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Simplify resource-division efficiency check
2017-08-06
Mark Abr
a
ham
S
impli
f
y
r
e
source-division efficiency check
commit
|
commitdiff
|
tree
2017-08-06
Ma
r
k
Abraham
Split printhardwar
e
from detecthard
w
a
re
commit
|
commitdiff
|
tree
2017-08-06
Mark Ab
r
a
h
am
Decouple
t
ask assignment f
r
om task execution
commit
|
commitdiff
|
tree
2017-08-04
Mark Abraham
Stop using hwinfo_g for
r
eporting code
commit
|
commitdiff
|
tree
2017-08-03
Mark
Abraham
R
e
moved u
n
used inc
l
ude statements
commit
|
commitdiff
|
tree
2017-08-01
Mar
k
Abr
a
ham
Introduce
d
M
dr
u
n
n
er high-level class
commit
|
commitdiff
|
tree
2017-07-27
Mark
Abraham
Enhance cmake
a
n
d
r
e
leng handling
o
f GMX_USE_RDTSCP
commit
|
commitdiff
|
tree
2017-07-24
M
a
r
k
A
braha
m
S
e
parated responsibi
l
ity
f
or cons
i
s
te
n
cy ch
e
cking
commit
|
commitdiff
|
tree
2017-07-24
Mark Abraham
R
emove
unnecessary GPU checking
code
commit
|
commitdiff
|
tree
2017-07-20
Mark Abraham
C
l
eaned up bUse
G
pu in runner
commit
|
commitdiff
|
tree
2017-07-20
M
a
rk Ab
r
ah
a
m
Stop duplicate printi
n
g of
d
etected GPUs
commit
|
commitdiff
|
tree
2017-07-20
Mark Ab
r
aham
Fix use of GMX_S
I
MD in own-fftw
b
uild
commit
|
commitdiff
|
tree
2017-07-19
Mark Abraham
Made post-submit config to test clang+openmp
.
commit
|
commitdiff
|
tree
2017-07-19
M
ark Abraham
Improve CMake implementation for GMX_
S
IM
D
commit
|
commitdiff
|
tree
2017-07-18
Ma
r
k
A
b
r
aham
Convert
e
d some
c
onst point
e
rs
into const re
f
erenc
e
s
.
.
.
commit
|
commitdiff
|
tree
2017-07-18
Mark Abra
h
am
El
i
min
a
ted p
i
ck_nb
n
xn_resources
commit
|
commitdiff
|
tree
2017-07-14
M
ark Abra
h
am
Impl
e
mented
g
r
o
m
pp -po for
o
ption
s
-st
y
le mdp h
a
nd
l
i
n
g
commit
|
commitdiff
|
tree
2017-07-14
Mark Abrah
a
m
C
l
ean up cmake build host dete
c
tion
commit
|
commitdiff
|
tree
2017-07-13
Mark Abraham
Cl
e
an up gmx_mdrun()
commit
|
commitdiff
|
tree
2017-07-13
Mark Ab
r
ah
a
m
Cl
e
an
e
d up mdr
u
nne
r
_
start_t
h
reads
commit
|
commitdiff
|
tree
2017-07-13
Mark
A
br
a
ham
More up
d
ate
s
to te
s
t
i
n
g matrix
commit
|
commitdiff
|
tree
2017-07-07
Mark Abraham
Refact
o
r error
handling in init_gpu
commit
|
commitdiff
|
tree
2017-07-06
Mark Abraham
Simplify gmx_gp
u
_opt_t
commit
|
commitdiff
|
tree
2017-07-04
Mark
A
braham
Clean
u
p
pick_
n
bnxn_re
s
ou
r
ces
commit
|
commitdiff
|
tree
2017-07-01
Mark Abraham
Cl
e
aned up GPU emulat
i
on logic
commit
|
commitdiff
|
tree
2017-06-28
Mark Ab
r
a
h
a
m
Cleaned
up high-level boole
a
n variable naming
commit
|
commitdiff
|
tree
2017-06-28
M
a
rk
A
braham
Merge branch release-2016
commit
|
commitdiff
|
tree
2017-06-27
Mark Abr
a
ham
Minor impro
v
emen
t
s
to
test configs
commit
|
commitdiff
|
tree
2017-06-22
Mark Abraha
m
Consolidated
logic for choosing number of
thread-MPI
.
.
.
commit
|
commitdiff
|
tree
2017-06-22
M
ark
A
braham
Replac
e
misname
d
nb
n
xn_gpu_accele
r
ation_supported
commit
|
commitdiff
|
tree
2017-06-22
Mark Abraham
Co
n
solidate an
d
fix logic f
o
r m
d
run -nb
a
nd -g
p
uid
commit
|
commitdiff
|
tree
2017-06-21
M
ark Abraham
Reform ngpu v
a
riable
commit
|
commitdiff
|
tree
2017-06-21
Ma
r
k Ab
r
aham
Remove bUserSetGpuI
d
s field
commit
|
commitdiff
|
tree
2017-06-14
Mark Abra
h
am
Simplify re
p
orting f
r
om ini
t
_g
p
u
commit
|
commitdiff
|
tree
2017-06-12
Mark Abr
a
h
am
Move gmx_pa
r
s
e
_g
p
u_id out
o
f
c
hecking function
commit
|
commitdiff
|
tree
2017-05-31
Mark
A
brah
a
m
New quote
commit
|
commitdiff
|
tree
2017-05-30
Mark Abraham
F
ix NVML error m
e
ssages
commit
|
commitdiff
|
tree
2017-05-27
Mark Abraham
Quotes from Gottingen workshop
commit
|
commitdiff
|
tree
2017-05-26
Mark Abraham
Test inv
s
ixth
r
oot function a
s
intended
commit
|
commitdiff
|
tree
2017-05-15
Mark Abra
h
am
Updated u
s
e of
c
om
p
iler specifie
r
s in testing
commit
|
commitdiff
|
tree
2017-05-15
Mark Ab
r
aham
Upda
t
ed u
s
e of
g
c
c-
5
s
p
ecifiers
commit
|
commitdiff
|
tree
2017-05-15
M
a
rk Abraham
Update cl
a
ng stat
i
c
analyzer s
l
ave to use
versio
n
4
commit
|
commitdiff
|
tree
2017-05-14
Mark Abraham
U
p
da
t
e clang-4
commit
|
commitdiff
|
tree
2017-05-09
M
a
rk Abraham
Fix form
a
tting of MKL c
m
ake docs
commit
|
commitdiff
|
tree
2017-05-09
Mark Abraham
Merge branch rel
e
a
s
e-2016
commit
|
commitdiff
|
tree
2017-05-09
M
a
rk Abraham
Cleaned u
p
memory usage
i
n
gm
x
traj and trjconv
commit
|
commitdiff
|
tree
2017-04-22
Mark
Abraham
Cl
e
an up memory usage with
oenv a
n
d
x
vg w
r
i
t
ing
commit
|
commitdiff
|
tree
2017-04-17
Mark Abra
h
am
Minor cha
n
g
e
t
o GPU
c
o
mpatibil
i
ty rep
o
rti
n
g h
a
nd
l
ing
commit
|
commitdiff
|
tree
2017-04-17
Mark
Abraham
Propose a post-submit matrix
commit
|
commitdiff
|
tree
2017-04-03
Mark Abraham
Remove do_pbc_f
i
rst
commit
|
commitdiff
|
tree
2017-03-31
Mark Abraham
Merge
b
ranch release-2016
commit
|
commitdiff
|
tree
2017-03-29
Mark Abr
a
ha
m
Fix parameter d
e
scri
p
tion
f
or d
i
hedr
a
l_restraint
s
commit
|
commitdiff
|
tree
2017-03-22
Ma
r
k A
b
rah
a
m
Add section to user
g
uide for managing simulatio
n
s
commit
|
commitdiff
|
tree
2017-03-19
Mark Abraham
Fix
s
t
r
ing hand
l
ing for gcc 7
commit
|
commitdiff
|
tree
2017-03-14
Ma
r
k
Abrah
a
m
Mer
g
e bran
c
h release-
2
016
commit
|
commitdiff
|
tree
2017-03-14
Mark
A
b
r
aham
B
umped
v
ersion to prepare for next patch release
commit
|
commitdiff
|
tree
2017-03-13
Mark A
b
raham
Vers
i
on 2016
.
3
commit
|
commitdiff
|
tree
2017-03-13
M
a
r
k
Abraham
Modernize write_inpfile
commit
|
commitdiff
|
tree
2017-03-13
M
ark Abraham
Modernize re
a
d_
i
npfil
e
commit
|
commitdiff
|
tree
2017-03-13
M
ark Abraham
Te
s
ts f
o
r
grom
p
p -f -po
commit
|
commitdiff
|
tree
2017-03-09
Mark
Abraham
Refactor GP
U
sel
e
ction
handling
commit
|
commitdiff
|
tree
2017-03-07
Mark Abra
h
am
Fix minor issue
s
in gmx traj
-av -a
f
commit
|
commitdiff
|
tree
2017-03-04
Mark Abraham
F
ixes for xl c
o
mpilers 13
.
1
.
5 on Po
w
e
r
8
commit
|
commitdiff
|
tree
2017-02-20
Mark Abraham
Add test
s
for old gmx e
n
ergy func
t
io
n
ality
commit
|
commitdiff
|
tree
2017-02-17
Ma
r
k Abrah
a
m
Use
g
mx::Mutex an
d
gmx:
:
l
o
ck_g
u
ar
d
t
o fix som
e
issues
commit
|
commitdiff
|
tree
2017-02-15
Mark Ab
r
a
ham
Merge bra
n
c
h
release-5-1
int
o
release-201
6
commit
|
commitdiff
|
tree
2017-02-14
Mark Abraha
m
Fix
h
andling of previous
v
irial
s
commit
|
commitdiff
|
tree
2017-02-14
Mark Abraham
Reduce com
p
ila
t
i
o
n coupling
commit
|
commitdiff
|
tree
2017-02-10
Ma
r
k
A
br
a
ham
Corrected
o
utput of
g
mx do_dssp -
s
c
commit
|
commitdiff
|
tree
2017-02-09
Mark
A
b
rah
a
m
Complete the
r
e
m
ov
a
l o
f
sta
t
eful
R
NG
commit
|
commitdiff
|
tree
2017-02-09
Mark Abraham
Improve
d
stat
e
_change_natoms
a
n
d
used it more
commit
|
commitdiff
|
tree
2017-02-09
M
a
r
k
Abraham
Remove EST_DIS
T
R fro
m
sta
t
e
.
h
commit
|
commitdiff
|
tree
2017-02-09
M
a
rk Abraham
Enhance warn
i
n
p
commit
|
commitdiff
|
tree
2017-02-08
Mark A
b
r
a
ham
Exte
n
d seria
l
izati
o
n to g
m
x
_
int64_t
commit
|
commitdiff
|
tree
2017-02-08
Mark A
b
rah
a
m
Remove docs for unim
p
lemented tr
j
co
n
v -c
l
ustercenter
commit
|
commitdiff
|
tree
2017-02-08
Ma
r
k Abraham
Cre
a
te
appl
i
e
d-forces module group
commit
|
commitdiff
|
tree
2017-02-08
M
a
r
k Abraham
Gi
v
e MDModules
r
esponsib
i
l
ity for option handling
commit
|
commitdiff
|
tree
2017-02-07
Ma
r
k Abraham
Merge
b
ran
c
h release-
2
016
commit
|
commitdiff
|
tree
2017-02-07
Mark Abraham
B
umped version to prepare fo
r
next
p
at
c
h
release
commit
|
commitdiff
|
tree
2017-02-07
Mark Ab
r
aham
Introduced s
y
s
tem preparation
section to user guide
commit
|
commitdiff
|
tree
2017-02-07
Mark Ab
r
a
h
am
V
ersio
n
2016
.
2
commit
|
commitdiff
|
tree
2017-02-05
Mark Abraham
Merge b
r
anch release
-
5-1 into release-2016
commit
|
commitdiff
|
tree
2017-02-03
Mark Abraham
Remove
t
y
pedef struct in
s
o
m
e md
t
y
p
es
f
ile
s
commit
|
commitdiff
|
tree
2017-02-02
Ma
r
k Ab
r
aham
Clarify us
e
of tau-p an
d
pcoupltype
commit
|
commitdiff
|
tree
2017-01-31
Mark Abraham
Merge br
a
n
ch rele
a
se-5-1 into release-2016
commit
|
commitdiff
|
tree
2017-01-30
Mark A
b
raham
Fix multi-domain reruns
commit
|
commitdiff
|
tree
2017-01-30
Ma
r
k Abrah
a
m
Don't
p
rint invalid performance
data
commit
|
commitdiff
|
tree
2017-01-23
Mark Abraham
St
o
pped h
e
ader files including
state
.
h
commit
|
commitdiff
|
tree
2017-01-22
Mark Ab
r
aham
Fixed gmx rm
s
f
-q
-oq
.
commit
|
commitdiff
|
tree
2017-01-21
Mark Abraham
Remove
d
init_state
commit
|
commitdiff
|
tree
2017-01-20
Mark Abraham
I
n
i
tiali
z
e GMX_*_LIBRARI
E
S cmake var
i
ables earli
e
r
commit
|
commitdiff
|
tree
2017-01-14
Mark Abraha
m
Merge branch
r
e
lease-201
6
commit
|
commitdiff
|
tree
2017-01-06
Mark
A
braham
D
o
cume
n
t ISer
i
ali
z
er class
commit
|
commitdiff
|
tree
2017-01-04
Mark Abraham
Stop trying t
o
use objdum
p
--re
l
oc o
n
Mac
commit
|
commitdiff
|
tree
2017-01-04
M
a
r
k A
b
raham
Fix docu
m
entation of Opti
o
n
s
V
i
sit
o
r
commit
|
commitdiff
|
tree
2017-01-03
Mark A
b
rah
a
m
Merge branch
r
elease-5-1 into release
-
2016
commit
|
commitdiff
|
tree
2016-12-20
Mar
k
Abraham
Corrected documen
t
ation abo
u
t eige
n
value
handli
n
g
commit
|
commitdiff
|
tree
2016-12-20
Mark
A
brah
a
m
Impr
o
ve b
u
ild system for plugin sup
p
ort
commit
|
commitdiff
|
tree
2016-12-20
Mark Abra
h
am
Saniti
z
e some in
c
lude
h
eaders
commit
|
commitdiff
|
tree
2016-12-20
M
a
rk A
b
r
a
ham
Merge branch re
l
ease-2016
commit
|
commitdiff
|
tree
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