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Generalize IForceProvider
2017-06-29
Teemu Murtola
G
e
neralize
I
ForceProvider
commit
|
commitdiff
|
tree
2017-06-15
Szilárd Páll
Al
l
o
w disabli
n
g the
e
xplicit use of C
U
DA textures
commit
|
commitdiff
|
tree
2017-06-14
Mark Abraham
S
i
mplif
y
reporting fr
o
m
i
n
it_g
p
u
commit
|
commitdiff
|
tree
2017-06-13
Eri
k
Lin
d
ahl
More
q
u
otes
commit
|
commitdiff
|
tree
2017-06-07
Vedran Miletić
Document f
l
oating-poi
n
t
arithmetic
commit
|
commitdiff
|
tree
2017-05-29
Szi
l
árd Páll
Quo
t
es are cool, typo-
f
ree
on
e
s are e
v
en "cooler"
commit
|
commitdiff
|
tree
2017-05-27
Mark Abraham
Qu
o
tes from Gottin
g
en workshop
commit
|
commitdiff
|
tree
2017-05-14
Ber
k
He
s
s
Fix bugs in double Sim
d
4 imp
l
e
mentations
commit
|
commitdiff
|
tree
2017-03-19
Erik Lindahl
Use OpenMP up t
o
1
6
thre
a
d
s w
i
t
h AMD Ryzen
commit
|
commitdiff
|
tree
2017-03-19
Erik Lindahl
1
28-
b
it
AVX2 SIMD for AM
D
Ryze
n
commit
|
commitdiff
|
tree
2017-03-19
M
a
r
k
A
b
raham
Fix s
t
ring
h
a
ndling for
g
cc 7
commit
|
commitdiff
|
tree
2017-03-14
Erik Lindahl
Fix gc
c
comp
i
l
es of AVX-512
SIM
D
commit
|
commitdiff
|
tree
2017-02-14
M
a
rk
Abraham
Fix handling of previou
s
v
i
rials
commit
|
commitdiff
|
tree
2017-02-10
Roland Schulz
Remove duplicate AVX
5
12 gather definiti
o
ns
commit
|
commitdiff
|
tree
2017-02-09
Er
i
k Lindahl
Work arou
n
d
f
alse x
l
c-13
.
1
.
5 bug
i
n SIMD test
commit
|
commitdiff
|
tree
2017-02-09
M
ark
A
b
ra
h
am
Rem
o
ve E
S
T_DIST
R
fro
m
s
t
at
e
.
h
commit
|
commitdiff
|
tree
2017-02-09
Mark Abraha
m
E
n
hance warninp
commit
|
commitdiff
|
tree
2017-02-08
R
o
land Sc
h
ulz
AVX512: Use double-
s
i
z
e
d
g
ather for pairs of float
s
commit
|
commitdiff
|
tree
2017-02-07
Ma
r
k Abraham
Int
r
oduced system prepar
a
tio
n
sec
t
ion to user guide
commit
|
commitdiff
|
tree
2017-02-03
David van der
S
p
o
e
l
Fixes
S
EGV in gmx ord
e
r
.
commit
|
commitdiff
|
tree
2017-01-11
Roland
Schulz
Tidy
:
mod
e
rnize
-
use-nullpt
r
commit
|
commitdiff
|
tree
2016-11-03
Roland Schulz
Su
p
ress ICC 16
o
n Wi
n
dows false postives
commit
|
commitdiff
|
tree
2016-10-30
Teemu Mu
r
tola
Support normalizing values
in
K
e
yValueTree
commit
|
commitdiff
|
tree
2016-10-30
Roland
Schu
l
z
Replace qsort/bsearch wi
t
h s
t
d::sort
/
lo
w
er
_
bound
commit
|
commitdiff
|
tree
2016-10-11
M
a
rk Abraha
m
Upda
t
e
for FFTW 3
.
3
.
5
commit
|
commitdiff
|
tree
2016-09-26
David van de
r
Sp
o
el
Fix
e
s issue with R
e
lease b
u
ild in correlation functions
.
commit
|
commitdiff
|
tree
2016-09-18
Ro
l
and Schulz
Fix math-test false posi
t
i
v
e
commit
|
commitdiff
|
tree
2016-09-18
Rola
n
d Sc
h
ulz
Better optimized ICC release flag
s
commit
|
commitdiff
|
tree
2016-09-12
Mark
A
b
r
a
ham
Preliminary clean
u
p of NVM
L
code
commit
|
commitdiff
|
tree
2016-09-12
B
erk Hess
Add const t
o
thread-
M
PI
functions
commit
|
commitdiff
|
tree
2016-09-12
Vedran Mil
e
t
ić
D
ocument wallcycle coun
t
ers and subcounte
r
s
commit
|
commitdiff
|
tree
2016-09-12
Teemu Murtola
Fix various memory
leaks
commit
|
commitdiff
|
tree
2016-07-31
James
Graham
Avoid
b
lank line in
wr
i
ti
n
g inde
x
file
commit
|
commitdiff
|
tree
2016-07-30
Roland Sch
u
lz
U
pdate GCC version
f
o
r
r
efere
n
ce
b
u
i
ld
commit
|
commitdiff
|
tree
2016-07-30
V
edran
M
i
l
et
i
ć
Do
c
ument gmx_cgsort_t and gm
x
_domdec_sort_t structs
commit
|
commitdiff
|
tree
2016-07-09
E
r
ik Li
n
dahl
P
revent fragile use cases of che
c
kpoint appending
commit
|
commitdiff
|
tree
2016-07-08
Erik Lind
a
hl
Update a
f
fi
n
ity c
h
ecki
n
g for Intel compil
e
r
commit
|
commitdiff
|
tree
2016-07-08
Erik Lindahl
Work around co
m
piler is
s
ue wit
h
random test
commit
|
commitdiff
|
tree
2016-07-08
S
zilár
d
Pá
l
l
Add
P
DF metadat
a
t
o
t
he ma
n
ual
commit
|
commitdiff
|
tree
2016-07-07
Erik Lindah
l
Reduce hwloc & cpuid test req
u
irements
commit
|
commitdiff
|
tree
2016-07-07
Teem
u
Murtola
C
h
ange handling f
o
r mi
s
sing releng
docs
commit
|
commitdiff
|
tree
2016-07-07
Szilárd Páll
Add user guide info on CUDA applicat
i
on cl
o
cks
commit
|
commitdiff
|
tree
2016-07-07
Ma
r
k
Abraham
Fix b
u
il
d
if
l
i
bcud
a
is fou
n
d but nvcc
is n
o
t
commit
|
commitdiff
|
tree
2016-06-07
S
eme
n
Yesylevskyy
Added manual
s
ection ab
o
ut em
b
edding protein
s
to memb
r
anes
.
commit
|
commitdiff
|
tree
2016-06-05
Szilárd Páll
A
dd support
fo
r
C
UDA CC 6
.
0/6
.
1
commit
|
commitdiff
|
tree
2016-06-03
Berk
Hess
Handle partially frozen and c
o
n
str
a
ine
d
a
toms
commit
|
commitdiff
|
tree
2016-06-02
S
z
ilárd Páll
Add e
n
v
.
v
a
r
.
to enab
l
e OpenCL caching
commit
|
commitdiff
|
tree
2016-06-02
S
z
i
lárd P
á
ll
Fix
O
p
enCL binary cache
file name
generation
commit
|
commitdiff
|
tree
2016-06-02
Roland Schul
z
Fi
x
ICC 16u3 build
commit
|
commitdiff
|
tree
2016-06-02
Pat
r
ick Welche
Ens
u
r
e
I
M
D includ
e
dependencies work
commit
|
commitdiff
|
tree
2016-05-29
Mark Abraham
Sim
p
l
i
fied and
u
pdated
OpenCL compilation
commit
|
commitdiff
|
tree
2016-05-23
Ber
k
Hess
F
i
x bug in v-rescale thermostat & replica e
x
change
commit
|
commitdiff
|
tree
2016-05-10
Erik Lindahl
Fixed large fi
l
e
i
ssue
o
n 32-
b
i
t pl
a
tforms
commit
|
commitdiff
|
tree
2016-05-08
Ber
k
Hess
Updat
e
mdrun te
r
mination i
n
fo
commit
|
commitdiff
|
tree
2016-04-03
Berk Hess
Correct nrdf for 1D/2D systems
commit
|
commitdiff
|
tree
2015-12-24
Er
i
k
Lindahl
Extended SIMD, implementation for
I
BM Power7
/
8
VSX
commit
|
commitdiff
|
tree
2015-12-21
Erik Lindahl
Extended SIMD, implem
e
ntation
for BlueGen
e
/Q
commit
|
commitdiff
|
tree
2015-12-21
Erik L
i
nda
h
l
Extended S
I
MD implementation for 256-b
i
t AVX and AVX2
commit
|
commitdiff
|
tree
2015-12-16
Eri
k
Linda
h
l
Next
-
generati
o
n SIMD m
o
dule, reference implemen
t
ation
commit
|
commitdiff
|
tree
2015-10-30
Erik
Linda
h
l
Br
e
a
k
dependence of
g
ro
u
p ker
n
e
ls on
s
imd module
commit
|
commitdiff
|
tree
2015-09-30
Roland Schulz
Req
u
ir
e
C
++11
commit
|
commitdiff
|
tree
2015-08-13
Mar
k
Abra
h
am
Re-e
n
abl
e
m
u
lti-GP
U
su
p
port in OpenCL for
threa
d
MPI
commit
|
commitdiff
|
tree
2015-08-05
E
rik
L
indahl
Fix PGI co
m
piler flag
commit
|
commitdiff
|
tree
2015-07-27
Er
i
k Linda
h
l
Moved
additional gmxlib sou
r
c
e
s to C
+
+
commit
|
commitdiff
|
tree
2015-07-26
Mar
k
Abraham
Conv
e
rt some
m
dr
u
n util
i
ty code to C++
commit
|
commitdiff
|
tree
2015-07-26
Erik L
i
ndahl
Me
r
g
e bra
n
ch r
e
lease-5-1
commit
|
commitdiff
|
tree
2015-07-07
Erik
Lindahl
Move QMMM so
u
r
ce to C+
+
commit
|
commitdiff
|
tree
2015-07-05
Berk
H
ess
Fix DD
DLB state issue
commit
|
commitdiff
|
tree
2015-06-27
Erik
L
inda
h
l
F
i
x singl
e
-prec
.
softcore issue in 4
.
6 branch
commit
|
commitdiff
|
tree
2015-02-20
Erik Lindahl
Fa
m
o
u
s
quot
e
f
rom Co
l
leen McCull
o
ugh
commit
|
commitdiff
|
tree
2015-02-20
Erik Lindahl
A
d
ded two
p
o
p
-culture quotes
from And
y
Warhol
.
commit
|
commitdiff
|
tree
2014-09-20
E
rik Lindahl
Fix Rel
W
ith
D
ebInf
o
n
am
e
bug
s
, an
d
use full optimization
.
commit
|
commitdiff
|
tree
2014-09-02
Erik Lindahl
Fixe
d
string var e
x
pansion in CMak
e
due to
C
MP00
5
3
commit
|
commitdiff
|
tree
2014-08-10
Erik Li
n
dahl
Make inter
n
al BLAS/LAPACK m
e
ssages less noisy
commit
|
commitdiff
|
tree
2014-07-28
R
o
land Sch
u
lz
Add u
n
it test for r
a
nd
o
m/Threefry
commit
|
commitdiff
|
tree
2014-07-27
Er
i
k
L
i
nd
a
hl
Fix selection
o
f
xtc
g
r
oups
not starting
a
t index 0
commit
|
commitdiff
|
tree
2014-07-11
Erik Lindahl
Make A
V
X
2 check mor
e
ro
b
ust
commit
|
commitdiff
|
tree
2014-06-24
Erik Lindah
l
Fixed rec
e
nt bug wit
h
disp
.
corr
.
and vdwtype=shift
commit
|
commitdiff
|
tree
2014-06-23
Erik Lindahl
Enable terminus-specific atom transla
t
ion
commit
|
commitdiff
|
tree
2014-06-22
Erik Lindahl
Mak
e
log file o
p
tion
lis
t
ing similar t
o
mdp names
commit
|
commitdiff
|
tree
2014-06-21
Erik
Lindahl
Make s
u
r
e masses
a
re cop
i
ed from termini database
s
commit
|
commitdiff
|
tree
2014-03-31
Tee
m
u Murtola
M
ove some math headers away f
r
o
m legacyheaders/
commit
|
commitdiff
|
tree
2014-03-16
Erik Lin
d
ahl
Use a constant instead of sizeof(int) for SSE2 immediate
.
.
.
commit
|
commitdiff
|
tree
2014-02-01
Erik Lindahl
Use pseudo-
r
an
d
om in
s
tea
d
of random strea
m
s to intialize
.
.
.
commit
|
commitdiff
|
tree
2013-01-17
Rola
n
d
S
chulz
Remove unnecessa
r
y IC
C
fla
g
s affec
t
ing p
e
rf
o
rmance
commit
|
commitdiff
|
tree
2013-01-10
Erik Lindahl
Fixes SSE/AVX compilation
u
nder Wi
n
dows
commit
|
commitdiff
|
tree
2013-01-09
Erik
L
indahl
Added
w
o
rk-ar
o
u
nd
f
or gc
c
b
u
g in
A
VX intrinsincs formal
.
.
.
commit
|
commitdiff
|
tree
2012-12-30
Erik Lindahl
Fixed
G
MXRC so we are no
t
po
l
luting
s
tandard shell
.
.
.
commit
|
commitdiff
|
tree
2012-12-27
Erik Linda
h
l
Fixed error messa
g
e
for zw
i
tter
i
o
n residue
s
commit
|
commitdiff
|
tree
2012-12-20
Erik Lindahl
Fixed AVX256
d
ouble-precision kernels for gcc
commit
|
commitdiff
|
tree
2012-11-22
Erik Lindahl
Fix for icc 13 opt
i
mizati
o
n-related
i
s
sue and TIP4P
.
.
.
commit
|
commitdiff
|
tree
2012-11-22
Er
i
k
Lindahl
Implemented R
M
S-based
f
orce tol
e
rance in gmx
c
heck
commit
|
commitdiff
|
tree
2012-11-22
Erik Lindahl
Fixed LJ-14 error in
fre
e
energy
commit
|
commitdiff
|
tree
2012-11-09
Erik Li
n
d
ahl
Removed old (now unus
e
d) b
l
ueg
e
ne kernels
.
commit
|
commitdiff
|
tree
2012-11-09
Erik Lindahl
Remo
v
ed
u
nused old kernel generato
r
commit
|
commitdiff
|
tree
2012-11-09
Erik Lin
d
ah
l
R
emoval
of stale Fortran/Power6 kernels
commit
|
commitdiff
|
tree
2012-11-09
Erik Lindahl
Remova
l
o
f
stale F
o
r
tran
kernels
commit
|
commitdiff
|
tree
2012-11-08
Erik L
i
ndahl
F
i
xed bug in t
h
e new swi
t
ch-modified interactions
i
n
.
.
.
commit
|
commitdiff
|
tree
2012-11-08
Erik Li
n
d
a
hl
A
l
l
o
w
r
coulom
b
=rlistl
o
ng for PME with nstcalclr=
1
commit
|
commitdiff
|
tree
2012-06-21
Erik
L
ind
a
hl
F
ixed
gcc inline assembly issue with PIC and older
.
.
.
commit
|
commitdiff
|
tree
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