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Merge branch release-2018
2018-03-28
Ma
r
k Abraham
M
e
r
ge branch re
l
e
ase-
2
018
commit
|
commitdiff
|
tree
2018-03-27
M
ark
A
b
rah
a
m
More gcc-8 fixe
s
fo
r
POWER
commit
|
commitdiff
|
tree
2018-03-21
D
avid van der Spoel
Renamed entr
o
py
.
*
to ther
m
ochemistry
.
*
commit
|
commitdiff
|
tree
2018-03-21
Ma
r
k Abraham
Version 2018
.
1
commit
|
commitdiff
|
tree
2018-03-21
Mark Abraham
Mer
g
e "Merge bra
n
ch release-2
0
1
6
into releas
e
-2018
.
.
.
commit
|
commitdiff
|
tree
2018-03-21
Mark Abraham
Upda
t
e release n
o
tes for 20
1
8
.
1
commit
|
commitdiff
|
tree
2018-03-20
Mark
Abr
a
ham
Merge branch relea
s
e-2016
i
nto r
e
lease-20
1
8
commit
|
commitdiff
|
tree
2018-03-20
Mark
A
braham
Upda
t
e
use of g
p
u_id in Jenkins
commit
|
commitdiff
|
tree
2018-03-20
Berk Hess
Disall
o
w single
s
imul
a
t
ion with multisi
m
commit
|
commitdiff
|
tree
2018-03-20
Mark
A
b
raham
Upd
a
te use
o
f
g
pu_id in
Jen
k
ins
commit
|
commitdiff
|
tree
2018-03-20
M
a
rk Abraham
Update
use of gpu_id in Jenkins
commit
|
commitdiff
|
tree
2018-03-20
Mark Abraham
Add
h
elp
e
r
functi
o
n to make a vector from
a
n ArrayRef
commit
|
commitdiff
|
tree
2018-03-19
Mark Ab
r
a
h
am
Fix
VSX SIM
D
with
gcc 8
commit
|
commitdiff
|
tree
2018-03-16
Paul B
a
uer
Only fr
e
e topolog
y
when allo
c
ated
commit
|
commitdiff
|
tree
2018-03-16
Berk Hess
Correct PMF sign error
in A
W
H b
i
as
s
haring
commit
|
commitdiff
|
tree
2018-03-14
Berk Hess
Improve
i
nter-simulation signaling
commit
|
commitdiff
|
tree
2018-03-14
Mark Abr
a
ham
Mak
e
a persiste
n
t physical node c
o
mmunicator
commit
|
commitdiff
|
tree
2018-03-14
Berk Hess
Fi
x
mdrun sign
a
lling with
AWH b
i
as
s
h
a
ring
commit
|
commitdiff
|
tree
2018-03-13
B
e
rk Hess
Add AW
H
fixes to release
n
o
tes
commit
|
commitdiff
|
tree
2018-03-13
Szilár
d
Páll
Require OpenCL 1
.
2
commit
|
commitdiff
|
tree
2018-03-13
Berk
Hess
Fix AWH ensemble ch
e
ckpo
i
nting
commit
|
commitdiff
|
tree
2018-03-13
Be
r
k H
e
ss
Fix AWH deconvolution when sharing a bias
commit
|
commitdiff
|
tree
2018-03-13
Mark A
b
rah
a
m
I
n
troduc
e
constrain_shak
e
commit
|
commitdiff
|
tree
2018-03-13
Szilárd Páll
Fix cl
a
ng 6
.
0 with
C
UD
A
9
.
0
commit
|
commitdiff
|
tree
2018-03-13
Mark Abrah
a
m
Merge "M
e
rge
branch
r
elease-2018
"
commit
|
commitdiff
|
tree
2018-03-09
Be
r
k Hess
Corre
c
t pdb2g
m
x -missin
g
option
commit
|
commitdiff
|
tree
2018-03-06
Berk Hess
C
onv
e
rt t_filen
m
to
C++
commit
|
commitdiff
|
tree
2018-03-06
Mark Abraham
Merge bran
c
h
releas
e
-2018
commit
|
commitdiff
|
tree
2018-03-06
Mark Abraham
Fixed
d
vdlambda
for SHAKE + F
E
commit
|
commitdiff
|
tree
2018-03-05
Szil
á
rd P
á
ll
Add to the con
t
r
ibutor se
c
tion
commit
|
commitdiff
|
tree
2018-03-01
Berk Hess
Detect AMD SMT
t
o
polog
y
commit
|
commitdiff
|
tree
2018-02-28
M
a
rk A
b
rah
a
m
Moved and remo
v
ed c
o
nstrai
n
t cod
e
commit
|
commitdiff
|
tree
2018-02-28
M
a
r
k
A
braham
R
e
or
g
anized constrain
t
cod
e
commit
|
commitdiff
|
tree
2018-02-27
M
a
r
k
Abraham
Fix GPU utils
t
est
commit
|
commitdiff
|
tree
2018-02-26
Paul
B
au
e
r
C
h
ange
T
NG
file
opening
commit
|
commitdiff
|
tree
2018-02-26
M
a
rk Abrah
a
m
P
e
rmit define
.
mdp
field to as
s
ign values
commit
|
commitdiff
|
tree
2018-02-26
Aleksei Iupinov
Advice users on
infinite outp
u
t of
TPI
commit
|
commitdiff
|
tree
2018-02-26
M
a
rk Abraham
O
rganize for recording 2016-
e
ra release notes a
n
d add
.
.
.
commit
|
commitdiff
|
tree
2018-02-23
Berk H
e
ss
Fix
m
d
integ
r
a
t
or
w
ith
Nose
-
H
o
over coup
l
ing
commit
|
commitdiff
|
tree
2018-02-21
Mark Abra
h
am
Enhanced docs of pimpl
pointer help
e
r
commit
|
commitdiff
|
tree
2018-02-16
Mark Abraham
Merge bra
n
ch release
-
2016 into re
l
ease
-
2018
commit
|
commitdiff
|
tree
2018-02-16
M
a
rk Ab
r
aham
Bumped patch ver
s
i
o
n f
o
r next r
e
lease
commit
|
commitdiff
|
tree
2018-02-16
Berk Hess
Correct m
u
ltisim MP
I
barrier
commit
|
commitdiff
|
tree
2018-02-16
Mark
A
brah
a
m
Mer
g
e branch rel
e
ase-2018 into
m
aster
commit
|
commitdiff
|
tree
2018-02-16
Mark Abraha
m
Versi
o
n
2
016
.
5
commit
|
commitdiff
|
tree
2018-02-15
Mark Abra
h
a
m
Use
s
t
ruct
f
or checkpo
i
nt header co
n
tents
commit
|
commitdiff
|
tree
2018-02-15
A
leksei Iupino
v
Update
F
FTW build to 3
.
3
.
7
commit
|
commitdiff
|
tree
2018-02-14
Mark Abr
a
h
am
Remove re
a
d_checkpoint_state
commit
|
commitdiff
|
tree
2018-02-14
Berk Hess
Remove supp
o
rt for tpx version before 58/gmx
4
.
0
commit
|
commitdiff
|
tree
2018-02-14
Mark Abraham
Use std::vector for checkpoint outputf
i
l
e
s
commit
|
commitdiff
|
tree
2018-02-14
Mark Abraham
Merg
e
br
a
nch release-2016 into release-2018
commit
|
commitdiff
|
tree
2018-02-14
Berk Hess
Fix rang
e
b
u
g in a
d
d_
s
election_gro
u
ps in tngio
.
cpp
commit
|
commitdiff
|
tree
2018-02-14
Aleksei I
u
pinov
Replace the r
e
main
i
n
g EXPE
C
T_
D
E
A
T
H with EXPECT_DEATH_I
F
_SUPP
.
.
.
commit
|
commitdiff
|
tree
2018-02-14
Aleks
e
i Iu
p
ino
v
A
d
d De
v
iceBu
f
fer
as a typedef
f
or cl_me
m
/devi
c
e
ponter
commit
|
commitdiff
|
tree
2018-02-14
Szilárd Pál
l
Re
m
ove bar
r
i
e
rs
p
rev
e
nting
texture reference
r
a
ces
commit
|
commitdiff
|
tree
2018-02-14
Berk
Hess
Fi
x
gro
m
pp
n
et charge check
commit
|
commitdiff
|
tree
2018-02-14
Berk Hess
Fix grompp
n
et
c
h
arg
e
check
commit
|
commitdiff
|
tree
2018-02-14
Mark A
b
raham
Prepare relea
s
e
notes f
o
r 2018
.
1
commit
|
commitdiff
|
tree
2018-02-13
Ma
r
k Abraha
m
Use death test only wh
e
n sup
p
orted
commit
|
commitdiff
|
tree
2018-02-13
M
a
r
k
Abraham
Sep
a
r
a
te multisim
from commrec
commit
|
commitdiff
|
tree
2018-02-12
Ma
r
k Abraham
Analyse th
r
e
a
ds o
n
node
b
efo
r
e se
t
t
ing
a
f
finities
commit
|
commitdiff
|
tree
2018-02-12
Mark Abraham
Fix
readi
n
g old force field
f
il
e
s
commit
|
commitdiff
|
tree
2018-02-09
Mark
A
b
raham
Merge branch release-2018
commit
|
commitdiff
|
tree
2018-02-08
Mark Abraha
m
Merge "
M
erge
b
ranch release-
2
016 int
o
r
eleas
e
-2018
.
.
.
commit
|
commitdiff
|
tree
2018-02-08
Mark A
b
raham
Merge branch
rele
a
se-2016 in
t
o
r
ele
a
se-2
0
18
commit
|
commitdiff
|
tree
2018-02-08
Alekse
i
Iupin
o
v
Enable debug FP
e
x
c
eptio
n
s withou
t
TP
I
, not with
TPI
commit
|
commitdiff
|
tree
2018-02-08
Mark Abrah
a
m
Merge
"
Merge b
r
a
n
ch
'
release-2018' into
m
a
ster"
commit
|
commitdiff
|
tree
2018-02-06
Mark
Abrah
a
m
P
revent log
file
e
ner
g
y average print
i
ng dividing by
.
.
.
commit
|
commitdiff
|
tree
2018-02-02
Aleksei Iup
i
nov
Don
'
t pri
n
t
i
mpo
s
sibl
e
CUDA
vers
i
on numbe
r
s in absence
.
.
.
commit
|
commitdiff
|
tree
2018-02-01
Paul Bauer
A
dd information for
n2
t
f
i
l
e
fo
r
mat
commit
|
commitdiff
|
tree
2018-01-27
Mark Abraham
Remove unused declara
t
ion
commit
|
commitdiff
|
tree
2018-01-25
Mark Abraham
Remove
u
n
us
e
d f
i
elds
o
f t
_
c
ommrec
commit
|
commitdiff
|
tree
2018-01-25
Mar
k
A
braham
Reduced
inc
l
udes o
f
common headers
i
n header
s
commit
|
commitdiff
|
tree
2018-01-25
Mark Abrah
a
m
Removed m
d
run -
m
ulti
commit
|
commitdiff
|
tree
2018-01-24
Mark Abraham
Change multi-sim test
s
to use -mult
i
dir
commit
|
commitdiff
|
tree
2018-01-24
M
a
rk
Abraham
Remove gmx_inline
commit
|
commitdiff
|
tree
2018-01-24
Mark Abraham
Teach
i
n
clude sorter to ignore
cmake-
t
est
files
commit
|
commitdiff
|
tree
2018-01-24
Ma
r
k Abraham
Move Windows icc
c
o
nfig to pos
t
-submit t
e
sting
commit
|
commitdiff
|
tree
2018-01-24
Mar
k
Abraham
R
e
place gmx_bo
o
l wit
h
bo
o
l in
b
itmask fun
c
tions
commit
|
commitdiff
|
tree
2018-01-23
M
a
r
k Abraham
Remo
v
e support for imp
l
icit so
l
v
a
tion
commit
|
commitdiff
|
tree
2018-01-23
Mark A
b
raham
Rem
o
v
e
t
o
p
ology su
p
port for imp
l
icit solv
a
t
i
on
commit
|
commitdiff
|
tree
2018-01-23
A
lekse
i
Iupinov
Test PME CPU/GPU with walls a
n
d box scaling
commit
|
commitdiff
|
tree
2018-01-23
Aleksei Iu
p
inov
W
r
a
p
t
he PME testing
l
o
op in a me
t
h
od
f
or
extensibi
l
ity
commit
|
commitdiff
|
tree
2018-01-23
Mar
k
A
b
raham
Preliminary clean
u
p be
f
ore re
m
oving ifdef cplus
p
lus
commit
|
commitdiff
|
tree
2018-01-19
Aleksei Iup
i
nov
Add a death
t
est for the duplicate inp
u
t
r
ec
keys checking
commit
|
commitdiff
|
tree
2018-01-19
Mark
A
brah
a
m
Merge "Merg
e
branch 'rele
a
se-2018'
into master"
commit
|
commitdiff
|
tree
2018-01-19
Al
e
ksei
I
u
p
ino
v
Rena
m
e class Bi
a
s
R
e
a
der to struct
Bias
O
u
tput
S
etup
commit
|
commitdiff
|
tree
2018-01-19
M
a
r
k Abraham
Add d
e
v-guide docs for automatic update of regr
e
ssi
o
ntests
commit
|
commitdiff
|
tree
2018-01-19
A
l
eksei Iupino
v
M
a
ke the
r
efe
r
en
c
e data va
r
iables local
i
n Get
I
rTest
commit
|
commitdiff
|
tree
2018-01-19
Mark Abraham
Fixes for issues fou
n
d
b
y
clang 6
commit
|
commitdiff
|
tree
2018-01-18
M
a
rk Abraham
R
e
move support for
B
lue
G
ene
commit
|
commitdiff
|
tree
2018-01-18
Berk
H
ess
Fix COMM removal on part of the sy
s
tem
commit
|
commitdiff
|
tree
2018-01-18
P
aul Bauer
Add contribution information to webpage
commit
|
commitdiff
|
tree
2018-01-17
Aleksei I
u
pinov
Fix
b
o
x
s
c
a
l
i
n
g in PM
E
m
i
xed mode
commit
|
commitdiff
|
tree
2018-01-17
B
e
rk Hess
R
e-enable GPU with wa
l
ls a
n
d
1 ene
r
g
y
gro
u
p
commit
|
commitdiff
|
tree
2018-01-16
Mar
k
Abraham
Merge
"
Merge release-20
1
8 into mas
t
er"
commit
|
commitdiff
|
tree
2018-01-16
Rola
n
d
S
c
hulz
Merge release-20
1
8 i
n
to
master
commit
|
commitdiff
|
tree
2018-01-16
Be
r
k Hess
Avoid mdr
u
n
e
cho
i
ng "No op
t
ion -multi
"
commit
|
commitdiff
|
tree
2018-01-11
Mark Abraham
Bumped version for n
e
xt patch re
l
ease
commit
|
commitdiff
|
tree
2018-01-11
Ma
r
k Abraham
Ve
r
s
i
on 2018
commit
|
commitdiff
|
tree
next