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 instructions in containers.rst
2020-11-24
Eri
k
Linda
h
l
M
ake s
u
r
e
fre
x
p() returns c
o
r
r
ect for argument
0
.
0
commit
|
commitdiff
|
tree
2020-10-19
Erik Lindah
l
New
Twit
t
er-based
q
uote
commit
|
commitdiff
|
tree
2020-10-07
Erik Lin
d
ahl
New
release, new quotes!
commit
|
commitdiff
|
tree
2020-09-15
Erik Lindahl
Enable
GMX_GPU=S
Y
C
L compiles
commit
|
commitdiff
|
tree
2020-09-15
Erik Lindahl
Fix m
i
n
o
r wa
r
nin
g
s
n
oti
c
ed by Intel c
o
mpilers
commit
|
commitdiff
|
tree
2020-08-20
Erik
L
inda
h
l
Ena
b
l
e CI te
s
t
i
ng of OpenAPI / OpenCL
commit
|
commitdiff
|
tree
2020-08-13
E
r
ik Linda
h
l
CMake SYCL &
In
t
el Op
e
nMP hand
l
ing
commit
|
commitdiff
|
tree
2020-08-04
Erik Linda
h
l
Simplified uniform GPU
s
elect
i
on in
CMake
commit
|
commitdiff
|
tree
2020-06-17
E
r
ik
Lindahl
Simplified uniform G
P
U sel
e
ction in CMake
commit
|
commitdiff
|
tree
2020-06-15
Erik Lindahl
Replace t
r
ivalue opti
o
ns
with plain b
o
oleans
commit
|
commitdiff
|
tree
2020-06-11
Erik Lind
a
h
l
Replace trivalue o
p
tions with plain
b
oole
a
ns
commit
|
commitdiff
|
tree
2020-06-10
Erik Lindahl
Rep
l
ace au
t
o
matic r
d
t
s
cp check
s
with boo
l
ean option
commit
|
commitdiff
|
tree
2020-06-09
E
rik Li
n
dahl
Avoid
using AUTO set
t
ings in
CI
b
ui
l
ds
commit
|
commitdiff
|
tree
2020-06-03
Erik Lindahl
R
emove 'register' storage
c
lass
in clFFT
commit
|
commitdiff
|
tree
2020-05-25
Eri
k
Lindahl
Fix
w
arnings on llvm 1
1
compilers
commit
|
commitdiff
|
tree
2020-01-07
Erik Lindahl
Write TPR bo
d
y
a
s
o
paque XDR
d
a
ta in
big-
e
ndi
a
n format
commit
|
commitdiff
|
tree
2020-01-01
E
r
i
k L
i
ndahl
Add l
i
nk to
p
a
per exp
l
aining GROMOS tw
i
n-r
a
nge issues
.
commit
|
commitdiff
|
tree
2019-12-29
Erik Lindahl
Write TPR
bod
y
a
s
o
paque XDR data
i
n
big-endian format
commit
|
commitdiff
|
tree
2019-11-13
Erik Lindahl
Updated physical cons
t
a
nts t
o
CODATA 2018
commit
|
commitdiff
|
tree
2019-11-06
E
r
i
k
Li
n
d
a
hl
Work around broken Apple comp
i
lers in Mac OS 1
0
.
15
commit
|
commitdiff
|
tree
2019-11-06
Erik Lind
a
hl
Wor
k
a
rou
n
d b
r
oken Ap
p
le compile
r
s
in Mac O
S
10
.
15
commit
|
commitdiff
|
tree
2019-09-13
Erik Lindahl
A
dd rounding
correction to u
n
saf
e
si
m
d
exp te
s
ts too
commit
|
commitdiff
|
tree
2019-09-13
Erik Lindahl
Fix clang tidy warnings
i
n SIMD
c
ode
commit
|
commitdiff
|
tree
2019-09-12
E
r
ik Lindahl
Ad
j
u
s
t
t
est range and fix singleaccuracy t
e
sts
commit
|
commitdiff
|
tree
2019-09-12
Er
i
k
Li
n
dahl
Added S
I
MD
c
brt an
d
invcbrt funct
i
ons
commit
|
commitdiff
|
tree
2019-09-12
E
r
i
k
Lindahl
A
dde
d
S
IMD log2 and pow m
a
th functions
commit
|
commitdiff
|
tree
2019-09-12
Erik Lindahl
Update SIMD math test
s
and improve accuracy
commit
|
commitdiff
|
tree
2019-09-03
Erik Lindahl
F
i
x C
P
U
detec
t
ion a
n
d S
I
MD on
modern Mac/cmake combo
s
commit
|
commitdiff
|
tree
2019-08-30
Er
i
k Lindahl
Fix CPU detection and SIMD on mo
d
ern
Mac/cmake
combos
commit
|
commitdiff
|
tree
2019-08-29
Erik
Lindahl
Some quotes I bump
e
d int
o
last week
commit
|
commitdiff
|
tree
2019-08-23
E
r
ik Lindahl
Def
a
ult to AV
X
2_256
SIMD for
Z
e
n2
commit
|
commitdiff
|
tree
2019-08-20
Erik Lindahl
Avoid using GM
X
_S
I
MD
m
a
cros to detect _mm_pause
(
)
commit
|
commitdiff
|
tree
2019-06-09
Erik Lindahl
M
o
re quotes
commit
|
commitdiff
|
tree
2019-05-16
Erik Lin
d
ahl
Added more
quote
s
commit
|
commitdiff
|
tree
2018-08-14
Er
i
k
Lindahl
Fix SIMD anyTrue bug,
a
nd
a
dd better uni
t
test
commit
|
commitdiff
|
tree
2018-06-06
Eri
k
Lindah
l
Us
e
default CMake pa
t
h var
i
a
bl
e
s
commit
|
commitdiff
|
tree
2018-06-06
Erik L
i
ndahl
Bump GMX_BUILD_OWN_FFT
W
t
o
3
.
3
.
8 to avo
i
d bugs
commit
|
commitdiff
|
tree
2018-01-10
Erik
Lindahl
Impr
o
v
e
pdb
2
gmx for non
s
tandard residue
t
ypes
commit
|
commitdiff
|
tree
2018-01-10
Erik
L
i
n
dahl
Clarifi
e
d gmx rmsf documentation
commit
|
commitdiff
|
tree
2018-01-05
Eri
k
L
indahl
Test that nvcc/host compile
r
combo works
commit
|
commitdiff
|
tree
2018-01-05
Er
i
k
Lin
d
ah
l
Mak
e
TNG wri
t
ing w
o
rk with multiple i
d
en
t
ical steps
commit
|
commitdiff
|
tree
2018-01-05
Er
i
k
Lindahl
Add AVX
_
512
a
n
d
KNC symbols to
FFTW SIMD tes
t
commit
|
commitdiff
|
tree
2018-01-04
Erik L
i
nd
a
hl
Improve frame
t
ime/step
h
andl
i
ng in t
r
jc
o
nv
commit
|
commitdiff
|
tree
2018-01-04
E
r
ik Li
n
dahl
Imp
l
ement changes
for CMake
policy 0068
commit
|
commitdiff
|
tree
2018-01-03
E
rik Lindahl
Fix trjconv
f
or tdump<frame timestep
commit
|
commitdiff
|
tree
2018-01-03
E
r
i
k
L
indahl
Fix i
n
d
ex er
r
or in
gmx chi
commit
|
commitdiff
|
tree
2018-01-03
Er
i
k L
i
n
dahl
Fix complex
i
ty for
l
arge
e
x
clusion ord
e
rs
commit
|
commitdiff
|
tree
2018-01-03
Erik Lindahl
D
on't allow m
u
ltiple energy group
s
fo
r
GPU runs
commit
|
commitdiff
|
tree
2018-01-03
Erik Li
n
dahl
Remove du
p
lication
s
i
n GMXLIB search
paths
commit
|
commitdiff
|
tree
2018-01-03
Erik
L
indahl
Avoid FTZ t
r
i
ggering s
i
md test failu
r
es
commit
|
commitdiff
|
tree
2018-01-02
Erik L
i
ndahl
Document re
q
uir
e
d posi
t
ion
restra
i
nt files
commit
|
commitdiff
|
tree
2018-01-02
Erik Lind
a
hl
A
l
low empty lines i
n
hdb f
i
les
commit
|
commitdiff
|
tree
2018-01-02
Erik L
i
n
d
ahl
Fix
OpenCL
c
om
p
iles on Mac
OS
commit
|
commitdiff
|
tree
2018-01-02
Erik Lindahl
Im
p
rove manual from comment
s
by Ga
n
g Liu
commit
|
commitdiff
|
tree
2018-01-02
Eri
k
Lindahl
Make
it explicit t
h
at time
units
a
pply to
beg
i
n/end
.
.
.
commit
|
commitdiff
|
tree
2018-01-02
E
r
ik L
i
ndahl
Don't require
m
a
t
c
h
ing
n
ames between rtp and tdb files
commit
|
commitdiff
|
tree
2018-01-02
Erik Lindahl
Don't write reference pu
l
l
gr
o
up 0 to log
commit
|
commitdiff
|
tree
2018-01-01
Erik Lindahl
Fix gmx de
n
sity for non-m
a
ss
c
alculations
commit
|
commitdiff
|
tree
2018-01-01
Erik
L
indahl
Clarify XTC
error m
e
s
s
age
commit
|
commitdiff
|
tree
2017-12-26
Er
i
k L
i
n
d
ahl
Fix bui
l
ds on AR
M
&
clarify
(
ARM) GPU support
commit
|
commitdiff
|
tree
2017-12-19
Erik Lindahl
Use
reduced default tol
e
ra
n
ces for tpx com
p
arison
commit
|
commitdiff
|
tree
2017-12-14
Erik Lindahl
Work aroun
d
AVX-512 issues
in gc
c
-5
.
4 a
n
d 7
.
1
commit
|
commitdiff
|
tree
2017-12-14
Erik
Lindahl
Fix PBC error in gm
x
_sp
a
tial
commit
|
commitdiff
|
tree
2017-12-12
Erik Lindahl
D
o
cumented power spectr
u
m
to gmx
v
elacc
commit
|
commitdiff
|
tree
2017-12-12
Erik Lin
d
a
h
l
Require TPR file for gmx
c
l
uster
commit
|
commitdiff
|
tree
2017-12-12
Eri
k
L
i
ndah
l
Di
s
allow
ascii format
s
for gmx trjcat
commit
|
commitdiff
|
tree
2017-12-11
Erik
Linda
h
l
Remove dup
l
icated li
n
es fr
o
m OPLS ff
b
onded
.
i
t
p
commit
|
commitdiff
|
tree
2017-12-11
Erik Linda
h
l
Don't wa
r
n about NVML clock
s
t
h
a
t
are at max
commit
|
commitdiff
|
tree
2017-12-10
Eri
k
Lindahl
Rever
t
"Disable default-on NVML support in CMake
"
commit
|
commitdiff
|
tree
2017-12-07
Erik Lindahl
A
dded co
o
l quote from Viveca'
s
d
efens
e
commit
|
commitdiff
|
tree
2017-12-04
Er
i
k Lindahl
Fix
compilation issues for
A
V
X-512
commit
|
commitdiff
|
tree
2017-11-28
E
ri
k
Lindahl
Fix AVX-512 SIMD test
for C
commit
|
commitdiff
|
tree
2017-11-28
Erik Li
n
dahl
Impro
v
e status messages for
S
I
MD checks
commit
|
commitdiff
|
tree
2017-11-27
Erik Lindahl
Test more
A
VX-512F instru
c
tions before enabling
s
u
p
port
commit
|
commitdiff
|
tree
2017-11-24
Erik
L
i
ndahl
Dete
c
t AVX-512 FMA units to c
h
oose best SIM
D
commit
|
commitdiff
|
tree
2017-11-21
E
rik
L
indahl
Se
p
arate SIMD fla
g
detection
f
r
o
m manag
e
ment
commit
|
commitdiff
|
tree
2017-11-12
Erik Lindahl
Only
i
ssue FF
T
warning m
e
ssages on
c
hanges
commit
|
commitdiff
|
tree
2017-09-12
Erik
L
indahl
Impr
o
ve ac
c
uracy
o
f
S
IMD
exp for s
m
all args
commit
|
commitdiff
|
tree
2017-09-04
Erik Lindahl
More SIMD math ar
g
ument
c
hecki
n
g, ad
d
ed unsafe optio
n
s
commit
|
commitdiff
|
tree
2017-08-28
E
r
i
k
L
indahl
Imp
r
ove
d
SIMD test da
t
a
t
o
use
all bit
s
commit
|
commitdiff
|
tree
2017-06-26
Erik Lind
a
hl
Fi
x
ARM NEON simd deb
u
g build
s
commit
|
commitdiff
|
tree
2017-06-13
Erik Lindahl
More
qu
o
tes
commit
|
commitdiff
|
tree
2017-05-23
Erik Lindahl
Updated coo
l
quotes
commit
|
commitdiff
|
tree
2017-04-17
E
r
ik Lin
d
ahl
Fi
x
ed AVX-5
1
2F compiler flags
commit
|
commitdiff
|
tree
2017-03-19
Erik L
i
ndah
l
Use OpenMP up to
1
6
t
hreads with AMD Ryz
e
n
commit
|
commitdiff
|
tree
2017-03-19
Erik Lindahl
128
-
bit
A
VX2 SIMD fo
r
AMD
R
yzen
commit
|
commitdiff
|
tree
2017-03-14
E
r
ik L
i
n
dahl
Fix gcc compiles of AVX-512 S
I
MD
commit
|
commitdiff
|
tree
2017-02-09
Erik Lin
d
ahl
Wor
k
aro
u
n
d
f
a
l
s
e
x
l
c-1
3
.
1
.
5
bug in S
I
MD test
commit
|
commitdiff
|
tree
2016-10-17
Erik Lindahl
New
c
l
a
s
s
e
s
for spline
i
nter
p
olation tables
commit
|
commitdiff
|
tree
2016-09-07
Erik Lindahl
B
u
m
p oldest c
m
ak
e
, compiler and CUDA
version
s
required
commit
|
commitdiff
|
tree
2016-08-05
Erik Linda
h
l
Fix proper rela
t
ive tolerance checking
i
n te
s
tutils
commit
|
commitdiff
|
tree
2016-07-11
Erik Lindahl
Fix membed with p
a
rtial revert of 29943f
commit
|
commitdiff
|
tree
2016-07-09
Erik Lind
a
h
l
Ha
r
dware
detection clean-up and pre/post-processing
commit
|
commitdiff
|
tree
2016-07-09
E
r
ik
L
indahl
Prev
e
n
t
fragi
l
e use
c
ases of
c
hec
k
poi
n
t appendin
g
commit
|
commitdiff
|
tree
2016-07-08
E
r
ik Lindahl
Update
affinity c
h
ecking for Intel compi
l
er
commit
|
commitdiff
|
tree
2016-07-08
Erik Lindahl
Add detecti
o
n
for
A
RMv7 c
y
cl
e
counter support
commit
|
commitdiff
|
tree
2016-07-08
E
r
ik
Lindahl
Work a
r
ound compiler issue with random
test
commit
|
commitdiff
|
tree
2016-07-07
Erik Lindahl
Redu
c
e hwloc &
c
puid test requirem
e
n
t
s
commit
|
commitdiff
|
tree
2016-06-08
Er
i
k
L
indahl
Disable static libcudart
o
n OS X
commit
|
commitdiff
|
tree
2016-06-04
Erik Lindah
l
C
heck
n
umber of items
read in mdp
statements
commit
|
commitdiff
|
tree
next