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Fix compiler warnings in cmake tests
2015-06-22
Erik Lin
d
ah
l
Fix compiler warni
n
g
s in
c
make tests
commit
|
commitdiff
|
tree
2015-06-22
Roland Schulz
Fix cmake 3
.
1 warnings wit
h
MSVC
commit
|
commitdiff
|
tree
2015-06-22
Berk
Hess
Replaced hardware threads
by
l
ogical cores in
outp
u
t
commit
|
commitdiff
|
tree
2015-06-21
Szila
r
d Pall
fix CPU core overs
u
bscription de
t
ection
commit
|
commitdiff
|
tree
2015-06-18
Berk Hess
Reduced the cost of the pull communication
commit
|
commitdiff
|
tree
2015-06-18
Mark Abraham
Fix typo
in
G
MX_BUILD_O
W
N_FFTW m
e
ssage
commit
|
commitdiff
|
tree
2015-06-17
T
e
emu Murtol
a
Minor cle
a
n up for refdata
.
*
commit
|
commitdiff
|
tree
2015-06-17
Teem
u
Murto
l
a
Im
p
ro
v
e
logic f
o
r automatic selection names
commit
|
commitdiff
|
tree
2015-06-17
Berk Hess
Refactored pull d
a
ta structures
commit
|
commitdiff
|
tree
2015-06-16
Erik Li
n
dahl
Fi
x
CU
D
A version inf
o
in NVML
a
p
pli
c
ation c
l
ock warni
n
g
commit
|
commitdiff
|
tree
2015-06-16
E
r
i
k Lin
d
ahl
Add memb
r
ane
e
mbed
d
ing d
o
cs
commit
|
commitdiff
|
tree
2015-06-16
Berk Hess
Added missing DD
c
y
cle co
u
nting
commit
|
commitdiff
|
tree
2015-06-16
Erik Lindahl
Updated FFTW recomm
e
ndations
i
n install-guide
.
commit
|
commitdiff
|
tree
2015-06-16
Mark
A
brah
a
m
Move
code for managi
n
g mdrun
-
cpi and -append
commit
|
commitdiff
|
tree
2015-06-16
Be
r
k
He
s
s
Automated
t
h
e
-gpu_id opt
i
on
commit
|
commitdiff
|
tree
2015-06-16
Erik
L
in
d
ahl
F
i
x seg
f
a
ult with timer reset and -nb cpu
commit
|
commitdiff
|
tree
2015-06-16
E
r
ik L
i
n
dahl
Av
o
id war
n
ing
a
bout affin
i
t
y
o
n Blue Gene,
re
d
u
ce
w
arning
s
commit
|
commitdiff
|
tree
2015-06-16
Mark Abraham
Ad
d
unit tests for
A
r
rayRef
commit
|
commitdiff
|
tree
2015-06-16
Roland Schulz
F
i
x
w
a
rn
i
ng in uncrustif
y
commit
|
commitdiff
|
tree
2015-06-15
Erik Lindahl
Fix OS X FFTW b
u
ild failures intr
o
duced 86a772
commit
|
commitdiff
|
tree
2015-06-15
Eri
k
L
i
ndahl
Fixed
SIM
D
detection and flags com
m
on f
o
r
I
BM archs
commit
|
commitdiff
|
tree
2015-06-13
Berk Hess
Hardware reporting now covers
al
l
nodes
commit
|
commitdiff
|
tree
2015-06-12
T
eemu
M
urtola
Upda
t
e
hel
p
o
u
tput
commit
|
commitdiff
|
tree
2015-06-12
Tee
m
u Murtola
Initial do
c
s f
o
r
Jenkins integ
r
ation
commit
|
commitdiff
|
tree
2015-06-12
Teem
u
Murtola
Ini
t
ial
b
uild system do
c
umentation in dev guide
commit
|
commitdiff
|
tree
2015-06-12
Teemu Murtola
Improve Jenki
n
s docs b
u
ild
commit
|
commitdiff
|
tree
2015-06-11
Mark Abraham
H
andle timing bett
e
r in Jen
k
ins
commit
|
commitdiff
|
tree
2015-06-11
T
e
e
mu Mur
t
ola
Script
for
J
e
n
kins documentation
b
uild
commit
|
commitdiff
|
tree
2015-06-11
Mark Ab
r
aha
m
Clean u
p
vsite
i
n
teraction clea
n
-u
p
cod
e
commit
|
commitdiff
|
tree
2015-06-09
T
e
emu
Murtola
M
isc
.
i
mpr
o
vements t
o
d
ocs build
system
commit
|
commitdiff
|
tree
2015-06-09
Teemu Murtola
I
m
prove user guide
text f
o
r
c
o
m
mand lin
e
i
n
terf
a
ce
commit
|
commitdiff
|
tree
2015-06-07
E
r
ik L
i
nda
h
l
Fix out-of-r
a
n
g
e integer literal
s
for threefry
commit
|
commitdiff
|
tree
2015-06-06
Szilard
P
a
ll
Optimize atomic accumulatio
n
i
n C
U
DA N
B
ke
r
nel
commit
|
commitdiff
|
tree
2015-06-05
Roland Schulz
Reena
b
l
e
l
i
ncs/bonded SIMD for ICC on Windo
w
s
commit
|
commitdiff
|
tree
2015-06-05
Mark Abraham
Remov
e
g
mx_simd_check_an
d
_rese
t
_overflo
w
commit
|
commitdiff
|
tree
2015-06-05
Berk
H
ess
Do
n
't use PME ranks with GP
U
s and -npme=-1
commit
|
commitdiff
|
tree
2015-06-04
Mark Abr
a
ham
Fix naming from
"
Gromacs" to
"
GROMA
C
S
"
commit
|
commitdiff
|
tree
2015-06-04
Er
i
k Lindahl
More new quotes
commit
|
commitdiff
|
tree
2015-06-04
T
e
emu Mu
r
tola
Fi
x
poten
t
i
al FPE in s
e
lec
t
i
o
n
tests
commit
|
commitdiff
|
tree
2015-06-04
T
e
emu Murtola
Su
p
port rst t
a
b
l
e
s in tool
h
elp text
s
commit
|
commitdiff
|
tree
2015-06-03
Roland Schulz
Use stack buffer
f
or LIN
C
S&bon
d
ed
gather/
s
catter
commit
|
commitdiff
|
tree
2015-06-02
R
osse
n
A
po
s
t
o
l
ov
Conv
e
rte
d
ran
d
om m
o
dule
t
o
C++
.
commit
|
commitdiff
|
tree
2015-05-28
Teemu M
u
rtola
Additional sele
c
t
i
on examples
commit
|
commitdiff
|
tree
2015-05-27
Berk Hess
Refactoring
of PM
E
load
b
alancing
commit
|
commitdiff
|
tree
2015-05-27
Rossen Aposto
l
ov
Con
v
erted p
u
lli
n
g code to C++
.
commit
|
commitdiff
|
tree
2015-05-26
M
a
r
k Abrah
a
m
Avoid p
o
ssible f
l
oati
n
g-
p
oint
e
x
c
e
ption
commit
|
commitdiff
|
tree
2015-05-24
Teemu Murt
o
la
Include selectio
n
keyword details in user guide
commit
|
commitdiff
|
tree
2015-05-23
Mar
k
Abraham
Fix mis
u
s
e
of g
m
x_
s
imd_ch
e
ck_and_reset_overflow
commit
|
commitdiff
|
tree
2015-05-22
Teemu Murtola
B
ase
t
o get all
'g
m
x
help' contents to
u
ser
g
uide
commit
|
commitdiff
|
tree
2015-05-22
Teemu Murtola
Avoid crash with
e
mpt
y
reference for 'same
a
s' sel
e
ction
commit
|
commitdiff
|
tree
2015-05-22
Teemu Mu
r
tola
Add subsection depth to HelpWriterContext
commit
|
commitdiff
|
tree
2015-05-22
Teemu
M
urt
o
la
A
d
d note ab
o
ut atom order in sel
e
ctions
commit
|
commitdiff
|
tree
2015-05-21
Teemu
M
u
r
tola
Re
s
t
r
uct
u
re CommandLineMod
u
leManager t
e
s
ts
commit
|
commitdiff
|
tree
2015-05-21
Mark Abr
a
ham
A
dd
i
nte
g
r
a
ti
o
n test for emp
t
y domain
commit
|
commitdiff
|
tree
2015-05-20
Teemu Murtol
a
Fix dep
e
n
d
encies for re
g
ress
i
o
n
test cu
s
tom ta
r
get
commit
|
commitdiff
|
tree
2015-05-20
Teemu Murtola
So
m
e te
s
t
s for 'gmx help -export r
s
t'
commit
|
commitdiff
|
tree
2015-05-19
Mark Abraham
Refa
c
tor FFTW setup
commit
|
commitdiff
|
tree
2015-05-18
Teemu Murtola
Me
r
g
e "Merge branch origin/re
l
ease-5-0
"
commit
|
commitdiff
|
tree
2015-05-17
Erik
L
indah
l
A
dde
d
hacks f
o
r
SIMD rvec/load st
o
r
e
i
n
lincs & bonde
d
s
commit
|
commitdiff
|
tree
2015-05-17
Teem
u
Murtol
a
Move a few d
e
fines to
b
uildinfo
.
h
commit
|
commitdiff
|
tree
2015-05-16
B
e
rk Hess
LINCS thread ta
s
ks c
a
n
now be indepen
d
ent
commit
|
commitdiff
|
tree
2015-05-16
Mark Abra
h
am
Suppress GCC5 warni
n
gs with int
e
rnal Boost
commit
|
commitdiff
|
tree
2015-05-16
M
agn
u
s Lun
d
bo
r
g
TNG ver
s
ion 1
.
7
.
5
commit
|
commitdiff
|
tree
2015-05-16
Alexey Shvetsov
Make
bond-atomtypes case sen
s
iti
v
e
commit
|
commitdiff
|
tree
2015-05-14
Mark
Abraham
Fi
x
own-FFTW
b
uild
commit
|
commitdiff
|
tree
2015-05-13
T
eemu Murtola
Re
m
ove remain
i
ng old-htm
l
c
ontent
commit
|
commitdiff
|
tree
2015-05-13
Berk Hess
Fix
segv in
g
_
c
ovar
commit
|
commitdiff
|
tree
2015-05-13
S
zilard Pall
Fix auto-
d
ow
n
loaded regression test e
x
ec
u
tion
commit
|
commitdiff
|
tree
2015-05-13
Roland Schul
z
Faci
l
itate linking of st
a
tic
binaries
commit
|
commitdiff
|
tree
2015-05-12
Mark A
b
raham
Fix un
i
ni
t
ialized fi
e
lds in grompp t_state
commit
|
commitdiff
|
tree
2015-05-11
Mark
A
braham
W
ork aroun
d
gcc 5 warnings wit
h
Google Test
commit
|
commitdiff
|
tree
2015-05-10
Ma
r
k Abraham
M
e
rge "Merge bran
c
h release-5-0"
commit
|
commitdiff
|
tree
2015-05-10
Teemu Murtola
Print correct
o
rder
fo
r
incl
u
de order/style issues
commit
|
commitdiff
|
tree
2015-05-10
Teemu M
u
rtola
Improve build
s
ys
t
em f
o
r Sphinx
commit
|
commitdiff
|
tree
2015-05-10
T
e
emu
M
urtol
a
Convert developer manual to rst
commit
|
commitdiff
|
tree
2015-05-06
Mark
A
braham
Fixed recently-in
t
roduc
e
d couple-lambda warning
message
commit
|
commitdiff
|
tree
2015-05-06
Sz
i
lárd
Páll
Merge
"
Merge
r
eleas
e
-
4
-6 into
releas
e
-
5-0" into rel
e
ase-
5
-0
commit
|
commitdiff
|
tree
2015-05-06
Mark Abraham
Fi
x
SIMD unit
t
ests on BG/Q
commit
|
commitdiff
|
tree
2015-05-05
T
eemu Murtola
Avo
i
d roun
d
ing e
r
rors affecting results i
n
one test
commit
|
commitdiff
|
tree
2015-04-30
O
liv
i
e
r Fisett
e
F
ix error handling in gmx_tmpnam
commit
|
commitdiff
|
tree
2015-04-30
Michael Shirts
Fix
for rar
e
ly occuring replica exchange error
.
commit
|
commitdiff
|
tree
2015-04-28
Mark Abraha
m
Add applicat
i
on
-
clock NVML
-
based
su
p
port fo
r
Q
u
adro
.
.
.
commit
|
commitdiff
|
tree
2015-04-27
Ma
r
k
A
b
raha
m
Clea
n
up re
m
n
a
n
ts in
mdrun
commit
|
commitdiff
|
tree
2015-04-21
Szilárd Páll
All
o
w manuall
y
setting
t
ar
g
et GPU archit
e
ctures
commit
|
commitdiff
|
tree
2015-04-21
Magnus Lu
n
dborg
TNG vers
i
on 1
.
7
.
3
commit
|
commitdiff
|
tree
2015-04-21
Mark A
b
r
a
ham
Me
r
ge "
M
erge branch rel
e
ase-5-0"
commit
|
commitdiff
|
tree
2015-04-17
Berk Hess
Add
v
alue_ref an
d
value to
p
u
l
l_c
o
ord_t
commit
|
commitdiff
|
tree
2015-04-17
Szi
l
árd Pá
l
l
define CUDA version and t
e
xobj support in
co
n
fig
.
h
commit
|
commitdiff
|
tree
2015-04-17
Mark Abra
h
am
Add comment abou
t
A
n
der
s
e
n
th
e
mostat
a
nd constraints
commit
|
commitdiff
|
tree
2015-04-17
D
avid van
d
er Spoel
Updated exponential
fitting t
o
make it robu
s
t
.
commit
|
commitdiff
|
tree
2015-04-08
Berk Hess
Add
e
d
p
ull geo
m
e
try
d
irec
t
ion-r
e
lative
commit
|
commitdiff
|
tree
2015-04-01
M
a
rk
A
braham
In
i
tialize n
_
tricvec field
of t_pbc always
commit
|
commitdiff
|
tree
2015-04-01
Berk Hess
Correcte
d
force-switch manual secti
o
n
commit
|
commitdiff
|
tree
2015-03-30
M
a
rk Abraham
Improved man-page machinery
commit
|
commitdiff
|
tree
2015-03-25
Erik
Lindahl
Quote from J
e
n
-Hsun at the NVIDIA G
T
C
c
o
nfer
e
n
ce
2015
commit
|
commitdiff
|
tree
2015-03-19
Berk Hess
Removed
r
edu
c
ti
o
n of dH/dl without FE
commit
|
commitdiff
|
tree
2015-03-13
Mark
Abrah
a
m
Made GPU warning me
s
s
a
ges more user f
r
iendly
commit
|
commitdiff
|
tree
2015-03-12
B
erk Hess
Fixed
m
dru
n
fp ex
c
eption with -
d
ebug
commit
|
commitdiff
|
tree
2015-03-11
B
e
rk Hess
Added update x copy-back t
o
updat
e
timer
commit
|
commitdiff
|
tree
2015-03-06
Berk Hess
Improve t
h
reading of bonded
s
commit
|
commitdiff
|
tree
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