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Simplify gmx_gpu_opt_t
2017-07-06
Mark Abraham
Simp
l
ify gmx_gp
u
_opt_t
commit
|
commitdiff
|
tree
2017-07-04
Mark Abrah
a
m
Clean up
p
ick_nbnx
n
_resources
commit
|
commitdiff
|
tree
2017-07-01
Ma
r
k Abrah
a
m
Cl
e
an
e
d u
p
G
PU emu
l
ation lo
g
ic
commit
|
commitdiff
|
tree
2017-06-28
Mark Ab
r
aham
Cleaned up high-l
e
vel boolean variable n
a
mi
n
g
commit
|
commitdiff
|
tree
2017-06-28
Mark Abr
a
h
am
Merge branch relea
s
e
-2016
commit
|
commitdiff
|
tree
2017-06-27
Mark
A
braham
Minor
im
p
rov
e
ments to test configs
commit
|
commitdiff
|
tree
2017-06-22
Mark Abraham
Consol
i
da
t
ed logic for choosing number of t
h
read-MPI
.
.
.
commit
|
commitdiff
|
tree
2017-06-22
Mark
Abraham
Replace
m
isnamed nbnxn_gpu_acc
e
leration_
s
upported
commit
|
commitdiff
|
tree
2017-06-22
Mark Abraham
C
o
n
s
o
lidate and
fix logic f
o
r mdr
u
n -nb an
d
-gpuid
commit
|
commitdiff
|
tree
2017-06-21
M
a
rk Abraha
m
Reform ngpu variable
commit
|
commitdiff
|
tree
2017-06-21
M
a
rk Abraham
Re
m
ove bUse
r
SetGpuIds fi
e
ld
commit
|
commitdiff
|
tree
2017-06-14
Mark Abraham
Simplify reporting f
r
om
i
nit_gpu
commit
|
commitdiff
|
tree
2017-06-12
Ma
r
k Abraham
Move gmx_parse_g
p
u_id out of checking function
commit
|
commitdiff
|
tree
2017-05-31
Ma
r
k Abraham
New quo
t
e
commit
|
commitdiff
|
tree
2017-05-30
Mar
k
Abraha
m
F
ix NVM
L
err
o
r mess
a
ges
commit
|
commitdiff
|
tree
2017-05-27
M
a
rk Abraham
Q
uotes
fro
m
Gottingen worksh
o
p
commit
|
commitdiff
|
tree
2017-05-26
Mark Abraham
T
e
st inv
s
ixt
h
root f
u
n
c
tion as intended
commit
|
commitdiff
|
tree
2017-05-15
Mark Abraham
Updat
e
d use of c
o
mpile
r
specifiers in testing
commit
|
commitdiff
|
tree
2017-05-15
Mark Abraham
U
p
dated u
s
e of
gcc-5 speci
f
i
ers
commit
|
commitdiff
|
tree
2017-05-15
Mark Abraham
Update clang
s
tatic analyzer slave t
o
use
v
er
s
i
o
n 4
commit
|
commitdiff
|
tree
2017-05-14
Mark Abra
h
am
Up
d
ate
clang-4
commit
|
commitdiff
|
tree
2017-05-09
Mark Abraham
Fix forma
t
ting of MKL cmake docs
commit
|
commitdiff
|
tree
2017-05-09
Mar
k
Abraham
Merge branch releas
e
-2016
commit
|
commitdiff
|
tree
2017-05-09
Mark Abraham
Cleaned up memory u
s
age i
n
g
mx tr
a
j and
trjconv
commit
|
commitdiff
|
tree
2017-04-22
Mark A
b
r
aha
m
Clea
n
up memory usage with oenv
a
nd xv
g
writing
commit
|
commitdiff
|
tree
2017-04-17
Mark Abr
a
ham
Minor
change
to GPU compati
b
ility
rep
o
r
ting handling
commit
|
commitdiff
|
tree
2017-04-17
Mark
Abraham
Propo
s
e a post-submit matrix
commit
|
commitdiff
|
tree
2017-04-03
Mark Abrah
a
m
Remove do_pbc_first
commit
|
commitdiff
|
tree
2017-03-31
Mark
Abraha
m
Merg
e
branch
release-2016
commit
|
commitdiff
|
tree
2017-03-29
Mark Abra
h
am
Fix parameter description for dihe
d
ra
l
_restrai
n
ts
commit
|
commitdiff
|
tree
2017-03-22
M
ark Abra
h
am
Add
s
ect
i
on to user
guide for mana
g
ing simulations
commit
|
commitdiff
|
tree
2017-03-19
M
a
rk Abraham
Fi
x
string handling for gcc 7
commit
|
commitdiff
|
tree
2017-03-14
Mark
A
b
ra
h
am
Merge br
a
nch
r
elease-
2
0
1
6
commit
|
commitdiff
|
tree
2017-03-14
M
ark Abra
h
am
B
umped vers
i
on to
prep
a
re for next patch release
commit
|
commitdiff
|
tree
2017-03-13
M
ark Ab
r
a
ham
Version 2016
.
3
commit
|
commitdiff
|
tree
2017-03-13
Mark Abra
h
am
M
odernize wri
t
e_inp
f
il
e
commit
|
commitdiff
|
tree
2017-03-13
Mar
k
Abraham
M
o
dern
i
ze read_in
p
f
i
le
commit
|
commitdiff
|
tree
2017-03-13
Mark Abrah
a
m
Tests for grompp -f -po
commit
|
commitdiff
|
tree
2017-03-09
M
a
rk Abraham
Re
f
actor
GPU select
i
on handling
commit
|
commitdiff
|
tree
2017-03-07
Mark Abraham
Fix minor issues i
n
gmx tr
a
j -a
v
-a
f
commit
|
commitdiff
|
tree
2017-03-04
M
a
rk Abraham
Fi
x
es f
o
r xl compilers 13
.
1
.
5
o
n
Po
w
e
r8
commit
|
commitdiff
|
tree
2017-02-20
Mark A
b
raham
Add tests for old gmx energ
y
functional
i
ty
commit
|
commitdiff
|
tree
2017-02-17
Mark Ab
r
a
ham
U
se
gmx:
:
Mutex and gmx:
:
loc
k
_
guard t
o
fix
some iss
u
es
commit
|
commitdiff
|
tree
2017-02-15
Mark Abraha
m
M
e
rge bran
c
h release-5-1
into release-2016
commit
|
commitdiff
|
tree
2017-02-14
Mark Abra
h
a
m
F
ix handling of prev
i
ou
s
v
irial
s
commit
|
commitdiff
|
tree
2017-02-14
Mar
k
Abraham
Reduce
comp
i
l
ation coupling
commit
|
commitdiff
|
tree
2017-02-10
M
ar
k
Ab
r
ah
a
m
C
o
r
rected output of gmx do_dssp -sc
commit
|
commitdiff
|
tree
2017-02-09
Mark
Abraham
C
o
mp
l
ete
the rem
o
val of sta
t
eful RNG
commit
|
commitdiff
|
tree
2017-02-09
Mark Abraham
Improved
s
tate_change_natoms and us
e
d
i
t
m
o
r
e
commit
|
commitdiff
|
tree
2017-02-09
Mark Abraham
R
e
move
ES
T
_
DISTR from state
.
h
commit
|
commitdiff
|
tree
2017-02-09
M
a
rk Abraham
Enhance war
n
inp
commit
|
commitdiff
|
tree
2017-02-08
Ma
r
k Abraham
E
x
t
e
nd s
e
r
ial
i
z
ation to gmx_int64_t
commit
|
commitdiff
|
tree
2017-02-08
Mark Abr
a
ham
Remove d
o
cs for un
i
m
ple
m
en
t
ed trjcon
v
-
clu
s
tercen
t
er
commit
|
commitdiff
|
tree
2017-02-08
Mark
Abraham
C
reate app
l
i
e
d
-for
c
es module group
commit
|
commitdiff
|
tree
2017-02-08
Mark Abraham
G
i
ve MDM
o
dules re
s
p
o
n
sibility fo
r
option handling
commit
|
commitdiff
|
tree
2017-02-07
Mark Abr
a
ham
Merge branch
r
el
e
ase
-
2016
commit
|
commitdiff
|
tree
2017-02-07
M
a
rk Abra
h
am
Bumped ver
s
ion to
p
repare for
n
e
xt patch rele
a
s
e
commit
|
commitdiff
|
tree
2017-02-07
Mark
Abr
a
h
am
In
t
roduced system p
r
eparat
i
on se
c
tion to user guide
commit
|
commitdiff
|
tree
2017-02-07
M
a
rk Abrah
a
m
Ver
s
ion 201
6
.
2
commit
|
commitdiff
|
tree
2017-02-05
Mark Abraham
Merg
e
branch
r
ele
a
s
e-5-
1
into release-2016
commit
|
commitdiff
|
tree
2017-02-03
Ma
r
k Abraha
m
Remove typedef struct
in some mdtypes files
commit
|
commitdiff
|
tree
2017-02-02
Mar
k
Abraham
C
larify use o
f
tau-
p
and
pcoupltype
commit
|
commitdiff
|
tree
2017-01-31
Mark
Abraham
Merge branch release-5
-
1 into release-2016
commit
|
commitdiff
|
tree
2017-01-30
Mark Abraham
Fix mul
t
i-do
m
ain reruns
commit
|
commitdiff
|
tree
2017-01-30
M
a
rk Abra
h
a
m
Don
'
t print invalid performance da
t
a
commit
|
commitdiff
|
tree
2017-01-23
Mark Abraham
S
t
opped header files includin
g
state
.
h
commit
|
commitdiff
|
tree
2017-01-22
Mark Ab
r
aha
m
Fixed gmx rmsf -q -oq
.
commit
|
commitdiff
|
tree
2017-01-21
Mark Abr
a
ham
R
emoved i
n
it
_
state
commit
|
commitdiff
|
tree
2017-01-20
M
ark
A
braham
I
n
i
tialize
G
M
X_*_
L
IBRARIES c
m
a
k
e variables earlier
commit
|
commitdiff
|
tree
2017-01-14
Mark Abraham
Me
r
ge
branch
r
elea
s
e-20
1
6
commit
|
commitdiff
|
tree
2017-01-06
M
a
rk Ab
r
aha
m
Document ISer
i
a
lizer
c
lass
commit
|
commitdiff
|
tree
2017-01-04
Mar
k
Abrah
a
m
Stop t
r
ying to
us
e
objdump --rel
o
c
on Mac
commit
|
commitdiff
|
tree
2017-01-04
Mark A
b
raham
Fix
documentation of Optio
n
sVisitor
commit
|
commitdiff
|
tree
2017-01-03
Mark
Abraham
Merge branc
h
rele
a
se-5-1 into release
-
2016
commit
|
commitdiff
|
tree
2016-12-20
Mark Abraham
Corrected
d
ocumentation about e
i
genvalue h
a
ndlin
g
commit
|
commitdiff
|
tree
2016-12-20
Mark Abra
h
am
Improve build syste
m
f
o
r plugin support
commit
|
commitdiff
|
tree
2016-12-20
Mark
Ab
r
a
ham
Sanitize some include headers
commit
|
commitdiff
|
tree
2016-12-20
Mark Abraham
Merge b
r
anch re
l
eas
e
-
201
6
commit
|
commitdiff
|
tree
2016-12-15
Ma
r
k
Abraham
Removed
s
upport for multiple entries in mdp files
commit
|
commitdiff
|
tree
2016-12-15
M
ar
k
A
br
a
ham
Handle w
a
r
ni
n
p correctly in xpm
2
ps a
n
d membed
commit
|
commitdiff
|
tree
2016-12-14
Mark Abraham
Fix m
i
s
l
eading
par
a
lleli
z
ation docs for gmx wham
commit
|
commitdiff
|
tree
2016-12-09
Mark Ab
r
a
ham
Fix l
o
gic of
T
R
R r
e
ading
commit
|
commitdiff
|
tree
2016-12-09
Mar
k
A
br
a
ham
Remove nxf
r
ame from t_trxstatus
commit
|
commitdiff
|
tree
2016-12-08
M
ark Abraham
Consolida
t
e
files supporting TNG file I/O
commit
|
commitdiff
|
tree
2016-12-07
Mark Abraham
Merge branch release-2016
commit
|
commitdiff
|
tree
2016-12-07
Mark
A
b
rah
a
m
Fix m
e
mo
r
y
h
and
l
ing in gmx dump of TNG fi
l
es
commit
|
commitdiff
|
tree
2016-12-05
Ma
r
k A
b
r
aham
Remove u
n
d
u
e
narrowing o
f
int
e
ger in TNG reading
commit
|
commitdiff
|
tree
2016-12-01
Mark Abrah
a
m
Add INSTALL-dev to a
i
d
peo
p
le
doi
n
g u
n
usual b
u
ild
s
commit
|
commitdiff
|
tree
2016-12-01
Mark
A
b
r
aham
F
i
x
m
ino
r
trjconv
b
ug
commit
|
commitdiff
|
tree
2016-11-23
Mark Abraham
S
t
op i
n
cludi
n
g tng_io
_
fwd
.
h
commit
|
commitdiff
|
tree
2016-11-16
Mark Abr
a
ham
Enhanced ArrayRef
commit
|
commitdiff
|
tree
2016-11-16
Mark A
b
raham
Created paddedvector
.
h
commit
|
commitdiff
|
tree
2016-11-16
M
ark Ab
r
a
h
am
Remove unimplemented gmx tr
j
cat
-
vel
commit
|
commitdiff
|
tree
2016-10-31
Mark
A
br
a
ham
Merge branch release-2016
commit
|
commitdiff
|
tree
2016-10-31
Mark
A
b
raham
M
e
r
g
e branch r
e
lease-20
1
6
commit
|
commitdiff
|
tree
2016-10-28
Mark
A
braham
Bumped ver
s
ion to prepare for
n
e
x
t patch
r
elease
commit
|
commitdiff
|
tree
2016-10-28
Mar
k
Abraham
Versi
o
n
2
016
.
1
commit
|
commitdiff
|
tree
2016-10-21
Mark Abra
h
am
Upd
a
te in
s
tall gui
d
e
commit
|
commitdiff
|
tree
2016-10-21
Mark
Abraham
U
pdate cpp
c
he
c
k support to
1
.
76
.
1
commit
|
commitdiff
|
tree
2016-10-19
Mark
Ab
r
aha
m
Upgrade coverage
m
atrix
.
commit
|
commitdiff
|
tree
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