
|
commitdiff
|
tree
2017-11-17
Mark Abraham
Add checkin
g
func
t
ion for whether a b
u
f
fer is pinned
commit
|
commitdiff
|
tree
2017-11-17
M
a
r
k Abraham
Improve hand
l
ing of PME
GPU fo
r
c
e
b
u
ffer
commit
|
commitdiff
|
tree
2017-11-10
Mark Abraham
Import cmake Modules/FindCUDA
.
cmake
commit
|
commitdiff
|
tree
2017-11-09
M
ark Abraham
Prepared
t
_mda
t
oms for using vector
commit
|
commitdiff
|
tree
2017-11-09
Mark Abr
a
ha
m
Intro
d
uce H
o
stAllocationPoli
c
y
commit
|
commitdiff
|
tree
2017-11-07
M
ark Abra
h
am
R
e
for
m
gm
x
_pme_pp
alloc a
n
d us
e
vector
commit
|
commitdiff
|
tree
2017-11-07
M
a
rk
Abraham
Introd
u
ce gmxopencl
.
h
commit
|
commitdiff
|
tree
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