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
More quotes
2017-06-13
Eri
k
Lindahl
More quote
s
commit
|
commitdiff
|
tree
2017-05-29
Szilárd Páll
Quotes are cool, typo-free ones are even "c
o
oler"
commit
|
commitdiff
|
tree
2017-05-27
Mark Abr
a
ham
Quotes from Gottinge
n
wo
r
kshop
commit
|
commitdiff
|
tree
2017-03-19
E
rik Lin
d
ahl
Use OpenMP up
t
o 16 thr
e
a
ds with AMD Ryzen
commit
|
commitdiff
|
tree
2017-03-19
Erik Lindahl
128-bit A
V
X2 SIMD f
o
r AMD
Ryzen
commit
|
commitdiff
|
tree
2017-03-19
Mark A
b
raham
Fix
s
tring
h
andling for g
c
c 7
commit
|
commitdiff
|
tree
2017-03-14
Erik Linda
h
l
Fix
g
c
c compiles of AVX-512 SIM
D
commit
|
commitdiff
|
tree
2017-02-14
Mark Abr
a
ha
m
Fix handling of p
r
evious virials
commit
|
commitdiff
|
tree
2017-02-10
Rol
a
nd Schul
z
Remove duplicate AVX
5
1
2
g
athe
r
definitions
commit
|
commitdiff
|
tree
2017-02-09
Erik Lindahl
Work aro
u
n
d fa
l
se xl
c
-
1
3
.
1
.
5 bug
i
n
SI
M
D test
commit
|
commitdiff
|
tree
2017-02-09
Mark Abraham
Rem
o
v
e EST_DISTR from state
.
h
commit
|
commitdiff
|
tree
2017-02-09
Mark Abrah
a
m
E
n
hance warninp
commit
|
commitdiff
|
tree
2017-02-08
Roland Schul
z
AVX512: U
s
e doubl
e
-sized
ga
t
h
e
r
f
or pairs
of flo
a
ts
commit
|
commitdiff
|
tree
2017-02-07
Mark
A
bra
h
am
Intro
d
uced s
y
stem prepa
r
ati
o
n secti
o
n to us
e
r guide
commit
|
commitdiff
|
tree
2017-02-03
D
avid van der S
p
oel
Fixes SEGV in gmx order
.
commit
|
commitdiff
|
tree
2017-01-11
Rolan
d
Sch
u
lz
Tidy: mod
e
r
nize-use-nullpt
r
commit
|
commitdiff
|
tree
2016-11-03
Roland
S
c
h
u
lz
Supress ICC 16 on Windows fal
s
e postives
commit
|
commitdiff
|
tree
2016-10-30
Teemu Murto
l
a
Support normalizing
v
alues in
KeyValueTree
commit
|
commitdiff
|
tree
2016-10-30
Roland Schul
z
Replace q
s
ort/bse
a
rc
h
wi
t
h std::sort
/
lower_bound
commit
|
commitdiff
|
tree
2016-10-11
Mark Abr
a
h
am
U
p
d
a
te for FFTW 3
.
3
.
5
commit
|
commitdiff
|
tree
2016-09-26
D
a
vi
d
van der Spoel
Fix
e
s iss
u
e with
Rele
a
s
e
build
i
n correlation functio
n
s
.
commit
|
commitdiff
|
tree
2016-09-18
Ro
l
a
nd Schu
l
z
Fix math-test false posit
i
ve
commit
|
commitdiff
|
tree
2016-09-18
Rol
a
n
d
Schulz
Better
op
t
imized
I
C
C release flags
commit
|
commitdiff
|
tree
2016-09-12
Mark Abraham
Preliminary cl
e
an up
of
N
VML
code
commit
|
commitdiff
|
tree
2016-09-12
Berk Hess
A
d
d const to thr
e
ad-
M
PI fu
n
ct
i
ons
commit
|
commitdiff
|
tree
2016-09-12
Vedran Mi
l
etić
Document w
a
l
lcycle coun
t
ers
a
nd sub
c
o
u
n
t
ers
commit
|
commitdiff
|
tree
2016-09-12
Teemu Mu
r
tol
a
Fix
v
arious mem
o
ry leaks
commit
|
commitdiff
|
tree
2016-07-31
James G
r
aham
Avoid blank line in writin
g
index file
commit
|
commitdiff
|
tree
2016-07-30
Ro
l
and Schulz
Update GCC version for
r
eference
build
commit
|
commitdiff
|
tree
2016-07-30
V
e
dran
M
iletić
Docume
n
t
g
mx_cgsort
_
t
a
n
d gmx_do
m
dec_sort_t structs
commit
|
commitdiff
|
tree
2016-07-09
E
r
ik Lindahl
Prevent fra
g
ile use cas
e
s
of checkpoint append
i
ng
commit
|
commitdiff
|
tree
2016-07-08
Eri
k
Lindahl
Upda
t
e affin
i
ty che
c
k
ing
f
or Intel compil
e
r
commit
|
commitdiff
|
tree
2016-07-08
Erik Lindahl
W
ork
a
round compiler is
s
ue with
r
andom te
s
t
commit
|
commitdiff
|
tree
2016-07-08
Szilárd Páll
Add
P
DF metadata
t
o the man
u
al
commit
|
commitdiff
|
tree
2016-07-07
Erik
L
i
ndahl
R
e
duce hwlo
c
&
c
puid test require
m
en
t
s
commit
|
commitdiff
|
tree
2016-07-07
Teemu
Murtola
Change
h
a
n
dling
for missing releng docs
commit
|
commitdiff
|
tree
2016-07-07
Szi
l
árd Páll
Ad
d
user guide in
f
o on CUDA
applic
a
ti
o
n
clock
s
commit
|
commitdiff
|
tree
2016-07-07
Mark
A
b
raham
Fix b
u
il
d
if l
i
bcuda
i
s found but
n
vcc is not
commit
|
commitdiff
|
tree
2016-06-07
Semen Yesyl
e
v
s
kyy
Added manual section
a
b
out emb
e
dding pro
t
eins t
o
membranes
.
commit
|
commitdiff
|
tree
2016-06-05
Szilá
r
d
Páll
Add s
u
pport fo
r
CUDA CC 6
.
0/6
.
1
commit
|
commitdiff
|
tree
2016-06-03
Berk Hess
Handle partia
l
ly frozen and c
o
ns
t
r
a
ined atom
s
commit
|
commitdiff
|
tree
2016-06-02
S
z
ilárd
P
áll
Add env
.
va
r
.
to en
a
b
le OpenCL
ca
c
h
i
ng
commit
|
commitdiff
|
tree
2016-06-02
Szilár
d
Páll
Fix O
p
enCL binary
cache file n
a
me
g
enerati
o
n
commit
|
commitdiff
|
tree
2016-06-02
Roland
S
chulz
F
i
x ICC 1
6
u3 buil
d
commit
|
commitdiff
|
tree
2016-06-02
Patrick Welche
Ensure
IMD inc
l
ude depen
d
encies work
commit
|
commitdiff
|
tree
2016-05-29
Ma
r
k Abrah
a
m
Simplified
and updated O
p
enCL
co
m
pilation
commit
|
commitdiff
|
tree
2016-05-23
B
e
rk Hess
Fix
b
ug in v-rescale thermostat & r
e
plic
a
exchange
commit
|
commitdiff
|
tree
2016-05-10
Erik Lindahl
Fixed
lar
g
e file iss
u
e on 32
-
bit platforms
commit
|
commitdiff
|
tree
2016-05-08
Berk
H
e
ss
Updat
e
mdrun terminatio
n
info
commit
|
commitdiff
|
tree
2016-04-03
Berk Hess
C
o
r
r
ect nrdf for 1
D
/2D systems
commit
|
commitdiff
|
tree
2015-12-24
E
ri
k
Lindahl
Exten
d
ed SIMD, implementation fo
r
IBM Power7/8 VSX
commit
|
commitdiff
|
tree
2015-12-21
Erik Lind
a
hl
Extended SIMD
,
impleme
n
tation for BlueGene/Q
commit
|
commitdiff
|
tree
2015-12-21
Erik Lindahl
Exten
d
ed S
I
MD im
p
lementation for 256-bit AVX and AVX2
commit
|
commitdiff
|
tree
2015-12-16
Erik Lind
a
hl
N
e
x
t
-generat
i
on S
I
MD m
o
d
u
l
e
,
r
eferenc
e
implementation
commit
|
commitdiff
|
tree
2015-10-30
Erik Lindahl
Br
e
ak
d
ependence of group k
e
r
n
els
on
s
imd module
commit
|
commitdiff
|
tree
2015-09-30
Roland Sch
u
lz
R
e
quire
C++11
commit
|
commitdiff
|
tree
2015-08-13
Mark Abraham
Re-enable mu
l
ti-GPU support in OpenCL for thread MPI
commit
|
commitdiff
|
tree
2015-08-05
Erik
L
indahl
Fix PGI compiler fla
g
commit
|
commitdiff
|
tree
2015-07-27
Erik Lindahl
Mov
e
d addit
i
on
a
l gmxl
i
b sources to
C
+
+
commit
|
commitdiff
|
tree
2015-07-26
Mar
k
A
braham
Convert some mdrun utilit
y
code to
C
++
commit
|
commitdiff
|
tree
2015-07-26
Erik Lindahl
Merge branch rele
a
se-5-1
commit
|
commitdiff
|
tree
2015-07-07
E
r
ik L
i
ndahl
Move QMMM source to C++
commit
|
commitdiff
|
tree
2015-07-05
Be
r
k
Hess
F
ix DD DLB state i
s
sue
commit
|
commitdiff
|
tree
2015-06-27
Erik Li
n
d
a
hl
Fix
singl
e
-p
r
ec
.
softcore issue in
4
.
6 branch
commit
|
commitdiff
|
tree
2015-02-20
Eri
k
Lindahl
Famous
q
uot
e
from Col
l
een
McCul
l
ough
commit
|
commitdiff
|
tree
2015-02-20
Erik Lin
d
ahl
Added
t
wo pop-cu
l
tu
r
e q
u
o
t
es from
A
n
dy Warhol
.
commit
|
commitdiff
|
tree
2014-09-20
Eri
k
Lindahl
Fix RelWithDebInfo name bugs, and
use fu
l
l
op
t
imiz
a
tion
.
commit
|
commitdiff
|
tree
2014-09-02
Erik
L
in
d
ahl
Fixed str
i
ng var
e
xpansio
n
in CMake due to C
M
P0053
commit
|
commitdiff
|
tree
2014-08-10
E
rik L
i
ndah
l
Make i
n
ternal B
L
AS/LAPACK mes
s
ages less noisy
commit
|
commitdiff
|
tree
2014-07-28
R
oland Schulz
Add unit
test
for random/Threefry
commit
|
commitdiff
|
tree
2014-07-27
Erik
L
indahl
Fix
selec
t
ion of
x
tc groups
n
ot starting
at ind
e
x
0
commit
|
commitdiff
|
tree
2014-07-11
Erik Lindahl
Make AV
X
2 chec
k
m
ore robust
commit
|
commitdiff
|
tree
2014-06-24
Erik Lindahl
Fixed r
e
cent bug
w
it
h
disp
.
c
orr
.
and vd
w
type=shift
commit
|
commitdiff
|
tree
2014-06-23
Erik
Lindahl
Enable te
r
minus-specific atom
transla
t
ion
commit
|
commitdiff
|
tree
2014-06-22
Eri
k
Lindahl
Make l
o
g
file
o
ptio
n
l
isti
n
g
s
imilar to mdp names
commit
|
commitdiff
|
tree
2014-06-21
Erik Lin
d
a
h
l
Make sure
m
a
sses are copied from termini datab
a
ses
commit
|
commitdiff
|
tree
2014-03-31
Teemu Murtola
Mov
e
so
m
e math headers away
fr
o
m
l
e
g
acyhead
e
r
s/
commit
|
commitdiff
|
tree
2014-03-16
Erik Linda
h
l
Us
e
a
constant instead of
s
i
zeof(in
t
) for SSE2 immediate
.
.
.
commit
|
commitdiff
|
tree
2014-02-01
Erik Lin
d
a
h
l
Us
e
pseudo-rando
m
instead
o
f
ra
n
d
o
m
stream
s
t
o intialize
.
.
.
commit
|
commitdiff
|
tree
2013-01-17
Roland Schu
l
z
Remove unnecessary ICC flags
aff
e
c
t
ing
p
e
rfo
r
man
c
e
commit
|
commitdiff
|
tree
2013-01-10
Erik Lindahl
Fixes SS
E
/A
V
X compilation under Window
s
commit
|
commitdiff
|
tree
2013-01-09
E
rik Li
n
dahl
Added
work-a
r
ound for gcc b
u
g in
A
VX intrin
s
incs form
a
l
.
.
.
commit
|
commitdiff
|
tree
2012-12-30
E
r
ik
Lindahl
Fixed GMXRC so we are not polluting stan
d
ar
d
shell
.
.
.
commit
|
commitdiff
|
tree
2012-12-27
E
r
i
k Lindahl
Fi
x
ed
e
rr
o
r message
for z
w
itterion
resid
u
e
s
commit
|
commitdiff
|
tree
2012-12-20
Erik L
i
nd
a
hl
F
i
x
e
d
AVX25
6
do
u
ble-
p
r
ecision k
e
rnels for gc
c
commit
|
commitdiff
|
tree
2012-11-22
Erik Lindahl
Fix for i
c
c 13 optimiza
t
ion
-
related i
s
s
ue a
n
d TIP4P
.
.
.
commit
|
commitdiff
|
tree
2012-11-22
Erik Lindahl
Imple
m
ented RMS-bas
e
d force tole
r
ance in gmxch
e
c
k
commit
|
commitdiff
|
tree
2012-11-22
Erik
L
i
ndahl
F
ix
e
d LJ-1
4
error in free ene
r
gy
commit
|
commitdiff
|
tree
2012-11-09
E
rik Lindahl
Re
m
oved old
(now unu
s
ed) bluegene kern
e
ls
.
commit
|
commitdiff
|
tree
2012-11-09
E
rik Lindahl
Re
m
oved unu
s
ed
o
ld kernel
generator
commit
|
commitdiff
|
tree
2012-11-09
Erik Lindahl
Removal of stale
Fortran/Power6
kernels
commit
|
commitdiff
|
tree
2012-11-09
Erik L
i
nd
a
hl
R
emova
l
of stale
F
ortran kernels
commit
|
commitdiff
|
tree
2012-11-08
Erik Linda
h
l
Fixed
b
ug in the new switch-modified
i
nteract
i
ons
in
.
.
.
commit
|
commitdiff
|
tree
2012-11-08
Er
i
k Lind
a
hl
Allow rcoulomb=r
l
istlong fo
r
P
M
E wi
t
h nstcalclr=1
commit
|
commitdiff
|
tree
2012-06-21
Erik Li
n
dahl
Fixed gcc inline
a
ssembly issue with PIC an
d
o
l
d
er
.
.
.
commit
|
commitdiff
|
tree
2012-06-16
Erik Lindahl
Ne
w
C
P
U
d
etectio
n
& AV
X
/SSE code, removed ra
w
assembly
.
.
.
commit
|
commitdiff
|
tree
2011-09-13
Erik Lindah
l
Introduced different opt
i
o
ns for pdb2gmx
t
ermini in
t
rodu
c
tio
.
.
.
commit
|
commitdiff
|
tree
2011-09-13
Erik Lindahl
Fixed incorrec
t
io
n
AmberGS fo
r
ce fiel
d
(redmine #7
2
8
)
commit
|
commitdiff
|
tree
2011-05-05
E
r
i
k
Lindah
l
Merge branch 'release-4-5-patches' of gi
t
.
gromacs
.
o
r
g
.
.
.
commit
|
commitdiff
|
tree
2011-05-05
Erik Lindahl
Update doc to cla
r
ify tha
t
Am
b
er nucleic p
a
rams are
.
.
.
commit
|
commitdiff
|
tree
next