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Fix duplicate warning
2016-05-10
E
r
ik Lindahl
Fixe
d
large file issue on 32-b
i
t platforms
commit
|
commitdiff
|
tree
2016-05-08
Berk H
e
ss
Upd
a
te mdrun termination
i
nfo
commit
|
commitdiff
|
tree
2016-04-03
Berk Hess
Correct nrdf f
o
r 1D/2D systems
commit
|
commitdiff
|
tree
2015-12-24
Erik
Lindahl
Extended
SI
M
D, implementation
f
o
r
IBM
P
ower7/8 VSX
commit
|
commitdiff
|
tree
2015-12-21
Erik Lindahl
Extended SIMD,
implementation for BlueGene/Q
commit
|
commitdiff
|
tree
2015-12-21
Erik Lindahl
Exte
n
ded S
I
MD imple
m
entati
o
n for 256-bit
AVX and AVX
2
commit
|
commitdiff
|
tree
2015-12-16
E
rik Lindahl
N
e
xt-gener
a
tion
S
I
MD
mo
d
u
l
e
,
reference implementation
commit
|
commitdiff
|
tree
2015-10-30
E
r
i
k
Lindahl
B
r
ea
k
dependence of group k
e
rnel
s
on simd module
commit
|
commitdiff
|
tree
2015-09-30
R
ola
n
d
S
c
hulz
Require C++11
commit
|
commitdiff
|
tree
2015-08-13
Mark Ab
r
aha
m
Re-enable m
u
lti-G
P
U support in Op
e
n
CL f
o
r
t
hread MPI
commit
|
commitdiff
|
tree
2015-08-05
Erik L
i
nda
h
l
Fix PGI compiler flag
commit
|
commitdiff
|
tree
2015-07-27
Erik Lindahl
Moved
a
d
d
i
tion
a
l gmxlib sources to C++
commit
|
commitdiff
|
tree
2015-07-26
Mar
k
Ab
r
aham
Convert s
o
me
m
d
r
un
u
tility code to C++
commit
|
commitdiff
|
tree
2015-07-26
Erik Lindahl
Merge br
a
nch rele
a
se-
5
-1
commit
|
commitdiff
|
tree
2015-07-07
Erik Lin
d
ahl
Mov
e
QMMM source to C++
commit
|
commitdiff
|
tree
2015-07-05
Ber
k
Hess
Fix DD DLB state i
s
sue
commit
|
commitdiff
|
tree
2015-06-27
Erik Lin
d
ahl
Fix
s
ingle-pre
c
.
sof
t
core issue in 4
.
6 branch
commit
|
commitdiff
|
tree
2015-02-20
Erik L
i
ndahl
F
amous quote from Colleen
M
c
C
ullough
commit
|
commitdiff
|
tree
2015-02-20
Eri
k
L
i
ndahl
Ad
d
ed
t
wo pop-cultu
r
e quotes from
Andy Warh
o
l
.
commit
|
commitdiff
|
tree
2014-09-20
Erik L
i
ndahl
Fix RelWithDeb
I
nfo name bugs, and use
f
ull optimization
.
commit
|
commitdiff
|
tree
2014-09-02
Erik Lin
d
ahl
F
ixed string var expan
s
ion in CMake due t
o
CMP0053
commit
|
commitdiff
|
tree
2014-08-10
E
r
ik
L
indahl
Make
i
n
tern
a
l BLAS/L
A
PACK messages less noisy
commit
|
commitdiff
|
tree
2014-07-28
Roland Schulz
Add unit test for random/Threefry
commit
|
commitdiff
|
tree
2014-07-27
Er
i
k Lindahl
F
ix selecti
o
n of xtc
groups not st
a
rting at index 0
commit
|
commitdiff
|
tree
2014-07-11
Erik Lin
d
ah
l
Make AV
X
2
check
more robust
commit
|
commitdiff
|
tree
2014-06-24
Erik Lindahl
Fixed recent bug wi
t
h
disp
.
corr
.
and vdw
t
ype=sh
i
ft
commit
|
commitdiff
|
tree
2014-06-23
Eri
k
Lindahl
E
n
ab
l
e ter
m
inus-specific atom
tran
s
lation
commit
|
commitdiff
|
tree
2014-06-22
Eri
k
Lin
d
ahl
Ma
k
e log file option
lis
t
i
ng
sim
i
la
r
to
m
dp
names
commit
|
commitdiff
|
tree
2014-06-21
Erik Lin
d
ahl
M
a
k
e
sur
e
masses a
r
e
c
o
p
ie
d
from
t
ermini
databases
commit
|
commitdiff
|
tree
2014-03-31
Te
e
mu Murto
l
a
Move some math
head
e
rs away from legacyheaders/
commit
|
commitdiff
|
tree
2014-03-16
Er
i
k
L
i
nd
a
hl
Use
a constant instead of si
z
eof(int
)
for
SSE2 i
m
medi
a
t
e
.
.
.
commit
|
commitdiff
|
tree
2014-02-01
Erik Lindahl
Use pse
u
do
-
random inst
e
ad of
random
strea
m
s to intialize
.
.
.
commit
|
commitdiff
|
tree
2013-01-17
Roland
Schu
l
z
Remove
u
nnecessary
I
CC flags affecting performance
commit
|
commitdiff
|
tree
2013-01-10
E
r
ik Lindahl
Fixes SSE/AVX compilation under Window
s
commit
|
commitdiff
|
tree
2013-01-09
Erik L
i
ndahl
Added work-around
for gcc bu
g
in AVX intrinsincs form
a
l
.
.
.
commit
|
commitdiff
|
tree
2012-12-30
Eri
k
Lindahl
Fixed GMX
R
C
so we are not polluting
s
tanda
r
d shel
l
.
.
.
commit
|
commitdiff
|
tree
2012-12-27
Erik Li
n
da
h
l
Fixed error me
s
s
a
ge
f
or
zwi
t
t
e
rion residue
s
commit
|
commitdiff
|
tree
2012-12-20
Er
i
k L
i
ndahl
Fixe
d
AVX256
double-
p
recisi
o
n k
e
rnels
f
or
g
cc
commit
|
commitdiff
|
tree
2012-11-22
Erik Lindahl
F
i
x fo
r
icc
13 optimization-rel
a
te
d
issue and TIP4P
.
.
.
commit
|
commitdiff
|
tree
2012-11-22
E
r
ik Lin
d
a
h
l
Implemented RMS-based force t
o
lerance i
n
g
mx
c
h
e
ck
commit
|
commitdiff
|
tree
2012-11-22
E
r
ik
L
i
ndahl
Fixed
L
J-14
e
rror in free ener
g
y
commit
|
commitdiff
|
tree
2012-11-09
Erik
L
indahl
Remov
e
d old (now unus
e
d) bl
u
egene
ke
r
nel
s
.
commit
|
commitdiff
|
tree
2012-11-09
Erik Lindahl
R
e
mov
e
d unused ol
d
kernel g
e
nerato
r
commit
|
commitdiff
|
tree
2012-11-09
Erik Lindahl
Re
m
ova
l
of st
a
le Fortran/
P
ower6
k
ernels
commit
|
commitdiff
|
tree
2012-11-09
Erik
L
i
n
dahl
Removal of stale Fortran kernel
s
commit
|
commitdiff
|
tree
2012-11-08
Erik L
i
ndah
l
Fixed bug in th
e
new switch-m
o
dified
i
nte
r
actions in
.
.
.
commit
|
commitdiff
|
tree
2012-11-08
Erik Lindah
l
Allow
r
coulomb=rl
i
s
tlo
n
g for PME with nstcalc
l
r=
1
commit
|
commitdiff
|
tree
2012-06-21
Erik Lin
d
ah
l
Fixed gcc i
n
line assembly issue with PIC and ol
d
er
.
.
.
commit
|
commitdiff
|
tree
2012-06-16
Erik Linda
h
l
New CPU detection & AVX/S
S
E cod
e
,
r
emoved raw assembly
.
.
.
commit
|
commitdiff
|
tree
2011-09-13
Er
i
k Lindahl
Introduced different op
t
ions for pdb2gm
x
termini i
n
troductio
.
.
.
commit
|
commitdiff
|
tree
2011-09-13
E
r
ik Li
n
dahl
Fi
x
ed incorrection A
m
berGS force fi
e
l
d
(re
d
mine #728)
commit
|
commitdiff
|
tree
2011-05-05
E
ri
k
L
i
n
dahl
Merge branch
'release
-
4-5-
p
atches
'
of
g
i
t
.
gr
o
m
acs
.
org
.
.
.
commit
|
commitdiff
|
tree
2011-05-05
Erik Li
n
dahl
Update doc to clarify tha
t
Amber nucleic pa
r
ams are
.
.
.
commit
|
commitdiff
|
tree
2011-05-05
E
r
ik Lindahl
Merge branc
h
'maste
r
' o
f
git
.
g
roma
c
s
.
org:grom
a
cs
commit
|
commitdiff
|
tree
2011-05-05
Erik Lindahl
Update doc
t
o clarify
t
hat Amber nuc
l
eic par
a
ms are
.
.
.
commit
|
commitdiff
|
tree
2011-01-30
Erik Lindahl
Imp
r
o
v
ed
P
BC handling for large
molec
u
l
es during c
l
u
s
ter PBC
commit
|
commitdiff
|
tree
2011-01-30
Erik Lindahl
Fixed th
e
pbc
cluster
o
p
t
ion of tr
j
conv by swit
c
hi
n
g
.
.
.
commit
|
commitdiff
|
tree
2010-10-09
Erik L
i
ndahl
Merge branch 're
l
e
ase-4-
5
-pa
t
ches'
of git
.
gromac
s
.
org
.
.
.
commit
|
commitdiff
|
tree
2010-10-09
Erik Li
n
dahl
Fixed u
n
initialized
variable warning in grompp
.
c
commit
|
commitdiff
|
tree
2010-09-01
Eri
k
L
i
n
dahl
Removed lots of u
n
necessary messages to st
d
out from
.
.
.
commit
|
commitdiff
|
tree
2010-09-01
Erik Lindahl
A
dd
e
d Gerr
i
t to the l
i
st of au
t
ho
r
s
.
Sorry for fo
r
ge
t
ting
.
.
.
commit
|
commitdiff
|
tree
2010-08-31
E
r
i
k
L
indahl
Made t
h
e
options pro
g
ram
for
the latex manual
c
ompile
.
.
.
commit
|
commitdiff
|
tree
2010-08-31
Erik L
i
n
d
ahl
Fixed
t
ypo in src/contrib/Makefi
l
e
.
a
m
commit
|
commitdiff
|
tree
2010-08-31
Erik Lindahl
Fixed
i
n
c
orrect
c
all to g
m
x_
f
inaliz
e
() in gm
x
_pme_error()
commit
|
commitdiff
|
tree
2010-08-31
Erik
L
indahl
A
d
ded fi
n
al newli
n
e to avo
i
d co
m
piler warning
in sfactor
.
h
commit
|
commitdiff
|
tree
2010-08-31
E
rik Lindahl
Merge bra
n
c
h
'rel
e
ase-4-5-patch
e
s' of
git
.
grom
a
cs
.
org
.
.
.
commit
|
commitdiff
|
tree
2010-08-31
Erik Lindahl
Added Cpack support
commit
|
commitdiff
|
tree
2010-08-31
Er
i
k Lindahl
Ad
d
ed la
b
el writing c
a
pa
b
ility to
e
ditcon
f
when
u
sed
.
.
.
commit
|
commitdiff
|
tree
2010-08-31
Erik Lindahl
A
dded check for <2
f
rames when autocorrelation is req
u
ested
.
.
.
commit
|
commitdiff
|
tree
2010-08-31
Erik Lindah
l
Moved
b
uggy and unsuppor
t
ed g_sdf to contrib d
i
r
e
ctory
.
.
.
commit
|
commitdiff
|
tree
2010-08-30
Erik L
i
ndahl
Imp
r
ove
d
hand
l
ing o
f
include paths in gmxcp
p
from
T
eem
u
commit
|
commitdiff
|
tree
2010-08-27
Erik Lind
a
hl
Merge bra
n
ch 'r
e
l
e
ase
-
4-5-patches'
commit
|
commitdiff
|
tree
2010-08-27
Erik L
i
nd
a
hl
Added
lo
n
ger list of authors
.
.
.
commit
|
commitdiff
|
tree
2010-08-27
Erik Li
n
dah
l
Merge branch 'release-4-5
-
patches' of g
i
t
.
gromacs
.
org
.
.
.
commit
|
commitdiff
|
tree
2010-08-27
Er
i
k Lindahl
Ad
d
ed ch
e
ck for SSE2 support t
o
use general
i
zed born
.
.
.
commit
|
commitdiff
|
tree
2010-08-27
Erik
Lin
d
ahl
Resolved merge conflict in
gmx_membed
.
c
commit
|
commitdiff
|
tree
2010-08-27
Erik Lindahl
Merge branch 'release-
4
-5-p
a
tches' of git
.
gromac
s
.
org
.
.
.
commit
|
commitdiff
|
tree
2010-08-27
Erik
L
indahl
Fixed gmxcpp t
o
always use
u
nix path separators in
.
.
.
commit
|
commitdiff
|
tree
2010-08-27
Erik Lindahl
Merge branch 'release-4-5-patche
s
'
of git
.
gr
o
mac
s
.
org
.
.
.
commit
|
commitdiff
|
tree
2010-08-27
Eri
k
Lindahl
Fi
x
ed a
n
other uninitialized
v
ariable warnin
g
in gmx_energy
.
c
commit
|
commitdiff
|
tree
2010-08-27
Erik Linda
h
l
Ad
d
curre
n
t path
(
.
/) to topol
.
top
i
nclude when
force
.
.
.
commit
|
commitdiff
|
tree
2010-08-27
E
r
ik Lindah
l
Do
n
t write EOF wa
r
ni
n
gs to s
t
dout
e
v
ery time we chec
k
point
.
.
.
commit
|
commitdiff
|
tree
2010-08-27
Erik Lindahl
M
e
rg
e
branch '
r
elease-4-
5
-patches' of
git
.
gro
m
ac
s
.
org
.
.
.
commit
|
commitdiff
|
tree
2010-08-27
Erik Linda
h
l
Fixed first s
t
a
t
emement occuri
n
g before
variable
d
eclara
t
ion
.
.
.
commit
|
commitdiff
|
tree
2010-08-27
Erik Linda
h
l
Added trjconv check
f
or topo
l
ogy prescence, see bugzilla 526
commit
|
commitdiff
|
tree
2010-08-26
Erik
L
ind
a
hl
Merge branch
'releas
e
-
4
-5-patches' of git
.
groma
c
s
.
org
.
.
.
commit
|
commitdiff
|
tree
2010-08-26
Erik Lindahl
Mo
d
ified p
d
b2gmx to automatically pick the force field
.
.
.
commit
|
commitdiff
|
tree
2010-08-26
Erik Lindahl
F
i
xe
d
poi
n
ter typo in p
a
tch from
A
lexey Shvetsov
commit
|
commitdiff
|
tree
2010-08-26
E
rik
L
indahl
Added PBC checking patch
t
o g_cl
u
s
t
er from Alexey Shvetsov
.
.
.
commit
|
commitdiff
|
tree
2010-08-26
Erik Li
n
dahl
Merge branch 'r
e
lease-4-5-patches'
o
f git
.
gromacs
.
o
rg
.
.
.
commit
|
commitdiff
|
tree
2010-08-26
Erik Lindahl
M
o
d
i
fied pdb2g
m
x to no
t
ac
c
e
p
t extra hydro
g
e
n at
o
ms
.
.
.
commit
|
commitdiff
|
tree
2010-08-26
Erik
L
indahl
Me
r
ge branch 'release
-
4-5
-
patches' of git
.
gromacs
.
org
.
.
.
commit
|
commitdiff
|
tree
2010-08-26
Erik Lin
d
ahl
true/false inp
u
t settings sho
u
ld be called bool
i
ns
t
ead
.
.
.
commit
|
commitdiff
|
tree
2010-08-26
Erik L
i
ndahl
Merge branc
h
'releas
e
-
4-5-pa
t
ches' of
g
i
t
.
gromacs
.
org
.
.
.
commit
|
commitdiff
|
tree
2010-08-26
E
r
ik
Lin
d
ahl
Re
v
ert "
M
a
d
e pdb2gm
x
be s
l
i
g
htly more hel
p
ful when
.
.
.
commit
|
commitdiff
|
tree
2010-08-26
Erik L
i
ndahl
Upd
a
ted com
p
l
etio
n
s for
4
.
5 rel
e
ase
commit
|
commitdiff
|
tree
2010-08-26
Erik L
i
ndahl
Made /
u
s
r/loca
l
/gr
o
macs default in
s
tallation path in
.
.
.
commit
|
commitdiff
|
tree
2010-08-26
Erik L
i
nd
a
hl
U
pdated htm
l
documentation for rele
a
se 4
.
5
commit
|
commitdiff
|
tree
2010-08-26
Erik Lin
d
a
h
l
Updated
man
u
al pages, n
o
w with correct version (
4
.
5
.
.
.
commit
|
commitdiff
|
tree
2010-08-26
E
r
ik Lindahl
Fix for wa
r
ning in ngmx makefile
commit
|
commitdiff
|
tree
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