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C++ classes for cpuid and hardware topology
2015-11-30
Erik Lindahl
C++ c
l
ass
e
s for
c
puid and hardware topology
commit
|
commitdiff
|
tree
2015-11-30
Te
e
mu Murtola
Clean
up som
e
se
l
ec
t
ion
c
ode
commit
|
commitdiff
|
tree
2015-11-23
Teemu
M
urtola
Mov
e
prec
i
sio
n
detecti
o
n
symbols
t
o baseversion
.
*
commit
|
commitdiff
|
tree
2015-11-22
M
ark Abraham
Fix gen
e
ric gro
u
p-scheme
k
ernel
t
able de
r
efer
e
ncing
commit
|
commitdiff
|
tree
2015-11-21
David
van der
S
poel
M
erged genbor
n
.
h
f
rom lega
c
yheaders/
t
yp
e
s into mdlib
.
.
.
commit
|
commitdiff
|
tree
2015-11-20
Mark Abraham
Remove ewcWAIT_GP
U
_NB_L
_
EST
commit
|
commitdiff
|
tree
2015-11-20
David van der Spoel
Moved
l
e
g
acyheaders/t
y
pes/ene
r
gy
.
h
to
mdtypes
.
commit
|
commitdiff
|
tree
2015-11-19
Mark Abraham
Simp
l
ified init and mdrun code
commit
|
commitdiff
|
tree
2015-11-16
Mark
Abraham
Fix
use of #if vs #ifdef
commit
|
commitdiff
|
tree
2015-11-16
Mark A
b
raham
F
i
x Aligned
A
llocat
o
r
w
i
t
h MSVC2015 debug mode
commit
|
commitdiff
|
tree
2015-11-16
E
r
ik Lindahl
Re
m
o
ve unused code detected by
PGI compiler
commit
|
commitdiff
|
tree
2015-11-16
Mark Abra
h
am
Remove "s
u
pport"
for twin
-
rang
e
with VV int
e
grato
r
s
commit
|
commitdiff
|
tree
2015-11-15
T
ee
m
u Murtola
Add EnumO
p
tion with
s
upp
o
rt for pr
o
per en
u
m type
s
commit
|
commitdiff
|
tree
2015-11-15
Davi
d
v
an de
r
Spoel
Merged
legacyhead
e
r
s
/types/
i
npu
t
rec
.
h i
n
to
mdtypes
.
.
.
commit
|
commitdiff
|
tree
2015-11-15
Teemu Murto
l
a
Fix report
i
n
g
of unused cy
c
l
e suppre
s
si
o
ns
commit
|
commitdiff
|
tree
2015-11-14
Mark Abr
a
ham
Fix walltime measurement with bgclang
commit
|
commitdiff
|
tree
2015-11-14
T
e
emu
M
urtola
Move network
.
h to gmxlib
/
commit
|
commitdiff
|
tree
2015-11-14
T
eemu Murtola
M
o
ve gmx_ga2
l
a
.
h to dom
d
ec/
commit
|
commitdiff
|
tree
2015-11-13
David
v
a
n der Spoel
Replaced a
t
om_id
by int
.
commit
|
commitdiff
|
tree
2015-11-13
Teemu Murtola
Remo
v
e t_commrec dependency from cmdlineinit
.
cpp
commit
|
commitdiff
|
tree
2015-11-13
Teemu Murtola
Move
n
onbonde
d
.
h to gmx
l
ib/nonbo
n
ded/
commit
|
commitdiff
|
tree
2015-11-13
Teemu Murtola
Let use
r
s build without c
o
mpiler warni
n
gs
commit
|
commitdiff
|
tree
2015-11-13
T
e
emu
Murtola
Mer
g
e types
/
nsgrid
.
h i
n
t
o
nsg
r
id
.
h
commit
|
commitdiff
|
tree
2015-11-13
Mar
k
Abraham
U
p
date include
s
orte
r
.
py
commit
|
commitdiff
|
tree
2015-11-13
Tee
m
u Murtola
Report
u
nused
c
ycle sup
p
re
s
sions
commit
|
commitdiff
|
tree
2015-11-11
David van der Spo
e
l
Moved
i
npu
t
rec
.
*
f
rom
gmxlib a
n
d legacyhe
a
ders to mdtypes
.
commit
|
commitdiff
|
tree
2015-11-11
T
e
emu Murtola
R
e
move build system f
o
r
b
oost
commit
|
commitdiff
|
tree
2015-11-10
D
a
vid van de
r
Spoel
R
e
moved lega
c
yhead
e
rs/typedefs
.
h
commit
|
commitdiff
|
tree
2015-11-10
Tee
m
u Murtol
a
Remo
v
e rem
a
ining bo
o
st dependenci
e
s
commit
|
commitdiff
|
tree
2015-11-06
Teemu Murtola
Move force
.
h
a
n
d vsite
.
h
i
n
to mdlib/
commit
|
commitdiff
|
tree
2015-11-05
Teemu Murtola
Move types/rgb
.
h to fileio/
commit
|
commitdiff
|
tree
2015-11-05
Ved
r
an Mi
l
etić
Doc
u
ment gmx
_
repl_ex struc
t
commit
|
commitdiff
|
tree
2015-11-05
Mark Ab
r
aham
Ha
n
dle a
n
other unused variab
l
e
commit
|
commitdiff
|
tree
2015-11-05
E
r
ik Lin
d
ahl
Av
o
id __vectorcall with cl
a
ng for
reference build
commit
|
commitdiff
|
tree
2015-11-04
Teemu M
u
rtola
Merge "Merge
b
ranch rele
a
s
e-5-1"
commit
|
commitdiff
|
tree
2015-11-04
Mark Abr
a
h
a
m
Permit matrix build with RelWi
t
hD
e
b
I
n
fo set
commit
|
commitdiff
|
tree
2015-11-04
Mar
k
Abr
a
h
a
m
F
i
x icc 16 issues
commit
|
commitdiff
|
tree
2015-11-04
Ma
r
k Abraham
Stop moving fr
o
m unique_ptr when
c
opy el
i
sion works
commit
|
commitdiff
|
tree
2015-11-03
T
e
emu Murtola
Update
b
uild scripts to m
a
tch re
l
eng
refactoring
commit
|
commitdiff
|
tree
2015-11-03
Davi
d
van der
S
poel
Moved d
f
_hi
s
tory
utility routin
e
s from
ty
p
edef
s
to
.
.
.
commit
|
commitdiff
|
tree
2015-11-03
Ma
r
k Abraham
Quie
t
warn
i
n
g
s
with clan
g
-3
.
7
commit
|
commitdiff
|
tree
2015-11-03
Berk He
s
s
Fix no wallcycl
e
suppo
r
t
commit
|
commitdiff
|
tree
2015-11-03
J
a
mes W
.
Ba
r
net
t
O
utput replica
e
x
cha
n
ge order descri
p
t
i
on to deb
u
g
commit
|
commitdiff
|
tree
2015-11-02
B
er
k
H
ess
Fix intermo
l
e
c
ular in
t
eractions with sma
l
l mols
commit
|
commitdiff
|
tree
2015-11-02
Teemu Murtola
Replace boost::excepti
o
n_p
t
r wit
h
std::ex
c
e
p
t
ion_ptr
commit
|
commitdiff
|
tree
2015-11-02
E
r
i
k
L
i
ndahl
Ena
b
l
e 64-bit cycle coun
t
ers on
A
RMV7a
commit
|
commitdiff
|
tree
2015-11-02
Szilard
Pall
Fix sign
a
l type
commit
|
commitdiff
|
tree
2015-11-02
Eri
k
Lindahl
Split SI
M
D
i
mplem
e
ntations in
t
o 4 files
commit
|
commitdiff
|
tree
2015-11-02
Ma
r
k
A
b
raham
Replace boo
s
t::shared_ptr with st
d
::shared_ptr
commit
|
commitdiff
|
tree
2015-11-02
Erik Linda
h
l
Moved GMX_SI
M
D_*
m
a
c
ros from ifd
e
fs to values 0/
1
commit
|
commitdiff
|
tree
2015-11-01
David van der Sp
o
el
Replaced NOT
S
ET from ty
p
edefs
.
h by
l
ocal
solutions
.
commit
|
commitdiff
|
tree
2015-10-28
Mark Abraham
Us
e
d
efault alignment f
o
r
Open
C
L host b
u
ffer
commit
|
commitdiff
|
tree
2015-10-28
Teemu Mur
t
ola
R
e
move
unused Traje
c
toryA
n
al
y
sisModule code
commit
|
commitdiff
|
tree
2015-10-28
Mark Abraha
m
Separate wallcy
c
l
e
re
s
p
ons
i
b
ilities
commit
|
commitdiff
|
tree
2015-10-25
Teemu M
u
r
tola
Fix
m
issing
h
elp
t
ex
t
f
or
traje
c
tory analysis tools
commit
|
commitdiff
|
tree
2015-10-24
Szilar
d
Pall
Avoid using
incom
p
atible NVML version
commit
|
commitdiff
|
tree
2015-10-23
David v
a
n der Spoel
Remo
v
ed
en
e
r
g
yhistory code
from typedef
s
to a separate
.
.
.
commit
|
commitdiff
|
tree
2015-10-23
Mar
k
Abrah
a
m
Impro
v
e
implementa
t
ion of cyc
l
e subcounti
n
g
commit
|
commitdiff
|
tree
2015-10-23
Erik L
i
ndahl
Added Aligne
d
Alloca
t
or
c
l
a
ss
commit
|
commitdiff
|
tree
2015-10-22
Teemu
M
urtola
Additional n
o
r
malization options for gmx rdf
commit
|
commitdiff
|
tree
2015-10-22
Szila
r
d
Pall
Q
uiet Fin
d
NVML
commit
|
commitdiff
|
tree
2015-10-22
Teemu M
u
rto
l
a
Use inc
l
ud
e
_direc
t
ori
e
s(SY
S
TEM
.
.
.
) consis
t
ent
l
y
commit
|
commitdiff
|
tree
2015-10-22
Erik Lindahl
M
e
r
g
e "Merge
r
e
lease-5
-
0
i
n
to
release-5-1" into r
e
l
e
ase-
5
-1
commit
|
commitdiff
|
tree
2015-10-22
T
e
emu Murt
o
la
Clean
up
a
n
d
i
m
p
rove fatal error h
a
ndling
commit
|
commitdiff
|
tree
2015-10-19
Mark Abra
h
am
F
i
x cycle su
b
counters
commit
|
commitdiff
|
tree
2015-10-19
Teemu Murtola
Split
E
numIntOption from
Stri
n
gOpti
o
n
commit
|
commitdiff
|
tree
2015-10-18
Justin Lemkul
Remo
v
e
d dihedrals from GLY
.
rtp entry
.
commit
|
commitdiff
|
tree
2015-10-16
Mark Abra
h
am
Add
J
enkins
option
s
matrix to source
repo
commit
|
commitdiff
|
tree
2015-10-15
Szilárd Páll
Correc
t
CUDA version comparis
o
ns
commit
|
commitdiff
|
tree
2015-10-14
Er
i
k
L
ind
a
h
l
Ano
t
her quote fro
m
Econom
i
st today
commit
|
commitdiff
|
tree
2015-10-14
Alfred
o
Metere
Fixed
s
egf
a
ult
i
n genconf utility
commit
|
commitdiff
|
tree
2015-10-13
Erik
L
in
d
ah
l
Moved nonbonded
s
ources to C
+
+
commit
|
commitdiff
|
tree
2015-10-13
Erik Lindahl
Moved last nbnxn_kernel sources to C++
commit
|
commitdiff
|
tree
2015-10-13
Teemu
M
urtola
Impro
v
e do
c
umentation and
t
ests
for refd
a
ta
commit
|
commitdiff
|
tree
2015-10-12
M
ichael Shi
r
ts
Fix for lack of COM removal for
md-vv
commit
|
commitdiff
|
tree
2015-10-12
J
ames W
.
Barn
e
tt
gmx wham: Use mac
r
os
f
o
r
un
i
ts and conver
s
ions
.
commit
|
commitdiff
|
tree
2015-10-12
Teemu Murtola
Hide implementation details
f
rom cmdlinerunner
.
h
commit
|
commitdiff
|
tree
2015-10-12
C
ars
t
en K
u
tzner
Descri
b
ed the computational
ele
c
trophy
s
i
o
logy
.
mdp
.
.
.
commit
|
commitdiff
|
tree
2015-10-12
Te
e
mu Murtola
Improve gmx sasa t
e
sts and
c
lean up -o
r
handling
commit
|
commitdiff
|
tree
2015-10-11
J
a
m
es
W
.
Barn
e
tt
User gui
d
e:
U
pdate spelling, add some i
n
t
ernal
r
e
fs
commit
|
commitdiff
|
tree
2015-10-11
Teemu M
u
r
t
ol
a
Remove obso
l
e
t
e b
u
ild scr
i
pts
commit
|
commitdiff
|
tree
2015-10-09
Mark A
b
raham
Remove CGLO
_
RERUNMD
commit
|
commitdiff
|
tree
2015-10-08
T
e
emu Murt
o
la
Remove unused error handling code
commit
|
commitdiff
|
tree
2015-10-07
Carsten Kutzner
Extra optio
n
s for computati
o
na
l
el
e
ctr
o
physio
l
ogy
.
commit
|
commitdiff
|
tree
2015-10-06
James W
.
Barnett
Update E
I
_MD to use EI_RA
N
D
O
M
.
Also use EI_M
D
commit
|
commitdiff
|
tree
2015-10-06
Ja
m
e
s
W
.
Barnett
Note when pcoupl or tcoupl
a
re auto se
t
t
o
no
commit
|
commitdiff
|
tree
2015-10-05
James W
.
Barnett
A
d
d
m
ore info to header for proces
s
ed mdp fi
l
es
commit
|
commitdiff
|
tree
2015-10-05
J
a
mes W
.
Barnett
Remove lambda from print_ebin_header
.
commit
|
commitdiff
|
tree
2015-10-05
James
W
.
Barnett
Tempo
r
ary file t
w
eaks
.
commit
|
commitdiff
|
tree
2015-10-05
Erik Lindahl
A
dded try/catc
h
stateme
n
ts in Open
M
P
r
e
g
i
ons and tMPI
.
.
.
commit
|
commitdiff
|
tree
2015-10-05
Mark
A
braham
M
erge "Merge branch release-5-1 i
n
t
o
m
as
t
er"
commit
|
commitdiff
|
tree
2015-10-05
Teem
u
M
u
r
tola
Make
u
s
i
ng
C++ type with snew() a compiler error
commit
|
commitdiff
|
tree
2015-10-05
Teemu Murtola
More
detai
l
ed error
m
essage for
m
issing files
commit
|
commitdiff
|
tree
2015-10-03
Mark Abrah
a
m
Fix FindFFTW beha
v
iour
commit
|
commitdiff
|
tree
2015-10-03
Teemu Murtola
Move reusab
l
e co
d
e into SelectionOptionBehavior
commit
|
commitdiff
|
tree
2015-10-03
Teemu Murtola
A
dd
-
-re
f
-data update-changed
commit
|
commitdiff
|
tree
2015-10-03
Teem
u
Mu
r
tola
M
ake c
m
dl
i
n
erunner
.
cpp
use I
C
omm
a
ndL
i
neOpt
i
onsModu
l
e
commit
|
commitdiff
|
tree
2015-10-03
Mark Abraham
Fix
m
drun
-
nb aut
o
-
r
e
r
un with GPU and energy groups
commit
|
commitdiff
|
tree
2015-10-02
David van de
r
S
poe
l
R
e
moved
s
imple
.
h from nb_ker
n
el
_
s
s
e4_1_X
X
commit
|
commitdiff
|
tree
2015-10-02
D
a
vid
van der Spoel
Re
m
oved simple
.
h
fr
o
m nb_ker
n
el_sse
2
_XX
commit
|
commitdiff
|
tree
next