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Fix cmake Sphinx detection for versions >1.6.4
2018-03-29
Paul B
a
uer
Fix
cmake Sphinx detection for
versi
o
ns >1
.
6
.
4
commit
|
commitdiff
|
tree
2018-03-29
Szi
l
árd
P
áll
Switch C
U
DA 9
.
0/gcc 5 test to CU
D
A
9
.
1/gcc 6
commit
|
commitdiff
|
tree
2018-03-29
Berk H
e
ss
Modulari
z
e pull_coord_work_t
commit
|
commitdiff
|
tree
2018-03-28
Mark Abraham
F
r
e
e
mor
e
me
m
ory in gr
o
mpp and mdrun
commit
|
commitdiff
|
tree
2018-03-28
B
e
rk Hess
Remove
mols from
gmx_mt
o
p_t
commit
|
commitdiff
|
tree
2018-03-21
David van der S
p
oel
R
e
n
amed entropy
.
* t
o
thermoch
e
mistry
.
*
commit
|
commitdiff
|
tree
2018-03-20
Mark Abraham
Update use of gp
u
_
id in Je
n
kins
commit
|
commitdiff
|
tree
2018-03-20
Mark
A
b
raham
Add helper function to make a vector
f
r
om an ArrayRef
commit
|
commitdiff
|
tree
2018-03-16
Paul Bau
e
r
Only free topology when a
l
loc
a
t
ed
commit
|
commitdiff
|
tree
2018-03-14
Mark Abraha
m
Make a
persiste
n
t physi
c
al node c
o
mm
u
nic
a
tor
commit
|
commitdiff
|
tree
2018-03-13
Szilárd
Páll
Require
OpenC
L
1
.
2
commit
|
commitdiff
|
tree
2018-03-13
Mark Abraham
I
ntro
d
u
c
e
const
r
ain_s
h
ake
commit
|
commitdiff
|
tree
2018-03-13
Mar
k
A
b
ra
h
am
Merge
"Merge branch release-2
0
18"
commit
|
commitdiff
|
tree
2018-03-06
Berk Hess
Convert t_filen
m
to C++
commit
|
commitdiff
|
tree
2018-03-06
Mar
k
Abraham
Merge branch relea
s
e-20
1
8
commit
|
commitdiff
|
tree
2018-03-06
Mark Abrah
a
m
Fix
e
d dvdla
m
bda for
SHAKE + FE
commit
|
commitdiff
|
tree
2018-03-05
Szilárd Páll
Add to the contributor sec
t
ion
commit
|
commitdiff
|
tree
2018-03-01
Berk Hess
Detect
A
MD SMT topology
commit
|
commitdiff
|
tree
2018-02-28
Mark Abraham
Moved and remove
d
c
o
n
s
train
t
code
commit
|
commitdiff
|
tree
2018-02-28
Mark
A
braham
Reorganized const
r
aint
co
d
e
commit
|
commitdiff
|
tree
2018-02-27
Mark Abraham
Fix GPU utils test
commit
|
commitdiff
|
tree
2018-02-26
Pa
u
l
B
a
uer
Change
T
NG file openi
n
g
commit
|
commitdiff
|
tree
2018-02-26
M
ark
Abraham
Per
m
it de
f
ine
.
mdp field t
o
assi
g
n
values
commit
|
commitdiff
|
tree
2018-02-26
Aleksei Iupin
o
v
A
dvice user
s
on in
f
inite output
of TPI
commit
|
commitdiff
|
tree
2018-02-26
Mark Abraham
Organize fo
r
rec
o
rding 2016-er
a
rel
e
ase notes and add
.
.
.
commit
|
commitdiff
|
tree
2018-02-23
B
e
rk
H
e
s
s
Fix md
i
ntegrator with Nose-Hoover
coupling
commit
|
commitdiff
|
tree
2018-02-21
M
ark Abr
a
ham
Enhanc
e
d docs
of pimpl
p
ointer helper
commit
|
commitdiff
|
tree
2018-02-16
Mark Abraham
M
erge branch release-2016 i
n
to rel
e
ase-2018
commit
|
commitdiff
|
tree
2018-02-16
M
ark Abraham
B
u
mped p
a
tch version for next
r
e
lea
s
e
commit
|
commitdiff
|
tree
2018-02-16
B
e
rk Hess
Correct multi
s
im
M
PI barri
e
r
commit
|
commitdiff
|
tree
2018-02-16
Mark Abraham
Merge
br
a
nch releas
e
-2018
i
nto
m
aster
commit
|
commitdiff
|
tree
2018-02-16
Mark Abraham
Vers
i
o
n
20
1
6
.
5
commit
|
commitdiff
|
tree
2018-02-15
Mark Ab
r
aham
Use struct for checkpoint header contents
commit
|
commitdiff
|
tree
2018-02-15
Al
e
ksei Iupino
v
Update FFTW b
u
ild to 3
.
3
.
7
commit
|
commitdiff
|
tree
2018-02-14
Mark
A
braham
Remove read_checkpoi
n
t
_stat
e
commit
|
commitdiff
|
tree
2018-02-14
Be
r
k
Hess
Remove su
p
port for tpx version before 58/gmx4
.
0
commit
|
commitdiff
|
tree
2018-02-14
M
a
r
k
A
braham
Use
s
td::vecto
r
fo
r
checkpoint outputfiles
commit
|
commitdiff
|
tree
2018-02-14
Mark Ab
r
aham
Merge branch release
-
2016 i
n
to releas
e
-2018
commit
|
commitdiff
|
tree
2018-02-14
B
e
rk Hess
Fix range bug in
add_selection_grou
p
s in tn
g
i
o
.
cpp
commit
|
commitdiff
|
tree
2018-02-14
Ale
k
sei
I
upi
n
ov
Replac
e
the remai
n
ing EXP
E
CT_DEATH with EXPECT_DEATH_
I
F_SUP
P
.
.
.
commit
|
commitdiff
|
tree
2018-02-14
Alek
s
ei Iupinov
Add DeviceBuffer a
s
a typedef f
o
r cl_mem/device p
o
nter
commit
|
commitdiff
|
tree
2018-02-14
S
z
i
lár
d
P
áll
Remove bar
r
iers preventing text
u
re re
f
eren
c
e race
s
commit
|
commitdiff
|
tree
2018-02-14
Berk
Hess
Fix
g
r
ompp net c
h
a
r
ge check
commit
|
commitdiff
|
tree
2018-02-14
B
e
r
k Hess
Fix grompp n
e
t
c
harge check
commit
|
commitdiff
|
tree
2018-02-14
Mark Abraham
Prepare release note
s
for 201
8
.
1
commit
|
commitdiff
|
tree
2018-02-13
M
a
r
k Abraha
m
U
se
death test only
w
hen supported
commit
|
commitdiff
|
tree
2018-02-13
Mark Abraham
Separate mul
t
isim from comm
r
ec
commit
|
commitdiff
|
tree
2018-02-12
M
ark Abraham
Anal
y
se threads on
node before s
e
tti
n
g affinities
commit
|
commitdiff
|
tree
2018-02-12
Mark Abraham
Fix reading old f
o
rce field files
commit
|
commitdiff
|
tree
2018-02-09
Mark A
b
raham
Merge
b
r
a
nc
h
release-2
0
18
commit
|
commitdiff
|
tree
2018-02-08
M
a
rk Abraham
Merge "Merge bra
n
c
h re
l
ease-2
0
16 into release-2018
.
.
.
commit
|
commitdiff
|
tree
2018-02-08
Mark Abraha
m
Merge
b
r
anch
release
-
201
6
into release-
2
018
commit
|
commitdiff
|
tree
2018-02-08
A
l
e
ksei Iupinov
Enable
debug F
P
exceptions
w
i
thout TPI, not
with TPI
commit
|
commitdiff
|
tree
2018-02-08
Mark Abra
h
a
m
Merge "Merge branch 'releas
e
-
2
0
1
8' into m
a
st
e
r"
commit
|
commitdiff
|
tree
2018-02-06
Mark A
b
r
a
ham
Preven
t
log file energy average printing dividing by
.
.
.
commit
|
commitdiff
|
tree
2018-02-02
Aleksei Iupinov
Don't p
r
int
impo
s
sible CUDA version num
b
ers in abse
n
ce
.
.
.
commit
|
commitdiff
|
tree
2018-02-01
Paul Bauer
Add
i
nformation f
o
r n2t
f
ile format
commit
|
commitdiff
|
tree
2018-01-27
Mark
A
braham
Remove un
u
sed decl
a
rat
i
on
commit
|
commitdiff
|
tree
2018-01-25
Ma
r
k Abraham
Remove unused field
s
of t_commrec
commit
|
commitdiff
|
tree
2018-01-25
Mark
A
braha
m
Reduc
e
d includes of
c
ommon headers in headers
commit
|
commitdiff
|
tree
2018-01-25
Mark Abr
a
h
a
m
Remov
e
d mdru
n
-
m
ul
t
i
commit
|
commitdiff
|
tree
2018-01-24
Mark Abraham
Cha
n
ge
m
u
lti-
s
im tests to us
e
-mult
i
d
ir
commit
|
commitdiff
|
tree
2018-01-24
M
ark Abrah
a
m
Remove g
m
x_inline
commit
|
commitdiff
|
tree
2018-01-24
Mark Abraham
Te
a
c
h
include sorter
to
i
g
nore cmak
e
-test files
commit
|
commitdiff
|
tree
2018-01-24
Mark Abr
a
ham
Move W
i
ndo
w
s icc
c
onfig t
o
pos
t
-submit testing
commit
|
commitdiff
|
tree
2018-01-24
M
ark Abraham
Replace gmx
_
bool with bo
o
l in bi
t
ma
s
k functions
commit
|
commitdiff
|
tree
2018-01-23
M
a
rk Abra
h
a
m
Remove
support for implicit sol
v
ation
commit
|
commitdiff
|
tree
2018-01-23
Mark Abr
a
ham
Remove topol
o
g
y
s
u
pport
f
o
r
i
m
plicit s
o
l
v
ation
commit
|
commitdiff
|
tree
2018-01-23
Ale
k
sei Iup
i
nov
T
e
s
t P
M
E CP
U
/GPU
with wal
l
s and
box
s
calin
g
commit
|
commitdiff
|
tree
2018-01-23
Aleksei Iupinov
Wrap the PME
t
e
sti
n
g l
o
op
i
n a method for
exten
s
ibility
commit
|
commitdiff
|
tree
2018-01-23
M
a
rk Abraha
m
Prelimi
n
ary
c
le
a
nup b
e
fore rem
o
ving
i
fd
e
f cp
l
uspl
u
s
commit
|
commitdiff
|
tree
2018-01-19
A
leksei Iup
i
n
o
v
Add a death tes
t
fo
r
the d
u
plic
a
te inputrec keys checkin
g
commit
|
commitdiff
|
tree
2018-01-19
Mark Abraham
M
e
rge "
M
erg
e
bra
n
c
h 'r
e
lease-
2
018' in
t
o master"
commit
|
commitdiff
|
tree
2018-01-19
Aleksei Iupinov
Re
n
ame cla
s
s B
i
asReader to
s
t
r
uct BiasOutputSetup
commit
|
commitdiff
|
tree
2018-01-19
Mark Abraham
Add dev-guide docs for
auto
m
atic update
of
regress
i
ontests
commit
|
commitdiff
|
tree
2018-01-19
A
leksei Iupinov
Make the ref
e
rence data va
r
iables local in GetIrTest
commit
|
commitdiff
|
tree
2018-01-19
Mark Abraham
Fixes
f
or
issues
found by clang
6
commit
|
commitdiff
|
tree
2018-01-18
M
ark Abraham
Remove sup
p
ort
f
or BlueGe
n
e
commit
|
commitdiff
|
tree
2018-01-18
Berk
H
es
s
Fix C
O
MM rem
o
val on par
t
of
t
he
s
y
stem
commit
|
commitdiff
|
tree
2018-01-18
Paul Bauer
Add contri
b
ution informatio
n
to
webpage
commit
|
commitdiff
|
tree
2018-01-17
Alek
s
ei Iupinov
Fix
box scaling i
n
PME
m
ixed
m
ode
commit
|
commitdiff
|
tree
2018-01-17
Berk Hess
Re-enable GP
U
with wa
l
ls and
1 energy gr
o
u
p
commit
|
commitdiff
|
tree
2018-01-16
M
a
rk Abraham
Mer
g
e "Merge release-2018 into mast
e
r"
commit
|
commitdiff
|
tree
2018-01-16
Roland Schulz
M
e
rge
r
elease-2018 into master
commit
|
commitdiff
|
tree
2018-01-16
Berk Hess
Avoid
m
drun echoing "No option -multi"
commit
|
commitdiff
|
tree
2018-01-11
M
a
rk Abrah
a
m
Bumped ver
s
ion
f
or next patch r
e
leas
e
commit
|
commitdiff
|
tree
2018-01-11
Mark A
b
raham
Version 2018
commit
|
commitdiff
|
tree
2018-01-11
M
a
r
k
A
b
raham
Ann
o
u
n
c
e
i
n u
s
e
r
l
o
g
f
iles
that features are depre
c
ate
d
.
commit
|
commitdiff
|
tree
2018-01-11
Rol
a
nd Schu
l
z
Fix
G
M
X
_E
N
A
BL
E
_AVX512_TESTS
b
e
i
n
g internal
commit
|
commitdiff
|
tree
2018-01-10
Mark Abraham
Fix automated GPU ID assignment
commit
|
commitdiff
|
tree
2018-01-10
Sz
i
l
á
r
d
P
áll
User
guide upda
t
es to GPU sec
t
ion
commit
|
commitdiff
|
tree
2018-01-10
Szilárd
Páll
Rele
a
se notes tweaks
commit
|
commitdiff
|
tree
2018-01-10
Mark Abrah
a
m
Add release
n
o
t
e
s
to source
r
ep
o
commit
|
commitdiff
|
tree
2018-01-10
Erik Lindahl
I
m
prove pdb2g
m
x f
o
r nonstandard residue types
commit
|
commitdiff
|
tree
2018-01-10
Sz
i
lárd
P
á
l
l
Inst
a
ll
guide updates
commit
|
commitdiff
|
tree
2018-01-10
Szilárd Páll
En
v
i
ronment
variable do
c
s ma
i
ntenance
commit
|
commitdiff
|
tree
2018-01-10
Aleksei Iupinov
Do not prin
t
PME c
o
unter br
e
a
k
down if it's empty
commit
|
commitdiff
|
tree
2018-01-10
Mark Abraham
Handle erroneous command line args bett
e
r
commit
|
commitdiff
|
tree
2018-01-10
Erik Lindahl
Clarified gmx rmsf documentati
o
n
commit
|
commitdiff
|
tree
2018-01-09
Mark Abraham
Cle
a
n up user guide for
release
commit
|
commitdiff
|
tree
next