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Fix bug in checkpoint error checking
2018-02-14
Mar
k
Abraham
Fix bug in che
c
kpoi
n
t
error chec
k
ing
commit
|
commitdiff
|
tree
2018-02-14
Mark Abrah
a
m
Prep
a
re release notes for 2018
.
1
commit
|
commitdiff
|
tree
2018-02-13
Mark Ab
r
a
h
am
Use death te
s
t only wh
e
n support
e
d
commit
|
commitdiff
|
tree
2018-02-08
Ma
r
k Abraham
Use
m
o
re portable python
shebang
s
commit
|
commitdiff
|
tree
2018-02-08
Ma
r
k Abraham
Merge "Merg
e
bra
n
ch release-
2
016 i
n
t
o r
e
lease-2018
.
.
.
commit
|
commitdiff
|
tree
2018-02-08
Mark
A
braham
Merge bra
n
ch r
e
lease-2
0
16 into release-2
0
18
commit
|
commitdiff
|
tree
2018-02-06
Mark Abraham
Prevent log f
i
l
e energ
y
average printi
n
g dividing by
.
.
.
commit
|
commitdiff
|
tree
2018-02-06
M
a
rk Ab
r
aham
U
se isfinite unambiguou
s
ly
commit
|
commitdiff
|
tree
2018-01-24
Mark Abraham
Move Windows icc
config to post
-
submit t
e
sting
commit
|
commitdiff
|
tree
2018-01-11
M
a
rk Abraham
Bumped ve
r
sion for next patch re
l
eas
e
commit
|
commitdiff
|
tree
2018-01-11
Mark Abraham
Version
2
018
commit
|
commitdiff
|
tree
2018-01-11
Mark Abraha
m
An
n
o
u
nce i
n
user
l
og files tha
t
featu
r
es are de
p
recat
e
d
.
commit
|
commitdiff
|
tree
2018-01-10
Ma
r
k
A
braha
m
Fix
auto
m
ated GPU ID assignment
commit
|
commitdiff
|
tree
2018-01-10
Mark
A
braham
A
dd r
e
lease notes to source repo
commit
|
commitdiff
|
tree
2018-01-10
Mark Abraham
Handl
e
erroneous command line args better
commit
|
commitdiff
|
tree
2018-01-09
Mark
Abraham
Deactivate autoselect
of PME on
GP
U
o
n separate rank
commit
|
commitdiff
|
tree
2018-01-09
Mark Abrah
a
m
Clean
up user guide for release
commit
|
commitdiff
|
tree
2018-01-09
Mar
k
Abraham
M
erge branc
h
re
l
ease
-
2016 into release-2018
commit
|
commitdiff
|
tree
2018-01-05
Mark Abraham
Remove Find
C
UDA from source t
a
r
bal
l
commit
|
commitdiff
|
tree
2018-01-04
Mark Abraha
m
Add test
c
onfig of
GPU build on slave without GPU
commit
|
commitdiff
|
tree
2018-01-03
Mark Abra
h
am
Fi
x
duplicate
w
arni
n
g
commit
|
commitdiff
|
tree
2018-01-02
Mark
A
braham
F
i
x mem
b
ed by ca
l
li
n
g
the prop
e
r
m
t
op finaliz
a
t
ion
.
.
.
commit
|
commitdiff
|
tree
2017-12-30
Mark Abraham
F
irst release candidate for version 20
1
8
commit
|
commitdiff
|
tree
2017-12-29
M
a
r
k
Abr
a
ham
S
e
parate canD
e
tectGp
u
s and
fi
n
dGp
u
s futher, and fix
.
.
.
commit
|
commitdiff
|
tree
2017-12-27
Mark Abraham
S
il
e
nce POWER8 comp
i
ler warnings
commit
|
commitdiff
|
tree
2017-12-22
M
ark Abraha
m
Merge bran
c
h release-2
0
1
6
int
o
re
l
ease-2018
commit
|
commitdiff
|
tree
2017-12-21
Mark Abrah
a
m
M
e
rge b
r
anc
h
release
-
5
-
1 into
r
e
lease-2016
commit
|
commitdiff
|
tree
2017-12-21
Mark Ab
r
aham
Bump m
i
nor version
fo
r
theor
e
t
ical new re
l
ease
commit
|
commitdiff
|
tree
2017-12-21
Mark A
b
r
aham
Update double
-
precisio
n
t
es
t
configurations
commit
|
commitdiff
|
tree
2017-12-21
Mark Abrah
a
m
Vers
i
o
n
5
.
1
.
5
commit
|
commitdiff
|
tree
2017-12-20
Mark Abraham
Use ne
w
d
efaul
t
RealTolerance() to stabilise some
t
ests
commit
|
commitdiff
|
tree
2017-12-20
M
a
r
k
Abraham
Merg
e
"
M
e
r
ge
bran
c
h
r
e
l
e
ase-2016 into r
e
lease-
2
018
.
.
.
commit
|
commitdiff
|
tree
2017-12-20
Mark Abraham
Merg
e
b
ranch
r
elease-2016 into
re
l
ease
-
2018
commit
|
commitdiff
|
tree
2017-12-19
M
ark A
b
rah
a
m
Third
b
e
ta re
l
ea
s
e
of 2018
commit
|
commitdiff
|
tree
2017-12-19
Mark
Abraham
Fix
t
able tests and improve table const
r
u
ction
commit
|
commitdiff
|
tree
2017-12-15
Mark Abraham
Make OpenC
L
implementation of gpu_uti
l
s tests conform
commit
|
commitdiff
|
tree
2017-12-14
Mark
A
braham
Avoid confusing me
s
sa
g
e at
e
nd of
n
on-dynamical runs
commit
|
commitdiff
|
tree
2017-12-14
Mark Abraham
Fix return values of frame-reading function
s
commit
|
commitdiff
|
tree
2017-12-14
M
a
rk Abrah
a
m
Make AVX-512 CMake detction
w
ork
commit
|
commitdiff
|
tree
2017-12-14
Mark Abraha
m
Merge "Merge branc
h
releas
e
-2016 into release-2018
.
.
.
commit
|
commitdiff
|
tree
2017-12-12
Mark Abraham
Improve gr
o
mpp m
i
ssin
g
-parameters error message
commit
|
commitdiff
|
tree
2017-12-12
M
ark Abraham
M
e
rge
b
ranch re
l
ease
-
20
1
6
i
n
to release-
2
018
commit
|
commitdiff
|
tree
2017-12-11
Mark Abraham
Second
beta
rele
a
s
e
of 2018
commit
|
commitdiff
|
tree
2017-12-11
Mark
Abraha
m
L
e
a
ve NV
M
L u
s
e off b
y
defaul
t
commit
|
commitdiff
|
tree
2017-12-11
Mark Abra
h
am
C
h
eck
f
o
r
GP
U
detection support before detecting
commit
|
commitdiff
|
tree
2017-12-11
Mark
Abraham
Co
n
sume any erro
r
p
r
o
duced durin
g
GPU dete
c
t
i
o
n
commit
|
commitdiff
|
tree
2017-12-11
Mark Abraham
A
v
o
id signed-
o
verflo
w
w
a
rni
n
g wit
h
gc
c
7
commit
|
commitdiff
|
tree
2017-12-11
Mark Abraham
Remove SI
M
D shift o
p
erators
commit
|
commitdiff
|
tree
2017-12-08
Mark Abraham
R
efine ulp tolerances for
s
ome
m
o
re ewald test
s
commit
|
commitdiff
|
tree
2017-12-05
Mark
Abraham
Fix md
r
un
-
nb auto -p
m
e
a
uto when GPUs
a
re
a
bsen
t
commit
|
commitdiff
|
tree
2017-12-05
Mark Abra
h
am
Update testing
t
o inc
l
ud
e
cmake 3
.
10
.
0
commit
|
commitdiff
|
tree
2017-12-04
M
a
rk Abraham
Fix fre
e
_gpu
commit
|
commitdiff
|
tree
2017-12-04
Mark Abraha
m
Fix unused variables in C
P
U
pru
n
ing
ker
n
els
commit
|
commitdiff
|
tree
2017-12-04
Mark A
b
raham
Merge branch
release-2016 into relea
s
e-2018
commit
|
commitdiff
|
tree
2017-12-03
Mark A
b
r
a
ham
F
i
x fft5d pinning
commit
|
commitdiff
|
tree
2017-11-28
Ma
r
k
Abrah
a
m
GRO
M
ACS 201
8
f
i
rst
beta
r
ele
a
se
commit
|
commitdiff
|
tree
2017-11-24
Mark Abraham
U
p
d
ate developer guide
commit
|
commitdiff
|
tree
2017-11-24
Mar
k
Abraham
Activate PME on GP
U
s
commit
|
commitdiff
|
tree
2017-11-24
M
a
rk A
b
r
a
ham
S
eparate management of
G
P
U
c
ontexts from mo
d
ul
e
s
commit
|
commitdiff
|
tree
2017-11-24
Ma
r
k Ab
r
aha
m
A
d
d
PME integr
a
t
i
o
n
test
commit
|
commitdiff
|
tree
2017-11-24
Mark Abra
h
am
Ext
e
nd task assignment code
commit
|
commitdiff
|
tree
2017-11-21
Mark Abr
a
h
am
Use muc
h
less Pa
d
dedRVe
c
Vecto
r
a
n
d m
o
r
e Ar
r
ayRef of
.
.
.
commit
|
commitdiff
|
tree
2017-11-21
Mark Abraham
S
uppor
t
pinning
i
n Ho
s
tAl
l
ocator
commit
|
commitdiff
|
tree
2017-11-20
Mar
k
Abr
a
ham
Fix nigh
t
ly matrix conf
i
g
commit
|
commitdiff
|
tree
2017-11-19
Mar
k
Abr
a
ham
Fix FindCUDA
.
cmake for -Wundef
commit
|
commitdiff
|
tree
2017-11-17
Ma
r
k
A
braham
Use HostAllo
c
ationPolicy fo
r
chargeA
commit
|
commitdiff
|
tree
2017-11-17
Mark Abraham
Add checki
n
g function
for wheth
e
r a bu
f
fer is pi
n
ned
commit
|
commitdiff
|
tree
2017-11-17
M
ark Abra
h
am
Im
p
rov
e
h
a
ndl
i
ng of P
M
E G
P
U
force buffer
commit
|
commitdiff
|
tree
2017-11-10
Ma
r
k Abrah
a
m
Im
p
ort
c
m
ake M
o
dul
e
s/FindCUDA
.
cm
a
k
e
commit
|
commitdiff
|
tree
2017-11-09
Mar
k
Abraham
P
repared
t_mdatoms for using vector
commit
|
commitdiff
|
tree
2017-11-09
M
a
rk
Abraham
Introduce H
o
stAl
l
ocationPolicy
commit
|
commitdiff
|
tree
2017-11-07
Mark
Abraha
m
Ref
o
rm gmx_p
m
e_
p
p al
l
oc and use ve
c
tor
commit
|
commitdiff
|
tree
2017-11-07
Mark Abraham
Introduce gmxopen
c
l
.
h
commit
|
commitdiff
|
tree
2017-11-07
Mark Abraham
Test clang
o
n
ARM in nightly
matrix
commit
|
commitdiff
|
tree
2017-11-07
Mark Abra
h
am
I
m
p
r
ove PME includes
commit
|
commitdiff
|
tree
2017-11-03
Mark
Abrah
a
m
Merge "Merge br
a
n
ch
rel
e
as
e
-2016"
commit
|
commitdiff
|
tree
2017-11-02
Mark Abraham
Merge branc
h
r
e
lease-2016
commit
|
commitdiff
|
tree
2017-11-01
M
a
r
k Abraham
Fix
t
hread-MPI rank choice for orientation restraints
commit
|
commitdiff
|
tree
2017-11-01
M
a
rk Abrah
a
m
Improve
hand
l
ing of GP
U
IDs
commit
|
commitdiff
|
tree
2017-10-31
M
a
r
k A
b
raha
m
Update treat
m
ent
of
G
PU co
m
pati
b
ility da
t
a structure
commit
|
commitdiff
|
tree
2017-10-30
M
ar
k
Abraham
Fix and
u
p
d
ate hw_info
commit
|
commitdiff
|
tree
2017-10-27
Mark Abraham
Fix hw detection m
o
re
commit
|
commitdiff
|
tree
2017-10-26
M
a
rk Abraham
Ma
k
e r
e
lease matrix w
o
r
k
agai
n
commit
|
commitdiff
|
tree
2017-10-26
Mark Abraham
New
q
uote
commit
|
commitdiff
|
tree
2017-10-25
Mark Abraham
Te
a
ch the c
o
pyright c
h
ecker about te
m
p
late
.
cpp
commit
|
commitdiff
|
tree
2017-10-20
M
ark A
b
raham
Clar
i
fy docs for Fmax in EM
commit
|
commitdiff
|
tree
2017-10-20
M
a
rk Ab
r
a
ham
Merge bran
c
h release-
2
0
1
6
commit
|
commitdiff
|
tree
2017-10-16
Mark Abraham
Merge branch
r
el
e
ase-2016
commit
|
commitdiff
|
tree
2017-10-13
M
a
rk Abra
h
am
Update test
s
for C
+
+11 compiler and
s
tan
d
ard library
commit
|
commitdiff
|
tree
2017-10-13
M
a
rk Abraham
Fix cpuinfo on clang
+
non-x86
commit
|
commitdiff
|
tree
2017-10-11
Ma
r
k Abraham
Introduced header for c
o
mmunication to/from PME ranks
commit
|
commitdiff
|
tree
2017-10-11
Mark Abraha
m
Cleaned up ewaldcoeff for PM
E
-on
l
y
r
anks
commit
|
commitdiff
|
tree
2017-10-11
Mark Abraham
Use clang-5 in
J
e
n
ki
n
s
commit
|
commitdiff
|
tree
2017-10-07
Mark Abrah
a
m
T
ell cpp
c
heck that
.
c
pp and
.
cu files are c++
commit
|
commitdiff
|
tree
2017-10-05
M
ark Abraham
Continue re
m
o
v
i
ng -nb
gpu_cpu
commit
|
commitdiff
|
tree
2017-10-04
M
ark Abraham
Enable group-s
c
heme SIMD w
i
th
G
M
X
_SI
M
D=AVX2_128
commit
|
commitdiff
|
tree
2017-10-03
M
a
r
k Abraham
I
ntr
o
duce and use Align
e
dAlloc
a
tionPolicy
commit
|
commitdiff
|
tree
2017-09-19
Mark
A
b
r
aham
Update testing matri
c
es to test with (la
t
est)
i
cc-18
commit
|
commitdiff
|
tree
2017-09-17
Mark Abraham
Mer
g
e br
a
nch rel
e
ase-2016
commit
|
commitdiff
|
tree
2017-09-15
Ma
r
k
A
braham
Express i
n
t
ent
o
f matrix release buil
d
types e
x
pl
i
ci
t
ly
commit
|
commitdiff
|
tree
next