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Update header when appending to TNG file.
2015-06-24
Magnus Lundbo
r
g
Up
d
ate header
w
hen appending to
T
NG file
.
commit
|
commitdiff
|
tree
2015-06-24
Berk He
s
s
GPU E
w
ald
table
kerne
l
n
o
w
u
ses
CPU
spacing
commit
|
commitdiff
|
tree
2015-06-24
Berk Hess
A
void G
P
U
s
e
l
ecti
o
n
w
i
th GPU emulation
commit
|
commitdiff
|
tree
2015-06-24
B
erk Hess
Minor re
f
orm
a
tt
i
ng of SIMD mismatch
m
essa
g
e
commit
|
commitdiff
|
tree
2015-06-24
Berk
H
ess
A
dd sugar
to
print
e
m
pty line in printBina
r
yInformation
commit
|
commitdiff
|
tree
2015-06-23
Erik Lindahl
Updated physical
c
onstants
from
N
I
ST 2010 CODATA
commit
|
commitdiff
|
tree
2015-06-22
Berk
H
ess
Update
launch
configuration
f
o
r
ph
y
sic
a
l nod
e
s
commit
|
commitdiff
|
tree
2015-06-22
Roland Schulz
Fix GM
X
_ALIGNME
N
T
for MSVC 2012 and 201
3
commit
|
commitdiff
|
tree
2015-06-22
Berk Hess
Avoid
fp
except
i
ons in p
a
ir search debug
commit
|
commitdiff
|
tree
2015-06-22
Erik Lindah
l
Fix com
p
il
e
r warnin
g
s in cmake tests
commit
|
commitdiff
|
tree
2015-06-22
Roland Schulz
Fix cmake 3
.
1 wa
r
nin
g
s with
M
S
VC
commit
|
commitdiff
|
tree
2015-06-22
Ber
k
Hess
Replac
e
d hardwar
e
t
hreads by logic
a
l
cores in output
commit
|
commitdiff
|
tree
2015-06-21
Szilard Pall
fix CPU core ov
e
rsu
b
scription detection
commit
|
commitdiff
|
tree
2015-06-18
Berk Hess
Reduced the cost of th
e
p
u
ll
c
o
m
munication
commit
|
commitdiff
|
tree
2015-06-18
Mark
A
b
r
a
h
am
Fix
t
ypo
i
n GMX_BUILD_
O
WN_FFTW
me
s
sage
commit
|
commitdiff
|
tree
2015-06-17
T
e
emu Murt
o
la
Minor clean u
p
for refdat
a
.
*
commit
|
commitdiff
|
tree
2015-06-17
Tee
m
u
Murtola
Improv
e
logic for autom
a
t
ic se
l
e
c
tion names
commit
|
commitdiff
|
tree
2015-06-17
Be
r
k
Hess
Refa
c
t
o
red pull data st
r
uctures
commit
|
commitdiff
|
tree
2015-06-16
E
r
i
k Lin
d
a
h
l
Fix CUDA ve
r
sio
n
in
f
o
i
n NV
M
L a
p
plic
a
t
ion cl
o
c
k warning
commit
|
commitdiff
|
tree
2015-06-16
Erik Linda
h
l
Add membrane
e
mbedding
d
ocs
commit
|
commitdiff
|
tree
2015-06-16
Berk
Hess
A
dded missing DD
c
y
cle countin
g
commit
|
commitdiff
|
tree
2015-06-16
Er
i
k L
i
ndahl
Updated FFTW recommendat
i
o
n
s in install-gui
d
e
.
commit
|
commitdiff
|
tree
2015-06-16
M
ark A
b
raham
Move code for
managing mdr
u
n
-
cpi
and -appe
n
d
commit
|
commitdiff
|
tree
2015-06-16
Berk
Hess
Automate
d
the -gpu_id option
commit
|
commitdiff
|
tree
2015-06-16
Erik Lin
d
ahl
Fi
x
segfault
w
i
t
h t
i
mer
reset and -nb cp
u
commit
|
commitdiff
|
tree
2015-06-16
Er
i
k Lindahl
A
void
warning about affini
t
y on Blue Gene,
redu
c
e w
a
r
n
i
n
gs
commit
|
commitdiff
|
tree
2015-06-16
Mark Ab
r
aham
Add unit tests f
o
r ArrayRef
commit
|
commitdiff
|
tree
2015-06-16
Roland Sch
u
lz
Fix warn
i
ng in unc
r
usti
f
y
commit
|
commitdiff
|
tree
2015-06-15
Erik Lind
a
hl
Fix OS X FFTW b
u
ild failures introduced 8
6
a772
commit
|
commitdiff
|
tree
2015-06-15
E
rik
Lindahl
Fixed SIMD detection
a
n
d
f
lags common for IB
M
arch
s
commit
|
commitdiff
|
tree
2015-06-13
Be
r
k Hess
Hardwar
e
reporti
n
g n
o
w covers al
l
node
s
commit
|
commitdiff
|
tree
2015-06-12
Teemu Mur
t
ola
Up
d
a
te h
e
lp outpu
t
commit
|
commitdiff
|
tree
2015-06-12
Te
e
mu Murt
o
la
Init
i
al d
o
cs for Jenkins i
n
tegration
commit
|
commitdiff
|
tree
2015-06-12
T
e
emu Murtola
Initial
b
uild system d
o
cume
n
tation
in
de
v
guid
e
commit
|
commitdiff
|
tree
2015-06-12
T
eemu Murtola
Improve Jenkin
s
docs build
commit
|
commitdiff
|
tree
2015-06-11
Mark Ab
r
a
h
am
H
a
ndle
timing better in Jenkins
commit
|
commitdiff
|
tree
2015-06-11
Teemu
M
u
r
t
ola
Script for Jen
k
ins d
o
cumentation bu
i
l
d
commit
|
commitdiff
|
tree
2015-06-11
Mar
k
Abraham
Clean up vsite
i
nteraction clean-up code
commit
|
commitdiff
|
tree
2015-06-09
Teemu Mu
r
tola
Mis
c
.
imp
r
ovement
s
t
o
docs build system
commit
|
commitdiff
|
tree
2015-06-09
Teemu Murtola
I
m
prove use
r
g
uide text for command
line in
t
erface
commit
|
commitdiff
|
tree
2015-06-07
Erik Lin
d
ahl
Fix out
-
of-ran
g
e integer liter
a
l
s for thr
e
efry
commit
|
commitdiff
|
tree
2015-06-06
Szilard P
a
l
l
Optimize atomic accumu
l
ation i
n
CU
D
A NB kernel
commit
|
commitdiff
|
tree
2015-06-05
Rolan
d
Sch
u
lz
Reenable lincs/bon
d
ed SIMD f
o
r ICC
o
n
Windows
commit
|
commitdiff
|
tree
2015-06-05
Mark Abrah
a
m
Rem
o
ve gmx_simd_check_an
d
_res
e
t
_overflow
commit
|
commitdiff
|
tree
2015-06-05
Ber
k
He
s
s
Don't
use
P
ME
ran
k
s w
i
th GPUs and
-
np
m
e
=-1
commit
|
commitdiff
|
tree
2015-06-04
Mark Abraham
Fix naming fr
o
m "Gr
o
macs" t
o
"GROMACS"
commit
|
commitdiff
|
tree
2015-06-04
Erik Lindahl
M
o
re
n
e
w quote
s
commit
|
commitdiff
|
tree
2015-06-04
Teemu Murtola
Fix potent
i
al FPE in se
l
ec
t
ion t
e
sts
commit
|
commitdiff
|
tree
2015-06-04
Teem
u
M
u
r
t
ola
Support rst tables in tool
h
e
l
p
t
exts
commit
|
commitdiff
|
tree
2015-06-03
Roland Schulz
Use
s
ta
c
k buffer for
LI
N
CS&bonded gath
e
r/scatt
e
r
commit
|
commitdiff
|
tree
2015-06-02
Rossen
Aposto
l
ov
C
on
v
erted random
m
odu
l
e t
o
C
++
.
commit
|
commitdiff
|
tree
2015-05-28
T
eemu Murtola
Additio
n
al se
l
ection ex
a
mples
commit
|
commitdiff
|
tree
2015-05-27
Berk H
e
ss
R
e
f
a
c
toring of PME load balancing
commit
|
commitdiff
|
tree
2015-05-27
Ross
e
n Apostolo
v
Converted pulling
c
ode
t
o C++
.
commit
|
commitdiff
|
tree
2015-05-26
Mark Abraham
Avoid
p
ossible floa
t
ing-point exception
commit
|
commitdiff
|
tree
2015-05-24
T
e
e
m
u
M
u
rtola
I
ncl
u
de selection keywor
d
deta
i
ls in u
s
er guide
commit
|
commitdiff
|
tree
2015-05-23
Mark
A
braham
Fix mi
s
use o
f
g
mx_si
m
d_
c
heck_
a
nd_re
s
et_
o
verflow
commit
|
commitdiff
|
tree
2015-05-22
Te
e
m
u
Mur
t
ola
Ba
s
e
t
o g
e
t a
l
l
'
g
m
x
help'
c
o
ntents to user guid
e
commit
|
commitdiff
|
tree
2015-05-22
Teemu Murtola
A
v
oid crash wit
h
empty
r
efer
e
nce for 'same as' selection
commit
|
commitdiff
|
tree
2015-05-22
Teemu M
u
rto
l
a
Add
s
ubs
e
c
t
ion depth t
o
HelpWriter
C
ontext
commit
|
commitdiff
|
tree
2015-05-22
Tee
m
u
Murtola
Add no
t
e about
a
tom order in selections
commit
|
commitdiff
|
tree
2015-05-21
Te
e
mu
M
urtola
Restructure
CommandLineModuleM
a
nager tests
commit
|
commitdiff
|
tree
2015-05-21
M
a
rk Abr
a
h
am
Add i
n
tegra
t
ion
t
est for e
m
pt
y
domain
commit
|
commitdiff
|
tree
2015-05-20
Teemu
Murtola
Fix
d
ependencies for regre
s
sion
tes
t
custom target
commit
|
commitdiff
|
tree
2015-05-20
Teemu Murtola
Some tests for 'gmx
help
-
e
xport rs
t
'
commit
|
commitdiff
|
tree
2015-05-19
Mark Abraham
Refacto
r
FFTW set
u
p
commit
|
commitdiff
|
tree
2015-05-18
Teemu M
u
rtola
Merge "Mer
g
e
b
ra
n
ch origin/releas
e
-5-0"
commit
|
commitdiff
|
tree
2015-05-17
Erik Lindahl
Added hacks
f
or SIMD rv
e
c/load store in lin
c
s & bo
n
deds
commit
|
commitdiff
|
tree
2015-05-17
Teemu Murtola
Move a
f
e
w def
i
n
e
s
t
o bui
l
dinfo
.
h
commit
|
commitdiff
|
tree
2015-05-16
Berk
Hess
L
I
NC
S
thread tasks can n
o
w be independent
commit
|
commitdiff
|
tree
2015-05-16
M
a
rk
Abraham
Suppres
s
GCC
5
warnings wi
t
h internal Bo
o
st
commit
|
commitdiff
|
tree
2015-05-16
Magnus Lundborg
TN
G
version
1
.
7
.
5
commit
|
commitdiff
|
tree
2015-05-16
Alexey
S
hvetsov
Make bon
d
-atomtypes case s
e
nsitive
commit
|
commitdiff
|
tree
2015-05-14
Mark Abraham
Fix
own-FFTW b
u
ild
commit
|
commitdiff
|
tree
2015-05-13
Teemu
M
urtola
Remove rema
i
ning old
-
html c
o
n
t
ent
commit
|
commitdiff
|
tree
2015-05-13
Be
r
k Hess
Fix
s
e
g
v in g_co
v
ar
commit
|
commitdiff
|
tree
2015-05-13
S
z
ilar
d
P
all
Fix auto-down
l
o
a
ded regres
s
ion
test executi
o
n
commit
|
commitdiff
|
tree
2015-05-13
Rolan
d
Schulz
Fac
i
litate lin
k
ing of static bi
n
aries
commit
|
commitdiff
|
tree
2015-05-12
Mark Abraham
Fix uninitialized fields i
n
grompp t
_
state
commit
|
commitdiff
|
tree
2015-05-11
Mar
k
Abraham
Work around g
c
c 5 warn
i
ngs with Goo
g
le Test
commit
|
commitdiff
|
tree
2015-05-10
Mark Abr
a
ham
Merge "Merg
e
b
r
a
n
ch
release
-
5-0"
commit
|
commitdiff
|
tree
2015-05-10
Teemu Mur
t
ola
Print correct order for in
c
lude o
r
der/style issues
commit
|
commitdiff
|
tree
2015-05-10
Teemu Murtola
Improve build system
f
o
r S
p
hinx
commit
|
commitdiff
|
tree
2015-05-10
Teemu
Murtola
Conve
r
t developer manual to rst
commit
|
commitdiff
|
tree
2015-05-06
Mark
Abr
a
ham
Fixed recen
t
ly-
i
n
tr
o
duced coupl
e
-
la
m
bda warning message
commit
|
commitdiff
|
tree
2015-05-06
Szil
á
rd Páll
Merge "Merge release
-
4
-
6
in
t
o release-5-0" int
o
release-5-
0
commit
|
commitdiff
|
tree
2015-05-06
Mar
k
Abraham
Fix SIMD un
i
t
t
ests on BG/Q
commit
|
commitdiff
|
tree
2015-05-05
Teemu
M
urtola
Avoid rounding
e
rrors af
f
ecting results in
o
ne te
s
t
commit
|
commitdiff
|
tree
2015-04-30
O
liv
i
er Fisette
Fix
e
rror handling
in gmx_tmpnam
commit
|
commitdiff
|
tree
2015-04-30
Michael Shirts
Fix for rarely
occuring
r
eplica
e
x
c
hange error
.
commit
|
commitdiff
|
tree
2015-04-28
M
a
rk
Abraham
Add a
p
plication
-
clock
N
VML-ba
s
e
d supp
o
r
t for
Q
u
ad
r
o
.
.
.
commit
|
commitdiff
|
tree
2015-04-27
Mark Abraham
C
l
ean up remnants in
mdrun
commit
|
commitdiff
|
tree
2015-04-21
S
zilárd Páll
Allow man
u
ally sett
i
ng target
G
PU
a
r
chi
t
ectures
commit
|
commitdiff
|
tree
2015-04-21
Magn
u
s Lundbo
r
g
TNG vers
i
on 1
.
7
.
3
commit
|
commitdiff
|
tree
2015-04-21
M
ark Ab
r
a
h
a
m
Mer
g
e "Merge branch release-5-0"
commit
|
commitdiff
|
tree
2015-04-17
Ber
k
H
ess
A
dd value_ref and value t
o
p
u
ll_coord_t
commit
|
commitdiff
|
tree
2015-04-17
Szilárd Pál
l
define
C
UDA vers
i
o
n
a
n
d texobj su
p
p
ort in c
o
nfig
.
h
commit
|
commitdiff
|
tree
2015-04-17
Mark A
b
raham
Add comment about A
n
ders
e
n themostat
and constraints
commit
|
commitdiff
|
tree
2015-04-17
David v
a
n
der
Spoel
Up
d
ated expo
n
ential fitt
i
ng t
o
make it robust
.
commit
|
commitdiff
|
tree
2015-04-08
Berk Hess
Added pul
l
geometry dir
e
ction-relat
i
v
e
commit
|
commitdiff
|
tree
next