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Move gpu_utils etc. out of gmxlib
2015-12-15
Teemu Murtola
Mo
v
e gpu_utils
e
t
c
.
out of gm
x
lib
commit
|
commitdiff
|
tree
2015-12-13
Sz
i
lard Pall
O
p
enCL cod
e
cleanup
commit
|
commitdiff
|
tree
2015-12-12
T
eemu Murtola
Create s
e
parate module for trajec
t
o
r
y data
commit
|
commitdiff
|
tree
2015-12-12
Berk Hess
Remo
v
e
d
un
u
sed mdrun
o
ption -dn
commit
|
commitdiff
|
tree
2015-12-12
M
a
r
k
Abraham
Brok
e
up copyright
.
*
commit
|
commitdiff
|
tree
2015-12-11
T
e
e
m
u
M
u
r
t
ol
a
M
e
r
ge "Merge branch 'origin/release-5
-
1'"
commit
|
commitdiff
|
tree
2015-12-09
Robert
M
cGibbon
Imp
l
ement parse_digits
_
f
rom_csv_string
commit
|
commitdiff
|
tree
2015-12-09
Mark
A
br
a
ham
Update use
of
p
repr
o
cesso
r
in
managi
n
g
GPU
s
upport
commit
|
commitdiff
|
tree
2015-12-08
R
o
land Schulz
R
emove old MSVC referen
c
es
commit
|
commitdiff
|
tree
2015-12-07
B
e
rk Hess
Moved
p
u
ll params to mdtypes/pull-pa
r
ams
.
h
commit
|
commitdiff
|
tree
2015-12-02
Teemu
M
u
rtol
a
Split filenm
.
*
commit
|
commitdiff
|
tree
2015-12-02
Berk
H
ess
Re
f
a
ctored set_pbc_dd
commit
|
commitdiff
|
tree
2015-12-01
Erik Lindahl
F
ixed
n
u
ll-dere
f
er
e
nc
i
ng bug in vsit
e
s
commit
|
commitdiff
|
tree
2015-11-30
M
a
gnus
Lundborg
Fixed typos in o
u
tput
.
commit
|
commitdiff
|
tree
2015-11-30
Eri
k
Lin
d
a
h
l
C++ c
l
asses for c
p
uid
a
nd hardware t
o
pology
commit
|
commitdiff
|
tree
2015-11-30
Teemu Murtola
Cle
a
n u
p
s
ome
sele
c
tion code
commit
|
commitdiff
|
tree
2015-11-23
T
e
e
mu Mu
r
tola
Move precisi
o
n dete
c
tion sy
m
b
ols to basevers
i
on
.
*
commit
|
commitdiff
|
tree
2015-11-22
M
a
rk Abraham
Fix gene
r
ic gro
u
p-scheme kerne
l
ta
b
le de
r
efe
r
encing
commit
|
commitdiff
|
tree
2015-11-21
Dav
i
d v
a
n
der Spoel
M
erge
d
ge
n
bo
r
n
.
h fr
o
m
l
e
gacyheaders/typ
e
s
into mdlib
.
.
.
commit
|
commitdiff
|
tree
2015-11-20
Mark
Ab
r
aham
Remove ewcWAI
T
_GPU_NB_L
_
EST
commit
|
commitdiff
|
tree
2015-11-20
David
van
der Spoel
Moved
legacyh
e
ade
r
s/
t
y
pes/energy
.
h
t
o mdtyp
e
s
.
commit
|
commitdiff
|
tree
2015-11-19
Mark A
b
r
aham
Simplified
i
ni
t
and mdrun
c
o
d
e
commit
|
commitdiff
|
tree
2015-11-16
Mark Abraham
Fi
x
us
e
of #if
vs #ifdef
commit
|
commitdiff
|
tree
2015-11-16
Mark Abraham
Fix Aligne
d
Allocato
r
wi
t
h MSV
C
2
015 d
e
b
ug
m
o
de
commit
|
commitdiff
|
tree
2015-11-16
Er
i
k Lindahl
Remove
unused code
de
t
ected b
y
PGI compil
e
r
commit
|
commitdiff
|
tree
2015-11-16
Mark Ab
r
aham
Remov
e
"supp
o
rt" f
o
r twin-rang
e
with VV
i
n
tegrators
commit
|
commitdiff
|
tree
2015-11-15
Tee
m
u Mu
r
t
o
la
Add
EnumOption with support f
o
r proper enum types
commit
|
commitdiff
|
tree
2015-11-15
David van der Spoel
M
e
rged leg
a
cyheaders/
t
ypes/inputrec
.
h into
mdtypes
.
.
.
commit
|
commitdiff
|
tree
2015-11-15
Teemu Murtola
Fix rep
o
rt
i
ng
o
f
unused
c
yc
l
e suppressions
commit
|
commitdiff
|
tree
2015-11-14
Mark
A
b
r
aham
Fix
walltime me
a
s
u
r
ement with bgcla
n
g
commit
|
commitdiff
|
tree
2015-11-14
Teemu Murt
o
la
Move netw
o
rk
.
h to gmxlib/
commit
|
commitdiff
|
tree
2015-11-14
Tee
m
u
Murto
l
a
M
ove gm
x
_g
a
2la
.
h to domde
c
/
commit
|
commitdiff
|
tree
2015-11-13
David va
n
de
r
S
poel
Replaced at
o
m_id by
int
.
commit
|
commitdiff
|
tree
2015-11-13
Teemu
Murtola
Remove
t
_commrec d
e
pendenc
y
fr
o
m cmdline
i
nit
.
cpp
commit
|
commitdiff
|
tree
2015-11-13
Teemu Murtola
Mo
v
e
nonbond
e
d
.
h
to gmxli
b
/nonbonded/
commit
|
commitdiff
|
tree
2015-11-13
T
eemu Murtola
Let users
b
uild without c
o
m
p
iler warnin
g
s
commit
|
commitdiff
|
tree
2015-11-13
Teemu Murtola
Merge types/
n
s
g
r
id
.
h into
n
sgrid
.
h
commit
|
commitdiff
|
tree
2015-11-13
M
ark Abraham
U
p
date includesorter
.
py
commit
|
commitdiff
|
tree
2015-11-13
T
ee
m
u Murt
o
la
Report unused cycl
e
sup
p
ressions
commit
|
commitdiff
|
tree
2015-11-11
D
a
vid van
der Spoel
Mo
v
e
d inputrec
.
*
from
g
mxlib and l
e
gac
y
head
e
rs to m
d
t
ype
s
.
commit
|
commitdiff
|
tree
2015-11-11
Teem
u
Murtola
Remove build system for boost
commit
|
commitdiff
|
tree
2015-11-10
David van de
r
Spoel
Removed l
e
g
a
cyheader
s
/typedefs
.
h
commit
|
commitdiff
|
tree
2015-11-10
T
e
em
u
Murt
o
la
R
em
o
ve remainin
g
b
o
ost dependencies
commit
|
commitdiff
|
tree
2015-11-06
Teemu Mu
r
to
l
a
Mo
v
e force
.
h
a
n
d
vsite
.
h into mdlib
/
commit
|
commitdiff
|
tree
2015-11-05
Teemu Mu
r
tola
Move t
y
pes/rgb
.
h to
fileio/
commit
|
commitdiff
|
tree
2015-11-05
Ved
r
an
Mil
e
tić
Docume
n
t gmx_repl_ex struct
commit
|
commitdiff
|
tree
2015-11-05
Ma
r
k Abraham
Handle anot
h
er un
u
s
e
d vari
a
b
l
e
commit
|
commitdiff
|
tree
2015-11-05
Eri
k
Lindahl
Avoid _
_
vectorcall
with clang for refer
e
nce build
commit
|
commitdiff
|
tree
2015-11-04
Teemu Murtola
Me
r
ge "Mer
g
e br
a
nc
h
release-
5
-1"
commit
|
commitdiff
|
tree
2015-11-04
M
a
rk Abraham
Perm
i
t
matrix b
u
ild with Rel
W
ithDebIn
f
o set
commit
|
commitdiff
|
tree
2015-11-04
Ma
r
k Ab
r
aham
Fix
icc 16 issues
commit
|
commitdiff
|
tree
2015-11-04
Mark
A
br
a
ham
Stop moving from unique_pt
r
wh
e
n copy el
i
sio
n
w
o
r
ks
commit
|
commitdiff
|
tree
2015-11-03
Teem
u
M
u
r
tola
U
p
d
a
te build scripts to ma
t
ch
relen
g
refac
t
orin
g
commit
|
commitdiff
|
tree
2015-11-03
David van der
Spoel
M
o
v
e
d df
_
hi
s
tory ut
i
lity routine
s
from ty
p
edefs t
o
.
.
.
commit
|
commitdiff
|
tree
2015-11-03
Ma
r
k
A
braham
Q
uiet warnings with clang-
3
.
7
commit
|
commitdiff
|
tree
2015-11-03
Berk Hess
Fix no
w
allcycle support
commit
|
commitdiff
|
tree
2015-11-03
James W
.
Barne
t
t
Output replica
e
x
c
hange or
d
er description t
o
de
b
ug
commit
|
commitdiff
|
tree
2015-11-02
Berk Hess
Fix intermolecular interactions with small mols
commit
|
commitdiff
|
tree
2015-11-02
Teemu Murtola
R
eplace
bo
o
st::exceptio
n
_ptr with std
:
:exception_ptr
commit
|
commitdiff
|
tree
2015-11-02
Erik Lindahl
En
a
ble 64-bit
c
ycle co
u
nters
o
n ARM
V
7a
commit
|
commitdiff
|
tree
2015-11-02
Szilard Pall
Fi
x
si
g
nal type
commit
|
commitdiff
|
tree
2015-11-02
Eri
k
Lin
d
ahl
Split SIMD implementations i
n
to 4 files
commit
|
commitdiff
|
tree
2015-11-02
Mar
k
A
b
raha
m
R
eplace boost::shared_ptr with
s
t
d
::shared_ptr
commit
|
commitdiff
|
tree
2015-11-02
Erik
Lindahl
Mo
v
ed GMX
_
S
I
M
D
_* macros f
r
om ifdef
s
to
values 0
/
1
commit
|
commitdiff
|
tree
2015-11-01
David van der Spoel
Replaced NOTSE
T
from t
y
pedefs
.
h by loc
a
l s
o
lutions
.
commit
|
commitdiff
|
tree
2015-10-28
Mark Abraham
Use default al
i
gnment for OpenCL h
o
st b
u
ffe
r
commit
|
commitdiff
|
tree
2015-10-28
Tee
m
u Murtola
Remo
v
e unused TrajectoryA
n
alysisModule cod
e
commit
|
commitdiff
|
tree
2015-10-28
M
ark
Abraham
Separate wall
c
yc
l
e
r
esponsibilities
commit
|
commitdiff
|
tree
2015-10-25
Tee
m
u Murtola
Fix missing help
text for
tra
j
ecto
r
y
analysis t
o
o
l
s
commit
|
commitdiff
|
tree
2015-10-24
Szila
r
d Pall
Avo
i
d usin
g
inco
m
p
atible NVML versi
o
n
commit
|
commitdiff
|
tree
2015-10-23
D
avid van
d
er S
p
oe
l
Removed e
n
e
rgy
h
istory cod
e
from typedefs to
a separate
.
.
.
commit
|
commitdiff
|
tree
2015-10-23
Mark
A
braham
Improve implementation of cy
c
le subcoun
t
ing
commit
|
commitdiff
|
tree
2015-10-23
Erik Lin
d
ahl
A
d
ded Ali
g
nedAll
o
cator class
commit
|
commitdiff
|
tree
2015-10-22
T
eem
u
Murtola
A
ddi
t
ional normalization op
t
i
ons
f
o
r
g
mx
r
df
commit
|
commitdiff
|
tree
2015-10-22
Szilard Pall
Quiet FindNVML
commit
|
commitdiff
|
tree
2015-10-22
Teemu Murto
l
a
Use include_direct
o
ries(S
Y
STEM
.
.
.
)
consistentl
y
commit
|
commitdiff
|
tree
2015-10-22
Erik Lind
a
hl
Merge "Merge release-5-0 i
n
to release-5-1" into rele
a
s
e
-5
-
1
commit
|
commitdiff
|
tree
2015-10-22
Teemu Mur
t
ola
Clean up and improve fat
a
l error ha
n
dl
i
ng
commit
|
commitdiff
|
tree
2015-10-19
Mark
A
braham
Fix cycle subcou
n
t
e
rs
commit
|
commitdiff
|
tree
2015-10-19
Teemu M
u
rtola
Split En
u
m
I
n
tOption from StringOption
commit
|
commitdiff
|
tree
2015-10-18
J
u
sti
n
Lemkul
Remove
d
dihedr
a
ls from GLY
.
rtp entry
.
commit
|
commitdiff
|
tree
2015-10-16
Mark Abraham
Add Jenkins options matr
i
x
to source
r
epo
commit
|
commitdiff
|
tree
2015-10-15
Szilárd Páll
Co
r
rect CUDA v
e
rsion comparisons
commit
|
commitdiff
|
tree
2015-10-14
Erik L
i
nda
h
l
Anot
h
er
quote from
E
c
o
nomist to
d
ay
commit
|
commitdiff
|
tree
2015-10-14
Alfredo Metere
Fix
e
d se
g
fault
i
n genconf utility
commit
|
commitdiff
|
tree
2015-10-13
Erik Lind
a
hl
Moved n
o
nbonded source
s
to C++
commit
|
commitdiff
|
tree
2015-10-13
Erik Lindah
l
Mov
e
d last n
b
n
xn_kernel
s
o
urces
to C++
commit
|
commitdiff
|
tree
2015-10-13
Teemu Murtola
I
mprove
do
c
u
mentation and te
s
ts for refdata
commit
|
commitdiff
|
tree
2015-10-12
Michael Shirts
Fix for lack of COM r
e
m
o
val for md-vv
commit
|
commitdiff
|
tree
2015-10-12
Ja
m
e
s W
.
B
arnett
gmx wham: Use m
a
cros for un
i
ts
and conversions
.
commit
|
commitdiff
|
tree
2015-10-12
Teemu Murtola
Hide implementation detail
s
from
c
m
dlinerunner
.
h
commit
|
commitdiff
|
tree
2015-10-12
C
a
rsten Kutzner
D
e
scribed t
h
e com
p
utational electrophysiology
.
m
d
p
.
.
.
commit
|
commitdiff
|
tree
2015-10-12
Tee
m
u
Mur
t
o
l
a
Improve gmx sasa tests
a
n
d
cl
e
an up -or
h
andling
commit
|
commitdiff
|
tree
2015-10-11
J
ames
W
.
Barnett
User guide: Updat
e
spe
l
ling, add some inte
r
nal refs
commit
|
commitdiff
|
tree
2015-10-11
Teemu Murtola
R
emove obso
l
ete build scripts
commit
|
commitdiff
|
tree
2015-10-09
Mark Abraha
m
Remo
v
e
CGLO_R
E
R
UNMD
commit
|
commitdiff
|
tree
2015-10-08
Teemu Murtol
a
Remove unused error
h
andli
n
g code
commit
|
commitdiff
|
tree
2015-10-07
Carsten Kutzner
Extra optio
n
s f
o
r com
p
utation
a
l
e
l
ectrophy
s
iolo
g
y
.
commit
|
commitdiff
|
tree
2015-10-06
Jame
s
W
.
Barnett
Upda
t
e E
I
_MD t
o
use EI_RA
N
DOM
.
Also u
s
e EI_M
D
commit
|
commitdiff
|
tree
2015-10-06
James W
.
B
a
rnet
t
No
t
e when pcou
p
l or
tcoupl are au
t
o set to n
o
commit
|
commitdiff
|
tree
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