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Reorganizing analysis of correlation functions.
2014-10-14
David van der
S
p
oel
Reorganizi
n
g
analysis of correla
t
ion
f
unctions
.
commit
|
commitdiff
|
tree
2014-10-14
T
e
e
m
u Murtola
U
s
e anal
y
sis nbsearch
in insert-molec
u
l
es
commit
|
commitdiff
|
tree
2014-10-12
Ro
l
a
n
d
Schul
z
Fix misidentif
i
cation of d
o
t in
p
a
th
n
ame
commit
|
commitdiff
|
tree
2014-10-11
Teemu
Murtola
Generaliz
e
comm
a
nd-line
u
nit
tes
t
in
g
machiner
y
commit
|
commitdiff
|
tree
2014-10-05
Roland Schulz
Allow run
A
sMain
S
i
n
gl
e
Module to b
e
called more t
h
a
n
.
.
.
commit
|
commitdiff
|
tree
2014-10-03
Ma
r
k
Abraham
Move pair
-
interaction co
d
e
i
nto listed-forces module
commit
|
commitdiff
|
tree
2014-10-03
Teemu Mur
t
ola
More rob
u
st handl
i
n
g
for installed headers
commit
|
commitdiff
|
tree
2014-09-30
Erik Linda
h
l
A
dd Power
8
VSX SIMD support
commit
|
commitdiff
|
tree
2014-09-30
Szilar
d
P
all
Fix incorrect LJ cut
-
off with GPU
+
P
ME tuning
commit
|
commitdiff
|
tree
2014-09-30
Ber
k
Hess
Avoid DLB
with ov
e
rloaded
P
M
E
rank
s
commit
|
commitdiff
|
tree
2014-09-30
B
e
r
k
Hess
Add
e
d GPU local wait to load
balan
c
in
g
commit
|
commitdiff
|
tree
2014-09-30
E
r
ik Lindahl
Avoid using functi
o
n calls in OpenMP direct
i
v
es
commit
|
commitdiff
|
tree
2014-09-29
Be
r
k
Hess
Domain d
e
composition now checks
t
he
r
list buffe
r
commit
|
commitdiff
|
tree
2014-09-29
Roland Sc
h
ulz
C
l
arify GCC+Win+AVX
w
a
r
n
in
g
commit
|
commitdiff
|
tree
2014-09-29
B
e
rk Hess
S
IMD acceleration for RB dihed
r
als
commit
|
commitdiff
|
tree
2014-09-29
Mark Abraham
Merge "Merg
e
re
l
ease-4-6 into release-5
-
0" in
t
o
release-5-0
commit
|
commitdiff
|
tree
2014-09-29
B
erk
He
s
s
Avoid PME tuning decreasin
g
rcou
l
omb
commit
|
commitdiff
|
tree
2014-09-29
Berk He
s
s
Fix cal
c
_grid avoidin
g
P
M
E grid
factor
8
4
commit
|
commitdiff
|
tree
2014-09-26
Rossen Aposto
l
ov
Conve
r
ted swap module
to C++
.
commit
|
commitdiff
|
tree
2014-09-23
Ma
r
k
A
b
r
aham
R
e
named
b
onded module as 'li
s
ted-forces'
commit
|
commitdiff
|
tree
2014-09-23
M
ark
A
braham
Refactor mdrun i
n
tegration tests
commit
|
commitdiff
|
tree
2014-09-23
Ro
l
and Schulz
Fix ICC warnings
commit
|
commitdiff
|
tree
2014-09-23
David van der Spoel
F
ixe
s
p
otential bug
i
n neighborsearching
.
commit
|
commitdiff
|
tree
2014-09-23
Teem
u
Murtola
Generate man pages and
completions by
d
e
fault
i
f p
o
ssi
b
le
commit
|
commitdiff
|
tree
2014-09-22
Teemu Murtola
M
erge "Merge rele
a
se-5-0 into mast
e
r"
commit
|
commitdiff
|
tree
2014-09-20
Te
e
mu
Mur
t
o
la
R
e
move duplication in version inf
o
t
a
rget
c
r
e
at
i
on
commit
|
commitdiff
|
tree
2014-09-20
Eri
k
Lindahl
Adde
d
a bunch of new and old quotes
.
commit
|
commitdiff
|
tree
2014-09-20
Teemu Murtola
Fix patterns for
.
gi
t
a
t
tributes
commit
|
commitdiff
|
tree
2014-09-20
R
o
land Schulz
Minor performance
improments
commit
|
commitdiff
|
tree
2014-09-19
Te
e
mu M
u
rtola
P
r
o
p
er depen
d
e
nci
e
s f
o
r Doxygen build rules
commit
|
commitdiff
|
tree
2014-09-19
Teemu M
u
rtola
Fix histogram re
s
ampling output bin pos
i
tions
commit
|
commitdiff
|
tree
2014-09-19
Teemu
Murtola
Emb
e
d module depen
d
ency graph in Doxy
g
en d
o
cs
commit
|
commitdiff
|
tree
2014-09-19
Teemu Murtola
More
p
r
ecise
a
n
a
lysisd
a
ta histogram acc
u
m
u
l
ati
o
n
commit
|
commitdiff
|
tree
2014-09-19
T
e
e
mu Mur
t
ola
M
is
c
.
Do
x
ygen
b
uild syst
e
m
i
mprovem
e
n
t
s
commit
|
commitdiff
|
tree
2014-09-18
Roland Schulz
Fix doub
l
e linkage for t
e
sts
commit
|
commitdiff
|
tree
2014-09-17
Roland Schulz
Add
missing quo
t
es
commit
|
commitdiff
|
tree
2014-09-17
Roland Schulz
Fix share
d
libs
for Mingw
commit
|
commitdiff
|
tree
2014-09-16
R
o
land Schu
l
z
Fix
wa
r
ni
n
gs for
I
CC
1
5
commit
|
commitdiff
|
tree
2014-09-13
Teemu Mur
t
o
l
a
D
e
clare __STDC_*_MA
C
ROS in gmxpre
.
h
commit
|
commitdiff
|
tree
2014-09-12
Mark
A
braham
Mino
r
cha
n
ges to
m
drun -h
descri
p
tions
commit
|
commitdiff
|
tree
2014-09-11
Roland Schulz
Fi
x
sort
i
ng and doxygen
commit
|
commitdiff
|
tree
2014-09-11
T
e
emu Murtola
I
mpro
v
e un
c
ru
s
tif
y
.
sh
r
e
turn co
d
e
handling
commit
|
commitdiff
|
tree
2014-09-11
Teemu Murtola
In
c
lude directive sorter
commit
|
commitdiff
|
tree
2014-09-11
Teemu Murtola
Add gmx
_
g
etpid()
commit
|
commitdiff
|
tree
2014-09-11
Er
i
k
Lindahl
E
n
a
b
le static anon namespace workaround on pat
h
sca
l
e
commit
|
commitdiff
|
tree
2014-09-10
E
rik Li
n
dahl
Impro
v
e
performan
c
e of MIC ex
p
one
n
tial
commit
|
commitdiff
|
tree
2014-09-10
D
a
vid
van der Spoel
Remove
.
tpa,
.
tpb,
.
tpx,
.
trj f
i
les
.
Par
t
of #1500
.
commit
|
commitdiff
|
tree
2014-09-10
Justin Lemkul
Adde
d
flat-
b
ottom cylindrical rest
r
aints in x and y
.
commit
|
commitdiff
|
tree
2014-09-09
Ro
s
sen Apo
s
tolov
Conv
e
rted g
r
oupcoord to
C++
.
commit
|
commitdiff
|
tree
2014-09-09
Rossen
A
p
o
stolo
v
C
onverted fft
files to C++
.
commit
|
commitdiff
|
tree
2014-09-08
T
e
emu Murtola
Supp
o
rt custom defau
l
t e
x
tensi
o
n
f
or FileNameOption
commit
|
commitdiff
|
tree
2014-09-08
T
e
e
m
u Mur
t
ola
R
e
move unnecessary
exten
s
ion
s
in t_filenm
de
f
aults
commit
|
commitdiff
|
tree
2014-09-07
T
e
emu Murtola
More consistent defau
l
t handlin
g
for StringOpti
o
n
commit
|
commitdiff
|
tree
2014-09-07
T
e
emu Murtol
a
Update
te
m
pl
a
te/REA
D
ME
commit
|
commitdiff
|
tree
2014-09-07
R
oland Schulz
Remov
e
some include order depe
n
dencies
commit
|
commitdiff
|
tree
2014-09-07
Roland
S
c
h
ulz
Fi
x
b
u
ild for
ext
e
rnal boost 1
.
56
.
0
commit
|
commitdiff
|
tree
2014-09-07
Rolan
d
Schulz
Simplify AVX inte
g
er load/s
t
or
e
commit
|
commitdiff
|
tree
2014-09-05
T
eemu Mur
t
o
la
Ano
t
her batch of added confi
g
.
h
commit
|
commitdiff
|
tree
2014-09-05
T
eemu Mu
r
tola
Make do
c
-check fa
i
l
the bu
i
ld on warning
s
commit
|
commitdiff
|
tree
2014-09-05
Teemu Murtola
Merge "
M
erge r
e
lease-5-0 into master"
commit
|
commitdiff
|
tree
2014-09-04
Roland Schulz
A
d
d
M
i
ng
w
war
n
ings
commit
|
commitdiff
|
tree
2014-09-04
R
o
land Schul
z
Slight simplifcation
of 2
x
nn
commit
|
commitdiff
|
tree
2014-09-04
Teemu
M
u
rtola
Make
do
c
-check silent for in-source build
commit
|
commitdiff
|
tree
2014-09-04
Teemu Murtola
Merge "Merge rel
e
a
s
e-5-
0
i
nto master"
commit
|
commitdiff
|
tree
2014-09-04
E
rik Lind
a
hl
K-com
p
uter specific modifications
commit
|
commitdiff
|
tree
2014-09-04
Chris
t
o
p
h
Junghans
cmake: miss
i
ng
quot
e
commit
|
commitdiff
|
tree
2014-09-03
Er
i
k Lindah
l
Fi
x
e
d
sc_power==48 crash in
s
i
ngle precisi
o
n
commit
|
commitdiff
|
tree
2014-09-03
Mark Ab
r
aham
Fix mis-use of fabs in LAPAC
K
commit
|
commitdiff
|
tree
2014-09-03
M
ark Abrah
a
m
More
h
acking
t
o
get the template to de
t
ect and build
commit
|
commitdiff
|
tree
2014-09-03
Rol
a
nd
S
ch
u
lz
Fix that TNG
tests
w
ere n
o
t run
commit
|
commitdiff
|
tree
2014-09-03
E
r
ik Lindahl
F
ixed
p
reprocessor error f
o
r AVX
_
128_FMA sim
d
commit
|
commitdiff
|
tree
2014-09-02
Eri
k
L
i
ndahl
F
ix formatting of fatal errors in g_bar
commit
|
commitdiff
|
tree
2014-09-02
Roland Schul
z
Fix PRINT_AL
L
O
C
_KB output
commit
|
commitdiff
|
tree
2014-09-02
Mag
n
u
s
Lundbor
g
TNG F
i
x for
G
M
X_D
O
UBLE builds
a
nd where Z
L
IB is not
.
.
.
commit
|
commitdiff
|
tree
2014-09-02
Magnus Lund
b
org
Fix dat
a
b
loc
k
lengt
h
when uncompressing TNG
d
ata
.
commit
|
commitdiff
|
tree
2014-09-01
M
agnus Lundborg
TNG: Handle
l
ar
g
e files on 32 bit s
y
stems
.
commit
|
commitdiff
|
tree
2014-09-01
Justin Lemkul
Updated x-
a
xis lab
e
l for g_w
h
a
m
.
commit
|
commitdiff
|
tree
2014-09-01
Ma
g
n
u
s
Lundbo
r
g
When writing TNG
include file closing in wallcycle
.
commit
|
commitdiff
|
tree
2014-09-01
Mark Abraham
Fix and document issues w
i
t
h
template
.
cpp
commit
|
commitdiff
|
tree
2014-09-01
Mark Abraha
m
Merge "Merge branch rele
a
s
e
-4-6 into re
l
e
ase
-
5-0" in
t
o
.
.
.
commit
|
commitdiff
|
tree
2014-09-01
M
a
rk Abraham
Fi
x
e
s
a
nd updates to BlueGe
n
e/Q
s
u
p
port
commit
|
commitdiff
|
tree
2014-09-01
Mark Abraham
Merge "M
e
rge branch releas
e
-4-6 into release-5-0" into
.
.
.
commit
|
commitdiff
|
tree
2014-08-31
Erik Lindahl
Add
e
d neg
a
tiv
e
zero preprocessor constants
commit
|
commitdiff
|
tree
2014-08-28
Berk Hess
Fixe
d
tw
o
PME issues w
i
th MP
I
+O
p
enMP
commit
|
commitdiff
|
tree
2014-08-24
Berk Hess
Initialize unuse
d
v
e
locity co
n
straint com
p
onents
commit
|
commitdiff
|
tree
2014-08-24
Teemu Murt
o
la
I
mprove analysis nbsea
r
c
h
g
r
id ma
p
ping
commit
|
commitdiff
|
tree
2014-08-23
Mark Abr
a
ham
Unif
y
do
c
umentation f
o
r
w
e
b
page b
u
ild
commit
|
commitdiff
|
tree
2014-08-22
Mark
Abr
a
ham
Fix zlib u
s
age with
TNG
commit
|
commitdiff
|
tree
2014-08-21
Magnus Lundborg
Fixed TNG memory alignment
p
rob
l
em and r
e
set pointers
.
commit
|
commitdiff
|
tree
2014-08-21
Mark Abr
a
ha
m
Fix mis
-
use of
fa
b
s in LAPACK
commit
|
commitdiff
|
tree
2014-08-20
Erik Li
n
dahl
Add _GNU_SOU
R
CE=1 to find
c
lo
n
e
()
with PGI
commit
|
commitdiff
|
tree
2014-08-20
Roland Schulz
Change e
r
ror to
w
arning for
m
issing O
M
P_
N
UM
_
THR
E
ADS
commit
|
commitdiff
|
tree
2014-08-20
Erik Lindahl
Fi
x
matrix po
i
n
ter der
e
ference bug in
u
pdate
.
c
commit
|
commitdiff
|
tree
2014-08-20
Erik Li
n
d
a
hl
Enable SIMD regi
s
ter
c
alling
c
onvention
w
ith gmx_simdcall
commit
|
commitdiff
|
tree
2014-08-20
Erik L
i
ndahl
Add
cycle
counters fo
r
64-bit ARM
commit
|
commitdiff
|
tree
2014-08-20
Erik Lind
a
hl
Shor
t
en
p
l
u
gi
n
c
onfiguration mes
s
age
commit
|
commitdiff
|
tree
2014-08-17
R
oland S
c
hulz
R
emove check that auto-generated files
e
xist
commit
|
commitdiff
|
tree
2014-08-17
Erik
Lindahl
F
i
x Portland
compile
r
warnings
commit
|
commitdiff
|
tree
2014-08-17
Berk Hess
Halve
d
the cost of the pull commun
i
cation
commit
|
commitdiff
|
tree
2014-08-17
Roland S
c
hulz
D
on
'
t build tests un
t
il they are r
u
n
commit
|
commitdiff
|
tree
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