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Stop duplicate printing of detected GPUs
2017-07-20
Mark Abraham
Stop dup
l
ic
a
te printing
of
detected GPUs
commit
|
commitdiff
|
tree
2017-07-20
Mark Abraham
Fix use of GMX_SIMD i
n
own-fftw bui
l
d
commit
|
commitdiff
|
tree
2017-07-19
Mark Abraham
Made post-sub
m
it config
to test clang+openmp
.
commit
|
commitdiff
|
tree
2017-07-19
Mark Abraham
Improve CMake im
p
lementatio
n
for GMX_SIMD
commit
|
commitdiff
|
tree
2017-07-18
Mark Abraham
Converte
d
some const poin
t
ers in
t
o
c
onst refer
e
nces
.
.
.
commit
|
commitdiff
|
tree
2017-07-18
Mark Abraham
Eliminated pick_nbnx
n
_
r
esource
s
commit
|
commitdiff
|
tree
2017-07-14
Mark Abraha
m
I
mple
m
ented gromp
p
-po for options
-
style
mdp
h
andling
commit
|
commitdiff
|
tree
2017-07-14
Mar
k
Abraham
Clean up cm
a
k
e
b
u
ild host detec
t
ion
commit
|
commitdiff
|
tree
2017-07-13
Mark A
b
raham
Clean up gmx_mdrun()
commit
|
commitdiff
|
tree
2017-07-13
M
a
r
k Abr
a
ham
Cleaned up mdr
u
nner_start_threads
commit
|
commitdiff
|
tree
2017-07-13
Mark Abraham
More
upda
t
es to testing matrix
commit
|
commitdiff
|
tree
2017-07-07
Mark Abraham
Ref
a
c
t
or error handling in
i
ni
t
_
g
pu
commit
|
commitdiff
|
tree
2017-07-06
Mark Abraha
m
Simp
l
ify gmx_gp
u
_opt
_
t
commit
|
commitdiff
|
tree
2017-07-04
Mark Abr
a
ha
m
Clean up pick_nbnxn_resourc
e
s
commit
|
commitdiff
|
tree
2017-07-01
Mar
k
Abraham
Cl
e
an
e
d up
GPU emu
l
ati
o
n
l
ogic
commit
|
commitdiff
|
tree
2017-06-28
Mar
k
Abraham
Clean
e
d up hig
h
-level b
o
olea
n
v
ariable naming
commit
|
commitdiff
|
tree
2017-06-28
Mark
Abraham
Merge branch release-20
1
6
commit
|
commitdiff
|
tree
2017-06-27
Mark Abraham
M
i
nor
i
mprovements to test configs
commit
|
commitdiff
|
tree
2017-06-22
M
ar
k
Ab
r
aha
m
Conso
l
i
d
ated logic for choosing number
o
f thread-MPI
.
.
.
commit
|
commitdiff
|
tree
2017-06-22
Mark Abraham
Replace misnam
e
d nbnxn_gpu_accelerat
i
on_supported
commit
|
commitdiff
|
tree
2017-06-22
Mark A
b
r
ah
a
m
Consoli
d
ate and
f
ix logi
c
fo
r
mdrun -nb
a
n
d
-gpui
d
commit
|
commitdiff
|
tree
2017-06-21
Mark Abraham
Refor
m
ngpu variable
commit
|
commitdiff
|
tree
2017-06-21
Mark
A
b
raham
Remo
v
e
bUserSetGpuIds
f
ield
commit
|
commitdiff
|
tree
2017-06-14
Mark Abraham
Simplif
y
reporti
n
g from init_gpu
commit
|
commitdiff
|
tree
2017-06-12
Mark A
b
raham
Move gmx_parse_g
p
u
_
id out o
f
checking function
commit
|
commitdiff
|
tree
2017-05-31
Mark Abrah
a
m
New quote
commit
|
commitdiff
|
tree
2017-05-30
Mar
k
Abraham
Fix
N
VML error mess
a
ges
commit
|
commitdiff
|
tree
2017-05-27
M
ark Abraham
Qu
o
tes
f
r
om
Gotti
n
gen
w
orkshop
commit
|
commitdiff
|
tree
2017-05-26
Mark Ab
r
aha
m
Test invsixthroot
f
unct
i
on as intended
commit
|
commitdiff
|
tree
2017-05-15
Mar
k
Abraham
Updated use
o
f compiler specifiers
i
n
testing
commit
|
commitdiff
|
tree
2017-05-15
Mark
A
braham
U
pda
t
ed u
s
e o
f
gcc-5 specifiers
commit
|
commitdiff
|
tree
2017-05-15
Mark A
b
raham
U
p
da
t
e cl
a
ng static a
n
a
l
yzer slave to use ve
r
sion 4
commit
|
commitdiff
|
tree
2017-05-14
Mark A
b
r
a
ham
Updat
e
c
l
ang-4
commit
|
commitdiff
|
tree
2017-05-09
Mark A
b
raham
Fix formatti
n
g
of MKL cmake d
o
cs
commit
|
commitdiff
|
tree
2017-05-09
Mark Abraha
m
Merge b
r
anch release-2016
commit
|
commitdiff
|
tree
2017-05-09
M
a
rk Abraham
Cleaned u
p
memory u
s
ag
e
i
n gmx traj and
trjconv
commit
|
commitdiff
|
tree
2017-04-22
Mark
A
brah
a
m
Clean up m
e
mory u
s
age with
o
env and xvg writin
g
commit
|
commitdiff
|
tree
2017-04-17
Mark Abra
h
am
Minor cha
n
ge to
G
PU com
p
atib
i
l
i
ty reporting
handling
commit
|
commitdiff
|
tree
2017-04-17
M
a
rk Abraham
Propose a post-submit mat
r
i
x
commit
|
commitdiff
|
tree
2017-04-03
Ma
r
k Abraha
m
Remo
v
e
do_pb
c
_first
commit
|
commitdiff
|
tree
2017-03-31
Mark Abraham
Merge branch release-2
0
16
commit
|
commitdiff
|
tree
2017-03-29
Mark Abrah
a
m
F
i
x parameter description
f
o
r
d
ih
e
dral_restraints
commit
|
commitdiff
|
tree
2017-03-22
Mark
Abraham
A
d
d
se
c
tion to user gui
d
e f
o
r managing simulations
commit
|
commitdiff
|
tree
2017-03-19
Mark Abr
a
ham
Fix string handling for
gcc 7
commit
|
commitdiff
|
tree
2017-03-14
Mar
k
Abraham
Merge branch release-2016
commit
|
commitdiff
|
tree
2017-03-14
Mark Abraham
Bum
p
ed version to prepa
r
e for next p
a
tch rele
a
s
e
commit
|
commitdiff
|
tree
2017-03-13
M
ark Abraham
Vers
i
on 2016
.
3
commit
|
commitdiff
|
tree
2017-03-13
Mark Abraham
Modernize wr
i
te_inpfile
commit
|
commitdiff
|
tree
2017-03-13
Ma
r
k
Abraham
Modernize r
e
ad_inpfile
commit
|
commitdiff
|
tree
2017-03-13
M
a
rk Abraham
T
e
sts for gr
o
mpp -f -po
commit
|
commitdiff
|
tree
2017-03-09
M
a
r
k
Abra
h
a
m
Refactor GPU se
l
ection ha
n
dling
commit
|
commitdiff
|
tree
2017-03-07
Mark Abraham
Fix
m
inor i
s
sues in gmx traj -av -af
commit
|
commitdiff
|
tree
2017-03-04
Mark A
b
raham
Fixes f
o
r
xl compilers 13
.
1
.
5 on
Powe
r
8
commit
|
commitdiff
|
tree
2017-02-20
Mark Abraha
m
A
d
d te
s
t
s for o
l
d gmx energy functiona
l
ity
commit
|
commitdiff
|
tree
2017-02-17
Ma
r
k
Abraha
m
U
se gmx:
:
Mutex and gmx::lock_guard to fix some issues
commit
|
commitdiff
|
tree
2017-02-15
Mark Ab
r
aham
Merge bra
n
ch
release-5-
1
into r
e
lease-2016
commit
|
commitdiff
|
tree
2017-02-14
M
ark Abraham
Fix handling of previous virials
commit
|
commitdiff
|
tree
2017-02-14
Mark Abraham
Red
u
c
e comp
i
lation coupl
i
n
g
commit
|
commitdiff
|
tree
2017-02-10
M
ark Abraham
Cor
r
ect
e
d output
o
f gmx do_dssp -sc
commit
|
commitdiff
|
tree
2017-02-09
Mark Abr
a
ham
Compl
e
te
t
h
e
removal
o
f state
f
ul
R
NG
commit
|
commitdiff
|
tree
2017-02-09
Mark Abraham
I
mproved state
_
change_natoms a
n
d used it mor
e
commit
|
commitdiff
|
tree
2017-02-09
Mark Abra
h
am
R
e
move
E
ST_DIS
T
R f
r
om s
t
a
t
e
.
h
commit
|
commitdiff
|
tree
2017-02-09
Mark Abraham
Enh
a
n
ce warninp
commit
|
commitdiff
|
tree
2017-02-08
Mark Ab
r
aham
Extend
s
erializ
a
tion to gmx_int64_t
commit
|
commitdiff
|
tree
2017-02-08
Mark Abraham
Remove docs for
unimple
m
ented trjc
o
nv -cl
u
sterc
e
nter
commit
|
commitdiff
|
tree
2017-02-08
Mark Abraham
Create
appl
i
ed-forces module
group
commit
|
commitdiff
|
tree
2017-02-08
Mark Ab
r
a
ha
m
Give MDModules
r
esponsibility for
o
ption handling
commit
|
commitdiff
|
tree
2017-02-07
Mark Abraham
M
erge
b
ranch release-
2
016
commit
|
commitdiff
|
tree
2017-02-07
Mark A
b
rah
a
m
Bumpe
d
ve
r
sion
to prepare f
o
r next patch release
commit
|
commitdiff
|
tree
2017-02-07
M
a
rk Abraham
Introdu
c
ed sys
t
em preparation s
e
ction to user guide
commit
|
commitdiff
|
tree
2017-02-07
M
ark A
b
raham
Version 2016
.
2
commit
|
commitdiff
|
tree
2017-02-05
Mark Abra
h
am
Merge
b
ranch release
-
5
-
1 in
t
o rele
a
se-2016
commit
|
commitdiff
|
tree
2017-02-03
Mark Abraham
Remove typed
e
f st
r
uct in some mdtypes files
commit
|
commitdiff
|
tree
2017-02-02
Mark Abr
a
ham
Clarify
u
s
e of tau-p
and pcoupltype
commit
|
commitdiff
|
tree
2017-01-31
Mark A
b
rah
a
m
Merge branch
releas
e
-5-1
i
nto release-2
0
16
commit
|
commitdiff
|
tree
2017-01-30
Mark Abraham
Fix mul
t
i-domain reru
n
s
commit
|
commitdiff
|
tree
2017-01-30
Mark Abraham
Don
'
t
p
rint invali
d
performance data
commit
|
commitdiff
|
tree
2017-01-23
Mark Abraham
Stopped hea
d
er fil
e
s including state
.
h
commit
|
commitdiff
|
tree
2017-01-22
Mark Abraham
Fixe
d
gmx rmsf -q -oq
.
commit
|
commitdiff
|
tree
2017-01-21
Mark A
b
raham
Removed
i
nit_s
t
ate
commit
|
commitdiff
|
tree
2017-01-20
Mark Abraham
Initialize GMX_*_LIBRARIES cmak
e
variables earlier
commit
|
commitdiff
|
tree
2017-01-14
Ma
r
k A
b
ra
h
am
Mer
g
e branch releas
e
-
2
016
commit
|
commitdiff
|
tree
2017-01-06
Mar
k
Abraham
Document ISeriali
z
er class
commit
|
commitdiff
|
tree
2017-01-04
Mark
A
braha
m
Stop trying to use obj
d
ump
--reloc on
M
ac
commit
|
commitdiff
|
tree
2017-01-04
Mark Abraham
Fix documentation of
OptionsVisit
o
r
commit
|
commitdiff
|
tree
2017-01-03
M
a
rk
A
brah
a
m
M
erge bran
c
h releas
e
-5
-
1
into re
l
ease-201
6
commit
|
commitdiff
|
tree
2016-12-20
Mark Abraham
Correc
t
e
d
documentation a
b
out ei
g
envalue handl
i
ng
commit
|
commitdiff
|
tree
2016-12-20
Mark
Abraham
Im
p
r
ove build system for
p
lugin su
p
port
commit
|
commitdiff
|
tree
2016-12-20
Ma
r
k
Ab
r
aham
Sanit
i
ze some include headers
commit
|
commitdiff
|
tree
2016-12-20
Mark
Abraham
Merg
e
branc
h
r
e
lease-2016
commit
|
commitdiff
|
tree
2016-12-15
Mark Abraham
R
e
moved sup
p
ort for multi
p
le entrie
s
i
n
mdp fi
l
es
commit
|
commitdiff
|
tree
2016-12-15
Mar
k
Abrah
a
m
Han
d
le warninp correctly
i
n x
p
m2ps and m
e
mbed
commit
|
commitdiff
|
tree
2016-12-14
Mark
Abra
h
am
Fix misleading paral
l
e
li
z
at
i
on docs for
gmx wha
m
commit
|
commitdiff
|
tree
2016-12-09
Mark Abraham
Fix logic o
f
TRR reading
commit
|
commitdiff
|
tree
2016-12-09
Mark Abraham
Remove nxfr
a
m
e
from t_trxst
a
tus
commit
|
commitdiff
|
tree
2016-12-08
M
a
rk Abraham
C
o
nsolidate files
supporting TNG file
I
/
O
commit
|
commitdiff
|
tree
2016-12-07
Mark Abraham
Merge branc
h
r
e
lease
-
2016
commit
|
commitdiff
|
tree
2016-12-07
M
a
rk Abr
a
ham
Fix memo
r
y
han
d
ling in gmx dump of
T
NG files
commit
|
commitdiff
|
tree
2016-12-05
M
ark Abraham
Rem
o
ve und
u
e na
r
rowi
n
g of integer in TNG readi
n
g
commit
|
commitdiff
|
tree
2016-12-01
Mark Abraham
Add INSTALL-dev
to aid
people doing
unusual builds
commit
|
commitdiff
|
tree
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