repo.or.cz
/
gromacs.git
/
search
commit
grep
author
committer
pickaxe
?
search:
re
summary
|
log
|
graphiclog1
|
graphiclog2
|
commit
|
commitdiff
|
tree
|
refs
|
edit
|
fork
first
·
prev
·
next
Merge "Merge branch release-4-6 into release-5-0" into release-5-0
2014-05-09
Roland Schulz
M
e
rge "Merge branch release
-
4-6 into release-5-0" into
.
.
.
commit
|
commitdiff
|
tree
2014-02-26
R
oland
S
chulz
ICC aliasing
optimi
z
ation flags
commit
|
commitdiff
|
tree
2014-02-26
R
o
land Schulz
Use reduc
e
in pme
commit
|
commitdiff
|
tree
2014-02-21
Roland Schulz
Fix load
_
lj_pair_pa
r
ams2
f
or MI
C
commit
|
commitdiff
|
tree
2013-12-08
R
o
land Schulz
Avoid
build error if CFL
A
GS
c
ontai
n
quot
e
s
commit
|
commitdiff
|
tree
2013-12-02
R
o
land Schulz
M
e
rge
"
Merge branch 'releas
e
-4-6'"
commit
|
commitdiff
|
tree
2013-12-02
Roland Schulz
R
eplace SUM_SIMD
w
ith gmx_
s
um_simd
commit
|
commitdiff
|
tree
2013-10-30
Ro
l
and
S
chulz
Fix build
with GMX_CY
C
LE_SU
B
COUNT
E
RS
commit
|
commitdiff
|
tree
2013-10-26
Rola
n
d Schulz
F
i
x NBNxN SIMD
r
e
f
erence kernels
commit
|
commitdiff
|
tree
2013-10-18
Roland Sch
u
lz
Fix tMPI_Atomic
_
memory_barrier for MIC
commit
|
commitdiff
|
tree
2013-07-24
Roland Sc
h
ulz
M
erge "
M
erge branch release-4-6 into
m
a
s
ter"
commit
|
commitdiff
|
tree
2013-03-06
Roland S
c
hu
l
z
M
erge "fixe
d
PME
t
ime
p
rint with -nto
m
p_pme != -n
t
omp
.
.
.
commit
|
commitdiff
|
tree
2013-02-13
R
o
land
S
c
hulz
Merge "Fix
e
d t
h
e
MPI rec
o
g
nit
i
on
stri
n
g in g
_
tune_pme
.
.
.
commit
|
commitdiff
|
tree
2013-02-13
R
o
l
and Schulz
Merge
"
i
mp
r
ove setu
p
of multiple tf tabl
e
s"
into relea
s
e-4-6
commit
|
commitdiff
|
tree
2013-02-13
Ro
l
a
n
d Sch
u
lz
Merge
"
Updated
F
i
n
dGSL
.
cma
k
e to versi
o
n written
b
y
.
.
.
commit
|
commitdiff
|
tree
2013-02-09
Roland
S
c
hulz
Me
r
ge
"
T
ypo fix" into r
e
lease-4
-
6
commit
|
commitdiff
|
tree
2013-01-17
Ro
l
and S
c
h
u
l
z
Merge
"Mer
g
e
b
r
anch 'rel
e
a
se-4-5-p
a
t
c
hes' into rel
e
ase
.
.
.
commit
|
commitdiff
|
tree
2013-01-17
Rol
a
nd Schulz
Merge
"
clarify wording of
GPU d
r
iver-related
n
otes
.
.
.
commit
|
commitdiff
|
tree
2013-01-17
Roland Schulz
M
e
rge "
A
dded c
h
eck
for valid wall_atomtype in
.
md
p
.
.
.
commit
|
commitdiff
|
tree
2013-01-13
Roland Schu
l
z
Merge "
F
ixes for md-vv and rerun" into release-4-6
commit
|
commitdiff
|
tree
2013-01-13
Roland Schulz
Merge "fixed reset
t
ing states with para
l
le
l
V
erle
t
.
.
.
commit
|
commitdiff
|
tree
2013-01-13
Roland Schulz
Merge "p
r
epared the n
b
nxn code
for
n
on-
x
86
S
IMD"
i
nto
.
.
.
commit
|
commitdiff
|
tree
2013-01-11
Rol
a
nd
S
chulz
Merge "time the
G
PU
f
orce clearing async laun
c
h overhead
.
.
.
commit
|
commitdiff
|
tree
2013-01-09
Roland S
c
hulz
Mer
g
e "Add
e
d work-ar
o
und
for g
c
c bug in A
V
X
intrin
s
i
n
c
s
.
.
.
commit
|
commitdiff
|
tree
2013-01-09
Rola
n
d Schulz
Merge "Add check to
r
emove zero Ch
a
rmm d
i
hed
r
al
s
" in
t
o
.
.
.
commit
|
commitdiff
|
tree
2013-01-09
Roland
S
c
hulz
M
e
rge
"
[t
o
o
l
s] g_sans
-
add traje
c
tory ave
r
e
ging" into
.
.
.
commit
|
commitdiff
|
tree
2013-01-08
R
oland Schu
l
z
Merge "Reduce use
o
f
m
onolithic s
e
t
s
of compiler flags
.
.
.
commit
|
commitdiff
|
tree
2013-01-07
Roland Schulz
Merge "fixed nbnxn AVX-25
6
Ewald tab
l
e po
i
nte
r
alignment
.
.
.
commit
|
commitdiff
|
tree
2013-01-07
Ro
l
and Sch
u
lz
M
e
rge "
c
mak
e
:
r
emove double-ne
g
ative quotes logic"
.
.
.
commit
|
commitdiff
|
tree
2013-01-07
Ro
l
and Schulz
Merge
"Prin
t
out atom n
u
mbers in g_
r
msf" into release
.
.
.
commit
|
commitdiff
|
tree
2013-01-07
Roland
S
c
hulz
Merge "improv
e
d reporting of fai
l
ed affinity setti
n
g
.
.
.
commit
|
commitdiff
|
tree
2013-01-07
Rolan
d
Schulz
M
erg
e
"Fixed format error i
n
on
l
ine manual
.
" into
rel
e
ase-4-6
commit
|
commitdiff
|
tree
2013-01-07
Roland Sch
u
lz
Merge "Fixed
a bug that with multiple excha
n
g
e
s"
into
.
.
.
commit
|
commitdiff
|
tree
2013-01-07
Roland Schulz
Merge "Essential dyn
a
mics: fixed restarts wh
e
n ED g
r
o
up
.
.
.
commit
|
commitdiff
|
tree
2013-01-07
Rolan
d
S
c
h
u
lz
Mer
g
e "minor spee
d
-up and code clean
-
up in nb
n
xn kernels
.
.
.
commit
|
commitdiff
|
tree
2013-01-03
Roland Schu
l
z
M
erge
"
Fixed GMXRC so we
a
re not pollut
i
n
g
standard
.
.
.
commit
|
commitdiff
|
tree
2012-12-19
R
o
l
and Schulz
Merge "Fix license text printed by
prog
r
ams
.
" in
t
o
.
.
.
commit
|
commitdiff
|
tree
2012-12-19
Rol
a
nd Schulz
Merge chan
g
es
I
dc652
2
36,
I
f03cf569 into release-
4
-
6
commit
|
commitdiff
|
tree
2012-12-19
Roland S
c
h
u
lz
Merge "is
s
ue
e
rror
i
f GPU
ID is provided wi
t
h G
P
U
acc
.
.
.
commit
|
commitdiff
|
tree
2012-12-09
Roland
Sc
h
ulz
Merge "
f
ixed
G
PU
p
air-search with GMX_CPU_ACCELERATION
.
.
.
commit
|
commitdiff
|
tree
2012-12-09
Roland
S
c
hulz
Merge "Fix
b
uil
d
of
t
em
p
late and other externa
l
code
.
.
.
commit
|
commitdiff
|
tree
2012-12-05
Roland Schulz
Merge "fixed se
g
v i
n
Verl
e
t
p
air-s
e
arch with t
r
ilinic
.
.
.
commit
|
commitdiff
|
tree
2012-12-05
R
oland Schul
z
Merge "
f
i
x
ed incorrect viria
l
with virtu
a
l sites and
.
.
.
commit
|
commitdiff
|
tree
2012-11-26
Roland Sch
u
lz
M
erge "Cl
e
a
n
u
p some mathe
m
at
i
c
al constants"
i
nt
o
re
l
ease-
4
-
6
commit
|
commitdiff
|
tree
2012-11-23
Roland Schulz
Merge "rem
o
ved group non-bonede
d
call with
v
er
l
et scheme
.
.
.
commit
|
commitdiff
|
tree
2012-11-23
Roland Schulz
Merge "
i
mprove Fi
n
dGROMACS
.
cmak
e
" into
r
elea
s
e-4-6
commit
|
commitdiff
|
tree
2012-11-23
Roland S
c
hulz
Merge changes I88f0dcef,I86
b
2a8cf,I70fb7e6d into release-4-6
commit
|
commitdiff
|
tree
2012-11-12
Roland Schulz
Merge "nb
n
xn CPU for
c
e buffer
reduction no
w
use
s
S
I
MD
.
.
.
commit
|
commitdiff
|
tree
2012-11-10
Roland Schulz
Mer
g
e "Fix broke
n
manual f
o
rma
t
ti
n
g"
into re
l
eas
e
-4-6
commit
|
commitdiff
|
tree
2012-11-08
R
o
land Schulz
Merge "Fixed bug
i
n th
e
new swit
c
h-modified
i
nteractions
.
.
.
commit
|
commitdiff
|
tree
2012-11-06
Roland Schulz
Merge
"Clarification
of mdp_opt,
a
dd n
s
texpand def
a
ults
.
.
.
commit
|
commitdiff
|
tree
2012-10-26
Roland Sch
u
lz
Merge "fix
e
d
i
n
c
o
rrect PME loa
d
b
a
lan
c
ing limit
a
tion
.
.
.
commit
|
commitdiff
|
tree
2012-10-26
Ro
l
a
n
d Schul
z
Merge
"set the default for nstdhdl to 100" into release-4-
6
commit
|
commitdiff
|
tree
2012-10-25
R
o
l
and S
c
h
u
lz
Merge "fix
CUDA
no
n
-bonded ker
n
e
l
p
o
i
nter ass
i
gnment
.
.
.
commit
|
commitdiff
|
tree
2012-10-23
Roland Schulz
Me
r
ge
"
moved part o
f
nbn
x
n_se
a
rch
.
c to nb
n
xn_atomdata
.
.
.
commit
|
commitdiff
|
tree
2012-10-23
Roland Schulz
Merge "fix
e
d
i
nco
r
r
ect LJ
energy w
i
th GPU
a
n
d
PME load
.
.
.
commit
|
commitdiff
|
tree
2012-10-23
Roland Schul
z
Merge "added Op
e
nMP parallelization for v
i
rtual sites
.
.
.
commit
|
commitdiff
|
tree
2012-10-19
R
o
l
and Schulz
Merge "[tools]
Allow
g
_dist to use default
i
n
dex group
.
.
.
commit
|
commitdiff
|
tree
2012-10-19
Ro
l
and
S
c
hulz
M
erge "renamed pme_switch
.
.
.
t
o
pme_lo
a
dbal
.
.
.
"
into
.
.
.
commit
|
commitdiff
|
tree
2012-10-18
Rola
n
d Schulz
Me
r
ge "Added thr
e
a
d
a
ffinity AP
I
to thread_mpi
.
"
into
.
.
.
commit
|
commitdiff
|
tree
2012-10-16
R
oland Schu
l
z
Merge "m
a
de p
a
ir-search with GP
U
20%
faster" into
release-
4
-6
commit
|
commitdiff
|
tree
2012-10-16
Roland Sc
h
ulz
Merge "S
c
ript fo
r
analyzing inc
l
ude dependencies
.
"
commit
|
commitdiff
|
tree
2012-10-04
Rol
a
nd Sch
u
lz
M
e
rge "Add occupied fract
i
on
and PDB outp
u
t
to g_ana
.
.
.
commit
|
commitdiff
|
tree
2012-09-10
Rola
n
d Schulz
M
e
r
ge "
U
pdate
u
se of C
P
ack compo
n
ents
and a
d
d install
.
.
.
commit
|
commitdiff
|
tree
2012-09-06
Roland Sc
h
ul
z
Merge "Fi
x
ed
.
g96 trajector
y
r
e
a
d
i
n
g
.
"
i
n
t
o release
.
.
.
commit
|
commitdiff
|
tree
2012-08-18
R
o
land Schulz
Merge "fix AdResS
a
nd
long-
r
a
n
ge electrostatics warning
.
.
.
commit
|
commitdiff
|
tree
2012-08-04
Roland
Schulz
Merge "Fix
e
d
segv i
n
ess
e
nti
a
l dynami
c
s
m
o
dule" into
.
.
.
commit
|
commitdiff
|
tree
2012-07-28
Roland Schulz
Merge "
F
ix clang 3
.
2 warn
i
ng
s
.
"
commit
|
commitdiff
|
tree
2012-07-25
Roland
S
chulz
Merge "
c
make
:
allow switch between singl
e
and double
.
.
.
commit
|
commitdiff
|
tree
2012-07-25
Roland Schulz
Mer
g
e
"fix a segfaul
t
i
n s
s
e_mask_i
n
it" into
r
e
l
e
ase-
4
-6
commit
|
commitdiff
|
tree
2012-07-06
Roland S
c
hulz
Merg
e
"Remove rem
a
ini
n
g underscore
-
prefi
x
e
d C++
symbols
.
"
commit
|
commitdiff
|
tree
2012-07-04
Roland Schu
l
z
Merge "Add FindGROMA
C
S
.
cmake to template's CM
a
keLi
s
ts
.
.
.
commit
|
commitdiff
|
tree
2012-07-04
R
o
l
and Schulz
Merg
e
"Fixed bug in
free e
n
ergy calcula
t
ion for
Mo
r
se
.
.
.
commit
|
commitdiff
|
tree
2012-06-14
Roland Schulz
Merge "Mad
e
m
d
run more verbo
s
e
about PME
s
plit" into
.
.
.
commit
|
commitdiff
|
tree
2012-05-25
Roland Schulz
Merge "fixed [dd] a
n
d
[
T
T] t
y
po
s
in
documentation of
.
.
.
commit
|
commitdiff
|
tree
2012-05-08
Roland Schulz
Merge
"
G
e
n
er
i
c
handling fo
r
multiple cmd-line modules
.
"
commit
|
commitdiff
|
tree
2012-05-08
R
o
l
a
n
d Schulz
Merge "Helper
c
l
a
ss for command-line u
t
ility tests
.
"
commit
|
commitdiff
|
tree
2012-05-08
Ro
l
and
Schulz
M
e
rge "Print de
f
ault file name
s
for com
m
and-line help
.
"
commit
|
commitdiff
|
tree
2012-05-08
Ro
l
and Schu
l
z
Merge "Set pro
j
ect versio
n
to
5
.
0-dev
.
"
commit
|
commitdiff
|
tree
2012-05-02
Roland S
c
hul
z
Merge "Remove unu
s
ed magic
.
h
.
"
commit
|
commitdiff
|
tree
2012-04-23
Roland
Sch
u
lz
Merge "Fix 'make install'
.
"
commit
|
commitdiff
|
tree
2012-04-22
Roland Schulz
Merge "e
n
able
c
omma
n
d
l
i
n
e
option che
k
ing in mdrun
.
.
.
commit
|
commitdiff
|
tree
2012-04-16
Roland Sch
u
lz
Merge "c
h
anged default for nstxout,
nstvout and nstlog
.
.
.
commit
|
commitdiff
|
tree
2012-04-16
Roland Sc
h
ulz
Merge "Add documentation f
o
r
templa
t
e
.
cpp
.
"
commit
|
commitdiff
|
tree
2012-04-16
Roland
S
chulz
Merge "Updated Do
x
ygen comments
f
or selecti
o
ns
.
"
commit
|
commitdiff
|
tree
2012-04-16
Roland Schulz
Merge
"
c
he
c
kpoint files now contain a d
o
uble precisi
o
n
.
.
.
commit
|
commitdiff
|
tree
2012-04-03
Roland
Schulz
Merge "Fixes problems with g_
m
sd
a
nd g_energy" into
.
.
.
commit
|
commitdiff
|
tree
2012-03-13
R
oland Schulz
Merge
"mdrun -n
p
me without PM
E
or with
P
D now generates
.
.
.
commit
|
commitdiff
|
tree
2012-03-09
Rolan
d
Schulz
Merge "
I
mprove FindFFTW" into rele
a
se-4-6
commit
|
commitdiff
|
tree
2012-02-15
R
o
land Schulz
Merge "
C
make:
uni
t
e FindFFTW3* into
o
ne file" in
t
o
.
.
.
commit
|
commitdiff
|
tree
2012-01-31
Roland Schulz
Re
v
e
r
t "Fi
x
ICC on Windows
Buil
d
"
commit
|
commitdiff
|
tree
2012-01-18
Roland Sc
h
ulz
Revert "Replac
e
stderr by
s
td
o
ut in editconf
t
erminal
.
.
.
commit
|
commitdiff
|
tree
2012-01-13
Ro
l
and Schulz
M
e
rge "Fixed MSVC compiling with plug-in s
u
p
p
o
r
t"
i
nto
.
.
.
commit
|
commitdiff
|
tree
2011-12-27
Rol
a
nd Schulz
Merge
"Selection::_s
e
l
is now p
r
operly priv
a
te
.
"
commit
|
commitdiff
|
tree
2011-12-27
Rol
a
nd Schulz
Mer
g
e "Selec
t
i
onCollection::Impl is now properly
p
r
i
vate
.
"
commit
|
commitdiff
|
tree
2011-12-27
Ro
l
a
n
d Sch
u
lz
Merge "Added
-dhdl to tp
r
f
i
le lis
t
, fixes #
8
55"
int
o
.
.
.
commit
|
commitdiff
|
tree
2011-12-14
Roland Schulz
Merge "Re-fixe
d
static linking o
f
maths
librar
i
es
u
nder
.
.
.
commit
|
commitdiff
|
tree
2011-12-13
Roland Sch
u
lz
Merge "Converted macro
u
sage
for
r
eadability" into
.
.
.
commit
|
commitdiff
|
tree
2011-12-13
Roland Sc
h
ulz
Me
r
ge "Rel
a
xed
some assump
t
ions about tra
j
ectory times
.
.
.
commit
|
commitdiff
|
tree
2011-12-08
Ro
l
and Schulz
Merge
"
Fi
x
selectio
n
par
s
i
n
g in doubl
e
p
r
ecision
.
"
.
.
.
commit
|
commitdiff
|
tree
next