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Fix missing declaration of GMX_UNUSED_VALUE
2017-08-22
Mark Abra
h
am
Fix
miss
i
n
g
declaration of GMX_
U
NUSED_VALUE
commit
|
commitdiff
|
tree
2017-08-22
Mark
A
braham
Merge branch rel
e
as
e
-2016
commit
|
commitdiff
|
tree
2017-08-21
Mark Abraham
Moved increase_ns
t
l
i
s
t() to nbn
x
n
_tuning
.
h
commit
|
commitdiff
|
tree
2017-08-21
Mark Abra
h
am
Fix c
o
mpilation issues with ARM SIMD
commit
|
commitdiff
|
tree
2017-08-17
Mark Ab
r
aham
Replace consist
e
ncy
checki
n
g with
a
ssertion
commit
|
commitdiff
|
tree
2017-08-16
Mark Abraha
m
Pars
e
user-supplied GPU task assignme
n
t
o
nl
y
w
hen
n
eeded
commit
|
commitdiff
|
tree
2017-08-16
Mar
k
Abraham
Remove duplicate
GP
U
no
n
-usage hint
commit
|
commitdiff
|
tree
2017-08-16
M
a
rk Abrah
a
m
Mo
v
ed
l
ogging functionality into GPU usage report
commit
|
commitdiff
|
tree
2017-08-15
Mark Abraham
Merge br
a
nc
h
rel
e
a
s
e-5-1
into r
e
lease-2016
commit
|
commitdiff
|
tree
2017-08-15
Mark Abraham
Fix
value of Ewal
d
shif
t
commit
|
commitdiff
|
tree
2017-08-10
Mark Abraham
Clarify data flow i
n
G
P
U ta
s
k assignment
commit
|
commitdiff
|
tree
2017-08-07
Mark Abraham
Fix include dependency for gete
n
v
commit
|
commitdiff
|
tree
2017-08-07
M
a
rk Abraham
Simplified handling of G
P
U devic
e
IDs
commit
|
commitdiff
|
tree
2017-08-06
Mark Abraham
Simpl
i
fy resourc
e
-divisio
n
efficiency check
commit
|
commitdiff
|
tree
2017-08-06
Mark Abraham
Split pri
n
th
a
rdware from dete
c
thardware
commit
|
commitdiff
|
tree
2017-08-06
Mark Abraham
Decou
p
le task as
s
ignment from ta
s
k
e
xecution
commit
|
commitdiff
|
tree
2017-08-06
M
ark Abraha
m
Removed unused host-side allocatio
n
code
commit
|
commitdiff
|
tree
2017-08-04
Ma
r
k Abraham
Stop using hwinfo_g for re
p
orting code
commit
|
commitdiff
|
tree
2017-08-03
Mark Abraham
Remo
v
ed unused i
n
clud
e
s
tatements
commit
|
commitdiff
|
tree
2017-08-01
Mark Abraham
Introduced Mdrunner
h
igh-level cl
a
ss
commit
|
commitdiff
|
tree
2017-07-27
Mark Abrah
a
m
Enhance cmake and releng handling of GMX_USE_
R
DTSCP
commit
|
commitdiff
|
tree
2017-07-24
Mark Abraham
S
epara
t
ed responsibility for consistency che
c
k
i
ng
commit
|
commitdiff
|
tree
2017-07-24
Mark Abra
h
am
R
emo
v
e un
n
ecessary GP
U
checking
code
commit
|
commitdiff
|
tree
2017-07-20
Mark Abraham
Cle
a
ned
up b
U
seGp
u
in
r
u
n
n
er
commit
|
commitdiff
|
tree
2017-07-20
Mark Ab
r
aham
Stop dupl
i
cate prin
t
ing o
f
d
e
te
c
te
d
GPUs
commit
|
commitdiff
|
tree
2017-07-20
Mark
A
braha
m
Fi
x
use
o
f GMX_SI
M
D in own-
f
ftw build
commit
|
commitdiff
|
tree
2017-07-19
Mark A
b
raham
Made post-su
b
mit con
f
ig to
test clang+o
p
enmp
.
commit
|
commitdiff
|
tree
2017-07-19
Mark Abraham
Improve
CMa
k
e i
m
plementation for GMX_SIMD
commit
|
commitdiff
|
tree
2017-07-18
Mark Abr
a
ham
Co
n
verted so
m
e
c
o
nst poin
t
ers
i
nto
const
r
eferenc
e
s
.
.
.
commit
|
commitdiff
|
tree
2017-07-18
Mark Abraham
Eliminated
p
ic
k
_nbnxn_
r
es
o
urces
commit
|
commitdiff
|
tree
2017-07-14
Mark Ab
r
a
ham
Imp
l
e
men
t
ed grompp -po for opt
i
ons-styl
e
mdp handling
commit
|
commitdiff
|
tree
2017-07-14
Mark Abraham
Clean
u
p
c
make build host
det
e
c
t
ion
commit
|
commitdiff
|
tree
2017-07-13
Ma
r
k
A
b
raham
Clean up gm
x
_mdrun()
commit
|
commitdiff
|
tree
2017-07-13
M
ark Abraham
Cleaned up mdrunn
e
r_start_thread
s
commit
|
commitdiff
|
tree
2017-07-13
Mark
Abraham
More updates to tes
t
ing
m
atrix
commit
|
commitdiff
|
tree
2017-07-07
Mark Ab
r
aham
Refactor err
o
r
h
andling in init_gpu
commit
|
commitdiff
|
tree
2017-07-06
Mark Abraham
Si
m
plify gm
x
_gpu
_
opt_t
commit
|
commitdiff
|
tree
2017-07-04
Mark Ab
r
aham
Cle
a
n up pick_nbnxn_re
s
ou
r
c
es
commit
|
commitdiff
|
tree
2017-07-01
Mark Abraha
m
Cleaned up
G
PU emulation l
o
gic
commit
|
commitdiff
|
tree
2017-06-28
Ma
r
k Abraham
C
l
eaned up high-l
e
vel
b
o
olean vari
a
ble naming
commit
|
commitdiff
|
tree
2017-06-28
Mark Abrah
a
m
Fix speci
f
ication for gcc-6
commit
|
commitdiff
|
tree
2017-06-28
M
ark Abr
a
ham
Merge branch
r
elease
-
2016
commit
|
commitdiff
|
tree
2017-06-27
Mark Abraham
Min
o
r improvements
t
o test
config
s
commit
|
commitdiff
|
tree
2017-06-22
Mark Abraham
C
onsol
i
da
t
ed l
o
gic f
o
r choosing number of thread-MPI
.
.
.
commit
|
commitdiff
|
tree
2017-06-22
Mark
Abraham
Re
p
lace misnam
e
d
n
bnxn_gpu_acceler
a
ti
o
n_supported
commit
|
commitdiff
|
tree
2017-06-22
Mark
Abraham
Consolidat
e
and fix log
i
c
for m
d
run -nb and -gp
u
id
commit
|
commitdiff
|
tree
2017-06-21
Mark Abraham
Re
f
orm
n
gp
u
variable
commit
|
commitdiff
|
tree
2017-06-21
Mark Abr
a
ham
Remove bUse
r
SetG
p
uIds field
commit
|
commitdiff
|
tree
2017-06-14
M
a
rk Abraham
Simp
l
i
f
y report
i
ng
f
rom in
i
t_gpu
commit
|
commitdiff
|
tree
2017-06-12
Ma
r
k Abraham
Mo
v
e
gmx
_
parse
_
gpu
_
id out of chec
k
ing functi
o
n
commit
|
commitdiff
|
tree
2017-05-31
M
a
rk Abr
a
ham
New
q
uote
commit
|
commitdiff
|
tree
2017-05-30
Mark Abraham
Fix NV
M
L err
o
r me
s
sages
commit
|
commitdiff
|
tree
2017-05-27
Mark
A
brah
a
m
Q
u
o
t
es from Gottingen workshop
commit
|
commitdiff
|
tree
2017-05-26
Ma
r
k
Abraham
Te
s
t
i
nvs
i
xthr
o
ot function as intended
commit
|
commitdiff
|
tree
2017-05-15
Mark Abra
h
a
m
Updated
u
se of compiler specifie
r
s in testing
commit
|
commitdiff
|
tree
2017-05-15
M
a
rk Abraham
Updated use of
gcc
-
5
s
pe
c
ifi
e
rs
commit
|
commitdiff
|
tree
2017-05-15
M
a
rk Abraham
U
pdate clang sta
t
ic
a
n
alyzer slave to
u
se version 4
commit
|
commitdiff
|
tree
2017-05-14
Mark A
b
rah
a
m
Update clang-4
commit
|
commitdiff
|
tree
2017-05-09
M
ar
k
Abraham
F
ix
formatti
n
g of MKL cmake docs
commit
|
commitdiff
|
tree
2017-05-09
Mark Abraham
Merg
e
branch r
e
lease-
2
016
commit
|
commitdiff
|
tree
2017-05-09
M
ark
Abr
a
ha
m
C
l
eaned up m
e
mor
y
usag
e
i
n
g
mx
t
raj and trjconv
commit
|
commitdiff
|
tree
2017-04-22
M
ark Abraham
Cle
a
n
up memory
usage w
i
th o
e
nv and
x
vg wri
t
ing
commit
|
commitdiff
|
tree
2017-04-17
M
a
rk Ab
r
ah
a
m
Mi
n
or change to GPU compatibili
t
y repor
t
ing han
d
ling
commit
|
commitdiff
|
tree
2017-04-17
Mark Abr
a
h
am
Propose a
p
ost-submit matrix
commit
|
commitdiff
|
tree
2017-04-03
Mark Abraham
Rem
o
ve do_pbc_f
i
rst
commit
|
commitdiff
|
tree
2017-03-31
Mark Abraham
Merge b
r
anc
h
release-2
0
16
commit
|
commitdiff
|
tree
2017-03-29
Mark Abraha
m
Fi
x
par
a
meter description fo
r
dihed
r
al_re
s
traints
commit
|
commitdiff
|
tree
2017-03-22
Mark Abraham
Add section
t
o
use
r
guid
e
for managing
simulations
commit
|
commitdiff
|
tree
2017-03-19
Mark Abr
a
ha
m
Fix string han
d
l
in
g
f
o
r
gcc 7
commit
|
commitdiff
|
tree
2017-03-14
Mark
Abraham
M
e
rge b
r
a
n
ch release-2016
commit
|
commitdiff
|
tree
2017-03-14
Mar
k
Abraham
B
umped v
e
rs
i
on to prepare for
next pa
t
ch release
commit
|
commitdiff
|
tree
2017-03-13
Mark Abraham
V
e
r
s
ion 2016
.
3
commit
|
commitdiff
|
tree
2017-03-13
Mark Abraham
Mode
r
niz
e
write_inp
f
ile
commit
|
commitdiff
|
tree
2017-03-13
Mark Abraham
Moderniz
e
read
_
i
npfile
commit
|
commitdiff
|
tree
2017-03-13
M
a
rk Ab
r
aham
Tests fo
r
grom
p
p
-f -po
commit
|
commitdiff
|
tree
2017-03-09
Mark Abraham
R
efactor GPU
s
electio
n
h
andli
n
g
commit
|
commitdiff
|
tree
2017-03-07
Mark Abraham
Fi
x
mi
n
or issues in gmx traj
-
av -af
commit
|
commitdiff
|
tree
2017-03-04
Mark Abraham
Fixes for xl compilers 1
3
.
1
.
5 on Pow
e
r
8
commit
|
commitdiff
|
tree
2017-02-20
Mark
A
braham
Add te
s
ts for old g
m
x
energy func
t
ionality
commit
|
commitdiff
|
tree
2017-02-17
Mark Abra
h
a
m
Use gm
x
::Mutex a
n
d gmx::
l
o
ck_guar
d
to fix some issues
commit
|
commitdiff
|
tree
2017-02-15
Mark Abr
a
h
am
Merg
e
b
ranch release-5-1 into release-2016
commit
|
commitdiff
|
tree
2017-02-14
M
a
rk Abraham
F
i
x
handling of previous vi
r
i
a
l
s
commit
|
commitdiff
|
tree
2017-02-14
Mar
k
Abraham
R
e
d
u
ce compilation cou
p
lin
g
commit
|
commitdiff
|
tree
2017-02-10
Mar
k
Ab
r
aham
C
o
rrected ou
t
put of gmx do_dssp -sc
commit
|
commitdiff
|
tree
2017-02-09
M
a
rk Ab
r
a
h
a
m
Complete the removal of s
t
ate
f
ul RNG
commit
|
commitdiff
|
tree
2017-02-09
Mark A
b
raham
Improve
d
state_chang
e
_natoms and
us
e
d
i
t
m
o
re
commit
|
commitdiff
|
tree
2017-02-09
Mark Abraham
Remove EST_DISTR from state
.
h
commit
|
commitdiff
|
tree
2017-02-09
M
ark Abraham
E
n
h
ance warninp
commit
|
commitdiff
|
tree
2017-02-08
Mar
k
Abraham
Extend s
e
riali
z
at
i
on to gm
x
_int64_t
commit
|
commitdiff
|
tree
2017-02-08
Mar
k
Abrah
a
m
Remo
v
e
docs for unimplement
e
d trjconv -cluster
c
enter
commit
|
commitdiff
|
tree
2017-02-08
Mark
A
bra
h
a
m
C
reat
e
applied-for
c
es module group
commit
|
commitdiff
|
tree
2017-02-08
M
ar
k
A
bra
h
am
Give M
D
Modules responsibilit
y
fo
r
optio
n
h
andling
commit
|
commitdiff
|
tree
2017-02-07
Mark
Abraham
Merge branch r
e
l
e
ase-2016
commit
|
commitdiff
|
tree
2017-02-07
Mark Abraham
Bumped
version to
p
r
epare for next pa
t
ch release
commit
|
commitdiff
|
tree
2017-02-07
Mark Abraham
Introduced system p
r
epara
t
ion sec
t
ion to user guide
commit
|
commitdiff
|
tree
2017-02-07
Mark A
b
raham
V
e
rsion 2016
.
2
commit
|
commitdiff
|
tree
2017-02-05
Mark Abraham
Merge branch release-
5
-1 in
t
o releas
e
-201
6
commit
|
commitdiff
|
tree
2017-02-03
Ma
r
k Abraham
Remove ty
p
edef struct i
n
some mdt
y
pes files
commit
|
commitdiff
|
tree
2017-02-02
Mark A
b
r
a
h
am
Clar
i
fy use
o
f tau-p
a
nd pcoupl
t
y
pe
commit
|
commitdiff
|
tree
2017-01-31
Ma
r
k Ab
r
aham
Merge branch release-5
-
1 into rel
e
ase-2016
commit
|
commitdiff
|
tree
next