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Improve awkward handling of GMX_CUDA_TARGET* help
2017-08-18
Sz
i
lárd Páll
Imp
r
o
v
e awkward
handl
i
n
g
of
G
MX_CUDA_TARGET* he
l
p
commit
|
commitdiff
|
tree
2017-08-18
Szilárd Páll
A
dd
CUDA prun
i
ng
k
ernels and lau
n
ch/ti
m
ing logic
commit
|
commitdiff
|
tree
2017-08-18
Ber
k
He
s
s
Add C
P
U refe
r
e
n
c
e and
S
I
M
D
pru
n
ing kernels
commit
|
commitdiff
|
tree
2017-08-17
Mark Abraham
Replace consistency checking with ass
e
rtion
commit
|
commitdiff
|
tree
2017-08-16
B
erk Hess
Add dyn
a
mic pair-list
p
r
u
ni
n
g fra
m
ework
commit
|
commitdiff
|
tree
2017-08-16
Berk Hess
Clean up nbnxn cluster pair
a
ddition
c
ode
commit
|
commitdiff
|
tree
2017-08-16
Mark Abr
a
ham
Parse u
s
er
-
s
upp
l
ied GP
U
task assignme
n
t o
n
l
y when
n
eeded
commit
|
commitdiff
|
tree
2017-08-07
M
ar
k
Abraham
Fix i
n
cl
u
de
d
ependency for gete
n
v
commit
|
commitdiff
|
tree
2017-08-06
M
ark A
b
raham
Simp
l
i
fy re
s
ource-division efficien
c
y ch
e
ck
commit
|
commitdiff
|
tree
2017-08-06
Mark Abraham
Decouple
tas
k
assignment from task execution
commit
|
commitdiff
|
tree
2017-08-04
M
a
rk Abraham
Stop
u
s
ing hwinfo_g for reporting code
commit
|
commitdiff
|
tree
2017-08-03
M
ark Abraha
m
Remo
v
ed unused include stateme
n
ts
commit
|
commitdiff
|
tree
2017-08-02
Be
r
k
H
ess
Clean u
p
matr
i
x inversion
commit
|
commitdiff
|
tree
2017-08-02
Berk Hess
Fix orientation r
e
straint reference
commit
|
commitdiff
|
tree
2017-08-02
David
v
an der Sp
o
el
Wo
r
k
ed a
r
ound miss
i
n
g OpenMP implem
e
n
t
ation in
o
rires
.
commit
|
commitdiff
|
tree
2017-08-01
Mar
k
A
b
raham
Introdu
c
ed Mdrunne
r
high-l
e
v
e
l clas
s
commit
|
commitdiff
|
tree
2017-07-28
D
a
vid
van
d
er
S
poel
Added unit-
t
est
f
o
r
orientation restraints outp
u
t
.
commit
|
commitdiff
|
tree
2017-07-27
Mark Abrah
a
m
Enh
a
nce cmake and releng han
d
ling of GMX_USE_RDTSCP
commit
|
commitdiff
|
tree
2017-07-27
Szilár
d
Pá
l
l
Inform u
s
ers about the
end
of run
D
LB sta
t
e
commit
|
commitdiff
|
tree
2017-07-19
Dav
i
d van der Spoel
R
e
move
d
unne
c
essary static
declara
t
io
n
s for comm
a
n
d
.
.
.
commit
|
commitdiff
|
tree
2017-07-14
M
a
rk Ab
r
aham
I
m
ple
m
e
n
ted grompp -po
for options-sty
l
e mdp handlin
g
commit
|
commitdiff
|
tree
2017-07-14
Mark Ab
r
a
ham
C
l
ean up cma
k
e
b
uild
h
os
t
detection
commit
|
commitdiff
|
tree
2017-07-13
Mark Abraham
Clean up gmx_mdr
u
n
()
commit
|
commitdiff
|
tree
2017-07-13
Mark Abraham
Clea
n
ed up mdrun
n
er_s
t
art_thr
e
ads
commit
|
commitdiff
|
tree
2017-07-11
R
o
l
an
d
Schu
l
z
PME-
g
a
th
e
r:
m
ake va
r
i
ables loca
l
and const
commit
|
commitdiff
|
tree
2017-07-11
Teemu M
u
rtola
Support scoped
key-value tree
t
r
ansform rules
commit
|
commitdiff
|
tree
2017-07-07
Mark Abraham
Refactor error handling i
n
init_gpu
commit
|
commitdiff
|
tree
2017-07-04
Mar
k
Abr
a
ham
Clean up pi
c
k_
n
b
nxn_resources
commit
|
commitdiff
|
tree
2017-07-01
Mark Abrah
a
m
Cleaned up GPU emulatio
n
l
og
i
c
commit
|
commitdiff
|
tree
2017-06-30
Teemu Murtol
a
F
ix boolean serialization
commit
|
commitdiff
|
tree
2017-06-30
Te
e
mu Murtola
Extend
k
ey-
v
alue tree com
p
ari
s
on and tests
commit
|
commitdiff
|
tree
2017-06-28
Mark Abraham
Cleaned
u
p high-
l
evel boo
l
e
an var
i
able n
a
ming
commit
|
commitdiff
|
tree
2017-06-28
Mark Abraham
Merge branch
release-2016
commit
|
commitdiff
|
tree
2017-06-27
Teemu Murto
l
a
Do not use conf-man
.
py fo
r
n
o
n-manpag
e
doc builds
commit
|
commitdiff
|
tree
2017-06-27
Mark Ab
r
aham
Min
o
r
i
mprovements to test configs
commit
|
commitdiff
|
tree
2017-06-26
Eri
k
Lindahl
Fix ARM N
E
ON simd d
e
bug b
u
ilds
commit
|
commitdiff
|
tree
2017-06-26
Szilárd
P
áll
Add ARM_NEON_ASIMD post-subm
i
t
test
commit
|
commitdiff
|
tree
2017-06-26
Jiri Kraus
Updated
applica
t
i
on clock han
d
lin
g
on P
a
scal+ GPUs
commit
|
commitdiff
|
tree
2017-06-22
Mark Abraham
Consolidat
e
d lo
g
i
c
for choosing
number of thread-M
P
I
.
.
.
commit
|
commitdiff
|
tree
2017-06-22
Mark Abrah
a
m
Replace misnam
e
d nbnxn_g
p
u_acceleration_suppo
r
ted
commit
|
commitdiff
|
tree
2017-06-22
Mar
k
Abrah
a
m
Consolidate and fix logic for mdrun -nb and -gpuid
commit
|
commitdiff
|
tree
2017-06-21
Szilárd Pá
l
l
Re-
e
nable lost DD
w
arning + minor code modernization
commit
|
commitdiff
|
tree
2017-06-21
M
ark
A
braham
Reform ngpu v
a
riable
commit
|
commitdiff
|
tree
2017-06-21
Ma
r
k Abraham
Re
m
ove
bUs
e
r
SetG
p
uIds field
commit
|
commitdiff
|
tree
2017-06-12
Mark Abraham
M
o
v
e
gmx_pa
r
se_
g
p
u
_id
out
of
c
h
e
c
k
ing fu
n
ction
commit
|
commitdiff
|
tree
2017-06-12
Aleksei
I
upin
o
v
Sto
r
e a physic
a
l
n
ode communic
a
tor
i
n t_commre
c
commit
|
commitdiff
|
tree
2017-06-11
M
a
g
n
us L
u
ndborg
U
p
dated TNG to ve
r
sio
n
1
.
8
commit
|
commitdiff
|
tree
2017-05-31
Mark Abrah
a
m
Ne
w
quote
commit
|
commitdiff
|
tree
2017-05-29
Teemu Mu
r
tola
Avo
i
d some in
c
orrect behavior
w
ith gmx
so
l
vate
commit
|
commitdiff
|
tree
2017-05-29
Teemu Murtol
a
Re
m
ove pbcutil <-> md
t
ypes cyclic dependenc
y
commit
|
commitdiff
|
tree
2017-05-29
Vedra
n
Miletić
Standardize use of |Gromac
s
| in reST docs
commit
|
commitdiff
|
tree
2017-05-26
Mark Abraha
m
Test
invsixt
h
root func
t
ion as inten
d
ed
commit
|
commitdiff
|
tree
2017-05-15
Mark Abr
a
ham
Updated use of compil
e
r specifiers in te
s
ting
commit
|
commitdiff
|
tree
2017-05-15
Mark Abrah
a
m
Updated use of g
c
c-5 specifi
e
rs
commit
|
commitdiff
|
tree
2017-05-15
Mark Abra
h
a
m
Update clang static analyzer slave to use vers
i
on
4
commit
|
commitdiff
|
tree
2017-05-14
Mark A
b
raham
Update cl
a
ng-4
commit
|
commitdiff
|
tree
2017-05-14
Ju
s
tin Lemkul
Cla
r
i
fica
t
ions to
editconf help text
.
commit
|
commitdiff
|
tree
2017-05-14
J
u
stin Le
m
k
ul
C
l
arifications to
e
ditconf he
l
p text
.
commit
|
commitdiff
|
tree
2017-05-09
Mark Abraham
F
i
x
format
t
ing
of MKL cma
k
e docs
commit
|
commitdiff
|
tree
2017-05-09
Mark Abraham
Merge branch release-2016
commit
|
commitdiff
|
tree
2017-05-09
Mark Abraham
Clean
e
d
up memory us
a
ge in gmx traj
a
nd
t
rj
c
onv
commit
|
commitdiff
|
tree
2017-04-19
Be
r
k
Hess
Fix
u
nused SIMD PM
E
table kernel
commit
|
commitdiff
|
tree
2017-04-17
Mark Abraham
M
i
nor change t
o
GPU comp
a
tibility r
e
po
r
ting ha
n
d
l
ing
commit
|
commitdiff
|
tree
2017-04-17
Mark
A
braham
P
ropose a post-su
b
mit matri
x
commit
|
commitdiff
|
tree
2017-04-17
Teemu
M
urto
l
a
C
o
ns
i
stent approa
c
h for whole-pro
g
ram tests
commit
|
commitdiff
|
tree
2017-03-31
M
a
rk Ab
r
aham
Merge b
r
a
n
ch release-2016
commit
|
commitdiff
|
tree
2017-03-22
Mark Abrah
a
m
A
d
d section
t
o us
e
r guide for m
a
naging simulations
commit
|
commitdiff
|
tree
2017-03-17
M
.
Eric Irrgang
Add an extra verbose targ
e
t
f
or docs
commit
|
commitdiff
|
tree
2017-03-16
Szilárd Páll
P
ri
n
t code of unkn
o
w
n Open
C
L error
commit
|
commitdiff
|
tree
2017-03-14
Mark
A
braham
Merg
e
branch release
-
2016
commit
|
commitdiff
|
tree
2017-03-14
Mark
Abrah
a
m
Bumped ver
s
io
n
to pr
e
pare for next pat
c
h
relea
s
e
commit
|
commitdiff
|
tree
2017-03-13
Mark Abraham
Vers
i
on 2016
.
3
commit
|
commitdiff
|
tree
2017-03-13
Mark Abraham
Modernize write_
i
npfile
commit
|
commitdiff
|
tree
2017-03-13
Mar
k
Abraham
Mode
r
niz
e
read_inp
f
ile
commit
|
commitdiff
|
tree
2017-03-13
Ake Sandgren
Fix tune
_
pme detection of
GP
U
support
commit
|
commitdiff
|
tree
2017-03-13
A
ke
S
andgre
n
Fix
spaci
n
g in tune_pme
call to
th
r
ead-m
p
i mdr
u
n
commit
|
commitdiff
|
tree
2017-03-09
Szilárd Páll
F
i
x
mdrun hang
i
ng
upon exit wi
t
h sep PME ra
n
ks
commit
|
commitdiff
|
tree
2017-03-07
Ma
r
k Abra
h
am
Fix
m
in
o
r is
s
ues
in gmx tra
j
-av -af
commit
|
commitdiff
|
tree
2017-03-04
Teemu Murt
o
la
Remove M
D
Modu
l
es
use from mdlib
commit
|
commitdiff
|
tree
2017-03-04
Davi
d
van d
e
r Spoel
Removes rogu
e
printing to xvg file in gmx mindist
commit
|
commitdiff
|
tree
2017-03-04
Teemu Mu
r
t
ola
S
plit md modul
e
f
acets to different interfaces
commit
|
commitdiff
|
tree
2017-03-04
M
ar
k
A
brah
a
m
F
i
xes for xl
co
m
pilers 13
.
1
.
5 on Power8
commit
|
commitdiff
|
tree
2017-02-20
M
ark Abraham
Add tests for ol
d
gmx energy fun
c
tionality
commit
|
commitdiff
|
tree
2017-02-17
Mark Ab
r
aham
Use gmx::Mutex and gmx::lock_gu
a
rd to
f
i
x
some issues
commit
|
commitdiff
|
tree
2017-02-15
Mark
Abraham
Merge branch rel
e
ase-5-1 into release-2016
commit
|
commitdiff
|
tree
2017-02-14
Mark Abraham
Reduce c
o
m
p
ilat
i
o
n
coupling
commit
|
commitdiff
|
tree
2017-02-10
Mark Abraham
Corrected output o
f
g
mx do_dssp -
s
c
commit
|
commitdiff
|
tree
2017-02-09
Te
e
mu Murtola
Multi-ra
n
k thread a
f
f
i
n
ity tests
commit
|
commitdiff
|
tree
2017-02-09
Mark Abr
a
ha
m
C
o
mplete the re
m
oval
o
f stateful RNG
commit
|
commitdiff
|
tree
2017-02-09
Mark
Abraha
m
Improved state_ch
a
nge_natoms and used
i
t
m
o
re
commit
|
commitdiff
|
tree
2017-02-09
Teemu Murt
o
la
Document key
-
v
a
lue tree
transforms an
d
imp
r
ove checks
commit
|
commitdiff
|
tree
2017-02-08
Mark Abrah
a
m
Exten
d
serializati
o
n to
g
mx_
i
nt64_t
commit
|
commitdiff
|
tree
2017-02-08
Teemu Murto
l
a
Ge
n
eric KeyValu
e
Tr
e
e
b
roadcas
t
commit
|
commitdiff
|
tree
2017-02-08
Teemu Murtola
Ge
n
eric
g
m
x
check i
m
ple
m
enta
t
ion with
Key
V
a
l
ueTree
commit
|
commitdiff
|
tree
2017-02-08
Teemu Murtola
Generic gmx dump
i
mplem
e
n
t
ation
f
or KeyVal
u
eTree
commit
|
commitdiff
|
tree
2017-02-08
Teemu Murtola
Generic tpr handling fo
r
electric f
i
e
ld
commit
|
commitdiff
|
tree
2017-02-08
Aleksei Iupinov
PME force g
a
thering tes
t
s
commit
|
commitdiff
|
tree
2017-02-08
Al
e
ks
e
i Iupino
v
F
ix in
v
alid triclinic box in
t
he PME test data
commit
|
commitdiff
|
tree
2017-02-08
Mark Abr
a
ham
G
i
ve MDModules responsibility for option handling
commit
|
commitdiff
|
tree
2017-02-07
Ve
d
r
a
n Mileti
ć
Document running Clang
s
tatic
analyzer
m
anual
l
y
commit
|
commitdiff
|
tree
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