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
Re-add support for linking against external TinyXML-2
2016-06-07
Mark Abraha
m
Re-add supp
o
r
t for linking against exter
n
al TinyX
M
L-2
commit
|
commitdiff
|
tree
2016-06-07
Mark Abr
a
h
a
m
Upd
a
tes to document
a
tion
commit
|
commitdiff
|
tree
2016-06-07
Berk Hess
Fix data race in hwinfo
w
i
th thread
-
MPI
commit
|
commitdiff
|
tree
2016-06-02
M
a
rk Abraham
F
i
x comp
a
tibil
i
t
y
with older CMake
commit
|
commitdiff
|
tree
2016-05-31
Mark
Abraham
F
ix referenc
e
to
v
md
i
o
.
c
t
o be vmdio
.
cpp
commit
|
commitdiff
|
tree
2016-05-31
M
a
rk Abraham
Se
c
ond
2016 beta rel
e
ase
commit
|
commitdiff
|
tree
2016-05-31
Berk Hess
Rep
o
si
t
i
on nb
n
xn fille
r
particle
s
commit
|
commitdiff
|
tree
2016-05-31
Berk Hess
Avoid
numerical overfl
o
w wi
t
h overlapping ato
m
s
commit
|
commitdiff
|
tree
2016-05-31
B
e
rk Hess
Add chec
k
for finite e
n
ergies
commit
|
commitdiff
|
tree
2016-05-28
Ro
l
and Sc
h
ul
z
Fix
build with clang 3
.
1
+3
.
2
commit
|
commitdiff
|
tree
2016-05-26
Mark Abraham
New quote
commit
|
commitdiff
|
tree
2016-05-21
Erik Lindahl
Disable aut
o
mated FFTW3
b
uild
s
on Windows
commit
|
commitdiff
|
tree
2016-05-17
Roland S
c
hulz
Add
r
eference to TopoTool
s
1
.
6
commit
|
commitdiff
|
tree
2016-05-17
T
e
emu Murto
l
a
Fix so
m
e
t
h
r
e
a
d affinity
cas
e
s
commit
|
commitdiff
|
tree
2016-05-13
Rolan
d
Sch
u
lz
Don't
u
se abort fo
r
f
a
tal er
r
o
r
s
commit
|
commitdiff
|
tree
2016-05-12
Mark Abraham
Mer
g
e branch re
l
ease-5-1 into releas
e
-2016
commit
|
commitdiff
|
tree
2016-05-12
Ma
r
k A
b
raham
GROMACS 2016 beta1 releas
e
commit
|
commitdiff
|
tree
2016-05-12
V
edran Mileti
ć
Remove static
f
unction qualifier in OpenCL kernel utils
commit
|
commitdiff
|
tree
2016-05-10
Teemu Murtola
Additi
o
nal Jenkins documentation
commit
|
commitdiff
|
tree
2016-05-10
Mark Abraham
B
u
mp
c
lang static a
n
alyzer to v
e
rsi
o
n
3
.
8
commit
|
commitdiff
|
tree
2016-05-10
Ma
r
k Abraham
Minor update to sphinx
d
ependency
commit
|
commitdiff
|
tree
2016-05-10
Teem
u
Mu
r
tola
Inc
l
u
d
e releng documentation to deve
l
oper
guide
commit
|
commitdiff
|
tree
2016-05-10
Eri
k
Lindah
l
Fix precision l
o
s
s
i
n tabulated normal distribu
t
ion
commit
|
commitdiff
|
tree
2016-05-10
Ma
r
k A
b
raham
F
a
cilitate linking with li
b
cxx
commit
|
commitdiff
|
tree
2016-05-10
Erik Lindahl
F
l
ush stream
s
whe
n
n
ot wr
i
ting n
e
w
line character
commit
|
commitdiff
|
tree
2016-05-10
Berk Hess
Optimi
z
e
d
the vs
i
te threading
commit
|
commitdiff
|
tree
2016-05-10
Roland Schulz
Add Open
M
P fo
r
funct
i
ons limiting scali
n
g
commit
|
commitdiff
|
tree
2016-05-08
Mark Abrah
a
m
Fixe
s
fo
r
clan
g
3
.
7
o
n PowerPC
commit
|
commitdiff
|
tree
2016-05-08
James W
.
Barnett
C
o
rrec
t
and
c
l
a
rify output
units for fluct_props
commit
|
commitdiff
|
tree
2016-05-08
E
r
ik Lin
d
a
h
l
Fi
x
Luza
r
/
Chander
l
iteratur
e
referen
c
e
i
n g_hbond
commit
|
commitdiff
|
tree
2016-05-08
Dav
i
d
van der Spoel
Modify lmfit libr
a
r
y
to
avoid
c
lashes with othe
r
v
ersions
.
commit
|
commitdiff
|
tree
2016-04-28
Teemu Mur
t
ol
a
U
s
e Hardw
a
reTop
o
logy to
set nth
r
eads_hw_avail
commit
|
commitdiff
|
tree
2016-04-28
Teemu Murto
l
a
Remove gmx_
h
w
_info_t
:
:
n
core
commit
|
commitdiff
|
tree
2016-04-28
Szilár
d
Páll
Workaro
u
nd for gcc fa
l
se po
s
itive warning
commit
|
commitdiff
|
tree
2016-04-27
Teemu Murtola
Improve release work
f
low testing
commit
|
commitdiff
|
tree
2016-04-27
Teemu Murtol
a
Disable
multiple rank
s
for non-MPI unit tests
commit
|
commitdiff
|
tree
2016-04-27
Ma
r
k Ab
r
aham
Merge branch release-5-1
commit
|
commitdiff
|
tree
2016-04-27
Szilá
r
d Páll
Fix mu
l
t
i
ple MPI ranks per nod
e
wit
h
O
p
e
nCL
commit
|
commitdiff
|
tree
2016-04-27
Tee
m
u M
u
rtola
Fix i
s
s
u
es with faili
n
g t
h
read affinity s
e
tt
i
ng
commit
|
commitdiff
|
tree
2016-04-19
Roland Schulz
Fix nu
m
erically u
n
stable selection
test
commit
|
commitdiff
|
tree
2016-04-19
Szi
l
árd Páll
Move ou
t
CUDA profiler triggers from NBNXN
commit
|
commitdiff
|
tree
2016-04-19
B
er
k
H
e
ss
Allow rco
u
lo
m
b>
r
vdw with PME
commit
|
commitdiff
|
tree
2016-04-19
Mar
k
Abraham
R
e
place libxml2 w
i
th tinyxml2
f
or u
s
e i
n
test code
commit
|
commitdiff
|
tree
2016-04-19
R
oland Schulz
Tune nst
l
i
s
t
in
c
rease for
K
NL
commit
|
commitdiff
|
tree
2016-04-19
Mark Abraham
F
ix p
a
rse_
d
igits_fro
m
_s
t
ring
commit
|
commitdiff
|
tree
2016-04-19
Berk Hess
B
r
oadcast pu
l
l external
po
t
en
t
ial provi
d
e
r
string
commit
|
commitdiff
|
tree
2016-04-19
Mark Abraham
Fix mdp label genera
t
i
o
n
commit
|
commitdiff
|
tree
2016-04-19
Berk Hess
Fix gmx hbond grou
p
overlap ch
e
ck
commit
|
commitdiff
|
tree
2016-04-14
Mark
A
braha
m
Merge branch release-5-1
commit
|
commitdiff
|
tree
2016-04-14
Carste
n
Kutzne
r
C
o
rr
e
c
ted value
o
f electric conversion fact
o
r
f in
.
.
.
commit
|
commitdiff
|
tree
2016-04-06
Roland Sch
u
lz
AVX512 trans
p
ose
S
cat
t
erIn
c
r/DecrU with load/store
commit
|
commitdiff
|
tree
2016-04-04
Erik
Lindahl
Fi
x
co
m
p
i
l
e e
r
ror for IBM VMX on
p
pc64
commit
|
commitdiff
|
tree
2016-04-04
Erik Lindahl
Fix SIMD detect
i
on on new AMD
AVX CPUs w/o fma
commit
|
commitdiff
|
tree
2016-04-03
Erik L
i
ndah
l
Fix unit
t
es
t
seg
f
aults w
i
t
h gcc
-
6
.
0
commit
|
commitdiff
|
tree
2016-04-03
Er
i
k Lind
a
h
l
Fix
i
ncorrect return typ
e
for sc
a
la
r
ve
r
s
i
on of simd
.
.
.
commit
|
commitdiff
|
tree
2016-04-03
Seme
n
Yesylevskyy
Added reference
s
to ProtSqueeze and g_membed to the
.
.
.
commit
|
commitdiff
|
tree
2016-04-02
Roland Schu
l
z
F
i
x coolquotes
commit
|
commitdiff
|
tree
2016-04-01
Mark Abraham
Revert
t
o
treating -1 as "generate a seed"
i
n
.
m
dp
commit
|
commitdiff
|
tree
2016-03-31
Berk Hess
Add
o
ption
for external pull potential
commit
|
commitdiff
|
tree
2016-03-31
Ja
m
es W
.
Barnett
Revert behavi
o
r fo
r
handling S
E
T
T
LE errors
commit
|
commitdiff
|
tree
2016-03-31
Szilárd Páll
refac
t
o
r
C
UDA
texture-ba
s
ed
t
able initia
l
ization
commit
|
commitdiff
|
tree
2016-03-31
S
z
ilard Pall
avoid CPU
oversubscrip
t
ion
with GPUs
commit
|
commitdiff
|
tree
2016-03-30
Szil
á
rd Pál
l
L
J
c
o
mbinatio
n
r
u
l
e
kernels for OpenCL
commit
|
commitdiff
|
tree
2016-03-30
Szilárd Páll
R
e
-enable
i-
a
tom type local mem
p
ref
e
tch in OpenCL
commit
|
commitdiff
|
tree
2016-03-30
Berk He
s
s
Corr
e
ct mdrun
t
MPI (
n
on-)parallel error message
commit
|
commitdiff
|
tree
2016-03-30
Teemu Murtola
Make incl
u
desorter
.
py wo
r
k wit
h
Doxygen 1
.
8
.
10+
commit
|
commitdiff
|
tree
2016-03-30
S
z
ilá
r
d Páll
D
escribe AMD APP
S
DK
3
.
0
i
ssues in
t
h
e guide
commit
|
commitdiff
|
tree
2016-03-30
T
e
emu
M
u
rtola
Fix er
r
or
r
eporting fo
r
documentation build
commit
|
commitdiff
|
tree
2016-03-30
Ma
r
k Abraham
Clean
up vsite code
commit
|
commitdiff
|
tree
2016-03-22
Carsten K
u
tzne
r
Clean-up code for
s
w
apc
o
o
r
ds
.
commit
|
commitdiff
|
tree
2016-03-22
Berk
Hess
LJ combination rule kernels for
C
UDA
commit
|
commitdiff
|
tree
2016-03-19
Ma
r
k Abraham
A
dd
more const
c
orrectness
commit
|
commitdiff
|
tree
2016-03-19
M
a
r
k Abraham
I
m
p
roved som
e
mdrun i
n
t
egration tests
commit
|
commitdiff
|
tree
2016-03-18
Mark Abraham
W
a
rn
a
bou
t
OpenMPI 1
.
8
.
6
commit
|
commitdiff
|
tree
2016-03-18
Berk Hess
Fix non-n
o
rmaliz
a
tion o
f
FFT autocorr
commit
|
commitdiff
|
tree
2016-03-18
M
a
rk Abraham
Fix typo in F
o
urier d
i
hedral equatio
n
commit
|
commitdiff
|
tree
2016-03-18
Viveca Lin
d
ahl
Added pull coordinate
geometry angle
.
commit
|
commitdiff
|
tree
2016-03-18
David
v
a
n der
Spoel
Fixed div
i
sion by zero in polarize
.
commit
|
commitdiff
|
tree
2016-03-18
Nicholas Breen
Var
i
ous mino
r
spelling fixes - messages
a
n
d code comm
e
nts
.
.
.
commit
|
commitdiff
|
tree
2016-03-17
C
arsten
K
ut
z
ner
Fix membed
initializ
a
tion
commit
|
commitdiff
|
tree
2016-03-15
Mark Abraham
Merge bran
c
h release-5-0
i
n
to release-5-1
commit
|
commitdiff
|
tree
2016-03-11
M
a
r
k
A
brah
a
m
Merge
br
a
nch release-5-
0
i
n
to release-5-1
commit
|
commitdiff
|
tree
2016-03-10
Mark
Abraham
Require 2015 versi
o
n for MSVC
commit
|
commitdiff
|
tree
2016-02-27
Berk H
e
ss
Remove epsfac from GPU ke
r
n
el
i
nn
e
r
-
loops
commit
|
commitdiff
|
tree
2016-02-23
Mark Abraham
Re
p
lace cpp
c
heck suppression
in checkpoint cod
e
commit
|
commitdiff
|
tree
2016-02-16
Mar
k
Abra
h
am
Merge bra
n
ch release-5-
0
i
n
t
o
release-5-
1
commit
|
commitdiff
|
tree
2016-02-14
Mark Abr
a
ham
Re-g
e
nerated e
p
s
f
or fi
g
ure 4
.
8
commit
|
commitdiff
|
tree
2016-02-10
Mark A
b
raham
Re-re
m
ove *_
s
tochd_state function
decla
r
ations
commit
|
commitdiff
|
tree
2016-02-10
Erik Lin
d
a
h
l
S
c
alar
functions mimicking th
e
SIMD interface
commit
|
commitdiff
|
tree
2016-02-08
Mark
A
b
r
aham
Me
r
ge branch release-5-0
i
n
t
o
r
elease-5-1
commit
|
commitdiff
|
tree
2016-02-06
Mark Abrah
a
m
Merge branch
r
e
l
ease-5-1
commit
|
commitdiff
|
tree
2016-02-03
Mark Abra
h
am
Bum
p
ed patch number to prepare for
future 5
.
1
.
3
release
commit
|
commitdiff
|
tree
2016-02-03
Mark A
b
r
a
ham
V
e
rsion 5
.
1
.
2
commit
|
commitdiff
|
tree
2016-02-03
M
a
rk Abraham
Merge release
-
5-0 into release-5-1
commit
|
commitdiff
|
tree
2016-01-28
Mark Abraham
Merge bra
n
ch release-5-1
commit
|
commitdiff
|
tree
2016-01-28
Mark Abraham
Avoid F
P
e
xcepti
o
n
commit
|
commitdiff
|
tree
2016-01-27
Mark Abraham
M
e
rge b
r
anch rel
e
ase-5-1
commit
|
commitdiff
|
tree
2016-01-27
Mark Abraha
m
Remove bNotLastF
r
ame
commit
|
commitdiff
|
tree
2016-01-26
Mark
A
braham
Fix default for GMX_U
S
E
_
NVML
commit
|
commitdiff
|
tree
2016-01-25
Mark Abraham
Merge
b
r
a
nch release-5-1
commit
|
commitdiff
|
tree
next