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Fix duplicate warning
2018-01-03
Mark Abraham
F
i
x
dupl
i
c
a
te warnin
g
commit
|
commitdiff
|
tree
2018-01-03
Erik Lind
a
hl
Don't
a
l
low
m
u
l
t
i
pl
e
energy group
s
for GP
U
runs
commit
|
commitdiff
|
tree
2018-01-02
Erik Lin
d
a
h
l
D
ocumen
t
req
u
ired position
r
estraint
files
commit
|
commitdiff
|
tree
2018-01-02
Eri
k
Lindahl
Allow empt
y
l
ines
i
n hd
b
f
i
l
es
commit
|
commitdiff
|
tree
2018-01-02
Mark
A
b
raham
Fix membed by ca
l
ling the
p
r
o
per mtop
f
inaliz
a
tion
.
.
.
commit
|
commitdiff
|
tree
2018-01-01
Erik Lindahl
Cl
a
rify XTC erro
r
m
e
s
sage
commit
|
commitdiff
|
tree
2017-12-29
Mark Abraham
Separate canDe
t
e
c
tGpus and findGpus futher, and fix
.
.
.
commit
|
commitdiff
|
tree
2017-12-28
Roland S
c
hulz
R
e
place GMX_ALIG
N
ED with a
l
igna
s
and SIM
D
a
lign
m
e
nt
.
.
.
commit
|
commitdiff
|
tree
2017-12-20
Aleksei Iu
p
inov
Remove p
o
t
e
ntially wrong "
p
er
use
r
request" n
o
te from
.
.
.
commit
|
commitdiff
|
tree
2017-12-15
Ro
l
and S
c
hulz
Remove
i
nco
r
rec
t
/misleading OpenMP messag
e
commit
|
commitdiff
|
tree
2017-12-15
Roland Schulz
Revert "Use tab
l
e Ewald
f
or Skylake"
commit
|
commitdiff
|
tree
2017-12-15
Mark Abraham
M
a
ke O
p
enCL im
p
lementati
o
n
of
g
pu_utils tests con
f
orm
commit
|
commitdiff
|
tree
2017-12-14
Mark Ab
r
aham
Avo
i
d confusing message at end of non-dyn
a
mica
l
r
u
ns
commit
|
commitdiff
|
tree
2017-12-14
Mark Abraham
Fix return
v
a
l
ues of frame-reading funct
i
o
ns
commit
|
commitdiff
|
tree
2017-12-14
Mar
k
Abraha
m
Make AVX-512
C
Make d
e
tction wor
k
commit
|
commitdiff
|
tree
2017-12-14
P
aul Bauer
Remove P
B
C
b
efor
e
generating TPR with
g
roup
sch
e
me
commit
|
commitdiff
|
tree
2017-12-14
Rolan
d
Schulz
Simplify
CMAP loo
p
commit
|
commitdiff
|
tree
2017-12-14
E
r
ik Lindahl
W
ork
around
AVX-5
1
2 issues i
n
gcc-5
.
4 and 7
.
1
commit
|
commitdiff
|
tree
2017-12-12
Erik
Lindahl
Doc
u
mented p
o
wer
s
pectrum to
g
m
x
velac
c
commit
|
commitdiff
|
tree
2017-12-12
Berk He
s
s
Check for large energ
y
at
f
irst step
commit
|
commitdiff
|
tree
2017-12-12
Berk He
s
s
Avoid yellin
g
about thread pinn
i
ng t
w
i
c
e
commit
|
commitdiff
|
tree
2017-12-11
Mark Abraham
Leave N
V
ML use off
by default
commit
|
commitdiff
|
tree
2017-12-11
Mar
k
A
b
raham
C
heck for
G
PU
d
et
e
c
tion support befor
e
det
e
c
t
ing
commit
|
commitdiff
|
tree
2017-12-11
M
ark
Abraham
Avoid signed-overflow wa
r
ning with gcc
7
commit
|
commitdiff
|
tree
2017-12-11
Mark Abraham
R
e
m
ove
SIM
D
shift
operator
s
commit
|
commitdiff
|
tree
2017-12-10
Be
r
k Hess
Rem
o
ve SIMD warnin
g
f
o
r AMD Z
e
n
commit
|
commitdiff
|
tree
2017-12-10
Be
r
k
H
ess
Tone down n
o
te about
not pinning threads
commit
|
commitdiff
|
tree
2017-12-10
S
zi
l
árd
Páll
Disable d
e
fa
u
lt-on N
V
ML support
i
n
CMake
commit
|
commitdiff
|
tree
2017-12-07
Rola
n
d
Schulz
F
ix C++11 lib
r
ary check's thread depe
n
den
c
y
commit
|
commitdiff
|
tree
2017-12-03
Berk H
e
ss
Clear vs
i
te velocities for simple in
t
egrators
commit
|
commitdiff
|
tree
2017-12-03
Mark Abraham
Fix ff
t
5d pinning
commit
|
commitdiff
|
tree
2017-12-02
Berk He
s
s
Avoid assertion fai
l
u
re in AWH
commit
|
commitdiff
|
tree
2017-11-29
Berk Hess
Change
t
h
e
GPU SMT
c
ut-off to q
u
a
drat
i
c
commit
|
commitdiff
|
tree
2017-11-28
Eri
k
Lin
d
ahl
Fi
x
AVX-512 SIMD test for C
commit
|
commitdiff
|
tree
2017-11-27
Aleksei
I
upinov
Do not force
s
epar
a
te
P
ME
r
ank to
r
e
compu
t
e reciprocal
.
.
.
commit
|
commitdiff
|
tree
2017-11-27
Eri
k
Li
n
d
ahl
T
e
st m
o
re AV
X
-512
F
instructions
b
e
f
ore enabling
s
upport
commit
|
commitdiff
|
tree
2017-11-24
E
ri
k
L
i
nda
h
l
D
e
t
ect AVX-5
1
2
FMA units to cho
o
se bes
t
SIMD
commit
|
commitdiff
|
tree
2017-11-24
B
e
r
k Hess
L
i
mit SMT
with PME on
GPU
commit
|
commitdiff
|
tree
2017-11-20
Viveca
L
indahl
Add reading and writing
t
o AWH modu
l
e
commit
|
commitdiff
|
tree
2017-11-20
Mark Abraham
F
ix
n
i
ghtly m
a
trix config
commit
|
commitdiff
|
tree
2017-11-19
Berk Hess
A
d
d
SIMD
fo
r
AWH
commit
|
commitdiff
|
tree
2017-11-18
Mag
n
us Lundborg
Added Magnus Lundborg as
c
ontrib
u
tor in the m
a
n
ual
.
commit
|
commitdiff
|
tree
2017-11-18
Aleksei Iupinov
Asynch
r
ono
u
s
CUDA
t
ransfe
r
s are assert
e
d to alwa
y
s
.
.
.
commit
|
commitdiff
|
tree
2017-11-10
Rola
n
d Schulz
Re
v
ert "Use
-
ma
v
x
2
-mfma instead of -mar
c
h w
i
th A
V
X
2"
commit
|
commitdiff
|
tree
2017-11-08
Rolan
d
Schulz
F
i
x
s
calar b
l
e
nd
commit
|
commitdiff
|
tree
2017-11-08
Magnus
Lundborg
Update t
o
TNG
v 1
.
8
.
1
commit
|
commitdiff
|
tree
2017-09-09
Be
r
k Hes
s
Avoid in
f
in S
I
MD d
o
uble
sqrt()
commit
|
commitdiff
|
tree
2017-07-19
M
a
rk Abraham
Improve CMake
i
mple
m
entat
i
on for GMX
_
SIMD
commit
|
commitdiff
|
tree
2017-06-29
Teemu Murtola
Genera
l
ize IForceProvi
d
er
commit
|
commitdiff
|
tree
2017-06-15
Szilá
r
d Pál
l
Allow disab
l
ing the explicit us
e
of
C
U
D
A
texture
s
commit
|
commitdiff
|
tree
2017-06-14
Mark
A
braham
Sim
p
l
if
y
repo
r
ting from in
i
t
_
g
p
u
commit
|
commitdiff
|
tree
2017-06-13
Erik
L
i
nda
h
l
M
o
r
e
quo
t
es
commit
|
commitdiff
|
tree
2017-06-07
Vedran Miletić
Document
floating-point ari
t
hmetic
commit
|
commitdiff
|
tree
2017-05-29
Szil
á
rd Pá
l
l
Quotes are cool, typo
-
free ones are even "
c
ooler"
commit
|
commitdiff
|
tree
2017-05-27
Mark Ab
r
aham
Quote
s
from Gott
i
ngen wor
k
shop
commit
|
commitdiff
|
tree
2017-05-14
Be
r
k Hes
s
Fix bugs
i
n
double Simd4 i
m
plem
e
ntations
commit
|
commitdiff
|
tree
2017-03-19
Erik Lindahl
Use OpenMP up to
1
6 threads with
A
M
D Ryzen
commit
|
commitdiff
|
tree
2017-03-19
Erik Lindahl
128
-
b
it AVX2 SIMD for AMD
R
yze
n
commit
|
commitdiff
|
tree
2017-03-19
Mark
A
bra
h
am
Fix string handling for gcc 7
commit
|
commitdiff
|
tree
2017-03-14
Erik Lin
d
ahl
Fix gcc compi
l
es of AVX-512 SI
M
D
commit
|
commitdiff
|
tree
2017-02-14
Mark Abraham
Fix
ha
n
dlin
g
of previous virials
commit
|
commitdiff
|
tree
2017-02-10
R
oland Schu
l
z
Remove duplicate
A
V
X
5
12 g
a
ther def
i
nitions
commit
|
commitdiff
|
tree
2017-02-09
E
r
ik Lindahl
W
ork
a
ro
u
nd false xlc-13
.
1
.
5 bug in SIMD test
commit
|
commitdiff
|
tree
2017-02-09
M
ark Ab
r
aham
Remove E
S
T_
D
ISTR
from s
t
ate
.
h
commit
|
commitdiff
|
tree
2017-02-09
M
a
rk Abra
h
a
m
Enhance warninp
commit
|
commitdiff
|
tree
2017-02-08
Roland Schulz
A
VX512:
U
se double-sized gather fo
r
pai
r
s of flo
a
ts
commit
|
commitdiff
|
tree
2017-02-07
Mark Abraham
Introd
u
ced system
p
r
e
par
a
tion
section
t
o user guide
commit
|
commitdiff
|
tree
2017-02-03
David van
der
S
p
oel
Fixes SEGV in gmx order
.
commit
|
commitdiff
|
tree
2017-01-11
Rol
a
nd
S
chulz
Tidy
:
m
o
der
n
ize-u
s
e-nullptr
commit
|
commitdiff
|
tree
2016-11-03
Roland Schulz
Su
p
ress ICC 16
o
n Windows fals
e
po
s
t
iv
e
s
commit
|
commitdiff
|
tree
2016-10-30
T
eemu Murtola
S
u
pport
n
or
m
alizi
n
g values in KeyValue
T
ree
commit
|
commitdiff
|
tree
2016-10-30
Roland
S
c
h
u
lz
R
e
place
q
s
ort/bsearch
w
i
th s
t
d::sor
t
/
l
ower_boun
d
commit
|
commitdiff
|
tree
2016-10-11
Mark Abraham
U
p
date
f
or FF
T
W 3
.
3
.
5
commit
|
commitdiff
|
tree
2016-09-26
David
v
an der Spoel
Fixes issue with Release b
u
il
d
in co
r
relat
i
on f
u
nctions
.
commit
|
commitdiff
|
tree
2016-09-18
Roland S
c
hulz
Fix
mat
h
-test false
posit
i
ve
commit
|
commitdiff
|
tree
2016-09-18
Roland Schul
z
Better optimi
z
ed ICC release
flags
commit
|
commitdiff
|
tree
2016-09-12
Mark Abr
a
ham
Prelim
i
nary
clean
up
of NVML
c
ode
commit
|
commitdiff
|
tree
2016-09-12
Berk
H
ess
Ad
d
con
s
t t
o
thread-MPI functions
commit
|
commitdiff
|
tree
2016-09-12
V
edran Miletić
D
o
cum
e
n
t
wallcycle co
u
nters and subcoun
t
ers
commit
|
commitdiff
|
tree
2016-09-12
Teem
u
Murto
l
a
Fix vari
o
us memory leaks
commit
|
commitdiff
|
tree
2016-07-31
J
a
mes Gr
a
ham
Avoi
d
blank line in writin
g
index file
commit
|
commitdiff
|
tree
2016-07-30
Ro
l
a
n
d Schu
l
z
Updat
e
GCC version for
re
f
erence build
commit
|
commitdiff
|
tree
2016-07-30
Vedran
M
iletić
Docume
n
t gm
x
_
c
gsor
t
_t a
n
d gmx_domdec_s
o
r
t_t stru
c
ts
commit
|
commitdiff
|
tree
2016-07-09
Erik L
i
ndahl
Preve
n
t fragile use ca
s
es of checkpoint appending
commit
|
commitdiff
|
tree
2016-07-08
Erik L
i
nd
a
hl
Upd
a
te aff
i
ni
t
y checking for I
n
t
el c
o
m
piler
commit
|
commitdiff
|
tree
2016-07-08
Erik Lindah
l
Work
a
round comp
i
ler issue with rand
o
m
t
est
commit
|
commitdiff
|
tree
2016-07-08
Szilár
d
Páll
Add PDF meta
d
ata to the manual
commit
|
commitdiff
|
tree
2016-07-07
Er
i
k
L
indahl
R
e
d
uce hwloc & cpuid test requirements
commit
|
commitdiff
|
tree
2016-07-07
T
e
em
u
Murtola
C
h
a
n
ge handli
n
g
f
or
m
issing
r
eleng docs
commit
|
commitdiff
|
tree
2016-07-07
Sz
i
lárd Páll
Add u
s
er guide info
o
n
CUDA applic
a
tion clocks
commit
|
commitdiff
|
tree
2016-07-07
Mark
A
braham
F
ix build
if
l
ibcuda
is found
but
nvcc i
s
not
commit
|
commitdiff
|
tree
2016-06-07
Semen Yesylev
s
kyy
Added manua
l
se
c
tion ab
o
ut embedding proteins to membr
a
n
es
.
commit
|
commitdiff
|
tree
2016-06-05
Szilárd Páll
Add
s
upport
for CUDA CC 6
.
0/6
.
1
commit
|
commitdiff
|
tree
2016-06-03
Berk Hess
Handle partial
l
y frozen an
d
constrai
n
e
d atoms
commit
|
commitdiff
|
tree
2016-06-02
Szilárd
Páll
Add env
.
var
.
t
o enable Ope
n
CL cachin
g
commit
|
commitdiff
|
tree
2016-06-02
S
zilár
d
Páll
Fix O
p
enCL binary cac
h
e
file name generation
commit
|
commitdiff
|
tree
2016-06-02
R
ol
a
nd Sch
u
l
z
Fix ICC 1
6
u3
b
u
ild
commit
|
commitdiff
|
tree
2016-06-02
P
atrick Welche
Ensure IMD include dependencies work
commit
|
commitdiff
|
tree
2016-05-29
Ma
r
k
A
b
raham
S
i
mplified an
d
upd
a
ted OpenCL compi
l
a
t
ion
commit
|
commitdiff
|
tree
2016-05-23
Berk Hess
Fix bug in v-rescale thermostat & repli
c
a excha
n
ge
commit
|
commitdiff
|
tree
next