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Second beta release of 2018
2017-12-11
Mark Abraham
Second beta r
e
le
a
se of 2018
commit
|
commitdiff
|
tree
2017-12-11
Mark Abraham
Leave NVML use off
b
y de
f
ault
commit
|
commitdiff
|
tree
2017-12-11
Mark Ab
r
a
ham
C
heck for GPU detectio
n
support bef
o
re detecting
commit
|
commitdiff
|
tree
2017-12-11
Ma
r
k
A
braham
C
onsume
a
ny error
produced du
r
in
g
GPU detection
commit
|
commitdiff
|
tree
2017-12-11
Mark Abraham
Avoid signed-overflow war
n
ing with gc
c
7
commit
|
commitdiff
|
tree
2017-12-11
Mark
A
brah
a
m
Re
m
ove SIMD shift
operator
s
commit
|
commitdiff
|
tree
2017-12-08
Ma
r
k Abraham
R
efine ulp tolerances f
o
r some more ew
a
ld tests
commit
|
commitdiff
|
tree
2017-12-05
Mark A
b
raham
Fix mdrun -
n
b auto
-pme auto when GPU
s
a
r
e abs
e
n
t
commit
|
commitdiff
|
tree
2017-12-05
Mark Abra
h
am
U
p
da
t
e testing to include c
m
ake 3
.
1
0
.
0
commit
|
commitdiff
|
tree
2017-12-04
Mark Abraham
Fi
x
f
r
e
e_
g
pu
commit
|
commitdiff
|
tree
2017-12-04
M
ark Abraham
F
ix
u
nused variabl
e
s in CPU pruning
ker
n
els
commit
|
commitdiff
|
tree
2017-12-04
Mark Abraham
M
erge branch rele
a
se-2016 into rel
e
ase-201
8
commit
|
commitdiff
|
tree
2017-12-03
Mark A
b
ra
h
am
Fix f
f
t5d
p
inning
commit
|
commitdiff
|
tree
2017-11-28
Mark Abraham
GROMA
C
S 2018 first beta release
commit
|
commitdiff
|
tree
2017-11-24
M
a
rk Abraham
Upda
t
e d
e
veloper guide
commit
|
commitdiff
|
tree
2017-11-24
Mark A
b
raham
Activate
P
ME o
n
GPUs
commit
|
commitdiff
|
tree
2017-11-24
Mark Abrah
a
m
Sep
a
rate m
a
nagement o
f
GPU context
s
from modules
commit
|
commitdiff
|
tree
2017-11-24
Mark Abraham
Add PME integration
t
est
commit
|
commitdiff
|
tree
2017-11-24
Mark Ab
r
aham
Ext
e
nd task assign
m
ent c
o
de
commit
|
commitdiff
|
tree
2017-11-21
Mark Abr
a
ham
U
s
e much less PaddedR
V
e
cVec
t
or and more ArrayRef of
.
.
.
commit
|
commitdiff
|
tree
2017-11-21
Mark
Ab
r
aham
Support pinni
n
g in
H
ostAllo
c
ator
commit
|
commitdiff
|
tree
2017-11-20
Mark Ab
r
a
h
am
Fix
nightl
y
matr
i
x
co
n
fig
commit
|
commitdiff
|
tree
2017-11-19
Mark Abraham
F
i
x F
i
nd
C
U
D
A
.
cmake
for
-
Wundef
commit
|
commitdiff
|
tree
2017-11-17
Mark A
b
raham
Use Hos
t
AllocationPolic
y
for chargeA
commit
|
commitdiff
|
tree
2017-11-17
Mark Abraham
Add che
c
king function for whether a buffer
i
s pinn
e
d
commit
|
commitdiff
|
tree
2017-11-17
Mark
A
braham
Impr
o
ve handling of PME GPU force bu
f
fer
commit
|
commitdiff
|
tree
2017-11-10
Mark Abraha
m
Impo
r
t
c
make Modules/Fi
n
dCUDA
.
cmake
commit
|
commitdiff
|
tree
2017-11-09
Mark Abraham
Pr
e
pared t_mdatoms for
u
sing vector
commit
|
commitdiff
|
tree
2017-11-09
Ma
r
k
A
brah
a
m
In
t
r
o
duce HostAllocationPolicy
commit
|
commitdiff
|
tree
2017-11-07
Ma
r
k Abraham
Reform gmx_pme_pp
alloc and use vecto
r
commit
|
commitdiff
|
tree
2017-11-07
Mar
k
Abraham
Introduce
gmxopencl
.
h
commit
|
commitdiff
|
tree
2017-11-07
Mark Ab
r
aham
Test cla
n
g
on ARM in nightly mat
r
ix
commit
|
commitdiff
|
tree
2017-11-07
Ma
r
k Abraham
I
mprove PME inclu
d
es
commit
|
commitdiff
|
tree
2017-11-03
Ma
r
k
A
braham
M
e
r
ge
"
Mer
g
e branch release-2016"
commit
|
commitdiff
|
tree
2017-11-02
M
ark Ab
r
aha
m
Merge branch release-
2
016
commit
|
commitdiff
|
tree
2017-11-01
Mar
k
Abra
h
am
F
ix thr
e
ad-MPI rank cho
i
ce
for
o
rien
t
ation restraints
commit
|
commitdiff
|
tree
2017-11-01
Mark
Ab
r
aham
Improv
e
handling of GPU IDs
commit
|
commitdiff
|
tree
2017-10-31
Mark
A
b
r
aham
U
pdate treatme
n
t
of
GPU compatibility
d
ata
structure
commit
|
commitdiff
|
tree
2017-10-30
Mark Abr
a
ham
Fix
and update hw_info
commit
|
commitdiff
|
tree
2017-10-27
Mark Abraha
m
Fix hw
det
e
ction
mor
e
commit
|
commitdiff
|
tree
2017-10-26
Mark
A
br
a
h
am
Make release matrix work again
commit
|
commitdiff
|
tree
2017-10-26
Ma
r
k Abraham
N
e
w quote
commit
|
commitdiff
|
tree
2017-10-25
Mark Abraham
Teach t
h
e
c
opyright checker about template
.
cpp
commit
|
commitdiff
|
tree
2017-10-20
Mark Abraham
Clarify d
o
c
s for Fmax in EM
commit
|
commitdiff
|
tree
2017-10-20
M
a
rk Abraham
Merge branch release
-
2016
commit
|
commitdiff
|
tree
2017-10-16
Mark A
b
raham
Merge branc
h
release-2016
commit
|
commitdiff
|
tree
2017-10-13
Mar
k
Abraham
Updat
e
tests for C++11
c
omp
i
le
r
and
st
a
ndard library
commit
|
commitdiff
|
tree
2017-10-13
M
a
rk Abrah
a
m
F
i
x
c
p
u
info on c
l
ang + non-x86
commit
|
commitdiff
|
tree
2017-10-11
Mark A
b
raham
Introduced hea
d
er for
com
m
unication t
o
/from PME
ranks
commit
|
commitdiff
|
tree
2017-10-11
Mark
A
b
r
a
ham
C
l
e
a
ned up ewaldcoeff
for PME-o
n
l
y
ranks
commit
|
commitdiff
|
tree
2017-10-11
Mark Abraham
Use clang-5
in
J
enkins
commit
|
commitdiff
|
tree
2017-10-07
Mark Abra
h
a
m
Tell cppcheck
t
hat
.
cp
p
a
n
d
.
cu files
are
c
++
commit
|
commitdiff
|
tree
2017-10-05
Mark Abraham
Continue removing -nb
g
p
u_cpu
commit
|
commitdiff
|
tree
2017-10-04
Mark Abraham
Enable group-sch
e
me S
I
MD
with GMX
_
SIMD=AVX2_1
2
8
commit
|
commitdiff
|
tree
2017-10-03
Mark
A
braham
Intro
d
uce
and use AlignedAllo
c
ationPoli
c
y
commit
|
commitdiff
|
tree
2017-09-19
Mark Abra
h
am
Update testing matrices to test wit
h
(
latest) icc-18
commit
|
commitdiff
|
tree
2017-09-17
Mar
k
Abrah
a
m
Merge branch release-2016
commit
|
commitdiff
|
tree
2017-09-15
Mark
Abraham
Expre
s
s
intent of matrix release build
t
ypes expli
c
i
t
ly
commit
|
commitdiff
|
tree
2017-09-15
Mark Abraha
m
Bumped patch
version for
n
e
x
t releas
e
commit
|
commitdiff
|
tree
2017-09-15
Mark
Ab
r
aham
V
e
rsion 2016
.
4
commit
|
commitdiff
|
tree
2017-09-14
Ma
r
k Abra
h
am
Form taskassignm
e
nt
m
o
dule
commit
|
commitdiff
|
tree
2017-09-14
Mark Abraham
Fix co
m
pat modul
e
defin
i
tion
commit
|
commitdiff
|
tree
2017-09-12
Mar
k
Abraham
Merge
branch release-20
1
6
commit
|
commitdiff
|
tree
2017-09-07
Mark
Abraha
m
Introduce type-safe
G
P
U
emulation var
i
ables
commit
|
commitdiff
|
tree
2017-09-07
Mark
A
braham
Ena
b
le group-scheme SIMD kernels
o
n recent AV
X
extensions
commit
|
commitdiff
|
tree
2017-09-06
Mark
Abr
a
ham
Prepare Verlet scheme
l
ater i
n
runner
commit
|
commitdiff
|
tree
2017-09-05
Mark Abraham
F
i
x
e
s fo
r
Solari
s
commit
|
commitdiff
|
tree
2017-09-05
M
ark Abraham
Fix
u
se of GP
U
information for thread-MPI setup
commit
|
commitdiff
|
tree
2017-09-03
Mark A
b
rah
a
m
Fi
x
compil
e
r flags
for using MKL
commit
|
commitdiff
|
tree
2017-09-03
Mark Abraham
Merge
branch
r
el
e
a
se
-
5-1 into release-2016
commit
|
commitdiff
|
tree
2017-08-25
Mark Abraham
Fi
x
fla
t
-bott
o
med posit
i
on
r
estr
a
ints with multiple
.
.
.
commit
|
commitdiff
|
tree
2017-08-23
Mar
k
Ab
r
aham
Stopped chec
k
point
i
nfl
u
e
ncing
p
a
ralle
l
ism
setup
commit
|
commitdiff
|
tree
2017-08-22
Mark Abraham
Run GPU d
e
tection even for mdrun -
n
b cpu
commit
|
commitdiff
|
tree
2017-08-22
M
a
rk Abraha
m
Fixe
d
thread-MPI
wit
h
non-
d
efault -npme
commit
|
commitdiff
|
tree
2017-08-22
Mark Abrah
a
m
Fix m
i
s
s
i
ng declaration of G
M
X_UNUSED_VALUE
commit
|
commitdiff
|
tree
2017-08-22
Mark
Abraham
M
e
rge branch relea
s
e-2016
commit
|
commitdiff
|
tree
2017-08-21
Mark Abraham
M
o
v
ed increa
s
e_nstlist
(
)
to nbnxn_t
u
ning
.
h
commit
|
commitdiff
|
tree
2017-08-21
Ma
r
k Abraham
F
i
x
c
ompilation
i
s
sues
with ARM SIMD
commit
|
commitdiff
|
tree
2017-08-17
Mark Abraha
m
Re
p
lace c
o
n
sis
t
ency checki
n
g with
assert
i
on
commit
|
commitdiff
|
tree
2017-08-16
Mark Abrah
a
m
P
a
rse user-su
p
p
l
ied GPU t
a
s
k ass
i
gnme
n
t only
w
hen needed
commit
|
commitdiff
|
tree
2017-08-16
M
ark Abra
h
am
Remove duplicat
e
G
P
U non-u
s
age hint
commit
|
commitdiff
|
tree
2017-08-16
Mark Abraham
Moved loggin
g
functi
o
nal
i
t
y into G
P
U usa
g
e report
commit
|
commitdiff
|
tree
2017-08-15
Mark A
b
raham
Me
r
g
e
branch
release-
5
-1
i
nto release-2016
commit
|
commitdiff
|
tree
2017-08-15
Mark A
b
raham
Fi
x
val
u
e of Ewald shift
commit
|
commitdiff
|
tree
2017-08-10
M
a
rk Abraham
C
l
arify data flow in G
P
U task assignment
commit
|
commitdiff
|
tree
2017-08-07
Mark Abraham
Fix
in
c
lude dependency f
o
r
getenv
commit
|
commitdiff
|
tree
2017-08-07
Mark A
b
raham
Simplified
h
andling o
f
GPU
device ID
s
commit
|
commitdiff
|
tree
2017-08-06
Mark Abraham
S
implify resource-division e
f
ficiency check
commit
|
commitdiff
|
tree
2017-08-06
M
ark A
b
raham
Split pr
i
nth
a
rdware from
detect
h
ard
w
a
r
e
commit
|
commitdiff
|
tree
2017-08-06
Mark A
b
raham
Decouple task assignment from task e
x
ecution
commit
|
commitdiff
|
tree
2017-08-06
Mar
k
Abraham
Remov
e
d unused host-side allocation code
commit
|
commitdiff
|
tree
2017-08-04
Mark
A
braha
m
S
t
op
u
s
i
ng hwinfo_g for rep
o
r
t
ing co
d
e
commit
|
commitdiff
|
tree
2017-08-03
Mar
k
Abrah
a
m
Remov
e
d
unused in
c
lud
e
st
a
tements
commit
|
commitdiff
|
tree
2017-08-01
Mark Abra
h
a
m
Intr
o
duce
d
Mdrunner high-level class
commit
|
commitdiff
|
tree
2017-07-27
Mark A
b
raham
Enhanc
e
cmake and releng han
d
li
n
g o
f
GMX_US
E
_
R
DTSCP
commit
|
commitdiff
|
tree
2017-07-24
Mark Abraham
S
eparated r
e
sponsibility
f
or consistency checki
n
g
commit
|
commitdiff
|
tree
2017-07-24
Mark Abraham
Remove un
n
eces
s
ary GPU checking code
commit
|
commitdiff
|
tree
2017-07-20
Mark Ab
r
aham
Cleaned up b
U
seGpu in runner
commit
|
commitdiff
|
tree
2017-07-20
Mark Abraha
m
Stop dupl
i
cate print
i
ng of detected
G
PUs
commit
|
commitdiff
|
tree
2017-07-20
Mark Ab
r
aham
Fix use of
G
MX_SIMD in own-fftw
bu
i
ld
commit
|
commitdiff
|
tree
next