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Stop duplicate printing of detected GPUs
2017-07-20
Mark Abraham
Stop duplicat
e
printing o
f
detected
GPUs
commit
|
commitdiff
|
tree
2017-07-20
M
ark
A
br
a
ha
m
Fi
x
u
s
e of GM
X
_
SIMD in own-fftw build
commit
|
commitdiff
|
tree
2017-07-19
Ma
r
k
A
braham
Made post
-
submit config to te
s
t c
l
ang+openmp
.
commit
|
commitdiff
|
tree
2017-07-19
Mark Abrah
a
m
Improve CMake impl
e
mentation fo
r
GMX
_
SIMD
commit
|
commitdiff
|
tree
2017-07-18
Mark Abra
h
am
Converted some const
p
o
inters into co
n
st referenc
e
s
.
.
.
commit
|
commitdiff
|
tree
2017-07-18
Mark Abraham
Eliminated pick_nbnxn_
r
esou
r
ce
s
commit
|
commitdiff
|
tree
2017-07-14
Mark Abraham
Implemented gro
m
pp -po for options
-
st
y
l
e m
d
p
hand
l
i
ng
commit
|
commitdiff
|
tree
2017-07-14
Mark A
b
raha
m
Clean
up cma
k
e b
u
ild host detec
t
ion
commit
|
commitdiff
|
tree
2017-07-13
M
a
rk Abraham
C
l
ean up gmx_mdrun()
commit
|
commitdiff
|
tree
2017-07-13
Mark Abra
h
am
Cleaned up
mdrunn
e
r
_start_thre
a
ds
commit
|
commitdiff
|
tree
2017-07-13
M
ark
A
bra
h
am
More updates to testing matr
i
x
commit
|
commitdiff
|
tree
2017-07-07
Mark Abraham
Refactor
erro
r
handling in init_g
p
u
commit
|
commitdiff
|
tree
2017-07-06
Mar
k
Abraham
Simplif
y
gmx_g
p
u_op
t
_
t
commit
|
commitdiff
|
tree
2017-07-04
M
ark Ab
r
aham
Cl
e
an
u
p pick_nb
n
xn
_
resources
commit
|
commitdiff
|
tree
2017-07-01
Mark Abrah
a
m
Cle
a
ned up G
P
U
emulat
i
o
n
l
o
g
ic
commit
|
commitdiff
|
tree
2017-06-28
Mark Abraham
Clean
e
d up
high-level boolean varia
b
le naming
commit
|
commitdiff
|
tree
2017-06-28
M
a
rk Abraham
Merge branch release-2
0
16
commit
|
commitdiff
|
tree
2017-06-27
Mark A
b
r
aham
Minor improvemen
t
s to test c
o
nfigs
commit
|
commitdiff
|
tree
2017-06-22
Mark Abraham
Con
s
olidated logic for
choosing
number of th
r
ead-MPI
.
.
.
commit
|
commitdiff
|
tree
2017-06-22
M
a
r
k
Abraham
Re
p
lace misnamed nbnxn_gpu_acceleration_suppo
r
ted
commit
|
commitdiff
|
tree
2017-06-22
Mark Abraham
Consoli
d
ate
a
nd fix logi
c
for md
r
un -nb and
-
g
p
uid
commit
|
commitdiff
|
tree
2017-06-21
Mark A
b
raham
Reform ngp
u
vari
a
bl
e
commit
|
commitdiff
|
tree
2017-06-21
Mark
Abraham
R
e
move bUserSetGpuIds fi
e
ld
commit
|
commitdiff
|
tree
2017-06-14
Mark
A
b
r
aham
Simplif
y
reporting
fr
o
m init_gpu
commit
|
commitdiff
|
tree
2017-06-12
Mark Abraha
m
Move gmx_p
a
r
s
e_g
p
u_id out of checking function
commit
|
commitdiff
|
tree
2017-05-31
Mar
k
A
b
raham
New quote
commit
|
commitdiff
|
tree
2017-05-30
Mark Abraha
m
Fix NVML error me
s
s
ages
commit
|
commitdiff
|
tree
2017-05-27
M
a
rk
Abraha
m
Q
uotes from
G
o
t
tinge
n
workshop
commit
|
commitdiff
|
tree
2017-05-26
Ma
r
k Abr
a
ham
Test invsixthroot
f
unc
t
ion as intended
commit
|
commitdiff
|
tree
2017-05-15
Mark Abraham
Updated u
s
e of compi
l
er speci
f
ier
s
in t
e
sting
commit
|
commitdiff
|
tree
2017-05-15
Mark Abraham
Updated use of gcc-
5
specifiers
commit
|
commitdiff
|
tree
2017-05-15
Mar
k
Abr
a
h
a
m
Update clang
s
tatic anal
y
ze
r
s
lave to use version
4
commit
|
commitdiff
|
tree
2017-05-14
Mar
k
Ab
r
aham
Update
clang-4
commit
|
commitdiff
|
tree
2017-05-09
Mark Abraham
Fi
x
format
t
ing of M
K
L cmake docs
commit
|
commitdiff
|
tree
2017-05-09
Mark Abraham
M
e
r
ge bra
n
ch
release-2016
commit
|
commitdiff
|
tree
2017-05-09
Mark Abrah
a
m
Cleaned up memo
r
y us
a
ge in gmx traj and
t
rjconv
commit
|
commitdiff
|
tree
2017-04-22
Ma
r
k Ab
r
aham
Clean up memory
u
sage with oenv and
xv
g
writ
i
ng
commit
|
commitdiff
|
tree
2017-04-17
M
a
r
k
Abr
a
ham
Mino
r
change
to
G
P
U
c
o
m
pati
b
ility reporting h
a
ndling
commit
|
commitdiff
|
tree
2017-04-17
Mark Ab
r
aham
Propos
e
a post-submit m
a
trix
commit
|
commitdiff
|
tree
2017-04-03
Mark Abraham
R
e
move
do
_
p
bc_first
commit
|
commitdiff
|
tree
2017-03-31
Mark Abraham
Merge branch release-2016
commit
|
commitdiff
|
tree
2017-03-29
Mark Ab
r
aham
Fix
p
a
r
ameter
de
s
c
r
iption fo
r
dihedral_
r
es
t
r
a
ints
commit
|
commitdiff
|
tree
2017-03-22
Mark Abraha
m
Add section to us
e
r
gui
d
e
f
or man
a
gi
n
g si
m
ulations
commit
|
commitdiff
|
tree
2017-03-19
Mark Abr
a
ham
Fix string handling for gc
c
7
commit
|
commitdiff
|
tree
2017-03-14
M
a
rk
A
braha
m
Me
r
g
e
branch
release-2016
commit
|
commitdiff
|
tree
2017-03-14
Mark A
b
raham
B
umped versi
o
n to prepar
e
f
o
r next patch r
e
lease
commit
|
commitdiff
|
tree
2017-03-13
Ma
r
k Abraham
Versio
n
2016
.
3
commit
|
commitdiff
|
tree
2017-03-13
M
a
rk Abraham
Mode
r
n
ize write
_
i
npfile
commit
|
commitdiff
|
tree
2017-03-13
Mar
k
Abraham
Moderni
z
e read_inp
f
i
l
e
commit
|
commitdiff
|
tree
2017-03-13
M
ark Abraham
Tests for grompp -f -po
commit
|
commitdiff
|
tree
2017-03-09
Mark Ab
r
aham
R
e
f
a
ctor GPU selecti
o
n
h
andli
n
g
commit
|
commitdiff
|
tree
2017-03-07
Ma
r
k A
b
rah
a
m
Fix minor
issues
in g
m
x traj -av -af
commit
|
commitdiff
|
tree
2017-03-04
Mark Abra
h
am
Fixes for xl
compil
e
rs 13
.
1
.
5
on Power8
commit
|
commitdiff
|
tree
2017-02-20
Mark Abraham
Add tests for old gmx ene
r
gy funct
i
onal
i
ty
commit
|
commitdiff
|
tree
2017-02-17
Mark
Abraham
Us
e
gmx
:
:Mutex and gmx::lo
c
k_
g
uard
t
o fix some
i
ssues
commit
|
commitdiff
|
tree
2017-02-15
Mark Abraham
Merge branch rel
e
ase-5-1 in
t
o
r
elease-2016
commit
|
commitdiff
|
tree
2017-02-14
Mark Abrah
a
m
Fi
x
h
andling of
previous virials
commit
|
commitdiff
|
tree
2017-02-14
Mark Abraham
Reduce compilation coupling
commit
|
commitdiff
|
tree
2017-02-10
M
ark Abraham
C
o
rrec
t
ed out
p
ut o
f
gmx do_dssp -sc
commit
|
commitdiff
|
tree
2017-02-09
Mark Abraham
Complete the remov
a
l of state
f
ul RNG
commit
|
commitdiff
|
tree
2017-02-09
Mark
Abraham
Improved stat
e
_change_natoms and
used it
more
commit
|
commitdiff
|
tree
2017-02-09
M
a
rk Abra
h
am
Remove EST_DI
S
TR from sta
t
e
.
h
commit
|
commitdiff
|
tree
2017-02-09
M
ark A
b
r
a
ham
Enhance warninp
commit
|
commitdiff
|
tree
2017-02-08
Mark
A
brah
a
m
Exte
n
d seri
a
lization to gmx_int64_t
commit
|
commitdiff
|
tree
2017-02-08
M
a
rk
Abraham
Remove docs for
u
nimplemen
t
ed trj
c
o
n
v
-clu
s
terc
e
nter
commit
|
commitdiff
|
tree
2017-02-08
Mark Abraham
Create appli
e
d-
f
orces module group
commit
|
commitdiff
|
tree
2017-02-08
M
a
rk Abrah
a
m
Give MDModules r
e
sp
o
nsibility
f
or
o
ption han
d
ling
commit
|
commitdiff
|
tree
2017-02-07
Mark Abraham
Merge br
a
nch release-201
6
commit
|
commitdiff
|
tree
2017-02-07
Mark Abraham
Bumped version
to
p
repare for next patch release
commit
|
commitdiff
|
tree
2017-02-07
Mark
A
braham
Introduced
s
y
stem
preparat
i
on section to user
g
u
ide
commit
|
commitdiff
|
tree
2017-02-07
M
ark A
b
raham
Version 2016
.
2
commit
|
commitdiff
|
tree
2017-02-05
M
a
rk
Ab
r
aham
Merge branc
h
release
-
5-1
into release-2016
commit
|
commitdiff
|
tree
2017-02-03
Ma
r
k
Abraham
R
e
move typedef struct i
n
s
o
me mdtypes f
i
les
commit
|
commitdiff
|
tree
2017-02-02
Mark Ab
r
aham
Cl
a
ri
f
y
use of
t
au-p and pcoupltype
commit
|
commitdiff
|
tree
2017-01-31
Mark Abraha
m
M
erge
b
ranch release
-
5-1
into
r
elease-2016
commit
|
commitdiff
|
tree
2017-01-30
Mark Abraham
Fix multi-domai
n
r
e
runs
commit
|
commitdiff
|
tree
2017-01-30
Mark A
b
raham
D
o
n'
t
print inv
a
lid pe
r
formance data
commit
|
commitdiff
|
tree
2017-01-23
Mark Ab
r
aham
S
toppe
d
header
files including
s
tate
.
h
commit
|
commitdiff
|
tree
2017-01-22
Mark
A
braham
Fixe
d
gmx rm
s
f -q
-
oq
.
commit
|
commitdiff
|
tree
2017-01-21
Mark Abraham
Removed
i
n
it_s
t
at
e
commit
|
commitdiff
|
tree
2017-01-20
Mark
A
b
raham
In
i
tia
l
ize GMX_*_L
I
BRARIES cmake variab
l
es e
a
rlier
commit
|
commitdiff
|
tree
2017-01-14
Mark
A
braham
Merge
b
r
anch release-20
1
6
commit
|
commitdiff
|
tree
2017-01-06
Mark Ab
r
aham
Document
IS
e
r
ializer class
commit
|
commitdiff
|
tree
2017-01-04
M
a
rk Abrah
a
m
Stop trying t
o
u
s
e objdump --r
e
l
o
c
on Mac
commit
|
commitdiff
|
tree
2017-01-04
Mark Abraha
m
Fix documentation of Opt
i
ons
V
isit
o
r
commit
|
commitdiff
|
tree
2017-01-03
Mark Abraham
M
erge branch release-5-1 into rele
a
se-201
6
commit
|
commitdiff
|
tree
2016-12-20
M
ark
Abraha
m
Corrected documentation about eigen
v
alue handli
n
g
commit
|
commitdiff
|
tree
2016-12-20
Ma
r
k
Abraham
Improve b
u
ild system for plugin support
commit
|
commitdiff
|
tree
2016-12-20
Mark Abraham
S
anitize s
o
me include he
a
ders
commit
|
commitdiff
|
tree
2016-12-20
Mark Ab
r
aham
Merg
e
branch release-2016
commit
|
commitdiff
|
tree
2016-12-15
Mar
k
Abra
h
am
Remov
e
d sup
p
o
r
t
for multiple entries in mdp files
commit
|
commitdiff
|
tree
2016-12-15
Mark Abraham
Handle warninp co
r
r
e
ctly
i
n
xpm2ps and membed
commit
|
commitdiff
|
tree
2016-12-14
Mark Abrah
a
m
F
ix mislea
d
ing parallel
i
zation
d
ocs for gmx wham
commit
|
commitdiff
|
tree
2016-12-09
M
ark Abra
h
a
m
Fix logic of TRR r
e
ading
commit
|
commitdiff
|
tree
2016-12-09
Mark
A
b
r
aham
R
e
m
ove nxframe fr
o
m t_trxstatus
commit
|
commitdiff
|
tree
2016-12-08
Mark Abr
a
ham
Con
s
olidate files supporti
n
g T
N
G f
i
le I/O
commit
|
commitdiff
|
tree
2016-12-07
Ma
r
k Abraham
Merge branch release-2016
commit
|
commitdiff
|
tree
2016-12-07
Mark
Abraham
Fix m
e
mory
ha
n
dling in gmx
dump of
T
N
G
fil
e
s
commit
|
commitdiff
|
tree
2016-12-05
Mark Abr
a
h
a
m
Remove undue narro
w
ing of integer in TNG reading
commit
|
commitdiff
|
tree
2016-12-01
Mar
k
A
braham
A
d
d INSTALL-
d
ev
t
o aid p
e
o
ple doing u
n
usual b
u
i
l
d
s
commit
|
commitdiff
|
tree
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