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 branch release-5-1 into release-2016
2016-07-08
Mark Abraham
Merge branch release-5-1
i
nto releas
e
-2016
commit
|
commitdiff
|
tree
2016-07-08
David van
d
er Spoe
l
Introduce fatal e
r
ror fo
r
too f
e
w
f
r
a
m
e
s
in gm
x
dos
.
commit
|
commitdiff
|
tree
2016-07-08
M
a
rk Abraham
Sim
p
l
i
fy SIMD
c
omp
i
l
e
r flag const
r
uc
t
ion
commit
|
commitdiff
|
tree
2016-07-08
Erik Lindahl
A
dd
dete
c
tion f
o
r ARMv7 c
y
cle cou
n
ter
supp
o
rt
commit
|
commitdiff
|
tree
2016-07-07
M
a
r
k Abraha
m
Move c
o
nsistency ch
e
ck for number of threads
commit
|
commitdiff
|
tree
2016-07-04
Mar
k
Abraham
Fixes
f
or P
o
w
e
r7
b
ig-endian
commit
|
commitdiff
|
tree
2016-07-04
Sz
i
lár
d
Páll
Disable N
V
IDIA J
I
T
c
ache with Ope
n
CL
commit
|
commitdiff
|
tree
2016-06-30
Mark Abr
a
ham
Mer
g
e branch re
l
ease-5-
1
into re
l
ease
-
2016
commit
|
commitdiff
|
tree
2016-06-29
Mark Abraham
Refac
t
or sysconf chec
k
ing
commit
|
commitdiff
|
tree
2016-06-29
Mark Abraham
Work
a
round gli
b
c 2
.
23 with CUDA
commit
|
commitdiff
|
tree
2016-06-28
Berk Hess
Properly reset CU
D
A applicati
o
n clock
s
commit
|
commitdiff
|
tree
2016-06-28
Mark Abraham
Update to incl
u
de a gcc 6
.
1 c
o
n
f
i
g
ur
a
t
ion
commit
|
commitdiff
|
tree
2016-06-28
M
a
rk
A
bra
h
a
m
F
ix SIMD c
o
nfigu
r
ation
m
a
nagement
commit
|
commitdiff
|
tree
2016-06-27
M
a
rk
A
braham
R
e
moved unnece
s
sary i
n
t
er-
s
i
mulation si
g
nalling
commit
|
commitdiff
|
tree
2016-06-27
Ber
k
Hess
Use sys
c
onf(_S
C
_NPROCE
S
SORS_ONLN)
commit
|
commitdiff
|
tree
2016-06-27
Mark
Abraham
Me
r
ge branch rele
a
se-5-1 into relea
s
e-2016
commit
|
commitdiff
|
tree
2016-06-24
Be
r
k
Hess
Fix Verlet
buf
f
er calc
u
lati
o
n with nst
l
ist=
1
commit
|
commitdiff
|
tree
2016-06-23
Berk Hess
More acc
u
r
at
e
G
P
U list splitting
commit
|
commitdiff
|
tree
2016-06-23
Mark Abra
h
am
All
o
w
u
se of extern
a
l lmfi
t
p
a
ckage
commit
|
commitdiff
|
tree
2016-06-23
Mark Abraham
Prev
e
nt use of m
d
run -maxh
-
mult
i
commit
|
commitdiff
|
tree
2016-06-22
B
e
rk Hess
Updated OpenCLTODOL
i
st
.
txt
commit
|
commitdiff
|
tree
2016-06-22
M
a
rk Abraham
Fix c
o
nf
i
guration-t
i
me cpuinfo cod
e
commit
|
commitdiff
|
tree
2016-06-22
David van der Spo
e
l
Remov
e
d s
p
urious r
_
ij in
force
f
o
r
M
ors
e
potent
i
al
.
.
.
commit
|
commitdiff
|
tree
2016-06-22
Mark
A
b
r
aham
Merge branch release-5-1 into rele
a
se-2016
commit
|
commitdiff
|
tree
2016-06-22
B
erk Hess
Add nbnxn pair-list r
e
balancing
commit
|
commitdiff
|
tree
2016-06-22
Berk Hess
Remove OpenMP overhead at high parallelizat
i
on
commit
|
commitdiff
|
tree
2016-06-22
Ber
k
He
s
s
Cor
r
e
ct GPU
p
air estimate for l
i
st splitting
commit
|
commitdiff
|
tree
2016-06-22
Mark Abraham
A
d
jus
t
and docume
n
t C++11 compiler t
e
sts
commit
|
commitdiff
|
tree
2016-06-20
Mark Abraham
Update pre-submit matrix
conte
n
ts
commit
|
commitdiff
|
tree
2016-06-19
Ber
k
Hess
Remove w
a
rni
n
gs on checkpoin
t
mismatch
commit
|
commitdiff
|
tree
2016-06-19
M
a
rk Abraham
Impro
v
e
docs for linking std
l
ibc
+
+ need
e
d by i
c
c
commit
|
commitdiff
|
tree
2016-06-17
Berk Hess
Remove st
d
::thread:
:
hardware_concurren
c
y()
commit
|
commitdiff
|
tree
2016-06-17
Ve
d
ran M
i
l
etić
Re
p
o
rt th
e
filename and
t
h
e
l
i
ne number on fa
i
lure
commit
|
commitdiff
|
tree
2016-06-17
Ma
r
k Abraham
Merge br
a
nch relea
s
e
-
5-
1
into release
-
2
0
16
commit
|
commitdiff
|
tree
2016-06-17
Mark Abra
h
am
Fix mul
t
i-sim + DD + simple di
s
tance restraints
commit
|
commitdiff
|
tree
2016-06-13
Berk Hess
Handle
c
o
nstrai
n
t e
r
rors with EM
commit
|
commitdiff
|
tree
2016-06-10
Mark
Abraham
F
ind python
f
o
r do
c
s
build qu
i
etly
commit
|
commitdiff
|
tree
2016-06-08
Eri
k
L
indahl
Disable stat
i
c libcu
d
a
rt on OS X
commit
|
commitdiff
|
tree
2016-06-07
Mark Abraham
Re-add support
f
or li
n
kin
g
against external TinyXML-2
commit
|
commitdiff
|
tree
2016-06-07
Mark Abraham
Upd
a
tes to documentation
commit
|
commitdiff
|
tree
2016-06-07
Berk
H
ess
Fix dat
a
race in hwinf
o
w
i
th thr
e
ad-M
P
I
commit
|
commitdiff
|
tree
2016-06-02
Mark Abraham
Fix
compatibility with old
e
r
CMake
commit
|
commitdiff
|
tree
2016-06-02
Mark Abraha
m
Make more CMak
e
varia
b
les advanced
commit
|
commitdiff
|
tree
2016-06-02
Mark Abr
a
ham
Ignore std
e
rr when de
t
ecting SIMD and build info
commit
|
commitdiff
|
tree
2016-05-31
M
ark Abraham
Fix reference to vmdio
.
c to
b
e vmdio
.
cpp
commit
|
commitdiff
|
tree
2016-05-31
Mar
k
Abra
h
am
Second 2016 beta
r
eleas
e
commit
|
commitdiff
|
tree
2016-05-31
Berk H
e
ss
Reposition nbnxn filler part
i
cles
commit
|
commitdiff
|
tree
2016-05-31
B
erk He
s
s
Avoid numerical o
v
e
r
flo
w
with overlapping atoms
commit
|
commitdiff
|
tree
2016-05-31
Berk He
s
s
Add chec
k
for finite energies
commit
|
commitdiff
|
tree
2016-05-28
Ro
l
and S
c
hulz
Fix bu
i
ld with
c
lang 3
.
1+3
.
2
commit
|
commitdiff
|
tree
2016-05-27
Mark
Abra
h
am
F
i
x
readi
n
g of bonded tables
commit
|
commitdiff
|
tree
2016-05-26
Ma
r
k
Abrah
a
m
New
q
uote
commit
|
commitdiff
|
tree
2016-05-21
Erik
L
indahl
D
i
sable automated FF
T
W3 builds on Windows
commit
|
commitdiff
|
tree
2016-05-17
Roland Schulz
A
dd reference to
TopoTo
o
ls
1
.
6
commit
|
commitdiff
|
tree
2016-05-17
Teemu Murt
o
la
Fix some t
h
read a
f
fi
n
ity cases
commit
|
commitdiff
|
tree
2016-05-13
Roland S
c
hu
l
z
D
on't us
e
abor
t
for fatal erro
r
s
commit
|
commitdiff
|
tree
2016-05-12
Mark
A
braham
Merge bran
c
h release-5-1 into release-2016
commit
|
commitdiff
|
tree
2016-05-12
Mark Abraham
GROMACS 2016
b
eta1
release
commit
|
commitdiff
|
tree
2016-05-12
Vedran Mi
l
etić
Rem
o
ve
s
t
atic
f
un
c
tion qualifier in OpenCL kernel ut
i
ls
commit
|
commitdiff
|
tree
2016-05-10
Teemu Murtola
Addi
t
ional Je
n
k
i
ns documentation
commit
|
commitdiff
|
tree
2016-05-10
M
ark Abraham
Bump clang
s
ta
t
ic an
a
lyz
e
r to v
e
rsio
n
3
.
8
commit
|
commitdiff
|
tree
2016-05-10
M
ark Abraham
Mi
n
or update to sph
i
nx
d
e
p
endency
commit
|
commitdiff
|
tree
2016-05-10
Teemu Murtola
Include releng d
o
cumentat
i
on to de
v
eloper
g
u
i
d
e
commit
|
commitdiff
|
tree
2016-05-10
Erik Lindah
l
Fix precision loss in tabulated norma
l
d
istr
i
bution
commit
|
commitdiff
|
tree
2016-05-10
Mark A
b
rah
a
m
F
acilitate linking with libcxx
commit
|
commitdiff
|
tree
2016-05-10
Eri
k
Lindah
l
Flush streams when no
t
w
r
iting newline
character
commit
|
commitdiff
|
tree
2016-05-10
Berk Hess
O
p
timized the vsite th
r
e
adin
g
commit
|
commitdiff
|
tree
2016-05-10
Roland Schulz
Add
O
penMP
f
or fu
n
c
t
ions limiting s
c
ali
n
g
commit
|
commitdiff
|
tree
2016-05-08
Mark Ab
r
aham
Fi
x
es for clang 3
.
7 o
n
PowerPC
commit
|
commitdiff
|
tree
2016-05-08
James W
.
Barnett
Correct an
d
clarify
output units f
o
r
fluct_props
commit
|
commitdiff
|
tree
2016-05-08
Erik Lindahl
Fix Luzar/Chander litera
t
ure referen
c
e in g_hbond
commit
|
commitdiff
|
tree
2016-05-08
Da
v
id van der Spoel
Mo
d
i
fy lmfit library to avoi
d
clas
h
es
with other versions
.
commit
|
commitdiff
|
tree
2016-04-28
Teemu Mur
t
ola
U
s
e HardwareTopology to set
n
t
hreads
_
hw_avail
commit
|
commitdiff
|
tree
2016-04-28
Tee
m
u Murtola
Remove gmx_hw_info_t::nco
r
e
commit
|
commitdiff
|
tree
2016-04-28
Szilárd
Páll
W
orkar
o
u
nd f
o
r gc
c
false po
s
i
tive warning
commit
|
commitdiff
|
tree
2016-04-27
Teemu
M
urtola
Improve relea
s
e workflow testin
g
commit
|
commitdiff
|
tree
2016-04-27
T
eemu Mur
t
ola
Disab
l
e
multi
p
le ranks
f
or
non-MP
I
unit tests
commit
|
commitdiff
|
tree
2016-04-27
Mark Abraham
Merge bra
n
ch
rele
a
s
e
-5-1
commit
|
commitdiff
|
tree
2016-04-27
Szilár
d
Páll
Fix multiple
M
PI ranks per node
w
it
h
Ope
n
CL
commit
|
commitdiff
|
tree
2016-04-27
T
eemu Murtola
Fix
issue
s
w
i
th
f
ailin
g
thread affini
t
y s
e
tti
n
g
commit
|
commitdiff
|
tree
2016-04-19
Ro
l
a
nd Schulz
Fi
x
numeric
a
lly unstable selectio
n
test
commit
|
commitdiff
|
tree
2016-04-19
Szilárd Páll
M
o
ve o
u
t
CUDA profi
l
er triggers from NBNXN
commit
|
commitdiff
|
tree
2016-04-19
Berk
H
es
s
Allow r
c
oulomb>rvdw with PME
commit
|
commitdiff
|
tree
2016-04-19
M
ark Abra
h
am
Replace lib
x
ml
2
with
tinyxml2 for use i
n
te
s
t code
commit
|
commitdiff
|
tree
2016-04-19
Ro
l
and Schul
z
Tune nstlist incre
a
se f
o
r
K
NL
commit
|
commitdiff
|
tree
2016-04-19
M
ark Abraham
F
i
x p
a
r
se_digits_from_string
commit
|
commitdiff
|
tree
2016-04-19
B
e
rk
Hess
Br
o
adcas
t
pull exter
n
al
potential
pro
v
ider stri
n
g
commit
|
commitdiff
|
tree
2016-04-19
Mark Abraham
Fix md
p
la
b
el ge
n
eration
commit
|
commitdiff
|
tree
2016-04-19
Berk He
s
s
Fix
gmx hbond group overl
a
p check
commit
|
commitdiff
|
tree
2016-04-14
M
a
r
k
Abraham
Merge branc
h
release-5-1
commit
|
commitdiff
|
tree
2016-04-14
C
ars
t
en Kut
z
ne
r
Corre
c
ted v
a
lue of electric conv
e
rsion factor f in
.
.
.
commit
|
commitdiff
|
tree
2016-04-06
Roland Sch
u
lz
AVX
5
12 transposeSca
t
terIncr/DecrU
with lo
a
d
/stor
e
commit
|
commitdiff
|
tree
2016-04-04
Erik Lind
a
hl
Fix compile error f
o
r IBM
V
M
X on p
p
c64
commit
|
commitdiff
|
tree
2016-04-04
Erik
L
i
ndahl
F
i
x SIMD
detection on new AM
D
AVX CPUs w/o
fma
commit
|
commitdiff
|
tree
2016-04-03
Erik Li
n
dahl
Fix
u
n
it t
e
st segfau
l
t
s wit
h
gcc-6
.
0
commit
|
commitdiff
|
tree
2016-04-03
Erik Lindahl
Fix incorrect r
e
turn type for scalar version of simd
.
.
.
commit
|
commitdiff
|
tree
2016-04-03
Semen Yesylev
s
kyy
A
d
ded
r
e
f
erences
t
o ProtSqueeze and g_memb
e
d to the
.
.
.
commit
|
commitdiff
|
tree
2016-04-02
Rolan
d
S
c
hu
l
z
Fix coo
l
quotes
commit
|
commitdiff
|
tree
2016-04-01
Mark Abraham
Rever
t
to treating
-
1 as "genera
t
e a
seed"
i
n
.
mdp
commit
|
commitdiff
|
tree
2016-03-31
B
e
rk Hess
Add
o
p
tion fo
r
externa
l
pul
l
potential
commit
|
commitdiff
|
tree
next