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Fixed recently-introduced couple-lambda warning message
2015-05-06
Mark Abraham
Fixed recently-intr
o
duced couple
-
lam
b
da wa
r
ning messag
e
commit
|
commitdiff
|
tree
2015-05-06
Szil
á
r
d
Páll
Merge "Merg
e
release-4-6 into release-5-0"
into
r
ele
a
se-5-0
commit
|
commitdiff
|
tree
2015-05-06
Mark Abraham
Fix SIMD unit te
s
t
s on BG/Q
commit
|
commitdiff
|
tree
2015-05-05
Teemu
Murt
o
la
Avo
i
d
rou
n
ding errors affecting results in one test
commit
|
commitdiff
|
tree
2015-04-30
Olivier
Fisette
Fix err
o
r
h
a
ndling i
n
gmx_tmpnam
commit
|
commitdiff
|
tree
2015-04-30
Michael Shirts
F
i
x for r
a
rely occur
i
ng replica exchange error
.
commit
|
commitdiff
|
tree
2015-04-01
Berk Hess
Co
r
rect
e
d force-switch
m
a
n
ual
sectio
n
commit
|
commitdiff
|
tree
2015-03-05
Mark Abrah
a
m
Fix Ander
s
en ther
m
o
s
tat
s
commit
|
commitdiff
|
tree
2015-02-14
Erik Marklund
gmx hbond no l
o
nger removes PBC when
n
on
e
is
p
resent
commit
|
commitdiff
|
tree
2015-02-12
Vedran Miletić
Fi
x
removal of symlinks
c
r
eated during i
n
st
a
lla
t
ion
commit
|
commitdiff
|
tree
2015-02-04
B
e
r
k
Hess
Correct CUDA kernel energy f
l
ag
commit
|
commitdiff
|
tree
2015-02-02
Mark Abraham
Fix
u
se of simd
.
h
commit
|
commitdiff
|
tree
2015-01-16
Mark A
b
r
a
ham
Fix BlueGene/Q
b
u
ild with
recent CMake
commit
|
commitdiff
|
tree
2015-01-15
Berk Hess
Fix alloc
a
tion iss
u
e with VV integrator
commit
|
commitdiff
|
tree
2015-01-14
Mark Abraham
Fix and suppress
war
n
ings on
B
lueGen
e
/Q
commit
|
commitdiff
|
tree
2014-12-22
Berk
Hess
Fixed pbc
=
x
y + 2 walls + Verl
e
t scheme
commit
|
commitdiff
|
tree
2014-12-22
Berk
H
ess
Fix bu
g
FE + GPU + 2/3D dom
a
in d
e
co
m
position
commit
|
commitdiff
|
tree
2014-12-15
Ma
r
k
Abraham
Merge
"Merge release-4-6 into release-5-0"
i
nto release-5-0
commit
|
commitdiff
|
tree
2014-12-09
C
arsten
Kutzner
Make tune_pme und
e
rstand the "-nsteps" option
.
Fixes
.
.
.
commit
|
commitdiff
|
tree
2014-12-08
Berk Hess
Fi
x
ed
p
ull coord init wit
h
rate!=0
,
t
_
start!=0
commit
|
commitdiff
|
tree
2014-12-08
Mark
A
braham
Fi
x
group-s
c
h
eme bug
w
i
t
h
changing LJ
p
ar
a
meters in FE
commit
|
commitdiff
|
tree
2014-12-08
Berk Hess
Added
PBC note
t
o c
o
mm-mode=an
g
ular warning
commit
|
commitdiff
|
tree
2014-12-05
B
erk
H
es
s
Clarified
g
r
o
mpp pull error messa
g
es
commit
|
commitdiff
|
tree
2014-12-05
Berk Hess
Avoid race on d
v
dl with Verlet+Op
e
nMP+LI
N
CS+
F
E+VV
commit
|
commitdiff
|
tree
2014-12-01
Berk Hess
Added war
n
in
g
for un
n
ecess
a
r
y
so
f
t
-
c
o
re
commit
|
commitdiff
|
tree
2014-11-29
Christi
a
n Wennberg
Fixed
t
y
p
o in amber99sb
-
ildn force fie
l
d
commit
|
commitdiff
|
tree
2014-11-27
Mark Abra
h
am
R
e
move use of
i
nteraction_
m
a
s
k_indices on BG/Q
commit
|
commitdiff
|
tree
2014-11-26
Ake Sandgr
e
n
F
i
x problem with mix
e
d aff
i
nity ma
s
k on
diffe
r
ent nodes
.
commit
|
commitdiff
|
tree
2014-11-26
Berk Hess
F
i
xed tricli
n
ic 1xN
x
1
domain decomposition
commit
|
commitdiff
|
tree
2014-11-25
Berk Hess
Fixed twin-range + fr
e
ez
e
+ constr
a
int
s
commit
|
commitdiff
|
tree
2014-11-24
Magnu
s
Lund
b
o
r
g
When
wri
t
ing TNG the input must
c
ontain mole
c
u
le data
.
commit
|
commitdiff
|
tree
2014-11-12
Berk He
s
s
Correct
e
d param
e
ter for sorting on sea
r
ch grid
commit
|
commitdiff
|
tree
2014-11-12
Be
r
k Hess
Fix DD bonded interaction
range print
commit
|
commitdiff
|
tree
2014-11-12
C
a
rsten Kutzner
Updated some
.
mdp
f
ile variables to u
s
e
"-" instead
.
.
.
commit
|
commitdiff
|
tree
2014-11-09
Jus
t
in Lem
k
ul
R
e
moved spuriou
s
G
L
Y dihedral in AMBER03
.
commit
|
commitdiff
|
tree
2014-10-29
Teemu Mur
t
ola
I
mprove analysis nbsearch gri
d
mapping
commit
|
commitdiff
|
tree
2014-10-20
B
e
rk Hess
Remove
d
f
_
novirsum
reduction in V
e
rle
t
s
c
heme
commit
|
commitdiff
|
tree
2014-10-20
Carsten
K
ut
z
ner
Fix or
d
er of ED/swap block
s
duri
n
g checkpoint reading
.
commit
|
commitdiff
|
tree
2014-09-30
Szilard Pall
Fix incorrect
LJ cut
-
o
ff w
i
th
G
PU +
PME tuning
commit
|
commitdiff
|
tree
2014-09-30
Berk
H
ess
Avo
i
d DLB with overloaded PME r
a
n
k
s
commit
|
commitdiff
|
tree
2014-09-30
Berk H
e
s
s
Added GPU
local w
a
it
to load ba
l
ancin
g
commit
|
commitdiff
|
tree
2014-09-30
Erik Lindah
l
A
void us
i
ng function calls in
OpenMP
dire
c
tives
commit
|
commitdiff
|
tree
2014-09-29
Berk Hess
Domain decomposition now checks th
e
rlis
t
buff
e
r
commit
|
commitdiff
|
tree
2014-09-29
Ro
l
and Schulz
Clarif
y
GC
C
+Win+AVX
w
a
r
n
ing
commit
|
commitdiff
|
tree
2014-09-29
B
e
rk Hess
SIMD acceleratio
n
for RB d
i
h
e
dr
a
l
s
commit
|
commitdiff
|
tree
2014-09-29
Mark
A
brah
a
m
Me
r
g
e
"
Merge
r
elease-4
-
6 into release-5-0"
int
o
release-5-0
commit
|
commitdiff
|
tree
2014-09-29
B
e
r
k
H
ess
Avoid PME tuning decreasing rcoulomb
commit
|
commitdiff
|
tree
2014-09-29
Ber
k
H
ess
Fix calc_gr
i
d avoi
d
i
n
g PME grid factor 84
commit
|
commitdiff
|
tree
2014-09-23
David van der S
p
o
el
Fixes poten
t
i
a
l
bug in nei
g
hb
o
rsearching
.
commit
|
commitdiff
|
tree
2014-09-18
Roland Schu
l
z
F
i
x doub
l
e linkage
for test
s
commit
|
commitdiff
|
tree
2014-09-17
Roland Schulz
Add missing quotes
commit
|
commitdiff
|
tree
2014-09-17
Roland Sc
h
u
l
z
Fix shared l
i
bs for
Mingw
commit
|
commitdiff
|
tree
2014-09-16
Roland Schulz
Fix warnings for ICC 15
commit
|
commitdiff
|
tree
2014-09-11
Erik Lind
a
hl
Enable
s
t
a
tic anon namespace workaround on pat
h
scale
commit
|
commitdiff
|
tree
2014-09-04
Ro
l
and
S
chulz
Add Mingw warnings
commit
|
commitdiff
|
tree
2014-09-04
Erik
Linda
h
l
K-co
m
p
u
t
er specific
m
odification
s
commit
|
commitdiff
|
tree
2014-09-04
Christoph Junghans
cmake: miss
i
ng q
u
o
t
e
commit
|
commitdiff
|
tree
2014-09-03
Erik Lindahl
Fixed sc_power=
=
4
8
c
rash in
singl
e
precision
commit
|
commitdiff
|
tree
2014-09-03
Mark Abraham
F
i
x mis-u
s
e of
fabs in LA
P
ACK
commit
|
commitdiff
|
tree
2014-09-03
Mark Abraham
More hacking t
o
g
et the template to
de
t
ect
and b
u
ild
commit
|
commitdiff
|
tree
2014-09-03
Ro
l
a
n
d Sc
h
ulz
F
i
x
that TNG te
s
ts
w
e
re not run
commit
|
commitdiff
|
tree
2014-09-03
Erik Lindahl
Fixed preprocessor error for AVX_128_FMA simd
commit
|
commitdiff
|
tree
2014-09-02
Erik Linda
h
l
Fix f
o
rmatting of fata
l
errors in g_bar
commit
|
commitdiff
|
tree
2014-09-02
Roland Schulz
Fix
PRINT
_
ALLOC_
K
B output
commit
|
commitdiff
|
tree
2014-09-02
Magnus Lundborg
TNG Fix for GMX_DOUBLE bui
l
d
s
and where ZLIB is not
.
.
.
commit
|
commitdiff
|
tree
2014-09-02
Ma
g
nus Lundborg
Fix
data block length whe
n
uncompre
s
s
i
ng TNG
d
ata
.
commit
|
commitdiff
|
tree
2014-09-01
Ma
g
nus Lun
d
borg
TNG: Handle large files on
3
2 bit systems
.
commit
|
commitdiff
|
tree
2014-09-01
Justin Lemkul
Upd
a
ted x-axis label
for g_wha
m
.
commit
|
commitdiff
|
tree
2014-09-01
Magnus Lundborg
W
hen writing TNG includ
e
f
i
l
e closing in wallc
y
c
l
e
.
commit
|
commitdiff
|
tree
2014-09-01
Mark
A
braham
Fix and document issue
s
wi
t
h te
m
plate
.
c
p
p
commit
|
commitdiff
|
tree
2014-09-01
M
a
rk Abraham
M
e
r
g
e
"Merge branch release-
4
-6
into release-5-0
"
into
.
.
.
commit
|
commitdiff
|
tree
2014-09-01
Mark Abraham
Fixe
s
and u
p
d
ates to BlueGene/Q support
commit
|
commitdiff
|
tree
2014-09-01
Mark Abraham
Me
r
ge "Merge bra
n
ch relea
s
e
-
4-6
i
nto release-5-
0
" into
.
.
.
commit
|
commitdiff
|
tree
2014-08-31
Erik
Li
n
dah
l
Added negative zero preprocessor constan
t
s
commit
|
commitdiff
|
tree
2014-08-28
Berk He
s
s
Fixed two PME issues with MPI+O
p
en
M
P
commit
|
commitdiff
|
tree
2014-08-24
Berk Hess
In
i
tialize unu
s
ed ve
l
oc
i
ty
cons
t
raint components
commit
|
commitdiff
|
tree
2014-08-23
M
a
rk Abraham
Unify documentation fo
r
webpage build
commit
|
commitdiff
|
tree
2014-08-22
Ma
r
k Ab
r
a
ham
F
i
x zl
i
b usage with T
N
G
commit
|
commitdiff
|
tree
2014-08-21
Magnus
Lundborg
Fixed TNG memory
alignme
n
t problem a
n
d
reset pointers
.
commit
|
commitdiff
|
tree
2014-08-20
Eri
k
L
i
ndahl
Ad
d
_GNU_SOURCE=1
to f
i
nd clone
(
)
with PGI
commit
|
commitdiff
|
tree
2014-08-20
Rol
a
n
d Schulz
Change e
r
ror
t
o
wa
r
n
ing for miss
i
ng OMP_NUM_THREADS
commit
|
commitdiff
|
tree
2014-08-20
E
r
ik Lindah
l
Fix matrix pointe
r
d
e
r
eference bug in
u
pd
a
t
e
.
c
commit
|
commitdiff
|
tree
2014-08-20
Erik Lindahl
Enable S
I
MD regi
s
ter callin
g
co
n
vention with gmx_simdcall
commit
|
commitdiff
|
tree
2014-08-20
Erik
L
i
nda
h
l
Add cyc
l
e
coun
t
ers for 64-bit ARM
commit
|
commitdiff
|
tree
2014-08-20
E
rik Lindahl
Sh
o
rt
e
n plugin config
u
rati
o
n message
commit
|
commitdiff
|
tree
2014-08-17
E
r
ik Lind
a
hl
Fix Portla
n
d compiler
warn
i
ngs
commit
|
commitdiff
|
tree
2014-08-17
Ber
k
H
ess
Hal
v
e
d
t
h
e cost of the pu
l
l
communication
commit
|
commitdiff
|
tree
2014-08-17
Roland
Sch
u
lz
D
on't buil
d
te
s
ts
u
nt
i
l they
are run
commit
|
commitdiff
|
tree
2014-08-16
Mark Abraham
Fix gm
x
tune_pme with LJ-
P
ME
commit
|
commitdiff
|
tree
2014-08-16
Ma
r
k Abraham
Fix wa
l
l
c
ycle counti
n
g
with md-vv, sd and sd2
commit
|
commitdiff
|
tree
2014-08-16
Teemu Mu
r
tola
D
i
sab
l
e
analysisdata generic te
s
t
s if not compil
a
ble
commit
|
commitdiff
|
tree
2014-08-14
Berk Hess
Cor
r
ected SIMD math ov
e
rflow docum
e
n
tation
commit
|
commitdiff
|
tree
2014-08-11
Ste
f
a
n
Fleischmann
Avoid stac
k
overf
l
ow on Windows with CMake > 2
.
8
.
10
.
2
commit
|
commitdiff
|
tree
2014-08-10
Erik Li
n
d
a
hl
I
m
prove
Groma
c
s p
o
rt
a
bi
l
it
y
commit
|
commitdiff
|
tree
2014-08-10
Erik
Linda
h
l
Repla
c
e __LP64__ w
i
th
check
f
or poin
t
er size
commit
|
commitdiff
|
tree
2014-08-10
B
e
rk
H
ess
Adde
d
check
s
for T
P
I + Verlet schem
e
commit
|
commitdiff
|
tree
2014-08-10
R
olan
d
Schulz
Check M
D
5
sum for regressiontest
commit
|
commitdiff
|
tree
2014-08-07
Eri
k
Lindahl
Fix portability issu
e
wi
t
h ArrayRef initial
i
ze
r
ove
r
loadin
g
commit
|
commitdiff
|
tree
2014-08-07
Erik Lindah
l
Changed na
m
es of test
f
i
l
es to av
o
id
Fu
j
itsu compiler bug
commit
|
commitdiff
|
tree
2014-08-05
Berk Hess
F
i
x ha
n
g wi
t
h LJ-PME and empty
d
omains
commit
|
commitdiff
|
tree
next