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Added Magnus Lundborg as contributor in the manual.
2017-11-18
Magn
u
s Lu
n
dborg
Added Magnus Lundborg
a
s contributor in the manual
.
commit
|
commitdiff
|
tree
2017-11-18
Alek
s
ei Iupin
o
v
Async
h
ro
n
ou
s
CUD
A
transfers are asserted to alway
s
.
.
.
commit
|
commitdiff
|
tree
2017-11-10
R
oland
Sc
h
u
l
z
Revert "Use -mavx
2
-mfma inste
a
d o
f
-march with AVX2"
commit
|
commitdiff
|
tree
2017-11-08
Rol
a
nd
S
chulz
Fix scalar bl
e
nd
commit
|
commitdiff
|
tree
2017-11-08
M
ag
n
us Lundborg
Update
to TNG
v
1
.
8
.
1
commit
|
commitdiff
|
tree
2017-09-09
Berk Hess
Avoid in
f
i
n SIMD
double s
q
rt
(
)
commit
|
commitdiff
|
tree
2017-07-19
Ma
r
k A
b
raham
Improve CMa
k
e impl
e
mentation for GM
X
_SIMD
commit
|
commitdiff
|
tree
2017-06-29
Teemu Murtola
G
e
ne
r
alize IFor
c
eProv
i
der
commit
|
commitdiff
|
tree
2017-06-15
S
zilárd Páll
Allow d
i
sabling the e
x
plicit use of
CUDA textures
commit
|
commitdiff
|
tree
2017-06-14
Ma
r
k Abraha
m
Si
m
plify reporting from init_g
p
u
commit
|
commitdiff
|
tree
2017-06-13
Erik Lindah
l
M
o
r
e quotes
commit
|
commitdiff
|
tree
2017-06-07
Ved
r
an
Milet
i
ć
Document
f
l
oating-point arithmetic
commit
|
commitdiff
|
tree
2017-05-29
Sz
i
lárd
Pá
l
l
Qu
o
tes are cool, typo-f
r
e
e o
n
e
s
a
re even "coo
l
er
"
commit
|
commitdiff
|
tree
2017-05-27
Mark Abraha
m
Quotes from G
o
tting
e
n w
o
rkshop
commit
|
commitdiff
|
tree
2017-05-14
B
e
rk Hess
Fix bugs in
double Simd4 implement
a
tions
commit
|
commitdiff
|
tree
2017-03-19
E
r
ik L
i
nda
h
l
Use OpenMP up
t
o 1
6
th
r
eads w
i
th A
M
D
Ryzen
commit
|
commitdiff
|
tree
2017-03-19
Erik
L
indahl
128-bit AVX2 SIMD for
A
MD R
y
zen
commit
|
commitdiff
|
tree
2017-03-19
Mark Abraham
Fix string
h
andl
i
ng for gc
c
7
commit
|
commitdiff
|
tree
2017-03-14
E
r
i
k Lin
d
a
hl
Fix gcc compil
e
s of AVX-512
S
IMD
commit
|
commitdiff
|
tree
2017-02-14
Mark
Abra
h
am
Fix
handling of previous virials
commit
|
commitdiff
|
tree
2017-02-10
Ro
l
and
Schulz
Remove duplic
a
t
e AVX512 g
a
t
he
r
definitio
n
s
commit
|
commitdiff
|
tree
2017-02-09
Erik Lindahl
Work a
r
ound fa
l
se xlc-13
.
1
.
5 bug in SIMD test
commit
|
commitdiff
|
tree
2017-02-09
M
ark Abraham
Remove E
S
T_DIST
R
from state
.
h
commit
|
commitdiff
|
tree
2017-02-09
Mark Abraham
Enhance
warninp
commit
|
commitdiff
|
tree
2017-02-08
Ro
l
and Sc
h
ulz
AV
X
512: Use d
o
ub
l
e-si
z
ed gather
f
o
r pai
r
s
of floats
commit
|
commitdiff
|
tree
2017-02-07
Mar
k
Abra
h
am
Introduced system prepa
r
ation section to us
e
r guide
commit
|
commitdiff
|
tree
2017-02-03
D
a
vid
v
an der Spoe
l
Fixes
S
EGV
i
n gmx ord
e
r
.
commit
|
commitdiff
|
tree
2017-01-11
R
o
land Sc
h
ulz
Tidy: modernize-use-n
u
ll
p
tr
commit
|
commitdiff
|
tree
2016-11-03
Roland S
c
h
ulz
Sup
r
es
s
ICC 16 on Windo
w
s false
p
o
s
tives
commit
|
commitdiff
|
tree
2016-10-30
Teemu M
u
rt
o
la
Sup
p
ort norma
l
i
zing values
in KeyValueT
r
ee
commit
|
commitdiff
|
tree
2016-10-30
R
o
land Schu
l
z
Re
p
lace qsort/b
s
earch
with s
t
d::s
o
rt/
l
ower_bound
commit
|
commitdiff
|
tree
2016-10-11
Mark Abraham
U
p
date for FFTW 3
.
3
.
5
commit
|
commitdiff
|
tree
2016-09-26
David van der Spoel
Fixes
i
ssue with R
e
lea
s
e
build in c
o
rre
l
ation function
s
.
commit
|
commitdiff
|
tree
2016-09-18
Roland Schu
l
z
Fix math-test
f
a
l
se positive
commit
|
commitdiff
|
tree
2016-09-18
Roland Schulz
Better opti
m
i
zed ICC release flags
commit
|
commitdiff
|
tree
2016-09-12
Mark A
b
raham
Preliminary clean up of NVML
code
commit
|
commitdiff
|
tree
2016-09-12
Berk H
e
ss
A
dd const to thread-MPI f
u
nc
t
i
o
ns
commit
|
commitdiff
|
tree
2016-09-12
Vedra
n
M
i
letić
Doc
u
me
n
t w
a
l
l
cycle counters and subcoun
t
ers
commit
|
commitdiff
|
tree
2016-09-12
Teemu Murtola
Fi
x
various m
e
m
ory leaks
commit
|
commitdiff
|
tree
2016-07-31
James Graha
m
A
v
o
i
d bla
n
k line in writ
i
ng inde
x
file
commit
|
commitdiff
|
tree
2016-07-30
Ro
l
and S
c
hulz
Update GCC version
for referen
c
e build
commit
|
commitdiff
|
tree
2016-07-30
Vedran
Miletić
D
o
cument
gmx_cg
s
ort_t and gmx
_
domdec_sort
_
t
s
tructs
commit
|
commitdiff
|
tree
2016-07-09
Erik Lin
d
a
h
l
Prevent fragile
use cases of c
h
e
c
kpoint appending
commit
|
commitdiff
|
tree
2016-07-08
Erik Lindahl
Update affinity checking for Intel com
p
iler
commit
|
commitdiff
|
tree
2016-07-08
Erik
L
indahl
W
o
rk arou
n
d
compiler issu
e
with random test
commit
|
commitdiff
|
tree
2016-07-08
S
zilárd Páll
Add
P
DF
meta
d
ata to the
m
a
n
ual
commit
|
commitdiff
|
tree
2016-07-07
E
rik Lindahl
Reduce hw
l
oc & cpuid t
e
st req
u
irements
commit
|
commitdiff
|
tree
2016-07-07
Teemu Murtola
Ch
a
nge
h
andlin
g
f
o
r missi
n
g releng docs
commit
|
commitdiff
|
tree
2016-07-07
Szilárd Páll
A
dd user guide i
n
fo on
C
UD
A
application clocks
commit
|
commitdiff
|
tree
2016-07-07
M
a
rk Abrah
a
m
Fix
b
uild if l
i
bcuda is
fou
n
d but nvcc i
s
not
commit
|
commitdiff
|
tree
2016-06-07
Sem
e
n Yesylevsky
y
Added manual section about embedding proteins
to membr
a
nes
.
commit
|
commitdiff
|
tree
2016-06-05
Sz
i
l
árd Páll
Add
s
u
p
port
f
or CUDA CC
6
.
0
/6
.
1
commit
|
commitdiff
|
tree
2016-06-03
B
e
r
k
Hess
Hand
l
e
partially frozen and constrained atoms
commit
|
commitdiff
|
tree
2016-06-02
S
zilárd Páll
Add env
.
v
a
r
.
to enabl
e
OpenCL cachi
n
g
commit
|
commitdiff
|
tree
2016-06-02
Szilárd Páll
F
i
x
OpenCL binary cache file
name
g
eneration
commit
|
commitdiff
|
tree
2016-06-02
Roland Sch
u
lz
Fix ICC 16u3
b
uil
d
commit
|
commitdiff
|
tree
2016-06-02
Patri
c
k We
l
c
h
e
Ensure IMD incl
u
d
e
de
p
endencie
s
wor
k
commit
|
commitdiff
|
tree
2016-05-29
Mark Abraham
Si
m
plified and updated OpenCL
c
ompilati
o
n
commit
|
commitdiff
|
tree
2016-05-23
Berk Hess
Fix bug in v-res
c
a
le
thermostat
&
replica exchange
commit
|
commitdiff
|
tree
2016-05-10
E
r
ik Lindahl
Fixed larg
e
f
ile
issue on 32-bit
p
l
a
tforms
commit
|
commitdiff
|
tree
2016-05-08
B
e
r
k
H
ess
Updat
e
mdr
u
n termi
n
ati
o
n info
commit
|
commitdiff
|
tree
2016-04-03
Berk Hess
Correct nrdf for 1D/
2
D
s
y
stems
commit
|
commitdiff
|
tree
2015-12-24
Erik Lindahl
Extended SIMD,
i
mple
m
entat
i
o
n for IBM
Po
w
er7/8
V
S
X
commit
|
commitdiff
|
tree
2015-12-21
Eri
k
Lindahl
Extended SIMD, imp
l
em
e
nt
a
tion
for
BlueGene/Q
commit
|
commitdiff
|
tree
2015-12-21
Erik Lindahl
Extended SIMD
i
mplementation for 25
6
-bit
A
V
X an
d
AVX2
commit
|
commitdiff
|
tree
2015-12-16
Eri
k
L
indahl
Next-generation SIMD module, reference i
m
plementation
commit
|
commitdiff
|
tree
2015-10-30
Erik L
i
n
d
a
hl
B
reak depend
e
nce of group ke
r
nel
s
on simd module
commit
|
commitdiff
|
tree
2015-09-30
R
o
land Schulz
Requi
r
e C
+
+
11
commit
|
commitdiff
|
tree
2015-08-13
Mark
A
brah
a
m
Re-enable mul
t
i-GPU su
p
port in OpenCL fo
r
thread MPI
commit
|
commitdiff
|
tree
2015-08-05
Erik Lindahl
Fix P
G
I co
m
p
iler flag
commit
|
commitdiff
|
tree
2015-07-27
Erik Lindahl
Mov
e
d ad
d
itiona
l
gmxlib s
o
urce
s
to
C
++
commit
|
commitdiff
|
tree
2015-07-26
Mark Abraham
Convert
some
m
drun utilit
y
code
t
o
C
+
+
commit
|
commitdiff
|
tree
2015-07-26
Erik Lindahl
M
e
rge branch rel
e
a
s
e-5-1
commit
|
commitdiff
|
tree
2015-07-07
Erik Lindah
l
M
ove QMMM source to C++
commit
|
commitdiff
|
tree
2015-07-05
Berk He
s
s
F
ix DD DLB state
issue
commit
|
commitdiff
|
tree
2015-06-27
Erik Li
n
dahl
Fix sin
g
le
-
p
rec
.
softc
o
re is
s
ue
i
n
4
.
6 branch
commit
|
commitdiff
|
tree
2015-02-20
Erik Lindahl
Fa
m
ous quote from Colleen McCullou
g
h
commit
|
commitdiff
|
tree
2015-02-20
Erik
L
in
d
ahl
Added two pop-c
u
ltu
r
e qu
o
t
e
s fro
m
Andy Warhol
.
commit
|
commitdiff
|
tree
2014-09-20
Er
i
k Lindahl
Fix RelWi
t
hDebI
n
fo na
m
e bugs
,
and use full optimization
.
commit
|
commitdiff
|
tree
2014-09-02
E
rik Lind
a
hl
Fix
e
d strin
g
var exp
a
nsion in CMake due to CMP0053
commit
|
commitdiff
|
tree
2014-08-10
Erik Lindahl
Mak
e
intern
a
l BL
A
S/LAPACK messages less no
i
sy
commit
|
commitdiff
|
tree
2014-07-28
Ro
l
and Schulz
Add unit tes
t
fo
r
rando
m
/
T
hreefry
commit
|
commitdiff
|
tree
2014-07-27
Er
i
k Lindahl
Fix se
l
ection of xtc groups not startin
g
at
index 0
commit
|
commitdiff
|
tree
2014-07-11
E
rik Lindah
l
Make AVX2 check more robust
commit
|
commitdiff
|
tree
2014-06-24
Erik Lindah
l
Fi
x
ed re
c
ent b
u
g
wi
t
h di
s
p
.
c
o
r
r
.
a
nd
vdwtype=sh
i
ft
commit
|
commitdiff
|
tree
2014-06-23
E
r
ik Li
n
dahl
Enable
terminus-specific atom translation
commit
|
commitdiff
|
tree
2014-06-22
E
r
i
k
Lindahl
Make log fi
l
e option l
i
sting sim
i
lar to mdp na
m
es
commit
|
commitdiff
|
tree
2014-06-21
E
r
ik
Lin
d
ah
l
Ma
k
e
s
u
r
e masses are co
p
ied from te
r
mini data
b
ases
commit
|
commitdiff
|
tree
2014-03-31
T
eemu Murtola
Move some
m
ath headers aw
a
y from le
g
acyheaders/
commit
|
commitdiff
|
tree
2014-03-16
E
rik Li
n
dahl
Use a consta
n
t instead of sizeo
f
(
i
nt)
for SSE
2
immediate
.
.
.
commit
|
commitdiff
|
tree
2014-02-01
Erik Lindahl
U
s
e
pseu
d
o-random instead of r
a
n
d
om st
r
e
a
ms to i
n
t
i
alize
.
.
.
commit
|
commitdiff
|
tree
2013-01-17
Roland
S
chulz
Remov
e
u
nnecessary ICC flags
a
f
fe
c
ting per
f
o
r
mance
commit
|
commitdiff
|
tree
2013-01-10
E
r
i
k
L
i
ndahl
Fixe
s
SSE/AVX comp
i
lation under Windows
commit
|
commitdiff
|
tree
2013-01-09
Erik Lindahl
Added work-around for g
c
c bug i
n
AVX intri
n
s
i
nc
s
formal
.
.
.
commit
|
commitdiff
|
tree
2012-12-30
Erik L
i
nd
a
hl
Fixed
G
MX
R
C s
o
we are not pollu
t
ing standard shell
.
.
.
commit
|
commitdiff
|
tree
2012-12-27
Eri
k
Lindahl
Fixed
error me
s
s
a
ge fo
r
zwit
t
erion residu
e
s
commit
|
commitdiff
|
tree
2012-12-20
E
rik Lindahl
F
ixed AVX256
d
o
u
ble-precis
i
on ker
n
e
l
s for gcc
commit
|
commitdiff
|
tree
2012-11-22
Erik
L
i
n
d
ahl
Fix
f
or
ic
c
13 opti
m
izatio
n
-rela
t
e
d
i
ssue and TI
P
4
P
.
.
.
commit
|
commitdiff
|
tree
2012-11-22
Erik Linda
h
l
I
m
plemented
RMS-b
a
sed fo
r
ce tolerance
i
n
gmxcheck
commit
|
commitdiff
|
tree
2012-11-22
Er
i
k Lindahl
Fixed LJ
-
14
e
rror in fr
e
e
energy
commit
|
commitdiff
|
tree
next