repo.or.cz
/
gromacs
/
AngularHB.git
/
search
commit
grep
author
committer
pickaxe
?
search:
re
summary
|
log
|
graphiclog1
|
graphiclog2
|
commit
|
commitdiff
|
tree
|
refs
|
edit
|
fork
first
·
prev
·
next
Version 2016.1
2016-10-28
Mar
k
Abraham
Version 201
6
.
1
commit
|
commitdiff
|
tree
2016-10-28
Berk Hess
D
L
B
c
an now turn off,
when slo
w
er
commit
|
commitdiff
|
tree
2016-10-28
Szilárd Páll
GPU-r
e
lated ad
d
itions to the install/us
e
r guid
e
commit
|
commitdiff
|
tree
2016-10-28
B
erk Hess
F
ix DL
B
t
i
ming with CUDA
and OpenCL
commit
|
commitdiff
|
tree
2016-10-27
Szilárd
Páll
M
a
ke -cl-fast-r
e
l
a
xed
-
math default
commit
|
commitdiff
|
tree
2016-10-21
Mark
A
br
a
ham
U
p
dat
e
ins
t
all gui
d
e
commit
|
commitdiff
|
tree
2016-10-18
Mark
A
b
raham
Fix SI
M
D suggestion for V
M
X
commit
|
commitdiff
|
tree
2016-10-12
Berk
Hess
Fixe
d
pr
i
nt bug in g
m
x
wham
commit
|
commitdiff
|
tree
2016-10-11
James W
.
Barnet
t
fix typo
commit
|
commitdiff
|
tree
2016-10-07
Ma
r
k
Abraham
Add script fo
r
Jenkins regressio
n
test update
j
ob
commit
|
commitdiff
|
tree
2016-10-03
Mark Abraham
Mer
g
e branch relea
s
e-5-1 into release-2016
commit
|
commitdiff
|
tree
2016-10-03
Ma
r
k
Abraham
Replace us
e
of
d
ep
r
ecated rea
d
dir_
r
commit
|
commitdiff
|
tree
2016-09-28
J
ochen Hub
Fi
x
ed bug in
gmx wham for
reading
p
ullx
f
iles
.
commit
|
commitdiff
|
tree
2016-09-27
David
van der Spoe
l
Fixed script
xplor2gmx
.
pl to work with G
M
XD
A
TA
commit
|
commitdiff
|
tree
2016-09-08
Mark Abraham
Me
r
ge bran
c
h release-5-1 into release-2016
commit
|
commitdiff
|
tree
2016-09-08
Mark
Abraha
m
B
u
mped patch
n
umber to prepare
fo
r
future 5
.
1
.
5 release
commit
|
commitdiff
|
tree
2016-09-07
M
ark Ab
r
aha
m
Ve
r
sio
n
5
.
1
.
4
commit
|
commitdiff
|
tree
2016-09-07
Mark Abraham
Rem
o
ved
HIS1 from
opls
a
a
a
n
d
charmm definitions
commit
|
commitdiff
|
tree
2016-09-06
Mark Abraham
Wo
r
k aro
u
nd gli
b
c 2
.
2
3 with C
U
DA
commit
|
commitdiff
|
tree
2016-09-02
Berk Hess
Fix Parrinell
o
-Rahman with ns
t
pcouple>
1
commit
|
commitdiff
|
tree
2016-08-30
Berk Hess
Make virial rep
r
oducibl
e
commit
|
commitdiff
|
tree
2016-08-15
Ma
r
k Abraham
Fixes
for BG/Q
p
la
t
form
f
iles and
in
s
tall guid
e
commit
|
commitdiff
|
tree
2016-08-15
B
e
rk He
s
s
R
ed
u
c
e FE pair
-
list m
e
mory usage
commit
|
commitdiff
|
tree
2016-08-12
Mark Abraham
Bu
m
p numb
e
r to pr
e
pare for f
i
r
st p
a
tch release
commit
|
commitdiff
|
tree
2016-08-04
Ma
r
k Abraham
V
e
r
s
io
n
2016
commit
|
commitdiff
|
tree
2016-08-03
Da
v
i
d
van de
r
S
poel
Three new q
u
otes
.
commit
|
commitdiff
|
tree
2016-08-03
Ved
r
an Milet
i
ć
Use only legal
char
a
cters in OpenCL cache filename
commit
|
commitdiff
|
tree
2016-07-29
M
a
rk Abraham
I
m
prove handling of
g
mo
c
k and gcc6
commit
|
commitdiff
|
tree
2016-07-29
Mark Abraham
M
e
rge bra
n
ch
release
-
5
-
1
in
t
o r
e
lease-2016
commit
|
commitdiff
|
tree
2016-07-29
David
v
an
d
e
r S
p
oel
F
ixes i
n
co
r
rec
t
charges
in OP
L
S
/
AA-L for HISD and HISE
commit
|
commitdiff
|
tree
2016-07-28
Mark
A
braham
Add toolchain
f
lags for SSE2 compilation
commit
|
commitdiff
|
tree
2016-07-21
Mark Abrah
a
m
Bumped patc
h
number to prepare for future 5
.
1
.
4 release
commit
|
commitdiff
|
tree
2016-07-14
Mark
A
bra
h
a
m
Fix
i
ssues wi
t
h
using int fo
r
number of step
s
commit
|
commitdiff
|
tree
2016-07-13
Mar
k
Abraham
V
ersio
n
5
.
1
.
3
commit
|
commitdiff
|
tree
2016-07-12
Mark Abraham
Fix trr magic
n
umber reading
commit
|
commitdiff
|
tree
2016-07-11
Mark Abrah
a
m
Fix gmx m
d
run -
m
embed -ntmpi -1
commit
|
commitdiff
|
tree
2016-07-11
Erik Lindahl
F
i
x
m
embed with partial revert o
f
29943f
commit
|
commitdiff
|
tree
2016-07-11
Mi
c
hael Shirts
Fi
x
for incorrectl
y
setting
expanded
e
nsemble when
.
.
.
commit
|
commitdiff
|
tree
2016-07-11
M
a
rk Ab
r
aham
F
i
x reg
r
essiontest dow
n
load md5sum
commit
|
commitdiff
|
tree
2016-07-09
Ma
r
k Abraham
First
2016 release candida
t
e
commit
|
commitdiff
|
tree
2016-07-09
E
rik Lindahl
Hardware d
e
te
c
tion clean-u
p
and
p
re/post
-
processing
commit
|
commitdiff
|
tree
2016-07-08
Joc
h
en Hub
Up
d
a
t
e
d g_wha
m
for the new pul
l
setup
commit
|
commitdiff
|
tree
2016-07-08
M
ar
k
A
braham
Merge branch rel
e
a
s
e
-5-1 into release-2
0
16
commit
|
commitdiff
|
tree
2016-07-08
Dav
i
d
v
a
n
d
er
S
poel
Intr
o
du
c
e fatal error for
too few frames in gmx dos
.
commit
|
commitdiff
|
tree
2016-07-08
Mar
k
Abraha
m
Simplify SIMD compiler flag con
s
truction
commit
|
commitdiff
|
tree
2016-07-08
Erik Lindahl
Add detec
t
ion for ARMv
7
cycle counter sup
p
ort
commit
|
commitdiff
|
tree
2016-07-07
Mark
A
braham
Move consistenc
y
chec
k
for number of
t
hread
s
commit
|
commitdiff
|
tree
2016-07-04
Mar
k
A
brah
a
m
Fixes for Power7 big-endian
commit
|
commitdiff
|
tree
2016-07-04
Szilárd P
á
ll
Dis
a
ble N
V
IDIA J
I
T cache with OpenCL
commit
|
commitdiff
|
tree
2016-06-30
Mark Abraham
Merge
b
ranch release-5
-
1 into relea
s
e-
2
01
6
commit
|
commitdiff
|
tree
2016-06-29
Mar
k
A
braham
Refact
o
r s
y
sconf c
h
ec
k
ing
commit
|
commitdiff
|
tree
2016-06-29
M
ark Ab
r
aham
Wo
r
k around glibc 2
.
23 with
CUDA
commit
|
commitdiff
|
tree
2016-06-28
Berk He
s
s
Properly res
e
t C
U
D
A
appl
i
c
a
t
i
on clocks
commit
|
commitdiff
|
tree
2016-06-28
Mar
k
Abraham
Updat
e
to include a gcc
6
.
1 configurat
i
o
n
commit
|
commitdiff
|
tree
2016-06-28
Mark Abraham
Fix S
I
MD configura
t
ion ma
n
agement
commit
|
commitdiff
|
tree
2016-06-27
Mark Abrah
a
m
Removed unnec
e
ss
a
ry inter-simulation si
g
nall
i
ng
commit
|
commitdiff
|
tree
2016-06-27
Berk
H
ess
Use sysconf(_SC_NPROCESSO
R
S_ON
L
N)
commit
|
commitdiff
|
tree
2016-06-27
Mark Abr
a
ham
Merge branch release-
5
-1 into
release-2016
commit
|
commitdiff
|
tree
2016-06-24
Berk Hess
F
ix Verlet buffer calcul
a
tion
w
ith nstlist=1
commit
|
commitdiff
|
tree
2016-06-23
B
er
k
H
e
ss
Mo
r
e
a
ccu
r
ate GPU list splitt
i
ng
commit
|
commitdiff
|
tree
2016-06-23
M
a
rk Abraham
Al
l
ow use of external lmfit
pack
a
ge
commit
|
commitdiff
|
tree
2016-06-23
Mar
k
Abraham
Prevent use of m
d
run -maxh -mu
l
ti
commit
|
commitdiff
|
tree
2016-06-22
Berk Hess
Up
d
ated O
p
enCLTODOLis
t
.
txt
commit
|
commitdiff
|
tree
2016-06-22
M
ark Abraham
Fix confi
g
uration-time cpui
n
fo code
commit
|
commitdiff
|
tree
2016-06-22
Dav
i
d
van der Spoel
R
e
moved spurious r_ij in force fo
r
M
o
r
s
e potential
.
.
.
commit
|
commitdiff
|
tree
2016-06-22
Mark Abrah
a
m
Me
r
ge b
r
anc
h
re
l
ease-5-1 into release-
2
0
1
6
commit
|
commitdiff
|
tree
2016-06-22
Berk He
s
s
Ad
d
n
bnxn pai
r
-lis
t
rebalancing
commit
|
commitdiff
|
tree
2016-06-22
Be
r
k Hess
Remove OpenMP o
v
erhe
a
d at high parallel
i
zation
commit
|
commitdiff
|
tree
2016-06-22
Berk H
e
ss
C
orrect
GPU pai
r
estimate for list spli
t
t
i
ng
commit
|
commitdiff
|
tree
2016-06-22
Mark Ab
r
aham
A
d
just an
d
documen
t
C++11 compile
r
tests
commit
|
commitdiff
|
tree
2016-06-20
Mark Abraham
Update p
r
e
-
submit matri
x
cont
e
nts
commit
|
commitdiff
|
tree
2016-06-19
Berk Hes
s
Remo
v
e wa
r
ning
s
on check
p
oint mismatch
commit
|
commitdiff
|
tree
2016-06-19
Mar
k
A
braham
I
m
prove
docs for l
i
nking std
l
i
b
c++ neede
d
by
i
c
c
commit
|
commitdiff
|
tree
2016-06-17
Berk H
e
ss
Remove std::t
h
read::hardwar
e
_concurrency(
)
commit
|
commitdiff
|
tree
2016-06-17
V
edran Miletić
Rep
o
rt the
filename
and the li
n
e
n
umber
on failure
commit
|
commitdiff
|
tree
2016-06-17
Mark
A
br
a
ham
Merge branch
r
elea
s
e
-5-1 in
t
o
r
elease-20
1
6
commit
|
commitdiff
|
tree
2016-06-17
M
a
rk Abraham
Fix mu
l
ti-
s
im + D
D
+ simple di
s
tance restraints
commit
|
commitdiff
|
tree
2016-06-13
Berk Hess
Ha
n
dl
e
constraint
errors with EM
commit
|
commitdiff
|
tree
2016-06-10
Mark Abraham
F
i
nd py
t
h
on
for
d
o
cs bui
l
d quietly
commit
|
commitdiff
|
tree
2016-06-08
Eri
k
L
i
ndah
l
Disable static libcud
a
rt o
n
OS X
commit
|
commitdiff
|
tree
2016-06-07
Mark A
b
raham
Re-add support for linking against
external TinyXML-
2
commit
|
commitdiff
|
tree
2016-06-07
Mar
k
Abraham
Updates to do
c
umentation
commit
|
commitdiff
|
tree
2016-06-07
Berk Hess
F
ix data race in
h
winfo
w
ith
t
hread-MPI
commit
|
commitdiff
|
tree
2016-06-02
Mark Abraham
Fix compatibility
w
i
th
older CMake
commit
|
commitdiff
|
tree
2016-06-02
Mark Abra
h
am
Make more CMake
vari
a
bles
a
dvanced
commit
|
commitdiff
|
tree
2016-06-02
Mar
k
Abraham
Ignore stderr when detecting SIMD a
n
d bui
l
d info
commit
|
commitdiff
|
tree
2016-05-31
Mark Abraham
Fix reference t
o
vmdio
.
c
t
o be vm
d
io
.
cpp
commit
|
commitdiff
|
tree
2016-05-31
Mark A
b
raham
Second
2016 b
e
ta relea
s
e
commit
|
commitdiff
|
tree
2016-05-31
Be
r
k
Hess
Repositi
o
n nbnxn
fill
e
r parti
c
l
e
s
commit
|
commitdiff
|
tree
2016-05-31
Berk Hess
Av
o
i
d
nume
r
ical
o
verflow with
over
l
a
p
ping atoms
commit
|
commitdiff
|
tree
2016-05-31
Berk
Hess
Add check fo
r
f
i
ni
t
e
energies
commit
|
commitdiff
|
tree
2016-05-28
Rolan
d
Sch
u
lz
Fix build
w
ith clang 3
.
1
+
3
.
2
commit
|
commitdiff
|
tree
2016-05-27
Mark Abraham
Fix reading of bond
e
d tables
commit
|
commitdiff
|
tree
2016-05-26
Mark Abraha
m
N
e
w quote
commit
|
commitdiff
|
tree
2016-05-21
Erik L
i
ndahl
Disable automated FFTW
3
builds on W
i
n
dows
commit
|
commitdiff
|
tree
2016-05-17
Roland Sch
u
lz
Add refere
n
c
e
to TopoTools 1
.
6
commit
|
commitdiff
|
tree
2016-05-17
Te
e
mu Mur
t
ola
Fi
x
s
o
me th
r
ead affinity c
a
ses
commit
|
commitdiff
|
tree
2016-05-13
Roland
S
chulz
Don't u
s
e abo
r
t
for
fatal errors
commit
|
commitdiff
|
tree
2016-05-12
Mark Abraham
Me
r
ge
bra
n
ch release-5-1 into rel
e
ase-2016
commit
|
commitdiff
|
tree
2016-05-12
Mark Abraham
GROMACS
2
016 b
e
ta1 release
commit
|
commitdiff
|
tree
next