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Clean up cmake build host detection
2017-07-14
Mark Abraham
Clean up cma
k
e build host detection
commit
|
commitdiff
|
tree
2017-07-13
Mark Ab
r
a
h
am
Clean
u
p gmx_mdrun()
commit
|
commitdiff
|
tree
2017-07-13
Mark Abraham
Cleaned
up
mdru
n
ner_start_threa
d
s
commit
|
commitdiff
|
tree
2017-07-11
Rol
a
nd Sch
u
lz
PM
E
-gather: make variables local and c
o
nst
commit
|
commitdiff
|
tree
2017-07-11
T
eemu Murtola
S
u
ppor
t
s
c
o
p
ed key-value tre
e
transform rules
commit
|
commitdiff
|
tree
2017-07-07
Mark
A
bra
h
a
m
Refactor error
h
a
ndling in init_gpu
commit
|
commitdiff
|
tree
2017-07-04
M
a
rk Abra
h
a
m
C
l
ean up pick_nbnxn_reso
u
rces
commit
|
commitdiff
|
tree
2017-07-01
Mark Abr
a
h
a
m
Cleaned
up GPU e
m
u
l
at
i
on lo
g
i
c
commit
|
commitdiff
|
tree
2017-06-30
Teemu Murtol
a
Fix boole
a
n
s
erializa
t
ion
commit
|
commitdiff
|
tree
2017-06-30
Teemu
Murto
l
a
Ext
e
nd key-valu
e
tree c
o
mparison and tests
commit
|
commitdiff
|
tree
2017-06-28
M
a
rk Abraha
m
Cleaned up
h
igh-level b
o
olean variable naming
commit
|
commitdiff
|
tree
2017-06-28
Mark Abraham
Merge branch release-2016
commit
|
commitdiff
|
tree
2017-06-27
Teemu Murt
o
la
Do not use c
o
nf-
m
an
.
py for non-manpage doc buil
d
s
commit
|
commitdiff
|
tree
2017-06-27
Ma
r
k A
b
raham
Minor im
p
rov
e
me
n
ts to
t
est configs
commit
|
commitdiff
|
tree
2017-06-26
Erik Li
n
da
h
l
Fix
A
RM NEON s
i
md debug
b
uilds
commit
|
commitdiff
|
tree
2017-06-26
S
z
il
á
rd Páll
A
d
d ARM_NEON
_
A
S
I
M
D p
o
st-s
u
b
mit te
s
t
commit
|
commitdiff
|
tree
2017-06-26
Jiri Kraus
Updated app
l
ication clock handlin
g
on P
a
sc
a
l+ GPUs
commit
|
commitdiff
|
tree
2017-06-22
M
a
rk Abraham
Conso
l
i
d
ated lo
g
ic for cho
o
sing num
b
er of thread-MPI
.
.
.
commit
|
commitdiff
|
tree
2017-06-22
M
a
r
k
A
b
raham
Replace misname
d
nbnxn_gpu_ac
c
e
l
eration_
s
upporte
d
commit
|
commitdiff
|
tree
2017-06-22
Mark Abr
a
h
a
m
Conso
l
idate and
f
i
x logic for mdr
u
n -
n
b
a
nd -gpuid
commit
|
commitdiff
|
tree
2017-06-21
Szilárd P
á
ll
Re-enable los
t
DD wa
r
ning + minor code modernization
commit
|
commitdiff
|
tree
2017-06-21
M
ark
A
b
raham
Re
f
or
m
ngpu variable
commit
|
commitdiff
|
tree
2017-06-21
Mark Abr
a
h
a
m
Remove bUserSetGpu
I
ds fi
e
l
d
commit
|
commitdiff
|
tree
2017-06-12
Mark Abraham
Move
g
mx_pa
r
se_g
p
u_i
d
out of c
h
ecki
n
g function
commit
|
commitdiff
|
tree
2017-06-12
Aleksei
Iupi
n
ov
Store a physic
a
l
node commu
n
i
c
ator in t_
c
om
m
rec
commit
|
commitdiff
|
tree
2017-06-11
Magnus Lundborg
Updated TNG to ve
r
sion 1
.
8
commit
|
commitdiff
|
tree
2017-05-31
Mark Abraham
New quote
commit
|
commitdiff
|
tree
2017-05-29
Teemu
Mu
r
t
o
la
Av
o
id some incorrec
t
behavior
with gmx solvate
commit
|
commitdiff
|
tree
2017-05-29
Teemu Murtola
R
e
m
ove pbcutil
<-> mdtypes cyclic depe
n
d
enc
y
commit
|
commitdiff
|
tree
2017-05-29
Vedr
a
n
Miletić
Stan
d
ardize use of
|
G
romacs| in reST docs
commit
|
commitdiff
|
tree
2017-05-26
Mark
Abraham
Test invsixt
h
root func
t
i
o
n as i
n
t
e
nded
commit
|
commitdiff
|
tree
2017-05-15
Mark Abraham
Updated use
o
f compiler spe
c
ifiers in testi
n
g
commit
|
commitdiff
|
tree
2017-05-15
Mark Abraham
Updated use of
gcc-5 specifiers
commit
|
commitdiff
|
tree
2017-05-15
Mark Abraha
m
Update clang static
analyzer slave to use version 4
commit
|
commitdiff
|
tree
2017-05-14
Mark Abraha
m
Update clang-4
commit
|
commitdiff
|
tree
2017-05-14
Justin Lemkul
C
l
arifications to editco
n
f he
l
p
te
x
t
.
commit
|
commitdiff
|
tree
2017-05-14
Just
i
n Lemkul
Clarificat
i
ons to editconf help tex
t
.
commit
|
commitdiff
|
tree
2017-05-09
Mark Ab
r
aham
Fi
x
formattin
g
of
M
K
L
cmake docs
commit
|
commitdiff
|
tree
2017-05-09
Mark
A
bra
h
am
M
erge bra
n
ch relea
s
e
-
2016
commit
|
commitdiff
|
tree
2017-05-09
Mark Abraham
C
l
ea
n
ed u
p
memo
r
y
usage i
n
gmx t
r
a
j
a
nd trjconv
commit
|
commitdiff
|
tree
2017-04-19
Be
r
k H
e
s
s
F
ix unus
e
d SIMD PME table ke
r
nel
commit
|
commitdiff
|
tree
2017-04-17
Mark Abraham
Minor c
h
ange
t
o
G
PU compatibility re
p
orting han
d
l
i
ng
commit
|
commitdiff
|
tree
2017-04-17
Mark Abraham
Pro
p
ose a post-submit matrix
commit
|
commitdiff
|
tree
2017-04-17
Teemu Murtol
a
Consiste
n
t a
p
proach for whole-
p
rogram
t
ests
commit
|
commitdiff
|
tree
2017-03-31
Mark
Abraham
Merge
b
ranch release-
2
016
commit
|
commitdiff
|
tree
2017-03-22
Mark Abraham
Add section to us
e
r
guide for ma
n
a
g
ing simulat
i
ons
commit
|
commitdiff
|
tree
2017-03-17
M
.
Eric Irrgang
Add
an extra verbose
t
a
rget for
docs
commit
|
commitdiff
|
tree
2017-03-16
Szilárd Páll
Print c
o
de of
un
k
n
own OpenCL error
commit
|
commitdiff
|
tree
2017-03-14
M
a
rk Abra
h
am
Merge br
a
nch relea
s
e-2016
commit
|
commitdiff
|
tree
2017-03-14
Mark
A
brah
a
m
B
u
mp
e
d version to prepare for next patch re
l
ease
commit
|
commitdiff
|
tree
2017-03-13
M
ark Abra
h
am
V
e
rsion
20
1
6
.
3
commit
|
commitdiff
|
tree
2017-03-13
Mark Abra
h
am
M
o
d
e
r
n
ize write_inpfile
commit
|
commitdiff
|
tree
2017-03-13
Mark Abraham
M
o
derniz
e
read_inpfile
commit
|
commitdiff
|
tree
2017-03-13
Ake Sand
g
ren
Fix tune_pme detectio
n
of GPU support
commit
|
commitdiff
|
tree
2017-03-13
Ake Sandg
r
en
Fix spacing in tune
_
pme call to thread-mpi mdrun
commit
|
commitdiff
|
tree
2017-03-09
Szilárd Páll
Fix mdrun hangin
g
upon e
x
it wi
t
h sep PME ranks
commit
|
commitdiff
|
tree
2017-03-07
Mark Abraham
Fix m
i
no
r
issues in
g
mx tra
j
-av
-af
commit
|
commitdiff
|
tree
2017-03-04
Teemu Murto
l
a
Remove MDModules u
s
e fro
m
m
dlib
commit
|
commitdiff
|
tree
2017-03-04
David
van d
e
r Spoel
Remo
v
e
s
r
o
gu
e
p
rinting t
o
x
vg
f
ile in gmx min
d
ist
commit
|
commitdiff
|
tree
2017-03-04
Teemu Murtola
S
plit md modu
l
e facets
t
o
d
ifferent interfaces
commit
|
commitdiff
|
tree
2017-03-04
M
a
rk Abraham
Fixes
f
or xl
c
ompilers 13
.
1
.
5 on Power8
commit
|
commitdiff
|
tree
2017-02-20
Mark Abra
h
am
Add t
e
sts for old gmx energy func
t
ionality
commit
|
commitdiff
|
tree
2017-02-17
Mark Abraham
U
s
e gmx
:
:Mut
e
x and g
m
x::lock_guard t
o
fix some issu
e
s
commit
|
commitdiff
|
tree
2017-02-15
Mark Abraha
m
Merg
e
bra
n
ch release
-
5-1 into
r
el
e
as
e
-20
1
6
commit
|
commitdiff
|
tree
2017-02-14
Mark Ab
r
aham
Reduce compila
t
ion
c
oupl
i
ng
commit
|
commitdiff
|
tree
2017-02-10
Mark Abr
a
ha
m
Corrected outp
u
t
o
f gmx do_d
s
sp -sc
commit
|
commitdiff
|
tree
2017-02-09
T
e
emu Murtola
Mu
l
t
i
-rank thread aff
i
n
i
ty t
e
sts
commit
|
commitdiff
|
tree
2017-02-09
Mark
Abraham
Complete the removal of
st
a
teful RNG
commit
|
commitdiff
|
tree
2017-02-09
M
a
rk Abraham
Improved state_
c
h
a
nge_
n
atoms and used it more
commit
|
commitdiff
|
tree
2017-02-09
Teem
u
Murtola
Document k
e
y-valu
e
tree transfor
m
s and improv
e
che
c
ks
commit
|
commitdiff
|
tree
2017-02-08
Mark Abraha
m
Extend seri
a
liz
a
t
ion to gm
x
_int64_t
commit
|
commitdiff
|
tree
2017-02-08
Teemu Murto
l
a
Generic KeyV
a
lueTree br
o
adcast
commit
|
commitdiff
|
tree
2017-02-08
Tee
m
u Mur
t
o
la
Gener
i
c gmx
c
heck im
p
lementation with KeyValueTree
commit
|
commitdiff
|
tree
2017-02-08
Teemu Murt
o
la
Generic gmx
dump implementation
f
or K
e
yValueTree
commit
|
commitdiff
|
tree
2017-02-08
Teemu Murtola
Generic tpr handling f
o
r electri
c
field
commit
|
commitdiff
|
tree
2017-02-08
A
l
ekse
i
Iupinov
PME force g
a
thering
tests
commit
|
commitdiff
|
tree
2017-02-08
A
leksei Iupinov
Fix invalid
t
riclinic box
i
n t
h
e PME test
d
ata
commit
|
commitdiff
|
tree
2017-02-08
Mark
Abraham
Give
M
D
Modules responsibility for opt
i
on handl
i
ng
commit
|
commitdiff
|
tree
2017-02-07
Vedran Miletić
Docu
m
en
t
runnin
g
Clang stat
i
c anal
y
zer manually
commit
|
commitdiff
|
tree
2017-02-07
Mark Abraham
Merge branch release-
2
016
commit
|
commitdiff
|
tree
2017-02-07
Mark Abraham
Bumped version to
prep
a
re for next
p
atch relea
s
e
commit
|
commitdiff
|
tree
2017-02-07
Ma
r
k Abraham
Vers
i
on 2016
.
2
commit
|
commitdiff
|
tree
2017-02-07
Berk Hess
Ad
d
mdp opt
i
on
check
w
ith decoupled modes
commit
|
commitdiff
|
tree
2017-02-05
Mark
A
brah
a
m
Merge b
r
a
n
ch release-5-
1
i
n
to release-2016
commit
|
commitdiff
|
tree
2017-02-03
Mark Abraham
Remo
v
e
t
yp
e
de
f
str
u
ct in
some mdt
y
pes f
i
les
commit
|
commitdiff
|
tree
2017-01-31
Mark
A
b
r
a
ham
Mer
g
e
branch release-5-1 into releas
e
-2016
commit
|
commitdiff
|
tree
2017-01-24
Ale
k
sei Iupinov
PME spline compu
t
at
i
on and charge spreadi
n
g
te
s
ts
commit
|
commitdiff
|
tree
2017-01-24
Szilárd Pá
l
l
Remove unused arg
u
m
e
n
t in GPU kernels
commit
|
commitdiff
|
tree
2017-01-24
A
l
eks
e
i Iupinov
Add c
o
n
s
t
q
ualifier to some PME
spread arguments
commit
|
commitdiff
|
tree
2017-01-23
Mark Abr
a
h
a
m
Stopped header files includ
i
ng state
.
h
commit
|
commitdiff
|
tree
2017-01-23
Davi
d
van der S
p
oel
Added
ref
e
rence for dihedral
function in OPLS
.
commit
|
commitdiff
|
tree
2017-01-22
Ma
r
k
Abraham
Fixed gmx rmsf -
q
-oq
.
commit
|
commitdiff
|
tree
2017-01-21
M
ark Ab
r
ah
a
m
Remove
d
init_state
commit
|
commitdiff
|
tree
2017-01-20
B
e
rk Hess
Disallow overwriting of d
i
hedr
a
l type 9
commit
|
commitdiff
|
tree
2017-01-19
Aleksei Iup
i
no
v
PME B-Splin
e
moduli computatio
n
u
n
i
t test
commit
|
commitdiff
|
tree
2017-01-19
Berk He
s
s
Fix PME order and grid size checks
commit
|
commitdiff
|
tree
2017-01-18
Roland Schulz
Add AlignedArray
commit
|
commitdiff
|
tree
2017-01-14
Mark Abraham
Mer
g
e branch release
-
2016
commit
|
commitdiff
|
tree
2017-01-06
Mar
k
Abrah
a
m
Docum
e
nt ISer
i
a
l
ize
r
class
commit
|
commitdiff
|
tree
2017-01-05
Roland
S
chulz
F
i
x unitialized memory
a
ccess
commit
|
commitdiff
|
tree
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