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Update use of isnan in linearalgebra
2016-03-12
Mark
A
braham
Update use of is
n
an in linea
r
a
l
g
ebra
commit
|
commitdiff
|
tree
2016-03-12
Mark
A
braham
Fin
d
hwloc
q
u
ietl
y
if
i
t
'
s already been
f
o
u
nd
commit
|
commitdiff
|
tree
2016-03-12
B
e
r
k
H
ess
Split
off Fermi
k
ernel from CUDA
kernel
commit
|
commitdiff
|
tree
2016-03-11
Roland Schulz
F
i
x MPI_IN_PLACE
test
commit
|
commitdiff
|
tree
2016-03-11
M
a
rk Abrah
a
m
A
dd infrastructur
e
fo
r
tes
t
s t
o
co
m
pa
r
e mdruns
commit
|
commitdiff
|
tree
2016-03-09
Erik Lindah
l
Random engines & dis
t
r
i
butions
a
s
proper C++11
classes
commit
|
commitdiff
|
tree
2016-03-09
Erik Lind
a
hl
Supp
o
rt
for port
a
ble hardw
a
re loca
l
ity (hwloc)
commit
|
commitdiff
|
tree
2016-03-04
Berk Hess
Converted csettle() to use real/SimdReal t
e
mplate
commit
|
commitdiff
|
tree
2016-03-04
Erik Lindahl
Fix length of SIMD4 boolean v
e
ctor in ref
e
r
e
nce b
u
ild
commit
|
commitdiff
|
tree
2016-03-04
John Eblen
Minor corrections to licen
s
e file COPYING
commit
|
commitdiff
|
tree
2016-03-03
Berk Hess
Use rvec4 for listed force buf
f
e
r
commit
|
commitdiff
|
tree
2016-02-27
Berk
Hess
Minor code
reordering in
G
PU kern
e
ls
commit
|
commitdiff
|
tree
2016-02-26
Szilárd Páll
Fix leftover load() calls in the
simd uti
l
heade
r
s
commit
|
commitdiff
|
tree
2016-02-26
Be
r
k Hess
Fix compilation with Simd4Flo
a
t, without Si
m
d4Double
commit
|
commitdiff
|
tree
2016-02-26
Mark Abraham
S
e
p
arated t
e
s
t
of CDATA end tag handling from others
commit
|
commitdiff
|
tree
2016-02-22
Mark Abraham
Mo
v
e i
n
it
o
f s
p
ec
i
alized d
y
namica
l
a
l
gorithm
s
to d
o
_md
commit
|
commitdiff
|
tree
2016-02-21
M
ark Abraham
S
e
p
arate table constru
c
ti
o
n
commit
|
commitdiff
|
tree
2016-02-19
Gerri
t
C
ode
Review
Merge "Merge branch r
e
lease-5-1"
commit
|
commitdiff
|
tree
2016-02-19
Szil
á
rd P
á
ll
Fix Ope
n
C
L
table int
e
r
p
olatio
n
s of
E
wal
d
co
r
r
e
ction
commit
|
commitdiff
|
tree
2016-02-19
M
ark
A
braham
Make
b
oth ftp and
http links
f
o
r
s
o
urce downl
o
ad
commit
|
commitdiff
|
tree
2016-02-19
B
e
r
k Hes
s
F
i
x excessive lis
t
splitting
commit
|
commitdiff
|
tree
2016-02-19
John Ebl
e
n
Fix co
m
piler wa
r
ni
n
gs with ICC
commit
|
commitdiff
|
tree
2016-02-18
Carste
n
Kutzner
Small
upda
t
e to refe
r
ence manual
commit
|
commitdiff
|
tree
2016-02-18
M
a
rk Abraham
Updated reference manual te
x
t a
b
o
u
t PM
E
tuning
commit
|
commitdiff
|
tree
2016-02-16
Viveca Lind
a
hl
Replaced pull
-
print-
c
om1,2 mdp option
w
it
h
pull-print
.
.
.
commit
|
commitdiff
|
tree
2016-02-16
Alexey
S
hvetsov
Make GRO
M
ACS compile again on Xeon
P
h
i
commit
|
commitdiff
|
tree
2016-02-12
Erik L
i
ndahl
Extended SIMD
,
implementatio
n
for AVX-512
F
/ER
commit
|
commitdiff
|
tree
2016-02-11
B
erk Hess
Add SIM
D
versi
o
n of pbc_dx_aiuc
commit
|
commitdiff
|
tree
2016-02-10
Ma
r
k Ab
r
a
h
a
m
Impr
o
v
ed update_c
o
ords handling of
x
p
rime
commit
|
commitdiff
|
tree
2016-02-10
Mark Ab
r
a
h
a
m
Fix iss
u
e
s
t
o upd
a
te cpp
c
heck s
u
pport
to 1
.
72
commit
|
commitdiff
|
tree
2016-02-09
B
e
rk Hess
Replaced nbnxn search+g
r
id simd mac
r
os
commit
|
commitdiff
|
tree
2016-02-09
Ge
r
rit
C
ode R
e
view
Merge "Merge branch release-5-
1
"
commit
|
commitdiff
|
tree
2016-02-08
Szilárd Páll
Handle uniformly
G
MX_OCL_NOGEN
C
A
CHE
commit
|
commitdiff
|
tree
2016-02-07
Berk Hess
Fix incorrect cmap parsing
commit
|
commitdiff
|
tree
2016-02-03
B
erk Hess
Repl
a
ced l
i
terals in nbnxn lis
t
s
by i
n
ts
commit
|
commitdiff
|
tree
2016-02-03
Berk Hess
Fix mdrun rem
o
ving V
e
rle
t
b
u
ffe
r
with
E
M
commit
|
commitdiff
|
tree
2016-02-03
Mark Abra
h
am
F
ix
g
rompp
n
ot
w
a
r
ning when
.
mdp
v
a
l
ues have wrong
.
.
.
commit
|
commitdiff
|
tree
2016-02-03
Berk Hess
Fix SETTLE erro
r
ha
n
dl
i
ng
commit
|
commitdiff
|
tree
2016-02-03
Mark
A
braha
m
Fix d
E
kin/dl handling with
multiple ranks
commit
|
commitdiff
|
tree
2016-02-02
Viveca
Lin
d
a
h
l
Added pull potential fl
a
t-bottom-high
commit
|
commitdiff
|
tree
2016-02-01
Gerri
t
Code Re
v
iew
Merge "Merge branch release-5-1"
commit
|
commitdiff
|
tree
2016-02-01
Teemu Murtola
Handle pdbinfo i
n
At
o
m
sBuilder
commit
|
commitdiff
|
tree
2016-01-29
Ber
k
Hess
Add
c
h
e
ck
for double pertur
b
ation
commit
|
commitdiff
|
tree
2016-01-29
Berk Hess
Fix LINC
S
triangle constr
a
int
t
h
read is
s
u
e
commit
|
commitdiff
|
tree
2016-01-28
Mark
Abraham
Fix
u
se
of __APPLE__ in Open
C
L code
commit
|
commitdiff
|
tree
2016-01-28
Teemu
M
urtola
Update build
scripts
to
releng ch
a
nge
s
commit
|
commitdiff
|
tree
2016-01-28
Gerrit Code Revie
w
Merge "
M
erge br
a
nch release-5-1"
commit
|
commitdiff
|
tree
2016-01-28
Mark Abraha
m
Add OpenC
L
sourc
e
file t
y
pes
to copyri
g
ht checker
commit
|
commitdiff
|
tree
2016-01-28
Ber
k
H
e
ss
U
p
date
p
air-list buffer m
a
nual
commit
|
commitdiff
|
tree
2016-01-28
Vedra
n
Mil
e
tić
OpenCL: use n
e
w defin
e
s (*
_
POW2_EXPONENT -> *_LOG2)
commit
|
commitdiff
|
tree
2016-01-27
Mark Abra
h
am
Add
s
uggestions for
updatin
g
binu
t
ils
commit
|
commitdiff
|
tree
2016-01-26
Szilárd Páll
GPU cod
e
r
eorganiza
t
ion and tweaks
commit
|
commitdiff
|
tree
2016-01-24
Mar
k
Abraham
Fix duplicate
L
aTeX equ
a
t
i
o
n label
commit
|
commitdiff
|
tree
2016-01-24
Berk Hess
Fix exact continuation fro
m
non-energy steps
commit
|
commitdiff
|
tree
2016-01-24
Berk H
e
ss
Fi
x
energy file con
t
i
n
u
a
ti
o
n with md-vv
commit
|
commitdiff
|
tree
2016-01-24
Ma
r
k
A
b
raham
Updat
e
refe
r
e
n
ces t
o
HTML and
onlin
e
do
c
umentation
commit
|
commitdiff
|
tree
2016-01-24
Teem
u
Murtola
Document limitatio
n
s
o
n
32-bit Linu
x
commit
|
commitdiff
|
tree
2016-01-24
Berk Hess
Fix energy a
v
er
a
ge
w
ith
c
ontinua
t
ion
commit
|
commitdiff
|
tree
2016-01-14
Mark Ab
r
aham
Permit cus
t
omized te
s
t
i
n
g o
f
grompp and mdrun
commit
|
commitdiff
|
tree
2016-01-13
Mark Abraham
Allo
w
ed NVML
s
upp
o
rt to be t
o
g
g
l
ed
commit
|
commitdiff
|
tree
2016-01-12
Teemu Murt
o
la
Make GMX_MPI always defined to 0/1
commit
|
commitdiff
|
tree
2016-01-12
Teemu
M
urto
l
a
Support passing tarball MD5 f
o
r webpage build
commit
|
commitdiff
|
tree
2016-01-12
T
e
emu Murt
o
la
Remove
v
md
p
lugin from t_trxf
r
a
m
e
commit
|
commitdiff
|
tree
2016-01-11
Teemu Murtola
Convert more config
.
h
defi
n
es
t
o
0
/
1
commit
|
commitdiff
|
tree
2016-01-11
Mark Abraham
Improv
e
d upda
t
e
_co
o
rds
commit
|
commitdiff
|
tree
2016-01-10
Teemu Murto
l
a
Supp
o
rt arbitrary subset trajec
t
orie
s
i
n
p
oscalc
.
*
commit
|
commitdiff
|
tree
2016-01-10
Teemu Murtola
Make
f
ile
na
m
es in fatal error me
s
sage
s
more robust
commit
|
commitdiff
|
tree
2016-01-10
Teemu Murtola
Convert
s
ome
config
.
h macros to use 0/1
commit
|
commitdiff
|
tree
2016-01-09
Szilárd Páll
sp
l
it NBN
X
N CUD
A
kerne
l
s in
t
o four compi
l
a
tion uni
t
s
commit
|
commitdiff
|
tree
2016-01-08
Berk
Hes
s
Fix PME load balancing skipp
i
ng a setup
commit
|
commitdiff
|
tree
2016-01-08
M
a
r
k A
b
raham
Improve tpr h
e
ader version handl
i
ng
commit
|
commitdiff
|
tree
2016-01-07
Mark Abra
h
am
Document how potential-switch works
commit
|
commitdiff
|
tree
2016-01-07
Mark Abraham
Remove SD2
integrator
commit
|
commitdiff
|
tree
2016-01-07
D
a
vid
v
a
n der
Spoel
Made
n
or
m
al modes
w
ork with
shells and vsites
commit
|
commitdiff
|
tree
2016-01-07
Michael Shirts
Fixes two pr
o
blem
s
rela
t
ed to resta
r
t
s
f
or vv
.
commit
|
commitdiff
|
tree
2016-01-05
Tee
m
u Mu
r
to
l
a
Updat
e
pack
a
ging
b
uild
commit
|
commitdiff
|
tree
2016-01-05
M
a
r
k
Abraham
Fi
x
logi
c
for DD
missing-interactions check
commit
|
commitdiff
|
tree
2016-01-05
Mark Abraha
m
U
se EX
P
ECT_TR
U
E and EXPECT_FALSE in new SIMD te
s
ts
commit
|
commitdiff
|
tree
2016-01-04
Er
i
k Lind
a
hl
F
ix unn
e
c
e
s
sary SIMD w
a
rning
commit
|
commitdiff
|
tree
2016-01-04
M
a
r
k Abraham
Cha
n
ge GMX_DOUBL
E
to be always define
d
commit
|
commitdiff
|
tree
2016-01-01
Szil
a
rd P
a
l
l
Fix xlc+CU
D
A workaround in gmxManag
e
NvccC
o
nfig
commit
|
commitdiff
|
tree
2015-12-29
Teemu
M
urt
o
la
Reduce in
p
utrec
.
h dependencies
commit
|
commitdiff
|
tree
2015-12-28
Mark Abraham
Create
i
n
v
ertmatrix
.
h
commit
|
commitdiff
|
tree
2015-12-27
Erik Li
n
dahl
E
xten
d
e
d
SIMD, implementati
o
n for Intel MIC
commit
|
commitdiff
|
tree
2015-12-27
Teemu Murtola
Improve t
e
xt writ
i
ng in help output
commit
|
commitdiff
|
tree
2015-12-27
Roland Schulz
Fix G++ 4
.
7
.
0
commit
|
commitdiff
|
tree
2015-12-27
Teemu
Murtola
Sour
c
e
packaging wit
h
new
r
eleng
commit
|
commitdiff
|
tree
2015-12-27
T
e
e
m
u Murt
o
la
Furth
e
r v
e
c
.
h cleanup
commit
|
commitdiff
|
tree
2015-12-27
Erik Lin
d
ahl
Av
o
i
d using a
l
i
g
n
ed member
v
ariabl
e
s in S
I
MD test
s
commit
|
commitdiff
|
tree
2015-12-26
S
z
ilard Pall
Improve docu
m
entation
o
n OpenCL
i
s
s
ue w
i
th N
V
IDI
A
commit
|
commitdiff
|
tree
2015-12-26
Tee
m
u Murtola
Clean up vec
.
h
commit
|
commitdiff
|
tree
2015-12-24
Mark Ab
r
aham
M
oved responsibility for f_glob
a
l
commit
|
commitdiff
|
tree
2015-12-24
Er
i
k Lindahl
Exte
n
ded SIMD,
i
mpl f
o
r A
r
m Ne
o
n and 64-bit Neo
n
Asim
d
commit
|
commitdiff
|
tree
2015-12-24
Te
e
mu Murtola
Add f
u
n
ctionali
t
y to TextWrit
e
r
commit
|
commitdiff
|
tree
2015-12-20
Erik L
i
ndahl
Next-gene
r
at
i
on SIMD, for SSE2
,
SSE4
.
1 and 1
2
8-
b
it AVX
commit
|
commitdiff
|
tree
2015-12-20
Teemu Mu
r
tol
a
Fix most warnin
g
s with Doxygen 1
.
8
.
10
commit
|
commitdiff
|
tree
2015-12-19
E
r
ik
Lindahl
Fix compil
e
r
w
arning
in
cpuinfo for
non-
x
86 architectures
commit
|
commitdiff
|
tree
2015-12-19
Teemu Murtola
Update versioning for
n
ew sche
m
e
commit
|
commitdiff
|
tree
2015-12-16
Te
e
mu Murtola
Mo
v
e ca
l
cgr
i
d
.
* to fft/
commit
|
commitdiff
|
tree
2015-12-15
Teemu Murtola
Move gp
u
_
u
t
i
ls etc
.
out of g
m
xl
i
b
commit
|
commitdiff
|
tree
next