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Decouple task assignment from task execution
2017-08-06
M
a
rk
A
braham
Decouple task
a
ssignment from task execution
commit
|
commitdiff
|
tree
2017-08-04
Mark Abra
h
am
Sto
p
using hw
i
nfo_g for reporting code
commit
|
commitdiff
|
tree
2017-08-03
M
ark Ab
r
aham
Removed unused include st
a
t
ements
commit
|
commitdiff
|
tree
2017-08-02
B
e
rk He
s
s
Clean up matrix inversion
commit
|
commitdiff
|
tree
2017-08-02
Ber
k
H
e
ss
Fix
o
rientation
r
e
s
traint r
e
ference
commit
|
commitdiff
|
tree
2017-08-02
David
van der Spoel
Worked around missing Op
e
nMP i
m
ple
m
entation
in
orire
s
.
commit
|
commitdiff
|
tree
2017-08-01
Mark A
b
r
a
ham
I
n
troduced Md
r
unner high-level clas
s
commit
|
commitdiff
|
tree
2017-07-28
David van der Spoel
Added unit-t
e
st
for orientation res
t
raints output
.
commit
|
commitdiff
|
tree
2017-07-27
Mark Abraham
Enha
n
ce cmake and releng hand
l
ing of GMX_USE_RDTSCP
commit
|
commitdiff
|
tree
2017-07-27
Szilárd Páll
Inform users about the end of run DLB sta
t
e
commit
|
commitdiff
|
tree
2017-07-19
David
van der Spo
e
l
Removed unnecessary static
declarations for
comma
n
d
.
.
.
commit
|
commitdiff
|
tree
2017-07-14
Mark Abraham
Implement
e
d grompp
-
po for options-s
t
yle mdp handling
commit
|
commitdiff
|
tree
2017-07-14
Mark Abr
a
ham
Clean up c
m
ake buil
d
h
o
s
t
dete
c
t
ion
commit
|
commitdiff
|
tree
2017-07-13
Mark Abra
h
am
C
lea
n
up g
m
x_mdrun()
commit
|
commitdiff
|
tree
2017-07-13
Mar
k
Abraham
Cleaned up
m
d
r
unner_sta
r
t_threads
commit
|
commitdiff
|
tree
2017-07-11
Roland Schu
l
z
PME-gat
h
er: make variables local
and const
commit
|
commitdiff
|
tree
2017-07-11
Teemu Murtola
Suppo
r
t s
c
oped
k
ey-valu
e
tree
t
ransform rules
commit
|
commitdiff
|
tree
2017-07-07
Mark Abraham
Refactor erro
r
handling in
i
nit_
g
pu
commit
|
commitdiff
|
tree
2017-07-04
M
ark
A
braham
Clean up
p
ick_nbnxn_resources
commit
|
commitdiff
|
tree
2017-07-01
Mark Abraham
C
l
eaned up GPU emul
a
tion
logi
c
commit
|
commitdiff
|
tree
2017-06-30
Teemu Murtola
Fix
b
oolean serializati
o
n
commit
|
commitdiff
|
tree
2017-06-30
Teemu Mur
t
o
la
Extend key-
v
al
u
e tree c
o
mparison and
t
e
s
t
s
commit
|
commitdiff
|
tree
2017-06-28
Mark Abraham
Cle
a
ned up high-le
v
e
l b
o
olean variable n
a
ming
commit
|
commitdiff
|
tree
2017-06-28
Mark
Abraham
Merge branch
r
elease-20
1
6
commit
|
commitdiff
|
tree
2017-06-27
Teemu Murtol
a
Do n
o
t use con
f
-man
.
py
for
non-manpa
g
e d
o
c builds
commit
|
commitdiff
|
tree
2017-06-27
Mark Abraham
Minor i
m
pr
o
vem
e
nts to tes
t
configs
commit
|
commitdiff
|
tree
2017-06-26
Erik L
i
ndahl
Fi
x
ARM NEON simd debug builds
commit
|
commitdiff
|
tree
2017-06-26
Szilárd Páll
Add
ARM_NEON_ASIMD pos
t
-su
b
mit test
commit
|
commitdiff
|
tree
2017-06-26
Jiri Kra
u
s
Updated applicati
o
n clock handling on Pascal+ GPUs
commit
|
commitdiff
|
tree
2017-06-22
Mark Ab
r
aham
Cons
o
lidate
d
logic for choosing
num
b
er of thr
e
ad-MPI
.
.
.
commit
|
commitdiff
|
tree
2017-06-22
Ma
r
k
A
braham
Replace mi
s
named nbnxn_gpu_accel
e
r
a
tion_supp
o
rte
d
commit
|
commitdiff
|
tree
2017-06-22
Ma
r
k
Abraham
Consolidate and fi
x
logic f
o
r mdrun -nb a
n
d -gpuid
commit
|
commitdiff
|
tree
2017-06-21
S
z
ilárd
P
á
ll
Re
-
enable lost
DD w
a
rning +
m
inor code
m
odernizat
i
o
n
commit
|
commitdiff
|
tree
2017-06-21
Mar
k
Abraham
Reform n
g
pu variable
commit
|
commitdiff
|
tree
2017-06-21
M
a
r
k
Abraham
Remove bUserSetGpu
I
ds
field
commit
|
commitdiff
|
tree
2017-06-12
Mark Abraham
Mov
e
gmx_parse_gpu_id o
u
t of checking function
commit
|
commitdiff
|
tree
2017-06-12
Aleksei Iupinov
Store
a
physical node c
o
mmu
n
icator in t_commrec
commit
|
commitdiff
|
tree
2017-06-11
Magn
u
s Lundborg
Updated TNG
t
o vers
i
o
n 1
.
8
commit
|
commitdiff
|
tree
2017-05-31
Mark Abr
a
h
a
m
New quote
commit
|
commitdiff
|
tree
2017-05-29
T
eemu M
u
rtola
Avoid some incor
r
ect behavio
r
wi
t
h gmx solvate
commit
|
commitdiff
|
tree
2017-05-29
Teemu
M
u
rtola
Remove pbcutil <-> mdt
y
pes
cy
c
lic de
p
e
ndency
commit
|
commitdiff
|
tree
2017-05-29
Vedran
M
iletić
Stan
d
ardize use
o
f |
G
romacs| in reST
docs
commit
|
commitdiff
|
tree
2017-05-26
M
a
r
k Abraham
Tes
t
in
v
six
t
hroot fun
c
ti
o
n as
i
n
te
n
ded
commit
|
commitdiff
|
tree
2017-05-15
Mark Abraham
U
pdated use of comp
i
l
e
r sp
e
c
i
fiers i
n
testing
commit
|
commitdiff
|
tree
2017-05-15
Mark Ab
r
ah
a
m
Up
d
ated
use of gcc
-
5
s
pecifiers
commit
|
commitdiff
|
tree
2017-05-15
Mark Abraham
Update clang stat
i
c
analyzer
slav
e
to use vers
i
on 4
commit
|
commitdiff
|
tree
2017-05-14
Mark Abraham
U
pdate clang-4
commit
|
commitdiff
|
tree
2017-05-14
Justin Lemkul
C
l
arific
a
tions
t
o editconf he
l
p text
.
commit
|
commitdiff
|
tree
2017-05-14
Justin Lemkul
C
larifications
t
o
e
ditconf help t
e
xt
.
commit
|
commitdiff
|
tree
2017-05-09
Mar
k
Abraha
m
Fi
x
formatting of MKL cmake docs
commit
|
commitdiff
|
tree
2017-05-09
Ma
r
k Abraham
Merge br
a
nch re
l
ease-2016
commit
|
commitdiff
|
tree
2017-05-09
Mark Abraham
Cleaned up m
e
mory u
s
age in
gmx t
r
aj and trjconv
commit
|
commitdiff
|
tree
2017-04-19
Berk H
e
ss
F
ix unused S
I
MD PME t
a
b
l
e kernel
commit
|
commitdiff
|
tree
2017-04-17
Mark Abraham
Mi
n
or change
t
o
GPU co
m
patibili
t
y reporting
h
an
d
ling
commit
|
commitdiff
|
tree
2017-04-17
M
ark
A
brah
a
m
Propose a post-submit matrix
commit
|
commitdiff
|
tree
2017-04-17
Teemu Mur
t
ola
Consiste
n
t approa
c
h
f
o
r
wh
o
le-progr
a
m tests
commit
|
commitdiff
|
tree
2017-03-31
Mar
k
A
brah
a
m
Merg
e
branc
h
re
l
ease-2016
commit
|
commitdiff
|
tree
2017-03-22
Mark
Abraham
Add section to user guide f
o
r manag
i
ng simula
t
ions
commit
|
commitdiff
|
tree
2017-03-17
M
.
Eric Irrgang
Add an ex
t
ra v
e
r
b
o
se t
a
rg
e
t fo
r
docs
commit
|
commitdiff
|
tree
2017-03-16
Szi
l
árd
Páll
Print c
o
de
of unk
n
own
O
pen
C
L error
commit
|
commitdiff
|
tree
2017-03-14
Mark Abraham
Merge branch release-2016
commit
|
commitdiff
|
tree
2017-03-14
Mark
A
brah
a
m
Bumped version to pre
p
a
r
e for next
p
atc
h
rele
a
se
commit
|
commitdiff
|
tree
2017-03-13
Mark Abraham
Ve
r
s
ion
2
016
.
3
commit
|
commitdiff
|
tree
2017-03-13
M
a
rk A
b
raham
Modernize write_inpfile
commit
|
commitdiff
|
tree
2017-03-13
Mark Abr
a
ham
Moder
n
iz
e
re
a
d_inpf
i
l
e
commit
|
commitdiff
|
tree
2017-03-13
Ake Sandgren
Fix tune_pme
d
e
t
ection of
G
PU s
u
pport
commit
|
commitdiff
|
tree
2017-03-13
Ake Sandg
r
en
Fix spacing in tune_pme
c
all to thread-
m
pi mdrun
commit
|
commitdiff
|
tree
2017-03-09
Szilárd Pá
l
l
Fix mdrun h
a
ngin
g
upon
e
x
it wi
t
h sep
PME r
a
nks
commit
|
commitdiff
|
tree
2017-03-07
Mark
A
braham
Fix minor
i
ssues i
n
g
mx
t
raj
-av -af
commit
|
commitdiff
|
tree
2017-03-04
Teemu M
u
rto
l
a
Remove MDModules use from
m
d
lib
commit
|
commitdiff
|
tree
2017-03-04
D
a
vid va
n
der Spoel
R
e
m
oves rogue printing
t
o xvg fil
e
in gmx min
d
is
t
commit
|
commitdiff
|
tree
2017-03-04
Teemu
Murto
l
a
Split md mo
d
ule f
a
c
et
s
to d
i
f
f
e
r
ent int
e
rfaces
commit
|
commitdiff
|
tree
2017-03-04
M
ark Abraham
Fixes for xl comp
i
l
ers 13
.
1
.
5
on Pow
e
r
8
commit
|
commitdiff
|
tree
2017-02-20
M
a
rk
Abraham
Ad
d
tests for old
gmx ener
g
y functionality
commit
|
commitdiff
|
tree
2017-02-17
M
a
rk Abraham
Use gmx::Mutex and gmx:
:
lo
c
k_guard to
fix s
o
me
i
ssues
commit
|
commitdiff
|
tree
2017-02-15
Mark Abraham
Merge
b
ranch release-5-1 into
release-2016
commit
|
commitdiff
|
tree
2017-02-14
Mark
A
b
raham
Reduce compilation
co
u
pling
commit
|
commitdiff
|
tree
2017-02-10
M
ark A
b
raham
C
or
r
ect
e
d output of
gmx do_dssp -sc
commit
|
commitdiff
|
tree
2017-02-09
Teem
u
Murtola
Multi-
r
ank thread affin
i
ty
tests
commit
|
commitdiff
|
tree
2017-02-09
Mark Ab
r
a
h
am
Complete the removal
of s
t
ateful RNG
commit
|
commitdiff
|
tree
2017-02-09
Mark Abraham
Improved stat
e
_change_natoms and used it
more
commit
|
commitdiff
|
tree
2017-02-09
Teemu Murtola
Document key-value
tree transforms
a
n
d impr
o
ve checks
commit
|
commitdiff
|
tree
2017-02-08
Mark Abraham
Ext
e
nd seriali
z
ation to gmx_int64_t
commit
|
commitdiff
|
tree
2017-02-08
Tee
m
u Murtola
Gener
i
c
KeyValu
e
T
ree b
r
oadcast
commit
|
commitdiff
|
tree
2017-02-08
Teemu
Murto
l
a
G
e
neric g
m
x
chec
k
implement
a
t
i
on wit
h
KeyVa
l
ueTree
commit
|
commitdiff
|
tree
2017-02-08
T
eemu
Murtola
G
e
neric gmx dump implem
e
ntation for Ke
y
ValueTree
commit
|
commitdiff
|
tree
2017-02-08
Teem
u
Murtola
Gene
r
ic tpr handling for e
l
ectric field
commit
|
commitdiff
|
tree
2017-02-08
Aleksei Iup
i
no
v
PM
E
f
o
rce gath
e
ring tests
commit
|
commitdiff
|
tree
2017-02-08
Aleksei
I
upinov
Fix invalid tricli
n
ic box i
n
the PME test data
commit
|
commitdiff
|
tree
2017-02-08
Mark Abraham
Give MDMod
u
les respo
n
sibility f
o
r o
p
tion ha
n
dl
i
ng
commit
|
commitdiff
|
tree
2017-02-07
Ved
r
an Miletić
Do
c
ume
n
t running Clang
s
t
atic a
n
alyzer manu
a
lly
commit
|
commitdiff
|
tree
2017-02-07
Mark Abraham
Merge branch rele
a
se-201
6
commit
|
commitdiff
|
tree
2017-02-07
M
a
rk
A
br
a
ham
Bumped
versio
n
to
p
repare f
o
r
n
ext patc
h
r
el
e
a
se
commit
|
commitdiff
|
tree
2017-02-07
M
a
rk
A
b
r
a
ham
Versi
o
n 2016
.
2
commit
|
commitdiff
|
tree
2017-02-07
Berk Hess
Add mdp optio
n
check wit
h
d
ecoupled modes
commit
|
commitdiff
|
tree
2017-02-05
Mark Ab
r
a
h
am
Merg
e
branch
release-5-1 into release
-
2016
commit
|
commitdiff
|
tree
2017-02-03
Mar
k
Abraham
Rem
o
ve typedef
s
truct in some
m
dtypes files
commit
|
commitdiff
|
tree
2017-01-31
Mar
k
Abraha
m
Merge
branch release-5-1
i
nto
release-2016
commit
|
commitdiff
|
tree
2017-01-24
A
l
e
k
sei Iupinov
PME spline
c
omputation and
charge spreading tests
commit
|
commitdiff
|
tree
2017-01-24
S
z
ilárd Páll
Remove u
n
used argument in GPU kernels
commit
|
commitdiff
|
tree
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