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Added pull potential flat-bottom-high
2016-02-02
Viveca Lindahl
Added pull potentia
l
f
lat
-
botto
m
-high
commit
|
commitdiff
|
tree
2016-02-01
Gerrit
Code Re
v
iew
Mer
g
e "Merge bra
n
ch
relea
s
e-5
-
1
"
commit
|
commitdiff
|
tree
2016-02-01
Teemu Murtola
Handle p
d
b
info in
AtomsBuilder
commit
|
commitdiff
|
tree
2016-01-28
Mark Abraham
Fix us
e
of __APPLE__ in OpenCL code
commit
|
commitdiff
|
tree
2016-01-28
Teemu Murtola
U
p
date build
s
cript
s
to re
l
eng
c
hanges
commit
|
commitdiff
|
tree
2016-01-28
Ge
r
rit
C
ode Revie
w
Merge "Merg
e
b
r
a
n
ch release-5-1"
commit
|
commitdiff
|
tree
2016-01-28
Mark
Abraham
Ad
d
OpenCL s
o
u
rce file types
t
o
copyright che
c
ker
commit
|
commitdiff
|
tree
2016-01-28
B
e
rk He
s
s
Upda
t
e
pair-list buffer manua
l
commit
|
commitdiff
|
tree
2016-01-28
Vedran
M
i
l
etić
O
p
enCL:
u
se
new d
e
f
ines (*_P
O
W
2
_EXPONENT
-> *_LOG2)
commit
|
commitdiff
|
tree
2016-01-27
Mark Abraha
m
Add sug
g
estions for
u
pda
t
ing binutils
commit
|
commitdiff
|
tree
2016-01-26
S
zil
á
r
d
P
á
ll
GPU c
o
de r
e
organiza
t
ion and twe
a
ks
commit
|
commitdiff
|
tree
2016-01-24
Ma
r
k
Abraha
m
Fix duplicate LaTeX
e
quation la
b
el
commit
|
commitdiff
|
tree
2016-01-24
Berk Hess
Fi
x
exact continu
a
tion fro
m
n
o
n-e
n
e
rgy s
t
eps
commit
|
commitdiff
|
tree
2016-01-24
Berk H
e
ss
Fix energy file continuatio
n
w
ith md-vv
commit
|
commitdiff
|
tree
2016-01-24
Mark Abraham
Update references to HTML and onl
i
ne docume
n
tatio
n
commit
|
commitdiff
|
tree
2016-01-24
Teemu M
u
rtola
D
ocu
m
e
nt limitati
o
ns on 32-bit L
i
nux
commit
|
commitdiff
|
tree
2016-01-24
Berk H
e
s
s
Fix energy average
w
i
th continuati
o
n
commit
|
commitdiff
|
tree
2016-01-14
Mar
k
Abraham
Permit customized testing of grompp
and
m
drun
commit
|
commitdiff
|
tree
2016-01-13
Mark
A
b
ra
h
a
m
Allowed NV
M
L support to be toggled
commit
|
commitdiff
|
tree
2016-01-12
Te
e
mu Murtola
M
a
k
e GM
X
_MPI always defined
t
o 0/1
commit
|
commitdiff
|
tree
2016-01-12
T
e
emu
M
urtola
S
upport passing tarbal
l
MD5 fo
r
webpage build
commit
|
commitdiff
|
tree
2016-01-12
Teemu Murtol
a
Remove vmdplugin from t_trxframe
commit
|
commitdiff
|
tree
2016-01-11
Teemu Murtola
Conv
e
rt
m
ore
c
onfi
g
.
h
d
e
fines
to 0/1
commit
|
commitdiff
|
tree
2016-01-11
Mark Ab
r
aham
I
mprove
d
update_coords
commit
|
commitdiff
|
tree
2016-01-10
T
eemu
M
urto
l
a
Supp
o
rt arbitrar
y
sub
s
et t
r
ajectori
e
s in poscalc
.
*
commit
|
commitdiff
|
tree
2016-01-10
Teem
u
Mu
r
t
o
la
Make
f
ile na
m
es i
n
fat
a
l error messages more robust
commit
|
commitdiff
|
tree
2016-01-10
Tee
m
u
Mu
r
tol
a
Co
n
vert
some
config
.
h macros to use 0/1
commit
|
commitdiff
|
tree
2016-01-09
Szilárd Pá
l
l
split NBN
X
N CUDA
k
e
r
n
els i
n
to four com
p
ilation unit
s
commit
|
commitdiff
|
tree
2016-01-08
B
e
r
k Hess
Fix PME
loa
d
balancing skipping a
s
etu
p
commit
|
commitdiff
|
tree
2016-01-08
Mark Abraham
I
m
prove tpr
h
ead
e
r
v
ersion handling
commit
|
commitdiff
|
tree
2016-01-07
Ma
r
k
A
braham
Docum
e
nt
h
ow
p
otenti
a
l-switch wor
k
s
commit
|
commitdiff
|
tree
2016-01-07
Mark Abr
a
ham
Remove SD2 integr
a
tor
commit
|
commitdiff
|
tree
2016-01-07
David van der Sp
o
el
Made normal
m
odes w
o
rk wit
h
shells and vsites
commit
|
commitdiff
|
tree
2016-01-07
Michael Shirts
F
i
x
es t
w
o prob
l
ems
r
elated to restarts
for vv
.
commit
|
commitdiff
|
tree
2016-01-05
T
e
emu M
u
rtola
Up
d
a
t
e
p
a
ckaging build
commit
|
commitdiff
|
tree
2016-01-05
Mark
A
b
r
aham
Fix
l
ogic fo
r
DD missing
-
inter
a
c
tion
s
c
heck
commit
|
commitdiff
|
tree
2016-01-05
Mark Abrah
a
m
Us
e
EXPECT_TRU
E
and EX
P
ECT_FALSE in ne
w
SIMD tests
commit
|
commitdiff
|
tree
2016-01-04
Erik Lindahl
Fi
x
u
nnecessary SIMD wa
r
ning
commit
|
commitdiff
|
tree
2016-01-04
M
a
r
k Abraham
Chan
g
e G
M
X
_
DOU
B
LE to be
a
lways defined
commit
|
commitdiff
|
tree
2016-01-01
Sz
i
lard Pall
F
ix xl
c
+
C
U
DA w
o
rkaroun
d
in gmxManageNvccConfig
commit
|
commitdiff
|
tree
2015-12-29
Teemu
M
urtola
Red
u
ce inputrec
.
h dependencies
commit
|
commitdiff
|
tree
2015-12-28
Ma
r
k Abraham
Create invertma
t
rix
.
h
commit
|
commitdiff
|
tree
2015-12-27
Erik
L
i
ndahl
Ex
t
ended
S
IMD
,
implementation for I
n
tel
MIC
commit
|
commitdiff
|
tree
2015-12-27
Teemu Murtola
I
m
prove text
w
rit
i
ng i
n
help ou
t
put
commit
|
commitdiff
|
tree
2015-12-27
Roland
S
chu
l
z
Fix G
+
+ 4
.
7
.
0
commit
|
commitdiff
|
tree
2015-12-27
Teemu Murtola
Source p
a
ck
a
ging with new releng
commit
|
commitdiff
|
tree
2015-12-27
Teemu Murt
o
l
a
Fu
r
t
h
e
r
v
e
c
.
h
c
leanu
p
commit
|
commitdiff
|
tree
2015-12-27
E
r
i
k Lindahl
Av
o
id u
s
ing aligned member
v
a
r
iables in
S
I
M
D tes
t
s
commit
|
commitdiff
|
tree
2015-12-26
Szilard Pall
Im
p
rove documentati
o
n on OpenCL issu
e
wit
h
NVIDI
A
commit
|
commitdiff
|
tree
2015-12-26
Teemu
M
u
rtola
Clean up vec
.
h
commit
|
commitdiff
|
tree
2015-12-24
Mark Abr
a
h
a
m
Mo
v
ed r
e
sponsibility for f
_
g
l
obal
commit
|
commitdiff
|
tree
2015-12-24
Eri
k
Lindahl
E
xtended SIMD,
i
mpl
f
o
r Ar
m
Neon
a
nd 64
-
bit Neon Asimd
commit
|
commitdiff
|
tree
2015-12-24
Teemu Murtola
Add func
t
ionality to Tex
t
Writer
commit
|
commitdiff
|
tree
2015-12-20
Er
i
k
L
indahl
Nex
t
-gen
e
r
ation SIMD, for SSE2,
S
SE4
.
1 a
n
d 12
8
-bit AVX
commit
|
commitdiff
|
tree
2015-12-20
Teemu Murtola
Fix most warnings wi
t
h Dox
y
g
e
n
1
.
8
.
10
commit
|
commitdiff
|
tree
2015-12-19
Erik Lindahl
F
ix
c
ompiler warning in cpuin
f
o for non-x86 arch
i
tectures
commit
|
commitdiff
|
tree
2015-12-19
Teemu Murtola
Up
d
ate ve
r
sionin
g
for new sche
m
e
commit
|
commitdiff
|
tree
2015-12-16
Teemu
Murto
l
a
Mov
e
calcgri
d
.
*
to fft/
commit
|
commitdiff
|
tree
2015-12-15
Teemu M
u
rtola
M
ove gpu_utils e
t
c
.
out of
g
m
xli
b
commit
|
commitdiff
|
tree
2015-12-13
Szilard P
a
ll
OpenCL code cleanup
commit
|
commitdiff
|
tree
2015-12-12
Teemu
Murtola
C
rea
t
e separa
t
e module
for traj
e
ctory data
commit
|
commitdiff
|
tree
2015-12-12
B
e
rk Hess
Removed unu
s
ed md
r
un o
p
t
i
on -dn
commit
|
commitdiff
|
tree
2015-12-12
Mark
A
braham
Broke up co
p
y
right
.
*
commit
|
commitdiff
|
tree
2015-12-12
Mark Abraham
Require Nose-Hoover
wit
h
MTTK
commit
|
commitdiff
|
tree
2015-12-12
C
hristoph
Jungh
a
ns
Ad
R
esS
:
l
ost performance tweak
commit
|
commitdiff
|
tree
2015-12-11
M
a
rk Abraham
Stop global communication depend
i
ng on
integrator
commit
|
commitdiff
|
tree
2015-12-11
Tee
m
u Mu
r
to
l
a
Merge "Me
r
ge
bra
n
ch 'origin/release-5-
1
'"
commit
|
commitdiff
|
tree
2015-12-09
R
o
b
er
t
McGibbon
I
m
plement
p
ar
s
e_digi
t
s_fro
m
_csv
_
string
commit
|
commitdiff
|
tree
2015-12-09
Mark Abr
a
ham
Update use of
preproc
e
ssor in managing GPU support
commit
|
commitdiff
|
tree
2015-12-08
Rola
n
d Sch
u
lz
Remove
old MSVC r
e
ferenc
e
s
commit
|
commitdiff
|
tree
2015-12-07
Berk Hes
s
M
o
ved pull par
a
ms t
o
mdty
p
es/pull
-
param
s
.
h
commit
|
commitdiff
|
tree
2015-12-02
Teemu Murtola
Split filenm
.
*
commit
|
commitdiff
|
tree
2015-12-02
B
e
rk Hes
s
Refactor
e
d
set_p
b
c_dd
commit
|
commitdiff
|
tree
2015-12-01
Erik L
i
ndahl
F
i
xed null-derefer
e
ncing
b
ug
i
n vsites
commit
|
commitdiff
|
tree
2015-11-30
Magnus Lundborg
Fixed typos
i
n outp
u
t
.
commit
|
commitdiff
|
tree
2015-11-30
Erik Lindahl
C++ classes
for cpuid and har
d
wa
r
e
t
o
pology
commit
|
commitdiff
|
tree
2015-11-30
Teemu Murtola
C
l
ea
n
up some selec
t
ion c
o
d
e
commit
|
commitdiff
|
tree
2015-11-23
Teemu Murtola
Move pr
e
cision detecti
o
n symbols to baseversi
o
n
.
*
commit
|
commitdiff
|
tree
2015-11-22
Mark Abraham
Fix generic gr
o
up-scheme ker
n
el
t
able derefere
n
c
i
ng
commit
|
commitdiff
|
tree
2015-11-21
David van der Spoel
M
e
rged genborn
.
h
f
rom l
e
gac
y
headers/types into m
d
lib
.
.
.
commit
|
commitdiff
|
tree
2015-11-20
Mark Abraham
R
emove ewcWAIT
_
GPU_NB_L_EST
commit
|
commitdiff
|
tree
2015-11-20
Da
v
id va
n
der
Sp
o
el
Moved
legac
y
h
eaders/t
y
pes/energy
.
h to mdtypes
.
commit
|
commitdiff
|
tree
2015-11-19
Mark Abraham
Simplified init and mdrun c
o
de
commit
|
commitdiff
|
tree
2015-11-16
M
a
rk Abrah
a
m
Fix use of #if vs #ifde
f
commit
|
commitdiff
|
tree
2015-11-16
Mar
k
Abraham
Fix
A
lignedAllocator wit
h
MSVC2015 debug mode
commit
|
commitdiff
|
tree
2015-11-16
Erik Lindahl
Remove un
u
sed code detected by PGI compiler
commit
|
commitdiff
|
tree
2015-11-16
Mark Abraham
Re
m
ove "support"
for t
w
in-range with VV integrators
commit
|
commitdiff
|
tree
2015-11-15
Teemu Murtola
Add EnumOption with s
u
pport for proper enum ty
p
es
commit
|
commitdiff
|
tree
2015-11-15
David
v
an der Spoel
Merged legacyhead
e
rs/types/
i
nput
r
ec
.
h
int
o
mdty
p
es
.
.
.
commit
|
commitdiff
|
tree
2015-11-15
Teem
u
Mu
r
t
o
la
Fix reporting of
unuse
d
cycl
e
s
u
ppressions
commit
|
commitdiff
|
tree
2015-11-14
Mark Abraham
F
i
x
wal
l
time
me
a
su
r
ement with bgclan
g
commit
|
commitdiff
|
tree
2015-11-14
Teem
u
Murt
o
la
Move network
.
h to g
m
xlib/
commit
|
commitdiff
|
tree
2015-11-14
T
eemu Murtola
Move
g
m
x_ga2la
.
h
t
o
d
omdec/
commit
|
commitdiff
|
tree
2015-11-13
Dav
i
d van
d
er Spoel
Replac
e
d
a
tom_i
d
by int
.
commit
|
commitdiff
|
tree
2015-11-13
Teemu Murtola
Remove t_commre
c
depende
n
cy from cm
d
l
ineinit
.
cpp
commit
|
commitdiff
|
tree
2015-11-13
T
eemu M
u
rt
o
la
Move non
b
onded
.
h
t
o
gmxlib/nonbonded/
commit
|
commitdiff
|
tree
2015-11-13
T
eemu
M
urt
o
la
Le
t
users build wi
t
ho
u
t compiler
w
a
rnings
commit
|
commitdiff
|
tree
2015-11-13
T
e
e
m
u Murtola
Merg
e
t
y
pes/nsgri
d
.
h into
n
sgrid
.
h
commit
|
commitdiff
|
tree
2015-11-13
Mark Abraham
Updat
e
includesor
t
er
.
py
commit
|
commitdiff
|
tree
2015-11-13
Te
e
mu
M
u
r
tola
Report u
n
used cycle suppressions
commit
|
commitdiff
|
tree
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