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fixed bug with Verlet + DD + bonded atom communication
2013-01-09
Roland
S
chu
l
z
Merge "Added work
-
around
for gc
c
b
ug i
n
AVX intrinsincs
.
.
.
commit
|
commitdiff
|
tree
2013-01-09
Roland Schulz
Merge "Add
c
heck to r
e
move
zero C
h
armm dih
e
dra
l
s" into
.
.
.
commit
|
commitdiff
|
tree
2013-01-09
Roland Sch
u
lz
Mer
g
e "[tools] g
_
sans - add trajectory avere
g
in
g
" i
n
to
.
.
.
commit
|
commitdiff
|
tree
2013-01-08
Roland Sch
u
lz
Merge
"
Reduce
u
se of monolithic sets of
c
ompiler
f
lags
.
.
.
commit
|
commitdiff
|
tree
2013-01-07
Ro
l
and Schulz
Merge
"fixed nbnx
n
AVX-256 Ewald table po
i
n
t
er alignmen
t
.
.
.
commit
|
commitdiff
|
tree
2013-01-07
Roland Sch
u
lz
Merge
"
cm
a
ke: remove double-negative quotes
lo
g
ic"
.
.
.
commit
|
commitdiff
|
tree
2013-01-07
Roland
S
chulz
Merge "Ig
n
ore bo
o
l
c
a
st warning for
M
SVC and C+
+
" into
.
.
.
commit
|
commitdiff
|
tree
2013-01-07
Ro
l
a
n
d Schulz
Merge "improved report
i
ng
of faile
d
a
f
fi
n
ity
setting
.
.
.
commit
|
commitdiff
|
tree
2013-01-07
Rola
n
d Schulz
Merge "Fixed format error in o
n
line manual
.
"
i
nto r
e
le
a
se-4-6
commit
|
commitdiff
|
tree
2013-01-07
Roland Schulz
Merge "Fixed a bug th
a
t with m
u
lt
i
ple exchang
e
s
" into
.
.
.
commit
|
commitdiff
|
tree
2013-01-07
Rola
n
d Sc
h
ulz
Merge
"
Essen
t
i
al
d
yna
m
ics: fixed restarts when ED g
r
oup
.
.
.
commit
|
commitdiff
|
tree
2013-01-07
Rola
n
d Schulz
Merge
"minor speed-up and c
o
de clean-up in nbnxn kernel
s
.
.
.
commit
|
commitdiff
|
tree
2013-01-03
Roland
S
chulz
Merge
"Fixed GMXRC so we are not pollut
i
ng sta
n
da
r
d
.
.
.
commit
|
commitdiff
|
tree
2012-12-22
Rola
n
d
Schulz
A
d
d missing visibil
i
ty ex
p
orts
commit
|
commitdiff
|
tree
2012-12-21
Ro
l
and Sc
h
ulz
I
g
nor
e
bool cast warning
for M
S
VC an
d
C
+
+
commit
|
commitdiff
|
tree
2012-12-19
R
oland Schulz
Mer
g
e "Fix l
i
c
ense tex
t
printed by
p
r
o
grams
.
" into
.
.
.
commit
|
commitdiff
|
tree
2012-12-19
Roland S
c
hulz
Merge changes Idc652236,
I
f03cf569 into r
e
l
ea
s
e
-4-6
commit
|
commitdiff
|
tree
2012-12-19
Roland Schulz
Merge "issue e
r
ror
if
G
P
U ID is
p
r
ovided with GPU
a
cc
.
.
.
commit
|
commitdiff
|
tree
2012-12-09
Roland Schulz
Merge "fi
x
e
d
GPU pair-search wi
t
h
GMX_CPU_AC
C
ELERATION
.
.
.
commit
|
commitdiff
|
tree
2012-12-09
Roland Schulz
Merge "Fix bu
i
l
d
o
f
template
and other ext
e
r
n
al
c
o
d
e
.
.
.
commit
|
commitdiff
|
tree
2012-12-08
R
o
land Sc
h
ulz
F
i
x
com
p
ilation
wi
t
h PGI
commit
|
commitdiff
|
tree
2012-12-06
Roland Sch
u
lz
M
a
ke SSE4
.
1 warning clearer
commit
|
commitdiff
|
tree
2012-12-05
Roland Schulz
M
erge "fixed
segv
i
n V
e
rlet pai
r
-s
e
arch
with trilinic
.
.
.
commit
|
commitdiff
|
tree
2012-12-05
Ro
l
and Schulz
Merg
e
"fixed incorrect
v
i
rial
with vi
r
tual sites and
.
.
.
commit
|
commitdiff
|
tree
2012-12-05
R
oland
S
c
hulz
Remov
e
TEST_TMPI_ATOMI
C
S_ONLY
commit
|
commitdiff
|
tree
2012-11-28
Roland
Schulz
Merge "Remove CVS files" into re
l
e
a
se-4-6
commit
|
commitdiff
|
tree
2012-11-28
Ro
l
and Schulz
Fix cpack
s
rc ignore rule
commit
|
commitdiff
|
tree
2012-11-28
Ro
l
and Schu
l
z
Fix:
p
t
h
read
v
ari
a
bl
e
s
were ov
e
rwritten by
gmxManageGP
U
commit
|
commitdiff
|
tree
2012-11-28
Roland Schul
z
F
i
x
CPACK
_
SOURCE_IGNORE_FILES
commit
|
commitdiff
|
tree
2012-11-28
R
oland Schulz
Print error if
n
o
t
h
read suppor
t
is av
a
ilable
commit
|
commitdiff
|
tree
2012-11-27
Rol
a
nd Schulz
Fix Wind
o
w-GPU build
commit
|
commitdiff
|
tree
2012-11-27
Ro
l
and Schu
l
z
Remov
e
C
V
S
f
iles
commit
|
commitdiff
|
tree
2012-11-27
Ro
l
and S
c
hulz
A
d
d
v
i
sibility defin
e
s
commit
|
commitdiff
|
tree
2012-11-26
Roland Schu
l
z
M
erge re
l
ease-4-5
-
patches into
r
elease
-
4
-
6
commit
|
commitdiff
|
tree
2012-11-26
Ro
l
and Schulz
Merge "
C
l
e
a
n
u
p
some
m
a
them
a
tical consta
n
ts" into rele
a
se-4-6
commit
|
commitdiff
|
tree
2012-11-24
Rola
n
d Sc
h
u
lz
Use stat
for gmx_is
_
f
ile
.
Fix
get_li
b
dir with
s
y
m
links
.
commit
|
commitdiff
|
tree
2012-11-23
R
o
land
S
c
hulz
Mer
g
e "removed
g
r
o
up non-bon
e
ded call with verlet
s
cheme
.
.
.
commit
|
commitdiff
|
tree
2012-11-23
Roland Schu
l
z
Merge "improve FindGROMACS
.
cm
a
ke" into release-4-6
commit
|
commitdiff
|
tree
2012-11-23
Roland Schulz
Force C++ linking of the gp
u
_util
s
commit
|
commitdiff
|
tree
2012-11-23
Rola
n
d
S
chulz
Merge cha
n
ges
I
8
8f0dcef,I86b2a8cf,I70fb
7
e6d
int
o
r
elease
-
4-6
commit
|
commitdiff
|
tree
2012-11-20
Roland Schulz
Fix CXX/C mismatch
of fl
a
g/macro for
gmxCFl
a
g
s
commit
|
commitdiff
|
tree
2012-11-20
Roland Sc
h
ulz
Merge rel
e
ase-
4
-5-
p
atches into rele
a
se-4-6
commit
|
commitdiff
|
tree
2012-11-20
Roland Schulz
Fix C
X
X/C mismatch of f
l
ag/mac
r
o for gmxCFlags
commit
|
commitdiff
|
tree
2012-11-19
Roland Schulz
M
erge c
h
anges Ibc555d88,Ia
f
6
f305
1
i
n
t
o rele
a
se
-
4-
6
commit
|
commitdiff
|
tree
2012-11-19
Roland
Schulz
Add C
M
A
KE_P
R
EF
I
X_PATH t
o
cmake
-
gui
commit
|
commitdiff
|
tree
2012-11-19
Roland Schulz
M
e
rge
"Remove double declarat
i
on in
headers
"
i
n
to release-4-6
commit
|
commitdiff
|
tree
2012-11-18
R
oland Schulz
Fix
GMX_TEST_CFLAG
b
u
g
with acceleration
f
lags
commit
|
commitdiff
|
tree
2012-11-18
Roland Schulz
Fix bugs in gmxCF
l
ags
commit
|
commitdiff
|
tree
2012-11-17
Ro
l
a
n
d Schulz
Ren
a
me r
e
m
aining
G
M
X_ACCELERATI
O
N to GMX_CPU_ACCELE
R
A
T
ION
commit
|
commitdiff
|
tree
2012-11-17
Roland
Sc
h
ul
z
Remo
v
e
double dec
l
a
ration
in headers
commit
|
commitdiff
|
tree
2012-11-17
Rolan
d
Schulz
Merg
e
"Re
m
oving
Zn and Ar non-OPLS atom
types" into
.
.
.
commit
|
commitdiff
|
tree
2012-11-16
Roland
Schulz
Removing
Z
n
a
n
d Ar non-OPLS atom types
commit
|
commitdiff
|
tree
2012-11-16
Ro
l
and S
c
hulz
Removes unused f
i
les
commit
|
commitdiff
|
tree
2012-11-15
R
o
la
n
d
Schulz
Verify t
h
at FFTW can be used with shared librarie
s
commit
|
commitdiff
|
tree
2012-11-14
Roland Schulz
FindFFTW: Keep check
i
ng p
k
g_c
o
n
f
i
g
un
t
il fftw is
f
oun
d
commit
|
commitdiff
|
tree
2012-11-12
Roland Schulz
Test that co
m
p
i
ling and linki
n
g
of
AVX wo
r
ks
commit
|
commitdiff
|
tree
2012-11-12
R
o
l
and Schulz
Allow
t
o
disab
l
e usage of
rdtscp
commit
|
commitdiff
|
tree
2012-11-12
Ro
l
and
S
chulz
Merge "Back
p
or
t
ThreadMPI
.
cmake ver
s
ion from mast
e
r
.
.
.
commit
|
commitdiff
|
tree
2012-11-12
Rola
n
d Schul
z
M
e
rge "nbnxn CPU f
o
rce buffer
r
edu
c
tion now uses SIMD
.
.
.
commit
|
commitdiff
|
tree
2012-11-12
Roland Schulz
Ba
c
kport Thr
e
a
d
MPI
.
cmake version from master
commit
|
commitdiff
|
tree
2012-11-11
Roland Schulz
F
ix FMA4 compile for
G
CC an
d
M
S
V
C
commit
|
commitdiff
|
tree
2012-11-10
Roland Schu
l
z
Me
r
ge "
F
i
x
broken manual formatting" into release-4-6
commit
|
commitdiff
|
tree
2012-11-10
Roland Sc
h
ulz
F
i
x g_msd -mol
commit
|
commitdiff
|
tree
2012-11-09
Rol
a
nd Schulz
Fix component f
o
r libcudart
commit
|
commitdiff
|
tree
2012-11-08
Roland Schulz
Merge "
F
ix
e
d
b
ug in
t
he new
switch-modified inte
r
a
c
tio
n
s
.
.
.
commit
|
commitdiff
|
tree
2012-11-06
Roland Schulz
Fix
c
m
a
k
e
error if c
o
mpiler st
a
rts with blan
k
lin
e
commit
|
commitdiff
|
tree
2012-11-06
Rola
n
d
S
ch
u
lz
Mer
g
e
"Clarification of mdp_opt
,
a
dd n
s
texpand defaults
.
.
.
commit
|
commitdiff
|
tree
2012-11-05
Rola
n
d
Schulz
Add
o
ption t
o
i
nstall libcud
a
r
t
commit
|
commitdiff
|
tree
2012-11-03
Roland Sc
h
ulz
Merge release-4-5-patches into release-4
-
6
commit
|
commitdiff
|
tree
2012-11-02
Roland Sc
h
ulz
Merge all Licens
e
/COPYING
file
s
int
o
one and i
n
stall it
commit
|
commitdiff
|
tree
2012-11-01
Roland Schulz
F
ix DEB/RPM cpa
c
k generation
commit
|
commitdiff
|
tree
2012-10-30
Roland Schulz
Fix t
h
a
t
no O
p
e
n
MP f
l
ags are
used with GMX_OPE
N
MP=no
commit
|
commitdiff
|
tree
2012-10-27
Roland Schulz
Set HAVE_FSEE
K
O consi
s
tent
l
y in one place
commit
|
commitdiff
|
tree
2012-10-26
Roland Schulz
F
ix
u
sage of
CM
A
K
E_REQUIR
E
D_*
commit
|
commitdiff
|
tree
2012-10-26
Roland Schulz
M
e
rge "fixed inc
o
rrect PME load bal
a
ncing
li
m
itati
o
n
.
.
.
commit
|
commitdiff
|
tree
2012-10-26
Roland Sch
u
lz
Merge "
s
et th
e
default
f
or nstd
h
dl to 100" into release-4-
6
commit
|
commitdiff
|
tree
2012-10-25
R
o
land Schulz
Merg
e
"fix CUDA non-bon
d
ed kernel pointer assignm
e
n
t
.
.
.
commit
|
commitdiff
|
tree
2012-10-23
Rolan
d
S
c
hulz
Me
r
ge "mo
v
ed
p
art of nbnxn_s
e
a
r
c
h
.
c to nbnx
n
_atomda
t
a
.
.
.
commit
|
commitdiff
|
tree
2012-10-23
Rol
a
nd Schulz
Me
r
ge "fi
x
ed incorrect LJ energy with GPU and PME
l
oad
.
.
.
commit
|
commitdiff
|
tree
2012-10-23
Roland Schulz
R
eplace sprintf with snprintf t
o
make safe
commit
|
commitdiff
|
tree
2012-10-23
Ro
l
and Sc
h
ulz
Mer
g
e
"added OpenM
P
parallelization for
v
irt
u
al sites
.
.
.
commit
|
commitdiff
|
tree
2012-10-22
Rol
a
n
d
Schulz
F
ix mino
r
O
p
enM
P
issue for md-vv update
commit
|
commitdiff
|
tree
2012-10-22
Roland
S
chulz
F
i
x clang
3
.
2
unintialized var
i
a
b
le
w
arn
i
ngs
commit
|
commitdiff
|
tree
2012-10-19
R
o
land Sch
u
lz
Merge "[to
o
ls]
Allow g_dist to use default index grou
p
.
.
.
commit
|
commitdiff
|
tree
2012-10-19
R
oland Schulz
Fix large
file support
commit
|
commitdiff
|
tree
2012-10-19
Rolan
d
Schulz
Merge
"rena
m
ed pme_switc
h
.
.
.
to p
m
e_loadbal
.
.
.
" into
.
.
.
commit
|
commitdiff
|
tree
2012-10-18
Roland Sch
u
l
z
Merge "Add
e
d
thread affinity A
P
I to th
r
e
a
d_mpi
.
" into
.
.
.
commit
|
commitdiff
|
tree
2012-10-17
Roland S
c
hulz
Fixed Pulp Fiction quote
commit
|
commitdiff
|
tree
2012-10-16
Roland Schulz
Merge "made pair-search with GPU
2
0
%
fast
e
r" into relea
s
e-
4
-6
commit
|
commitdiff
|
tree
2012-10-12
Rola
n
d Schulz
F
ix ille
g
a
l
barrier in
w
orksharing
commit
|
commitdiff
|
tree
2012-10-10
Roland Schulz
Make
G
roma
c
s compile without
C+
+
c
om
p
ile
r
commit
|
commitdiff
|
tree
2012-10-06
Roland Schulz
F
i
x inc
o
rrect
free
commit
|
commitdiff
|
tree
2012-10-01
Rol
a
nd Schulz
Merge re
l
e
ase-4-5-patches into release-4
-
6
commit
|
commitdiff
|
tree
2012-09-30
Ro
l
and S
c
hulz
Fix problems found b
y
cppcheck 1
.
56
commit
|
commitdiff
|
tree
2012-09-13
Rolan
d
Schulz
Backport of md-vv
rerun check
f
rom c7a82654f2
e
b8992
commit
|
commitdiff
|
tree
2012-09-12
Rol
a
n
d Schu
l
z
S
e
t valid build informa
t
ion if gmx_
d
etectcpu fails
commit
|
commitdiff
|
tree
2012-09-10
Roland Schulz
M
e
rge "U
p
date use
o
f
CPac
k
comp
o
nents a
n
d add install
.
.
.
commit
|
commitdiff
|
tree
2012-09-06
Rol
a
nd Schulz
Fix illegal ca
l
l
to MPI
wit
h
out being in
i
tializ
e
d
commit
|
commitdiff
|
tree
2012-09-06
Roland
Schu
l
z
Merge "Fixed
.
g96 tra
j
ectory read
i
n
g
.
" into release
.
.
.
commit
|
commitdiff
|
tree
2012-09-06
Roland S
c
hulz
Don'
t
fail linking if man pa
g
e
b
uilding fail
s
commit
|
commitdiff
|
tree
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