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Correct dihedral restraint section in Manual
2018-01-03
Mark Abr
a
ham
Fix
d
uplicate warnin
g
commit
|
commitdiff
|
tree
2018-01-02
Mark Abraham
Fix m
e
mbed by calling th
e
p
r
ope
r
m
top finalization
.
.
.
commit
|
commitdiff
|
tree
2017-12-30
Mark Abraham
Fi
r
st release can
d
idate for
v
ersion 2018
commit
|
commitdiff
|
tree
2017-12-29
Mar
k
Abr
a
ham
Separate canD
e
tectGpus and
f
i
n
dGpus futher
,
a
nd fix
.
.
.
commit
|
commitdiff
|
tree
2017-12-27
Mark Abraham
S
ilence POW
E
R8 comp
i
ler
warnin
g
s
commit
|
commitdiff
|
tree
2017-12-22
Mark
A
brah
a
m
M
e
rge
b
r
a
nch releas
e
-2016
i
n
to r
e
l
ease-201
8
commit
|
commitdiff
|
tree
2017-12-21
M
a
rk Abraham
Merg
e
bran
c
h rele
a
s
e
-5-1 into release-2016
commit
|
commitdiff
|
tree
2017-12-21
Mark Abraham
Bump minor v
e
r
s
ion for theoretical
new rel
e
a
se
commit
|
commitdiff
|
tree
2017-12-21
Mark Abraham
Update double-pr
e
cision test con
f
igur
a
tions
commit
|
commitdiff
|
tree
2017-12-21
Mark
A
b
rah
a
m
Version 5
.
1
.
5
commit
|
commitdiff
|
tree
2017-12-20
Mark
A
braham
Use new
d
e
fa
u
ltRealTolerance() to stabilise s
o
me tests
commit
|
commitdiff
|
tree
2017-12-20
Mark Abraham
Merge
"
Merge b
r
anch releas
e
-201
6
i
nto release-2018
.
.
.
commit
|
commitdiff
|
tree
2017-12-20
Mark A
b
raham
M
erge branch rele
a
se-20
1
6 into
r
e
l
e
a
s
e
-
2018
commit
|
commitdiff
|
tree
2017-12-19
Mar
k
Abraham
Third beta rele
a
se of 2018
commit
|
commitdiff
|
tree
2017-12-19
Mark Abraham
Fix tab
l
e tests
and improve table construc
t
ion
commit
|
commitdiff
|
tree
2017-12-15
M
a
rk Ab
r
aha
m
Ma
k
e Ope
n
CL
imple
m
entation
of gpu_utils tests conform
commit
|
commitdiff
|
tree
2017-12-14
M
a
rk Abraha
m
Avoid
confus
i
ng message
a
t end of no
n
-dynamical runs
commit
|
commitdiff
|
tree
2017-12-14
Mark Abra
h
am
Fix return v
a
lue
s
of
f
r
ame-readi
n
g fun
c
ti
o
ns
commit
|
commitdiff
|
tree
2017-12-14
Mark Abraham
M
ake A
V
X-512 CMak
e
d
etction work
commit
|
commitdiff
|
tree
2017-12-14
Ma
r
k Abraham
Merge "Merge bra
n
ch release-2016 into release-20
1
8
.
.
.
commit
|
commitdiff
|
tree
2017-12-12
M
a
rk Abr
a
h
am
I
mprove
g
ro
m
pp missing-para
m
e
ters error message
commit
|
commitdiff
|
tree
2017-12-12
Ma
r
k
A
bra
h
am
Merge br
a
nch re
l
ease-2016 into rele
a
se-2018
commit
|
commitdiff
|
tree
2017-12-11
M
a
rk Abraham
Second b
e
ta re
l
ease of 2018
commit
|
commitdiff
|
tree
2017-12-11
Mark
A
braham
L
eave NVML use o
f
f by def
a
ult
commit
|
commitdiff
|
tree
2017-12-11
Mark Abraha
m
C
h
e
ck for GPU detection support bef
o
re detecting
commit
|
commitdiff
|
tree
2017-12-11
Mark Abraham
Con
s
ume an
y
error pr
o
duced during GPU detection
commit
|
commitdiff
|
tree
2017-12-11
Mark Abraham
Avoid sign
e
d-overflow warning
w
ith gcc 7
commit
|
commitdiff
|
tree
2017-12-11
Ma
r
k
Abraha
m
R
e
move SIMD shift
op
e
rator
s
commit
|
commitdiff
|
tree
2017-12-08
Mark Abraha
m
Refine ulp tolerances for some more ewald tests
commit
|
commitdiff
|
tree
2017-12-05
Mark
Abraham
Fix mdr
u
n -
n
b auto -
p
me auto when GPUs ar
e
absent
commit
|
commitdiff
|
tree
2017-12-05
Mark Abr
a
ham
Update tes
t
ing t
o
incl
u
de
c
make 3
.
10
.
0
commit
|
commitdiff
|
tree
2017-12-04
Mark A
b
raham
Fix
f
ree_gpu
commit
|
commitdiff
|
tree
2017-12-04
Mark
Abraham
Fi
x
u
n
us
e
d variabl
e
s in CPU prun
i
ng kernels
commit
|
commitdiff
|
tree
2017-12-04
Ma
r
k
Abraham
Merge branch release-2016
i
nto rele
a
se-2018
commit
|
commitdiff
|
tree
2017-12-03
Mark Abraham
Fix fft5d p
i
nning
commit
|
commitdiff
|
tree
2017-11-28
M
ark Abra
h
am
GROMACS 2018 fi
r
st beta re
l
e
ase
commit
|
commitdiff
|
tree
2017-11-24
M
a
rk Abra
h
am
Upd
a
te de
v
elop
e
r guide
commit
|
commitdiff
|
tree
2017-11-24
M
a
r
k Ab
r
aham
Activ
a
te PME on GPUs
commit
|
commitdiff
|
tree
2017-11-24
Mark Abraham
Separate management
of GPU context
s
from modules
commit
|
commitdiff
|
tree
2017-11-24
Mark Abr
a
ham
Add P
M
E integration test
commit
|
commitdiff
|
tree
2017-11-24
Mark Ab
r
aham
Extend
t
ask assig
n
ment code
commit
|
commitdiff
|
tree
2017-11-21
Mark Abraham
Use much
l
ess P
a
ddedRVecVector
a
nd m
o
re Arra
y
Ref of
.
.
.
commit
|
commitdiff
|
tree
2017-11-21
Ma
r
k A
b
rah
a
m
Support
pinning in Host
A
llocator
commit
|
commitdiff
|
tree
2017-11-20
Mark Abraham
Fix ni
g
h
t
ly matrix co
n
fi
g
commit
|
commitdiff
|
tree
2017-11-19
Mar
k
Abraha
m
Fix
FindCUDA
.
cmake fo
r
-Wu
n
def
commit
|
commitdiff
|
tree
2017-11-17
Mark Abraham
U
s
e
H
o
stAllocationPolicy for chargeA
commit
|
commitdiff
|
tree
2017-11-17
Mark Abraham
Add
checking
f
u
nction
for whether a buffer i
s
pinn
e
d
commit
|
commitdiff
|
tree
2017-11-17
Mark Abraham
Improve han
d
ling of PME
G
PU f
o
r
ce buf
f
er
commit
|
commitdiff
|
tree
2017-11-10
Mark Abraham
Import cmake Mo
d
ules/FindCUDA
.
c
m
ake
commit
|
commitdiff
|
tree
2017-11-09
M
a
r
k
A
braham
Prepared t_mdatoms for usin
g
vecto
r
commit
|
commitdiff
|
tree
2017-11-09
Ma
r
k
Abraham
I
n
trod
u
ce Host
A
llocationP
o
licy
commit
|
commitdiff
|
tree
2017-11-07
M
a
rk Abraham
Refo
r
m
gmx_pme
_
pp alloc an
d
use
ve
c
tor
commit
|
commitdiff
|
tree
2017-11-07
Mark Abraham
Introduce gmxo
p
encl
.
h
commit
|
commitdiff
|
tree
2017-11-07
Mark Abrah
a
m
Test
clang on ARM in ni
g
htly matrix
commit
|
commitdiff
|
tree
2017-11-07
Mark Abraham
Imp
r
ove PM
E
includes
commit
|
commitdiff
|
tree
2017-11-03
M
a
r
k A
b
raham
Merge
"Merge bra
n
ch release-20
1
6
"
commit
|
commitdiff
|
tree
2017-11-02
Mark Abraham
Merge
b
ranch rele
a
s
e
-2
0
16
commit
|
commitdiff
|
tree
2017-11-01
M
ark
A
b
raham
Fix
thread-MPI rank choice for
orientation
r
est
r
aints
commit
|
commitdiff
|
tree
2017-11-01
Mark Abraha
m
Improve handling
o
f GPU IDs
commit
|
commitdiff
|
tree
2017-10-31
M
ar
k
Abr
a
ham
Update treatme
n
t of
G
PU comp
a
tibility
dat
a
structu
r
e
commit
|
commitdiff
|
tree
2017-10-30
Mark Abr
a
ha
m
F
ix and update hw_info
commit
|
commitdiff
|
tree
2017-10-27
M
a
rk Abr
a
ham
Fix hw de
t
ection more
commit
|
commitdiff
|
tree
2017-10-26
M
a
r
k Abraham
Make release matrix work a
g
ain
commit
|
commitdiff
|
tree
2017-10-26
Mark
Abraham
N
e
w
q
uote
commit
|
commitdiff
|
tree
2017-10-25
Mark Abraham
Teach th
e
co
p
yr
i
ght c
h
eck
e
r about template
.
cp
p
commit
|
commitdiff
|
tree
2017-10-20
M
ark
Abrah
a
m
Clarify docs f
o
r
Fmax in E
M
commit
|
commitdiff
|
tree
2017-10-20
Mark Abraham
Merge b
r
anch release-2016
commit
|
commitdiff
|
tree
2017-10-16
Mark
A
braham
M
erge b
r
anch release-2
0
16
commit
|
commitdiff
|
tree
2017-10-13
Mark A
b
raham
Update tests f
o
r
C++11 comp
i
ler
a
nd
s
t
a
ndard librar
y
commit
|
commitdiff
|
tree
2017-10-13
Mark Abraham
Fix cpuinfo
on clang + non-x86
commit
|
commitdiff
|
tree
2017-10-11
M
ark
Ab
r
aham
I
ntroduced h
e
ader f
o
r c
o
mmunication to
/
from PME ranks
commit
|
commitdiff
|
tree
2017-10-11
M
a
rk
A
braham
C
leaned up ewaldcoe
f
f for PM
E
-only ranks
commit
|
commitdiff
|
tree
2017-10-11
Mark Abraham
Use clang-5 i
n
Jenkins
commit
|
commitdiff
|
tree
2017-10-07
Mark
A
b
r
aham
T
e
ll cppcheck that
.
c
pp a
n
d
.
c
u file
s
are c++
commit
|
commitdiff
|
tree
2017-10-05
M
a
r
k Abraham
Conti
n
ue removing -nb gpu_cpu
commit
|
commitdiff
|
tree
2017-10-04
Mar
k
Abraham
E
n
able group-sc
h
e
me SIMD
w
ith GMX_S
I
MD
=
AVX
2
_
128
commit
|
commitdiff
|
tree
2017-10-03
Mark Abr
a
ham
Intro
d
uce a
n
d u
s
e
A
l
i
gnedAll
o
cationPolicy
commit
|
commitdiff
|
tree
2017-09-19
Mark
Abrah
a
m
Update testing matrices to test w
i
th (lates
t
) i
c
c-
1
8
commit
|
commitdiff
|
tree
2017-09-17
Mark A
b
raham
Merge branch
release-2016
commit
|
commitdiff
|
tree
2017-09-15
M
a
rk Abraham
Expr
e
s
s in
t
ent of matrix release build types explicitly
commit
|
commitdiff
|
tree
2017-09-15
Mark Ab
r
a
h
am
Bumped
p
a
t
ch ve
r
sion for ne
x
t release
commit
|
commitdiff
|
tree
2017-09-15
Mark
A
b
rah
a
m
Version
2
0
1
6
.
4
commit
|
commitdiff
|
tree
2017-09-14
Mark Abr
a
ham
Form taskassign
m
ent module
commit
|
commitdiff
|
tree
2017-09-14
Mark
A
braham
F
ix compat module defi
n
ition
commit
|
commitdiff
|
tree
2017-09-12
M
ark Abr
a
h
am
Merge bran
c
h
r
elease
-
2016
commit
|
commitdiff
|
tree
2017-09-07
Mark A
b
ra
h
am
I
n
troduce typ
e
-safe
GPU emulation
variables
commit
|
commitdiff
|
tree
2017-09-07
Ma
r
k Ab
r
aham
Enable gr
o
up-scheme SIMD
kernels on recent AVX
extens
i
ons
commit
|
commitdiff
|
tree
2017-09-06
Mark Abraham
P
r
epare Verlet scheme later in ru
n
ner
commit
|
commitdiff
|
tree
2017-09-05
Mark
Ab
r
a
ham
Fixes for Sola
r
is
commit
|
commitdiff
|
tree
2017-09-05
Mar
k
Abrah
a
m
Fix u
s
e of GPU i
n
for
m
atio
n
for
thread-MPI setup
commit
|
commitdiff
|
tree
2017-09-03
Mark Abraha
m
F
i
x
co
m
piler flags for
using MKL
commit
|
commitdiff
|
tree
2017-09-03
Mar
k
A
b
raham
Merge branch release-5-1 into release-2016
commit
|
commitdiff
|
tree
2017-08-25
Mark
Abraham
Fix fl
a
t-bo
t
to
m
ed po
s
ition
restraints with
multi
p
l
e
.
.
.
commit
|
commitdiff
|
tree
2017-08-23
Mark Ab
r
a
h
am
Stopped checkp
o
int inf
l
uen
c
ing pa
r
a
llelism setup
commit
|
commitdiff
|
tree
2017-08-22
Mark Abraham
Run GPU detection even
f
or mdrun -
n
b cpu
commit
|
commitdiff
|
tree
2017-08-22
Mark Abraham
Fixed
t
hread-MPI
w
ith non-defau
l
t -npme
commit
|
commitdiff
|
tree
2017-08-22
Mark A
b
raham
Fix
m
i
ssi
n
g declaration of GMX_UNUSED
_
VA
L
U
E
commit
|
commitdiff
|
tree
2017-08-22
Mark Abraha
m
Merge b
r
anch release-2016
commit
|
commitdiff
|
tree
2017-08-21
Mar
k
Abraham
Moved increase_nstl
i
st
(
) to nbnxn_tun
i
n
g
.
h
commit
|
commitdiff
|
tree
2017-08-21
Mark
Abraham
Fix compilat
i
on issues with A
R
M
S
IMD
commit
|
commitdiff
|
tree
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