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
Update to TNG v 1.8.1
2017-11-08
Magnus Lundb
o
rg
Update to TNG v 1
.
8
.
1
commit
|
commitdiff
|
tree
2017-09-09
Berk
H
ess
Avoid in
f
in
SIMD double sqrt()
commit
|
commitdiff
|
tree
2017-07-19
M
a
rk Abr
a
ha
m
Improve CMake implementation for GMX_SIMD
commit
|
commitdiff
|
tree
2017-06-29
Teemu
M
urtola
Generalize IFor
c
ePro
v
id
e
r
commit
|
commitdiff
|
tree
2017-06-15
Szilárd Pá
l
l
Allow disabling the
e
xp
l
icit use of CUDA te
x
tures
commit
|
commitdiff
|
tree
2017-06-14
Ma
r
k
A
b
ra
h
am
Si
m
plif
y
reportin
g
fro
m
i
nit_gpu
commit
|
commitdiff
|
tree
2017-06-13
Er
i
k Lindahl
Mo
r
e quotes
commit
|
commitdiff
|
tree
2017-06-07
V
edran Mileti
ć
Docu
m
en
t
floating-p
o
i
n
t arithmetic
commit
|
commitdiff
|
tree
2017-05-29
S
zilárd Páll
Quotes are cool, typo
-
free ones are even "coole
r
"
commit
|
commitdiff
|
tree
2017-05-27
Mark Abraham
Quotes from Gottinge
n
worksho
p
commit
|
commitdiff
|
tree
2017-05-14
B
e
rk Hess
F
i
x bugs in d
o
uble Simd4
i
m
pl
e
mentations
commit
|
commitdiff
|
tree
2017-03-19
E
r
i
k Lindahl
Use Op
e
n
M
P up
t
o 16 thr
e
ads with
A
M
D
Ryzen
commit
|
commitdiff
|
tree
2017-03-19
Erik Lindahl
1
28-bit A
V
X2
S
IMD fo
r
AMD Ryzen
commit
|
commitdiff
|
tree
2017-03-19
Mark
A
braham
Fix str
i
n
g
h
a
n
dling for gcc 7
commit
|
commitdiff
|
tree
2017-03-14
Erik Lindahl
Fix gcc compiles of
A
VX-512 SIM
D
commit
|
commitdiff
|
tree
2017-02-14
Mar
k
Abraham
Fi
x
h
a
ndling
o
f pre
v
i
ous v
i
rials
commit
|
commitdiff
|
tree
2017-02-10
R
oland Schulz
Remove dupl
i
cate
A
VX5
1
2 gather definitio
n
s
commit
|
commitdiff
|
tree
2017-02-09
E
rik Lindahl
Work around f
a
lse xlc-13
.
1
.
5 bu
g
in SIMD test
commit
|
commitdiff
|
tree
2017-02-09
Mark Abraham
Remov
e
EST_DISTR from
s
tate
.
h
commit
|
commitdiff
|
tree
2017-02-09
Mark A
b
raham
Enhance warninp
commit
|
commitdiff
|
tree
2017-02-08
Ro
l
and Schulz
AV
X
512
:
Use double-sized
gathe
r
for pairs
o
f floats
commit
|
commitdiff
|
tree
2017-02-07
Mark
Abraham
I
nt
r
oduce
d
system pre
p
aration section t
o
us
e
r guide
commit
|
commitdiff
|
tree
2017-02-03
David
v
an der
S
po
e
l
Fixes SEGV in gmx order
.
commit
|
commitdiff
|
tree
2017-01-11
Roland Schulz
Tidy: modernize-use-nullp
t
r
commit
|
commitdiff
|
tree
2016-11-03
Rolan
d
Schulz
Supr
e
ss ICC
1
6 on Wi
n
dows f
a
l
s
e
p
ostives
commit
|
commitdiff
|
tree
2016-10-30
Teemu Murtola
Supp
o
rt
n
ormal
i
zing values in KeyValueTree
commit
|
commitdiff
|
tree
2016-10-30
Roland S
c
hul
z
Replace
q
sort/bsearch wit
h
st
d
::sort/lower_bound
commit
|
commitdiff
|
tree
2016-10-11
Mar
k
Ab
r
aham
U
pdate for FFTW
3
.
3
.
5
commit
|
commitdiff
|
tree
2016-09-26
David van der S
p
oel
Fixes issue
w
i
th
Rele
a
se bu
i
ld
in
c
orrelation functions
.
commit
|
commitdiff
|
tree
2016-09-18
R
oland S
c
h
ulz
Fix math-
t
est false pos
i
ti
v
e
commit
|
commitdiff
|
tree
2016-09-18
Rolan
d
S
c
hul
z
Better optim
i
zed ICC release flags
commit
|
commitdiff
|
tree
2016-09-12
Mark
Abraham
Prel
i
minary clean
u
p
of NVML code
commit
|
commitdiff
|
tree
2016-09-12
Berk H
e
ss
Add
cons
t
to thre
a
d-MPI functions
commit
|
commitdiff
|
tree
2016-09-12
V
edran
Milet
i
ć
D
o
cument wal
l
cycle counte
r
s
and subcounters
commit
|
commitdiff
|
tree
2016-09-12
T
e
emu Murtola
F
i
x various memory
leaks
commit
|
commitdiff
|
tree
2016-07-31
Jam
e
s
Graham
Av
o
id blank line in wri
t
ing index file
commit
|
commitdiff
|
tree
2016-07-30
Ro
l
and Schulz
Update GCC ver
s
ion for
r
eference
build
commit
|
commitdiff
|
tree
2016-07-30
Ve
d
ran Miletić
D
o
cument
gm
x
_cgso
r
t_t and gmx_dom
d
e
c_so
r
t_t structs
commit
|
commitdiff
|
tree
2016-07-09
Erik Li
n
da
h
l
P
r
e
vent f
r
agile
use ca
s
es of checkpoint appending
commit
|
commitdiff
|
tree
2016-07-08
Erik Lindahl
Update affinity
c
hecking for Intel compil
e
r
commit
|
commitdiff
|
tree
2016-07-08
Erik
Lindahl
Wo
r
k
a
r
oun
d
compiler
i
ssue w
i
t
h
r
a
n
dom test
commit
|
commitdiff
|
tree
2016-07-08
Szilár
d
Páll
A
d
d PDF m
e
ta
d
ata to
t
h
e
manual
commit
|
commitdiff
|
tree
2016-07-07
Erik Lindahl
Reduce hw
l
oc & cpuid test requirements
commit
|
commitdiff
|
tree
2016-07-07
Teemu Mu
r
t
o
l
a
Change
handling for m
i
s
s
ing releng
d
ocs
commit
|
commitdiff
|
tree
2016-07-07
Szilárd Páll
Add user gu
i
d
e
i
n
fo on CUDA application clocks
commit
|
commitdiff
|
tree
2016-07-07
M
a
rk Abraham
Fix
b
uil
d
i
f
li
b
cu
d
a
is fo
u
nd but nvcc is not
commit
|
commitdiff
|
tree
2016-06-07
Semen Yesyle
v
skyy
Added manua
l
sec
t
ion about
e
mbe
d
ding proteins to membr
a
nes
.
commit
|
commitdiff
|
tree
2016-06-05
Szilárd Páll
Ad
d
su
p
port for CU
D
A
C
C 6
.
0/
6
.
1
commit
|
commitdiff
|
tree
2016-06-03
Be
r
k
Hess
H
andle partiall
y
frozen and constrained ato
m
s
commit
|
commitdiff
|
tree
2016-06-02
Szilárd Páll
Add env
.
var
.
to enable OpenCL cac
h
ing
commit
|
commitdiff
|
tree
2016-06-02
Szi
l
á
r
d Páll
Fix
Op
e
nCL binary ca
c
he file
n
ame generation
commit
|
commitdiff
|
tree
2016-06-02
Roland Sch
u
lz
Fix ICC
16u3
b
uild
commit
|
commitdiff
|
tree
2016-06-02
Patrick Welche
Ensure I
M
D i
n
clude
dependencies w
o
r
k
commit
|
commitdiff
|
tree
2016-05-29
Mark Abraham
Simplified and updated OpenCL com
p
i
lat
i
o
n
commit
|
commitdiff
|
tree
2016-05-23
Berk
H
ess
Fi
x
bug i
n
v-rescale thermostat &
r
epl
i
ca e
x
c
hang
e
commit
|
commitdiff
|
tree
2016-05-10
Erik
L
in
d
ahl
Fi
x
ed larg
e
file issu
e
on 32-bit pl
a
tforms
commit
|
commitdiff
|
tree
2016-05-08
Berk Hess
U
p
date
m
drun ter
m
ination info
commit
|
commitdiff
|
tree
2016-04-03
Berk Hess
Corr
e
ct nrd
f
for 1D/2D
systems
commit
|
commitdiff
|
tree
2015-12-24
Eri
k
Lindahl
E
xten
d
ed S
I
MD,
i
mplement
a
tion for IBM Po
w
er7/8 VSX
commit
|
commitdiff
|
tree
2015-12-21
Erik
Lindahl
Extended SIMD,
i
mplementation for BlueGe
n
e/Q
commit
|
commitdiff
|
tree
2015-12-21
Er
i
k Lind
a
hl
E
x
ten
d
ed SIMD im
p
leme
n
t
at
i
on for 256
-
bit AVX an
d
AV
X
2
commit
|
commitdiff
|
tree
2015-12-16
Erik
L
i
ndahl
Next-generation SIMD
m
o
d
ule,
referen
c
e i
m
plementation
commit
|
commitdiff
|
tree
2015-10-30
Er
i
k Lindahl
Brea
k
d
e
pendence
o
f group ker
n
els on simd
modu
l
e
commit
|
commitdiff
|
tree
2015-09-30
R
o
land
Schulz
Require C++
1
1
commit
|
commitdiff
|
tree
2015-08-13
Mar
k
Abraham
Re-enable multi-GPU
s
u
pport in OpenCL for thread M
P
I
commit
|
commitdiff
|
tree
2015-08-05
Erik
Lindahl
Fix
PGI compiler flag
commit
|
commitdiff
|
tree
2015-07-27
Er
i
k Lindahl
Mo
v
ed ad
d
itio
n
al gmxlib so
u
rces to C++
commit
|
commitdiff
|
tree
2015-07-26
Mark Abraham
Co
n
ve
r
t some
mdrun utility co
d
e
to C++
commit
|
commitdiff
|
tree
2015-07-26
Erik Lindahl
Mer
g
e branch release-5-1
commit
|
commitdiff
|
tree
2015-07-07
Erik L
i
ndahl
Move QMMM s
o
urce to
C++
commit
|
commitdiff
|
tree
2015-07-05
B
erk
H
e
s
s
Fix DD
DLB s
t
a
t
e i
s
sue
commit
|
commitdiff
|
tree
2015-06-27
Erik L
i
ndah
l
Fix si
n
gle-pr
e
c
.
s
oftcore
i
s
sue in 4
.
6
branch
commit
|
commitdiff
|
tree
2015-02-20
Erik Lindahl
Famous quote from Colleen
M
cC
u
llough
commit
|
commitdiff
|
tree
2015-02-20
Erik Li
n
dahl
A
d
de
d
two pop
-
cu
l
ture quotes from Andy War
h
ol
.
commit
|
commitdiff
|
tree
2014-09-20
Eri
k
Linda
h
l
Fix RelWithDebIn
f
o name bugs, a
n
d use full o
p
t
imiz
a
ti
o
n
.
commit
|
commitdiff
|
tree
2014-09-02
Erik Linda
h
l
Fixed strin
g
var
e
xpansion in CMa
k
e due to CMP0053
commit
|
commitdiff
|
tree
2014-08-10
Erik L
i
n
d
ahl
Make
internal B
L
AS
/
LA
P
ACK mess
a
ges less noisy
commit
|
commitdiff
|
tree
2014-07-28
Rolan
d
S
c
hulz
Add uni
t
t
est for ran
d
om/Threefry
commit
|
commitdiff
|
tree
2014-07-27
Erik Lin
d
a
hl
Fix selection of xtc
g
r
o
ups not sta
r
ting at index 0
commit
|
commitdiff
|
tree
2014-07-11
Erik Lindahl
Mak
e
AVX2
c
he
c
k more robust
commit
|
commitdiff
|
tree
2014-06-24
E
r
ik Lindahl
Fixed recent b
u
g with disp
.
c
o
rr
.
and vdwty
p
e=shift
commit
|
commitdiff
|
tree
2014-06-23
Erik Lind
a
h
l
E
n
able terminus-s
p
e
cific atom trans
l
ation
commit
|
commitdiff
|
tree
2014-06-22
Erik Lindahl
M
ake log file option listing simi
l
ar to mdp names
commit
|
commitdiff
|
tree
2014-06-21
Erik Lind
a
hl
Mak
e
sure masses a
r
e co
p
i
e
d
from ter
m
ini databas
e
s
commit
|
commitdiff
|
tree
2014-03-31
Teemu Murto
l
a
Move some math headers a
w
ay fr
o
m legacyheaders/
commit
|
commitdiff
|
tree
2014-03-16
Erik L
i
nd
a
hl
Use a
c
onstant inst
e
a
d
o
f sizeof(int) for
S
SE2 immediate
.
.
.
commit
|
commitdiff
|
tree
2014-02-01
Eri
k
Lindahl
Us
e
pseudo-random instea
d
of random streams to inti
a
li
z
e
.
.
.
commit
|
commitdiff
|
tree
2013-01-17
Rola
n
d Schulz
R
e
mov
e
unn
e
cessary
I
CC flags
affe
c
ting perfor
m
ance
commit
|
commitdiff
|
tree
2013-01-10
Erik Lindahl
Fix
e
s
S
S
E/AVX c
o
mpilat
i
on
under Windows
commit
|
commitdiff
|
tree
2013-01-09
Erik Lindahl
Added work-around for gcc b
u
g
in AV
X
intri
n
s
i
n
c
s
f
orma
l
.
.
.
commit
|
commitdiff
|
tree
2012-12-30
Er
i
k
Lindahl
Fixe
d
G
M
XRC
s
o we a
r
e not
p
o
l
luting standard shell
.
.
.
commit
|
commitdiff
|
tree
2012-12-27
Erik Lindahl
Fixed error message for
z
w
itterion residues
commit
|
commitdiff
|
tree
2012-12-20
Erik Linda
h
l
Fixed AVX2
5
6
doub
l
e-preci
s
ion ker
n
e
l
s for gcc
commit
|
commitdiff
|
tree
2012-11-22
Erik Lindah
l
Fix fo
r
ic
c
13 optimi
z
ation-re
l
ated issue and TIP
4
P
.
.
.
commit
|
commitdiff
|
tree
2012-11-22
Erik Lindahl
I
m
plemented R
M
S
-b
a
se
d
for
c
e tolerance i
n
gmxcheck
commit
|
commitdiff
|
tree
2012-11-22
E
rik Lin
d
ahl
Fixe
d
LJ-14 error
i
n free ene
r
gy
commit
|
commitdiff
|
tree
2012-11-09
Er
i
k Lindahl
R
e
moved old (now
u
nus
e
d) bluegene
ker
n
els
.
commit
|
commitdiff
|
tree
2012-11-09
E
r
i
k L
i
n
d
ah
l
Removed unus
e
d old
k
er
n
el gener
a
to
r
commit
|
commitdiff
|
tree
2012-11-09
E
r
i
k L
i
ndahl
R
emoval of st
a
le Fortran/
P
ower6
k
ernels
commit
|
commitdiff
|
tree
2012-11-09
Erik Lind
a
hl
Remova
l
o
f sta
l
e Fortran kerne
l
s
commit
|
commitdiff
|
tree
next