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Remove cycle suppression
2018-02-19
Mar
k
Abr
a
h
am
R
emove cycle sup
p
ression
commit
|
commitdiff
|
tree
2018-02-19
Mark
Ab
r
aham
Disallowed change of ense
m
ble for
che
c
kpoint r
e
start
commit
|
commitdiff
|
tree
2018-02-16
Ma
r
k Abraham
M
e
rge bra
n
ch rel
e
a
se
-
2018 into m
a
ster
commit
|
commitdiff
|
tree
2018-02-15
M
a
rk Abraham
U
se
s
tru
c
t
f
or checkpoint header conte
n
ts
commit
|
commitdiff
|
tree
2018-02-14
Mark Abraham
R
emove r
e
ad_checkpoint_state
commit
|
commitdiff
|
tree
2018-02-14
Mark Abraham
Use std::vector
for checkpoin
t
o
u
t
p
utfile
s
commit
|
commitdiff
|
tree
2018-02-14
Mark Abrah
a
m
Merg
e
branch
r
e
lease-2016
into
r
ele
a
s
e
-2
0
1
8
commit
|
commitdiff
|
tree
2018-02-14
Ma
r
k
Abraham
Fi
x
bug in checkpoi
n
t error checki
n
g
commit
|
commitdiff
|
tree
2018-02-14
M
ark
Abraham
P
r
epare re
l
ease notes
for 20
1
8
.
1
commit
|
commitdiff
|
tree
2018-02-13
Ma
r
k Ab
r
a
h
am
Use
d
eath t
e
st only when supported
commit
|
commitdiff
|
tree
2018-02-13
Mark
A
b
r
aham
Separate multisim
f
rom comm
r
ec
commit
|
commitdiff
|
tree
2018-02-12
Mar
k
Abraham
Re
m
ove c
o
mmrec from
h
ardwar
e
detec
t
ion
commit
|
commitdiff
|
tree
2018-02-12
M
a
rk Abraham
Analyse
threads on node before s
e
tting af
f
inities
commit
|
commitdiff
|
tree
2018-02-12
Mark Abrah
a
m
Fix read
i
ng old force field f
i
les
commit
|
commitdiff
|
tree
2018-02-09
Mar
k
Abra
h
am
Merg
e
branch release-2018
commit
|
commitdiff
|
tree
2018-02-08
Mar
k
Ab
r
aham
Use more portable pytho
n
s
hebangs
commit
|
commitdiff
|
tree
2018-02-08
Mark Abraham
Mer
g
e
"
Merge
b
ranc
h
release-201
6
into releas
e
-2018
.
.
.
commit
|
commitdiff
|
tree
2018-02-08
M
a
rk Abraham
Merge branch re
l
ease
-
2
016 into release-2018
commit
|
commitdiff
|
tree
2018-02-08
Mark Ab
r
aham
Merge "Merg
e
bran
c
h
'
re
l
ease-2
0
18' into mas
t
er"
commit
|
commitdiff
|
tree
2018-02-06
Mark
A
b
raham
Preve
n
t
log file energy
ave
r
age printing dividing by
.
.
.
commit
|
commitdiff
|
tree
2018-02-06
Mark
Abraham
Use isfinite unambig
u
ous
l
y
commit
|
commitdiff
|
tree
2018-01-30
Mark Abraham
Repla
c
e ma
c
ros for multi
-
sim
commit
|
commitdiff
|
tree
2018-01-30
Mark
Abraha
m
Update
GoogleTest to 1
.
8
.
0
commit
|
commitdiff
|
tree
2018-01-27
Mark
A
b
ra
h
a
m
Rem
o
ve unused d
e
claration
commit
|
commitdiff
|
tree
2018-01-25
Mark Abraham
Remove unused fields of t_commrec
commit
|
commitdiff
|
tree
2018-01-25
M
a
rk Abr
a
ham
Reduced includes of co
m
m
o
n headers i
n
h
e
a
de
r
s
commit
|
commitdiff
|
tree
2018-01-25
Mark Abraham
Removed mdru
n
-multi
commit
|
commitdiff
|
tree
2018-01-24
M
a
r
k
Abra
h
am
Change mu
l
t
i
-s
i
m tests to us
e
-multidi
r
commit
|
commitdiff
|
tree
2018-01-24
Mark Abraham
Remove gmx_in
l
ine
commit
|
commitdiff
|
tree
2018-01-24
Mark
Abraham
Teach i
n
clude so
r
ter to i
g
nore cm
a
ke-test files
commit
|
commitdiff
|
tree
2018-01-24
Mark Abraham
Move Wi
n
dow
s
ic
c
config to p
o
st-sub
m
it testing
commit
|
commitdiff
|
tree
2018-01-24
M
a
rk Ab
r
aha
m
Re
p
lace gm
x
_bool
with bool in bi
t
m
a
sk
func
t
ions
commit
|
commitdiff
|
tree
2018-01-23
M
a
r
k
A
brah
a
m
Remove support
f
o
r
i
m
plicit so
l
v
a
tion
commit
|
commitdiff
|
tree
2018-01-23
Mark Abraham
Remo
v
e t
o
pol
o
gy support for implici
t
solvation
commit
|
commitdiff
|
tree
2018-01-23
Mark Abraham
Prelim
i
nary clea
n
up before re
m
ovi
n
g if
d
ef cplusplus
commit
|
commitdiff
|
tree
2018-01-19
Mar
k
Abra
h
am
M
e
rge "Merge bra
n
ch '
r
elease-2018' int
o
mas
t
er"
commit
|
commitdiff
|
tree
2018-01-19
M
a
rk Abraham
A
d
d dev-guide d
o
cs for autom
a
tic u
p
da
t
e of
reg
r
essiontests
commit
|
commitdiff
|
tree
2018-01-19
Mark
A
braham
Fi
x
es for issue
s
found by
clang 6
commit
|
commitdiff
|
tree
2018-01-18
Ma
r
k
Abraham
B
u
mp ve
r
s
i
o
n
n
umb
e
rs f
o
r 2019 development
commit
|
commitdiff
|
tree
2018-01-18
Mark
Abrah
a
m
Remove
s
uppor
t
f
or Bl
u
eGene
commit
|
commitdiff
|
tree
2018-01-18
Mark Abraham
Por
t
t
h
read-
M
PI to
c
ompi
l
e as C
+
+
commit
|
commitdiff
|
tree
2018-01-16
M
a
rk Abraham
Merge "Merge release-2018
i
nto ma
s
ter"
commit
|
commitdiff
|
tree
2018-01-11
Mark A
b
raham
Remove con
t
rib dire
c
tory
commit
|
commitdiff
|
tree
2018-01-11
Mark
A
braham
Bumped ver
s
io
n
for next patch release
commit
|
commitdiff
|
tree
2018-01-11
M
a
r
k
A
b
raham
Vers
i
o
n 2018
commit
|
commitdiff
|
tree
2018-01-11
Mark Abraham
Announce in user
l
og
f
iles that
f
eatur
e
s
a
r
e depre
c
ated
.
commit
|
commitdiff
|
tree
2018-01-10
Mark Ab
r
aham
Fix autom
a
ted GPU ID
a
ssignm
e
n
t
commit
|
commitdiff
|
tree
2018-01-10
M
ark
Abraha
m
Add
r
elease
n
otes to source
repo
commit
|
commitdiff
|
tree
2018-01-10
Mark Abr
a
ham
Handle erroneous command line args better
commit
|
commitdiff
|
tree
2018-01-09
Mar
k
Abraham
Deactiv
a
te au
t
oselect of PM
E
on G
P
U
o
n sepa
r
ate r
a
nk
commit
|
commitdiff
|
tree
2018-01-09
Mark
Abraham
Clea
n
up us
e
r gui
d
e for
rel
e
ase
commit
|
commitdiff
|
tree
2018-01-09
Mark Abraham
Merge branc
h
release-
2
01
6
in
t
o re
l
ease-
2
018
commit
|
commitdiff
|
tree
2018-01-05
Ma
r
k
Abraham
Rem
o
ve
F
i
n
dCU
D
A from so
u
rce tarball
commit
|
commitdiff
|
tree
2018-01-04
Mark Abra
h
am
Merg
e
bra
n
ch re
l
ease-
2
0
18
commit
|
commitdiff
|
tree
2018-01-04
Mark Abraham
Ad
d
te
s
t config of
GP
U
build
o
n slave
without GPU
commit
|
commitdiff
|
tree
2018-01-03
Mark Abraham
Add
c
ool quo
t
e
commit
|
commitdiff
|
tree
2018-01-03
Mark
Abraham
Fix duplicate warnin
g
commit
|
commitdiff
|
tree
2018-01-02
Mark Abraham
Fix membed by calling
the proper mtop f
i
naliz
a
tion
.
.
.
commit
|
commitdiff
|
tree
2017-12-30
M
ark
A
b
r
aham
First r
e
lease
c
and
i
d
a
te for v
e
rsion
20
1
8
commit
|
commitdiff
|
tree
2017-12-29
Mark Ab
r
a
ham
S
e
pa
r
a
t
e canDetectGpus and
f
indGpus
futher,
a
nd fix
.
.
.
commit
|
commitdiff
|
tree
2017-12-27
Ma
r
k Ab
r
aham
Silence POWER8 compiler warn
i
ngs
commit
|
commitdiff
|
tree
2017-12-22
Mark A
b
rah
a
m
Merge branch
r
elease-2016 into relea
s
e
-
2018
commit
|
commitdiff
|
tree
2017-12-21
Mark Abraham
Merge bra
n
ch relea
s
e
-
5-1 into
r
e
l
e
ase-2016
commit
|
commitdiff
|
tree
2017-12-21
Mark Abraham
Bump minor ver
s
ion
for theo
r
etical new rele
a
se
commit
|
commitdiff
|
tree
2017-12-21
Mark Ab
r
ah
a
m
U
pdate
d
ouble-precisio
n
test configura
t
i
ons
commit
|
commitdiff
|
tree
2017-12-21
Mark Abraham
Vers
i
on 5
.
1
.
5
commit
|
commitdiff
|
tree
2017-12-20
Mark Abraham
Use new defaultReal
T
ole
r
ance() to
s
t
abi
l
ise so
m
e tes
t
s
commit
|
commitdiff
|
tree
2017-12-20
Mark Abraham
Mer
g
e "Merge
branch
r
elease-2016
i
nto re
l
ease
-
2
0
18
.
.
.
commit
|
commitdiff
|
tree
2017-12-20
Mark Abra
h
am
M
erg
e
b
r
anc
h
release-2016 into rel
e
a
s
e
-
2018
commit
|
commitdiff
|
tree
2017-12-19
Mark Abraham
Third beta release of
2
018
commit
|
commitdiff
|
tree
2017-12-19
M
a
rk Abraham
Fix t
a
ble tests and improve table construc
t
ion
commit
|
commitdiff
|
tree
2017-12-15
Mark Abraham
Make OpenCL imp
l
ementatio
n
of
g
p
u_ut
i
ls tests conf
o
rm
commit
|
commitdiff
|
tree
2017-12-14
Mar
k
Abr
a
h
a
m
Avoid conf
u
s
ing messa
g
e at end of non-dynami
c
al
runs
commit
|
commitdiff
|
tree
2017-12-14
Mark Abraham
Fix return valu
e
s of frame-
r
eading functions
commit
|
commitdiff
|
tree
2017-12-14
Mark Abraham
M
ake
AVX-51
2
C
Make d
e
t
c
tion work
commit
|
commitdiff
|
tree
2017-12-14
Ma
r
k Abrah
a
m
Merge
"
Me
r
ge b
r
anch r
e
l
e
ase-20
1
6 in
t
o release-
2
018
.
.
.
commit
|
commitdiff
|
tree
2017-12-12
M
a
rk Abr
a
ham
Improve grompp m
i
ssing-parameters err
o
r message
commit
|
commitdiff
|
tree
2017-12-12
M
a
rk Abraham
Me
r
ge b
r
anch release-2016
i
nto release-201
8
commit
|
commitdiff
|
tree
2017-12-11
Mark Abraham
Sec
o
nd
b
et
a
release of 2018
commit
|
commitdiff
|
tree
2017-12-11
Mark Abraham
Leave NVML use off
b
y default
commit
|
commitdiff
|
tree
2017-12-11
Mar
k
Abraham
C
heck for G
P
U
d
et
e
ction supp
o
rt before de
t
ecting
commit
|
commitdiff
|
tree
2017-12-11
Mark Abr
a
ham
C
onsume a
n
y error produced during GPU de
t
ection
commit
|
commitdiff
|
tree
2017-12-11
Mark Abraham
A
void signed-overflow
warnin
g
with gcc 7
commit
|
commitdiff
|
tree
2017-12-11
Mark Abraham
Rem
o
ve SI
M
D
shift operators
commit
|
commitdiff
|
tree
2017-12-08
Mark A
b
raham
Refine ulp tolerances
f
or
s
ome m
o
re ew
a
ld tests
commit
|
commitdiff
|
tree
2017-12-05
Mark
A
b
raham
Fix mdrun -nb auto -pme auto when GPUs are absent
commit
|
commitdiff
|
tree
2017-12-05
Mark Abraham
U
pdate testing to include cmake
3
.
10
.
0
commit
|
commitdiff
|
tree
2017-12-04
Ma
r
k Abraham
F
ix free_g
p
u
commit
|
commitdiff
|
tree
2017-12-04
M
a
r
k Abraham
Fix unused variables i
n
CPU
pruning
kernels
commit
|
commitdiff
|
tree
2017-12-04
Mar
k
Abraham
M
erge branch release-2016 into release-2018
commit
|
commitdiff
|
tree
2017-12-03
M
ark Abraham
Fix fft5d p
i
nning
commit
|
commitdiff
|
tree
2017-11-28
Mark Abraham
GROM
A
CS 2018 fir
s
t beta releas
e
commit
|
commitdiff
|
tree
2017-11-24
Mar
k
Abr
a
ham
U
pdate develo
p
e
r guide
commit
|
commitdiff
|
tree
2017-11-24
Mark Abraham
Activ
a
te PME on GPU
s
commit
|
commitdiff
|
tree
2017-11-24
Mark Ab
r
a
h
am
Separate management of
GPU contexts from modul
e
s
commit
|
commitdiff
|
tree
2017-11-24
M
a
rk Abraham
Add PME integration test
commit
|
commitdiff
|
tree
2017-11-24
Mark Abraham
E
x
tend
task assignment code
commit
|
commitdiff
|
tree
2017-11-21
Mark A
b
rah
a
m
Use much les
s
Padde
d
RVecVector
a
nd
more
A
rrayRef of
.
.
.
commit
|
commitdiff
|
tree
2017-11-21
Mark Abr
a
ham
S
upport pinning in Hos
t
Allocator
commit
|
commitdiff
|
tree
2017-11-20
Mark Abraham
Fix night
l
y
m
a
tr
i
x co
n
f
ig
commit
|
commitdiff
|
tree
next