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Fix ref error in constraint pull code
2014-06-19
Roland Schulz
Fix
r
ef error in constraint pul
l
code
commit
|
commitdiff
|
tree
2014-06-17
Roland Schulz
Fix that ski
p
pi
n
g fails if target
i
s 2nd frame
commit
|
commitdiff
|
tree
2014-05-22
Roland Schulz
Fix memory issue in solvate
commit
|
commitdiff
|
tree
2014-04-22
Roland Schulz
Fix memory error
in
asc fo
r
mat
IO
commit
|
commitdiff
|
tree
2014-02-20
Roland Schulz
Fix al
i
gned store to unaligne
d
mem
o
r
y
commit
|
commitdiff
|
tree
2013-11-12
Roland
S
chulz
Add
e
d rot
a
tion to
t
he tests run by c
t
e
st
commit
|
commitdiff
|
tree
2013-10-26
R
o
land Schul
z
Fix NBNxN SIMD referenc
e
ker
n
els
commit
|
commitdiff
|
tree
2013-10-18
Ro
l
and Schul
z
Fix tMPI_
A
tomic_memory_barrier for MIC
commit
|
commitdiff
|
tree
2013-10-17
R
oland Sc
h
ulz
F
ix SIMD C
reference
n
bnxn kernels
commit
|
commitdiff
|
tree
2013-03-26
Rol
a
nd Schulz
Merge release-4
-
5-patches in
t
o release-4-6
commit
|
commitdiff
|
tree
2013-03-06
R
o
l
an
d
S
c
hulz
Merge "
f
ixed
PME time p
r
int with -ntomp_pme != -
n
tomp
.
.
.
commit
|
commitdiff
|
tree
2013-03-05
Roland Schulz
Fixes linka
g
e w
i
th FFTW +
MKL
f
or BL
A
S
/LAP
A
C
K
commit
|
commitdiff
|
tree
2013-02-18
Roland Schulz
Issue errors/warnings for
ICC befo
r
e 12
.
0
.
0
commit
|
commitdiff
|
tree
2013-02-13
Rolan
d
S
c
hulz
Merg
e
"Fixed the MPI recogn
i
tion str
i
ng
i
n g_tune_pm
e
.
.
.
commit
|
commitdiff
|
tree
2013-02-13
Rol
a
nd Schulz
Merge "improve setup of multiple tf tables" into release-4-6
commit
|
commitdiff
|
tree
2013-02-13
Roland Sch
u
lz
M
e
rge "Update
d
Fi
n
dGSL
.
cmake to
v
ers
i
on w
r
itten by
.
.
.
commit
|
commitdiff
|
tree
2013-02-09
Roland Schulz
Merge "Typo fix" i
n
to relea
s
e
-4-6
commit
|
commitdiff
|
tree
2013-02-08
Roland Schulz
Fix C
U
DA_HOST_
C
OMPILER flag name
commit
|
commitdiff
|
tree
2013-01-22
Ro
l
a
nd
S
c
hulz
Illegal a
c
cele
r
ati
o
n defaulted to
Q
PX
commit
|
commitdiff
|
tree
2013-01-22
Roland Sc
h
ulz
Fix TOUPPER usage
commit
|
commitdiff
|
tree
2013-01-22
R
o
land
S
c
h
ul
z
Updated
h
tml m
a
n
ual to 4
.
6
commit
|
commitdiff
|
tree
2013-01-19
Roland Schulz
F
ix AVX
d
ouble c
o
mpile error
commit
|
commitdiff
|
tree
2013-01-19
Rolan
d
Schulz
Add
f
f
tpac
k
to EXTRA_DIST
commit
|
commitdiff
|
tree
2013-01-19
Roland Schulz
Rele
a
se 4
.
5
.
6
commit
|
commitdiff
|
tree
2013-01-18
Roland Schulz
M
er
g
e release-4-
5
-pa
t
ches into rel
e
ase-4-6
commit
|
commitdiff
|
tree
2013-01-18
Roland
S
c
hulz
Fix typ
o
commit
|
commitdiff
|
tree
2013-01-18
Roland
S
chulz
Code b
e
autificati
o
n
w
i
th uncrustif
y
commit
|
commitdiff
|
tree
2013-01-18
Roland Schulz
A
d
d c
o
lon af
t
er m
a
cr
o
to
hel
p
uncrusti
f
y
commit
|
commitdiff
|
tree
2013-01-18
R
oland S
c
hu
l
z
F
i
x reading of g96 title
commit
|
commitdiff
|
tree
2013-01-17
Rolan
d
S
chulz
Merge
"
M
erge b
r
anch '
r
eleas
e
-4-5-
p
atches' in
t
o release
.
.
.
commit
|
commitdiff
|
tree
2013-01-17
Rol
a
nd Sch
u
lz
Remove
u
nnecessa
r
y ICC f
l
a
g
s affectin
g
pe
r
forma
n
c
e
commit
|
commitdiff
|
tree
2013-01-17
Roland S
c
hulz
Mer
g
e "clarify
w
ordin
g
of
G
PU
driv
e
r-r
e
l
ated no
t
e
s
.
.
.
commit
|
commitdiff
|
tree
2013-01-17
Ro
l
and
S
chu
l
z
Merge "Added ch
e
ck for valid wa
l
l
_
atom
t
ype
i
n
.
mdp
.
.
.
commit
|
commitdiff
|
tree
2013-01-17
Roland Schulz
Run r
e
gressiontest
s
f
r
om build
commit
|
commitdiff
|
tree
2013-01-17
Roland S
c
hulz
F
ix
c
onfu
s
ing gm
x
_he
a
der_
c
o
n
fig
.
h include
commit
|
commitdiff
|
tree
2013-01-16
Rolan
d
Sch
u
lz
Do
n
't c
a
c
h
e $
{
F
FTW}
_
HAVE_(S
I
MD|AVX)
commit
|
commitdiff
|
tree
2013-01-15
Roland Schulz
Fix missing r
e
placement/typo
commit
|
commitdiff
|
tree
2013-01-13
Rola
n
d
S
ch
u
lz
Mer
g
e "Fixes for md-vv and r
e
run" i
n
t
o release-4-6
commit
|
commitdiff
|
tree
2013-01-13
Rola
n
d Sc
h
u
l
z
Merge "fi
x
ed rese
t
ting state
s
with parallel Verlet
.
.
.
commit
|
commitdiff
|
tree
2013-01-13
R
olan
d
Schul
z
Pr
o
per fix
f
o
r copyrite cuda dep
e
ndence
commit
|
commitdiff
|
tree
2013-01-13
Ro
l
a
n
d Sc
h
u
l
z
M
e
rg
e
"prepared the nbnxn
c
ode
f
or non
-
x86 SIMD"
i
n
to
.
.
.
commit
|
commitdiff
|
tree
2013-01-11
Roland Schulz
Merge "time
t
he GPU force
c
learing a
s
ync la
u
nch overhead
.
.
.
commit
|
commitdiff
|
tree
2013-01-11
Rolan
d
S
chulz
Merge release-4-5-patches
into
rel
e
ase-4-6
commit
|
commitdiff
|
tree
2013-01-11
Roland Schu
l
z
Added mis
s
ing export
commit
|
commitdiff
|
tree
2013-01-11
Roland
S
c
h
ulz
M
erge "Handl
e
c
o
m
piler flags
m
ore flexibly"
i
n
to rel
e
a
se-4-6
commit
|
commitdiff
|
tree
2013-01-10
Roland S
c
hu
l
z
Remove incorrec
t
assert
a
d
ded by
05f9a740
commit
|
commitdiff
|
tree
2013-01-10
Roland Schulz
Handle
c
o
m
p
iler flags
m
ore flexibl
y
commit
|
commitdiff
|
tree
2013-01-10
Roland Schulz
Merge "
M
ove Windows shared/static options to l
a
ter
.
.
.
commit
|
commitdiff
|
tree
2013-01-10
Roland Schulz
Merge "Remove workaround
"
into release-4-6
commit
|
commitdiff
|
tree
2013-01-10
Roland Schulz
M
o
v
e Windows sha
r
e
d
/static
options to later point
commit
|
commitdiff
|
tree
2013-01-10
Roland Sch
u
lz
Remov
e
w
o
rk
a
r
o
un
d
commit
|
commitdiff
|
tree
2013-01-09
Roland Schulz
Merge
"Added work-aro
u
nd for gcc
b
ug in
A
VX intrinsincs
.
.
.
commit
|
commitdiff
|
tree
2013-01-09
Roland Schulz
Merge
"Add c
h
eck to remove
z
e
ro
Charmm dihedrals" into
.
.
.
commit
|
commitdiff
|
tree
2013-01-09
Roland Schulz
Me
r
ge "[tools] g_
s
ans
-
ad
d
tr
a
j
ectory aver
e
ging" i
n
t
o
.
.
.
commit
|
commitdiff
|
tree
2013-01-08
Rol
a
nd S
c
hulz
Me
r
ge "R
e
duce use of monoli
t
h
ic s
e
t
s
of compiler flags
.
.
.
commit
|
commitdiff
|
tree
2013-01-07
R
o
land
Sch
u
lz
M
erge "fixed nbnxn AVX-256 Ewald table
p
o
i
nter alignment
.
.
.
commit
|
commitdiff
|
tree
2013-01-07
R
olan
d
S
chulz
Merge "cmake: remove
d
ouble-negative quotes logic"
.
.
.
commit
|
commitdiff
|
tree
2013-01-07
Ro
l
and
S
chulz
Merge "P
r
in
t
out atom numbers
in g_rmsf" into rele
a
se
.
.
.
commit
|
commitdiff
|
tree
2013-01-07
Roland Sc
h
ulz
Fix CUDA be
i
ng
q
u
i
e
t
a
nd m
a
rk all CUDA_*
a
s
a
dvanc
e
d
commit
|
commitdiff
|
tree
2013-01-07
Rol
a
nd
S
chulz
M
erge "Ignore bo
o
l
ca
s
t warning f
o
r
M
SVC and
C
++" into
.
.
.
commit
|
commitdiff
|
tree
2013-01-07
R
o
l
a
nd
S
c
hulz
Merge "im
p
roved reporting
o
f failed a
f
finity s
e
tting
.
.
.
commit
|
commitdiff
|
tree
2013-01-07
R
o
land Schulz
Merge "Fixed
f
o
r
m
a
t er
r
or in online
man
u
al
.
" into rele
a
se-4-6
commit
|
commitdiff
|
tree
2013-01-07
Roland Sc
h
ulz
Merge
"Fi
x
e
d
a
bug that wi
t
h multiple
exchanges
"
into
.
.
.
commit
|
commitdiff
|
tree
2013-01-07
Roland Schulz
Merg
e
"Esse
n
tial
d
y
n
a
m
i
cs:
fixed restarts
w
hen E
D
group
.
.
.
commit
|
commitdiff
|
tree
2013-01-07
Roland Schulz
M
e
rge "
m
inor sp
e
ed-
u
p and
code clean-up in
n
bnxn ke
r
n
e
ls
.
.
.
commit
|
commitdiff
|
tree
2013-01-03
Roland
S
chulz
Merge "Fixed
GMXRC so we are
n
ot pollutin
g
standard
.
.
.
commit
|
commitdiff
|
tree
2012-12-22
Roland S
c
hulz
Add missing visibility export
s
commit
|
commitdiff
|
tree
2012-12-21
Ro
l
a
nd Sc
h
ul
z
Ignore bool cast warn
i
n
g
f
o
r
MSVC and
C
++
commit
|
commitdiff
|
tree
2012-12-19
Ro
l
and Schul
z
Merge "Fix l
i
cense text printe
d
by programs
.
" into
.
.
.
commit
|
commitdiff
|
tree
2012-12-19
Roland
Schulz
M
erge change
s
Idc652236,
I
f03c
f
569 into release-4-6
commit
|
commitdiff
|
tree
2012-12-19
Roland Schulz
Merge "i
s
sue
e
rror if
G
P
U ID is
pr
o
v
i
ded with GPU acc
.
.
.
commit
|
commitdiff
|
tree
2012-12-09
Roland
S
chulz
Mer
g
e
"
f
ixed GPU
pair-searc
h
wi
t
h GM
X
_CPU_ACCELERAT
I
ON
.
.
.
commit
|
commitdiff
|
tree
2012-12-09
Roland
S
chulz
Merge "Fix build of templa
t
e
and other external code
.
.
.
commit
|
commitdiff
|
tree
2012-12-08
Roland Schulz
Fix compilat
i
on with PG
I
commit
|
commitdiff
|
tree
2012-12-06
Roland S
c
hulz
M
ake SSE
4
.
1 war
n
i
n
g
c
l
earer
commit
|
commitdiff
|
tree
2012-12-05
R
o
land Sch
u
lz
M
erge "fi
x
ed
segv in V
e
r
l
et pair-search
w
i
t
h trilinic
.
.
.
commit
|
commitdiff
|
tree
2012-12-05
Rolan
d
Schulz
Merge "f
i
xed incorrect
virial with virtual sites and
.
.
.
commit
|
commitdiff
|
tree
2012-12-05
Roland Schulz
Remo
v
e TEST_T
M
P
I
_ATOMICS_ONLY
commit
|
commitdiff
|
tree
2012-11-28
R
o
land Sc
h
ulz
Me
r
ge "R
e
move
C
V
S files" in
t
o
r
e
lease-4-6
commit
|
commitdiff
|
tree
2012-11-28
Roland
Schulz
Fix cpack src i
g
no
r
e rule
commit
|
commitdiff
|
tree
2012-11-28
Roland Sch
u
lz
Fi
x
: pthread variables
w
ere overwr
i
tten
by gmxManageGPU
commit
|
commitdiff
|
tree
2012-11-28
R
o
land Schul
z
Fix CP
A
C
K_SO
U
RCE_IGNORE
_
FILE
S
commit
|
commitdiff
|
tree
2012-11-28
Roland Schulz
Pr
i
nt e
r
ror if no th
r
ead support is av
a
ilable
commit
|
commitdiff
|
tree
2012-11-27
R
o
l
a
nd
S
chulz
Fix W
i
n
d
ow-GPU build
commit
|
commitdiff
|
tree
2012-11-27
Roland Schulz
Re
m
ove C
V
S
files
commit
|
commitdiff
|
tree
2012-11-27
R
oland Schulz
Add visibility de
f
ines
commit
|
commitdiff
|
tree
2012-11-26
Roland Schulz
Merge r
e
lease-4-
5
-patches into release-4-6
commit
|
commitdiff
|
tree
2012-11-26
Ro
l
and Schulz
Merg
e
"Clean
u
p some
mathematical
constants" into rel
e
ase-4-6
commit
|
commitdiff
|
tree
2012-11-24
R
o
l
a
nd Schulz
Use st
a
t for gmx_is_file
.
Fi
x
get_libdir wi
t
h
s
ym
l
inks
.
commit
|
commitdiff
|
tree
2012-11-23
Roland S
c
h
u
l
z
Merge "re
m
o
v
e
d
group non-boneded
c
all with v
e
rlet scheme
.
.
.
commit
|
commitdiff
|
tree
2012-11-23
Rol
a
nd Schulz
Merge "improve FindG
R
OMACS
.
cm
a
ke"
i
nto relea
s
e
-
4-6
commit
|
commitdiff
|
tree
2012-11-23
Roland Schulz
Force C++ li
n
king of th
e
gpu_
u
tils
commit
|
commitdiff
|
tree
2012-11-23
Roland Schulz
Merge
c
hanges
I88f0dc
e
f
,I86b2a8c
f
,I70fb7e6d int
o
r
e
lease-4-6
commit
|
commitdiff
|
tree
2012-11-20
Roland Schulz
Fix
CXX/C mismatch of flag/macro
for
gmxCFlags
commit
|
commitdiff
|
tree
2012-11-20
Roland Schulz
Mer
g
e r
e
lease-
4
-5-patches
i
nto release-4-6
commit
|
commitdiff
|
tree
2012-11-20
Ro
l
a
n
d S
c
hulz
Fix C
X
X/C mismatch of flag/macro for gmxCFlags
commit
|
commitdiff
|
tree
2012-11-19
Roland
Schulz
M
e
rge cha
n
ges Ibc555d8
8
,Iaf6f3051
i
n
to release-4-
6
commit
|
commitdiff
|
tree
2012-11-19
R
oland Sch
u
lz
Add CMAKE
_
PRE
F
I
X
_
P
ATH to cmake-gu
i
commit
|
commitdiff
|
tree
2012-11-19
Roland Sc
h
ulz
Merge
"Remov
e
double declarat
i
on
i
n headers" into release-4-6
commit
|
commitdiff
|
tree
2012-11-18
Roland Schulz
F
ix GMX
_
T
EST_C
F
LAG bug with acceleration flag
s
commit
|
commitdiff
|
tree
next