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Document floating-point arithmetic
2017-06-07
Vedr
a
n
Miletić
Document fl
o
at
i
ng-
p
oint arit
h
metic
commit
|
commitdiff
|
tree
2017-05-14
Berk He
s
s
Fix bugs
in
double Simd4 impleme
n
tations
commit
|
commitdiff
|
tree
2017-03-19
M
ark Abraham
Fi
x
string hand
l
ing f
o
r
gcc 7
commit
|
commitdiff
|
tree
2017-02-14
M
a
rk Abr
a
ha
m
F
i
x handling of previous
v
i
r
ials
commit
|
commitdiff
|
tree
2017-02-09
Erik Lindahl
Wor
k
around f
a
l
s
e xlc-13
.
1
.
5 b
u
g in SIMD test
commit
|
commitdiff
|
tree
2017-02-07
Mark
A
b
r
aham
I
nt
r
oduced system preparation se
c
ti
o
n
t
o
user g
u
ide
commit
|
commitdiff
|
tree
2017-02-03
D
a
vid van
der
S
p
oe
l
Fixes SEGV
in gmx order
.
commit
|
commitdiff
|
tree
2016-10-11
Mark Abraham
Upd
a
te fo
r
FFTW 3
.
3
.
5
commit
|
commitdiff
|
tree
2016-09-18
Roland
Schulz
Fix m
a
th-test false
p
os
i
tive
commit
|
commitdiff
|
tree
2016-09-12
V
e
dran Mile
t
ić
Document
w
allc
y
cle
c
ounters and subcounters
commit
|
commitdiff
|
tree
2016-07-30
Vedran Miletić
Document
g
m
x
_cgsor
t
_t and gmx_domdec
_
sort_t struct
s
commit
|
commitdiff
|
tree
2016-07-09
E
r
ik Lindahl
Preve
n
t fragile
u
se cas
e
s of checkpoint appendi
n
g
commit
|
commitdiff
|
tree
2016-07-08
Erik Lind
a
hl
Update aff
i
n
i
ty checking for Intel compiler
commit
|
commitdiff
|
tree
2016-07-08
Erik L
i
n
d
ahl
Work
a
round c
o
mpiler
issue
w
ith r
a
ndom test
commit
|
commitdiff
|
tree
2016-07-08
Szilárd
P
áll
A
dd PDF metad
a
ta to the manual
commit
|
commitdiff
|
tree
2016-07-07
Erik Lindahl
R
e
duce
h
w
l
oc &
c
p
uid test requireme
n
ts
commit
|
commitdiff
|
tree
2016-07-07
Teemu Murtola
Change
h
andling for missing releng docs
commit
|
commitdiff
|
tree
2016-07-07
Szilárd Páll
Add user
g
u
ide info on C
U
DA application
clock
s
commit
|
commitdiff
|
tree
2016-07-07
Mark Abraham
Fix build if l
i
bcuda is found but nvc
c
i
s
no
t
commit
|
commitdiff
|
tree
2016-06-07
S
em
e
n Yesylev
s
kyy
Ad
d
ed man
u
al section about
e
mbedding p
r
oteins to
membranes
.
commit
|
commitdiff
|
tree
2016-06-05
Szilárd Páll
Add support for CUDA CC 6
.
0
/
6
.
1
commit
|
commitdiff
|
tree
2016-06-03
Berk Hess
H
a
n
d
le partia
l
ly
fr
o
zen
a
nd const
r
aine
d
a
t
om
s
commit
|
commitdiff
|
tree
2016-06-02
Szilárd Pá
l
l
Add en
v
.
var
.
to enable OpenCL
c
achin
g
commit
|
commitdiff
|
tree
2016-06-02
Szilár
d
Pál
l
Fix OpenCL binary
cache
file name
g
e
n
eration
commit
|
commitdiff
|
tree
2016-06-02
Rol
a
nd S
c
hulz
Fi
x
ICC 16u3 b
u
ild
commit
|
commitdiff
|
tree
2016-06-02
P
atrick Welche
Ensure IMD include
d
ependencies work
commit
|
commitdiff
|
tree
2016-05-29
Mark Abr
a
ham
Simplif
i
ed and
updated OpenCL compila
t
ion
commit
|
commitdiff
|
tree
2016-05-23
B
e
rk Hess
Fix bug in v-resc
a
le
thermost
a
t & r
e
plica exchan
g
e
commit
|
commitdiff
|
tree
2016-05-10
Erik Lindahl
Fixe
d
l
a
rge file issue on 32-bit platfo
r
ms
commit
|
commitdiff
|
tree
2016-05-08
Be
r
k
He
s
s
Updat
e
m
d
run termination info
commit
|
commitdiff
|
tree
2016-04-03
Berk He
s
s
Correct nrdf for 1
D
/2D
systems
commit
|
commitdiff
|
tree
2015-12-24
E
r
ik Lindahl
Extended SIM
D
, impleme
n
tation for IBM Po
w
er7/8 VSX
commit
|
commitdiff
|
tree
2015-12-21
E
rik
Lindahl
Extend
e
d SI
M
D, implementation for Blu
e
Gene/Q
commit
|
commitdiff
|
tree
2015-12-21
Eri
k
Lindahl
Extended SIMD implemen
t
ation
f
o
r
256-bit AVX and A
V
X2
commit
|
commitdiff
|
tree
2015-12-16
Erik Lindahl
Next-generation
S
IMD module, reference implementa
t
i
on
commit
|
commitdiff
|
tree
2015-10-30
E
rik Lindahl
Break depend
e
nc
e
of g
r
oup kerne
l
s on simd module
commit
|
commitdiff
|
tree
2015-09-30
R
ol
a
nd Schulz
Require C++11
commit
|
commitdiff
|
tree
2015-08-13
Mark
A
b
r
aham
Re-e
n
able multi-GPU
sup
p
ort in O
p
en
C
L for thread MP
I
commit
|
commitdiff
|
tree
2015-08-05
Erik Lindahl
Fix PGI comp
i
ler f
l
ag
commit
|
commitdiff
|
tree
2015-07-27
Er
i
k Lindahl
Mov
e
d additional gmxlib so
u
rces to C++
commit
|
commitdiff
|
tree
2015-07-26
Mark Abraham
Convert so
m
e md
r
un utility code t
o
C++
commit
|
commitdiff
|
tree
2015-07-26
Er
i
k Lindahl
Merge branch r
e
lease-
5
-1
commit
|
commitdiff
|
tree
2015-07-07
Erik Lindahl
Move QM
M
M sourc
e
to C++
commit
|
commitdiff
|
tree
2015-07-05
B
e
r
k
He
s
s
Fix
D
D
DLB st
a
te issue
commit
|
commitdiff
|
tree
2015-06-27
Eri
k
Lindahl
Fi
x
single-prec
.
softcore issue in 4
.
6 branch
commit
|
commitdiff
|
tree
2015-02-20
Erik
Lindahl
F
amous quote from
C
oll
e
en McCu
l
lough
commit
|
commitdiff
|
tree
2015-02-20
Eri
k
Lindah
l
Added
two po
p
-culture quotes from A
n
dy War
h
ol
.
commit
|
commitdiff
|
tree
2014-09-20
Eri
k
Lindahl
Fix
R
e
lWithDebInfo n
a
m
e
b
ugs, and use full opti
m
ization
.
commit
|
commitdiff
|
tree
2014-09-02
E
r
i
k
Li
n
dah
l
Fixed string var expansio
n
in CMak
e
d
u
e
t
o CMP0053
commit
|
commitdiff
|
tree
2014-08-10
Erik Lindahl
Make inter
n
a
l BLA
S
/LA
P
ACK mess
a
ges less noisy
commit
|
commitdiff
|
tree
2014-07-28
Roland Schulz
Add unit test for ra
n
dom/Threefry
commit
|
commitdiff
|
tree
2014-07-27
Er
i
k
Lindahl
Fix selection of xtc groups
not starti
n
g at index 0
commit
|
commitdiff
|
tree
2014-07-11
Erik L
i
ndah
l
Make AVX2 check
more r
o
bust
commit
|
commitdiff
|
tree
2014-06-24
Erik Lind
a
hl
Fi
x
ed recent
bug
with disp
.
corr
.
and vdwtype=sh
i
ft
commit
|
commitdiff
|
tree
2014-06-23
Erik Lind
a
hl
Enable terminus-specif
i
c atom tran
s
l
a
tion
commit
|
commitdiff
|
tree
2014-06-22
Erik Lindahl
Make log file opt
i
on
l
isting similar to mdp names
commit
|
commitdiff
|
tree
2014-06-21
Erik Lindahl
Make sure
m
asses
a
re
c
opie
d
from termi
n
i
d
ata
b
a
s
es
commit
|
commitdiff
|
tree
2014-03-31
Teemu Murtola
M
o
ve som
e
mat
h
headers away from lega
c
yheaders/
commit
|
commitdiff
|
tree
2014-03-16
E
rik Lindahl
Us
e
a
cons
t
ant instead
o
f sizeof(int)
f
or
SSE2
i
mme
d
i
a
t
e
.
.
.
commit
|
commitdiff
|
tree
2014-02-01
Erik Li
n
dahl
Us
e
pseud
o
-random inste
a
d of rando
m
s
t
r
eams
to intialize
.
.
.
commit
|
commitdiff
|
tree
2013-01-17
Roland
S
chulz
R
emove u
n
n
e
cessary
I
CC f
l
ags
a
ffe
c
t
ing
p
e
r
for
m
a
nce
commit
|
commitdiff
|
tree
2013-01-10
Erik Lin
d
ahl
Fixes SSE/AVX compilation under Windows
commit
|
commitdiff
|
tree
2013-01-09
Erik L
i
n
dahl
Added w
o
rk-around for
g
cc bug
in AVX in
t
rinsincs formal
.
.
.
commit
|
commitdiff
|
tree
2012-12-30
Eri
k
Lindahl
Fix
e
d GMXRC s
o
we are not polluting st
a
ndard sh
e
ll
.
.
.
commit
|
commitdiff
|
tree
2012-12-27
Erik Lindahl
Fixed error mes
s
age for zw
i
tterion residues
commit
|
commitdiff
|
tree
2012-12-20
E
rik Lind
a
hl
Fixed AVX256
double-precis
i
on kernels f
o
r gcc
commit
|
commitdiff
|
tree
2012-11-22
Er
i
k Lin
d
ahl
Fi
x
for icc 13
o
p
t
imizati
o
n-relat
e
d
issue an
d
TIP4P
.
.
.
commit
|
commitdiff
|
tree
2012-11-22
Erik Lin
d
ahl
Impleme
n
ted RMS-based fo
r
c
e to
l
era
n
c
e
i
n gmxcheck
commit
|
commitdiff
|
tree
2012-11-22
Erik Lindahl
Fixed LJ-14
e
r
ror
i
n free energy
commit
|
commitdiff
|
tree
2012-11-09
E
rik Li
n
da
h
l
Removed old (n
o
w
unused) bl
u
egene
k
ern
e
ls
.
commit
|
commitdiff
|
tree
2012-11-09
E
r
ik Lindah
l
Removed unused old kernel genera
t
or
commit
|
commitdiff
|
tree
2012-11-09
E
r
ik L
i
ndah
l
Removal of stale Fortra
n
/Power6 kernels
commit
|
commitdiff
|
tree
2012-11-09
Erik Li
n
dahl
Removal o
f
stal
e
Fortran k
e
rnels
commit
|
commitdiff
|
tree
2012-11-08
Erik Lindahl
Fixed
bug in
th
e
new switch-m
o
dified interacti
o
ns in
.
.
.
commit
|
commitdiff
|
tree
2012-11-08
E
r
ik Lindahl
A
llo
w
rcoulomb=rlistlo
n
g for PME with
n
stcalcl
r
=1
commit
|
commitdiff
|
tree
2012-06-21
Erik L
i
ndahl
Fixed
g
c
c i
n
lin
e
ass
e
mbl
y
issue with PIC and older
.
.
.
commit
|
commitdiff
|
tree
2012-06-16
Erik
Lindahl
N
ew CPU det
e
ction & AV
X
/
S
SE
code, removed raw
assembl
y
.
.
.
commit
|
commitdiff
|
tree
2011-09-13
Erik Lindahl
Int
r
oduced differen
t
options for pd
b
2gmx ter
m
ini
introd
u
c
t
io
.
.
.
commit
|
commitdiff
|
tree
2011-09-13
Er
i
k
Lindahl
Fixed incorrect
i
on AmberGS
forc
e
field (redmine
#
7
2
8)
commit
|
commitdiff
|
tree
2011-05-05
Erik Lin
d
ahl
Mer
g
e br
a
n
ch 'release-4-5-
p
atches' of
g
i
t
.
gromacs
.
org
.
.
.
commit
|
commitdiff
|
tree
2011-05-05
E
r
i
k
Lindahl
U
p
date doc to
clarify t
h
at Amber nuc
l
ei
c
para
m
s are
.
.
.
commit
|
commitdiff
|
tree
2011-05-05
Eri
k
Lindahl
Merge
b
r
an
c
h
'
m
a
s
t
er' of git
.
gromacs
.
o
rg:gromacs
commit
|
commitdiff
|
tree
2011-05-05
E
r
ik Li
n
d
a
hl
Updat
e
doc to
c
larify
that Amber nucleic param
s
are
.
.
.
commit
|
commitdiff
|
tree
2011-01-30
Erik Li
n
dahl
Improve
d
PBC handling fo
r
large m
o
lecules during cluster P
B
C
commit
|
commitdiff
|
tree
2011-01-30
Erik Lindahl
Fi
x
ed the p
b
c clust
e
r opti
o
n
of trj
c
onv by switchi
n
g
.
.
.
commit
|
commitdiff
|
tree
2010-10-09
Erik Lin
d
ahl
Merge branch '
r
e
l
ease-4-5-pa
t
c
hes' of git
.
g
romacs
.
org
.
.
.
commit
|
commitdiff
|
tree
2010-10-09
Erik Lindah
l
Fixed uniniti
a
lized v
a
ri
a
ble war
n
ing
i
n grompp
.
c
commit
|
commitdiff
|
tree
2010-09-01
E
r
ik Lind
a
hl
R
emoved lots of unneces
s
ar
y
messages
t
o stdout from
.
.
.
commit
|
commitdiff
|
tree
2010-09-01
Eri
k
Lindahl
Added Gerrit
t
o the
l
ist of authors
.
Sorry
f
or forgetting
.
.
.
commit
|
commitdiff
|
tree
2010-08-31
Erik
Lindahl
Made
the o
p
ti
o
ns progr
a
m fo
r
th
e
late
x
manual compile
.
.
.
commit
|
commitdiff
|
tree
2010-08-31
Erik
L
i
ndah
l
Fix
e
d
ty
p
o in src/c
o
ntrib/Makefile
.
am
commit
|
commitdiff
|
tree
2010-08-31
E
r
ik Li
n
dahl
Fixed
i
ncorrect cal
l
t
o gmx_finalize()
in
gmx_pme_error()
commit
|
commitdiff
|
tree
2010-08-31
Erik L
i
ndahl
Ad
d
ed final n
e
wline to avoid compiler warning in
s
fa
c
tor
.
h
commit
|
commitdiff
|
tree
2010-08-31
Erik
Lindahl
Merge branch 're
l
ease-4-5-
p
atches' of git
.
gr
o
macs
.
org
.
.
.
commit
|
commitdiff
|
tree
2010-08-31
Erik Lindahl
Added Cpack
s
upp
o
rt
commit
|
commitdiff
|
tree
2010-08-31
Erik
L
ind
a
h
l
Add
e
d
l
ab
e
l w
r
iti
n
g capabi
l
it
y
to editcon
f
when used
.
.
.
commit
|
commitdiff
|
tree
2010-08-31
Erik Lindah
l
Added check for <2 frames when autocorrelation is requested
.
.
.
commit
|
commitdiff
|
tree
2010-08-31
Erik Lindahl
M
o
ved buggy an
d
unsuppo
r
ted
g
_sdf to
contrib
dire
c
t
ory
.
.
.
commit
|
commitdiff
|
tree
2010-08-30
Erik Linda
h
l
Improved h
a
n
d
ling of in
c
lud
e
paths i
n
g
mxc
p
p fr
o
m T
e
emu
commit
|
commitdiff
|
tree
2010-08-27
Erik Lindahl
Merge b
r
an
c
h
'
releas
e
-4-5-pa
t
ches'
commit
|
commitdiff
|
tree
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