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Fix math-test false positive
2016-09-18
R
oland Schulz
Fix math-test false
p
ositive
commit
|
commitdiff
|
tree
2016-09-12
Vedran Miletić
Do
c
ume
n
t wallcy
c
le counters a
n
d subcounters
commit
|
commitdiff
|
tree
2016-07-30
Vedran M
i
l
e
ti
ć
Document gmx_cgsort_t and gmx_domdec_
s
ort_t structs
commit
|
commitdiff
|
tree
2016-07-09
Erik Lin
d
ahl
Prev
e
n
t
f
ragile use cases o
f
ch
e
ck
p
oi
n
t
a
ppending
commit
|
commitdiff
|
tree
2016-07-08
E
r
i
k
L
ind
a
hl
U
p
date aff
i
n
i
ty checking for Intel compiler
commit
|
commitdiff
|
tree
2016-07-08
Erik Linda
h
l
Work around compi
l
er issue with random test
commit
|
commitdiff
|
tree
2016-07-08
Szilárd P
á
l
l
Add PDF metad
a
ta to the
m
anual
commit
|
commitdiff
|
tree
2016-07-07
Eri
k
Lindahl
Re
d
uce hwloc & cpuid te
s
t
requirements
commit
|
commitdiff
|
tree
2016-07-07
Tee
m
u
M
urtola
Change handling for missing releng docs
commit
|
commitdiff
|
tree
2016-07-07
Szilárd P
á
ll
Add user gu
i
de in
f
o on CUDA applica
t
ion clocks
commit
|
commitdiff
|
tree
2016-07-07
Mark Abraham
Fix build if libcud
a
is found but
n
vcc is n
o
t
commit
|
commitdiff
|
tree
2016-06-07
Semen Ye
s
ylevskyy
Added m
a
nual sectio
n
a
bout e
m
be
d
ding proteins
to me
m
branes
.
commit
|
commitdiff
|
tree
2016-06-05
Szilárd Páll
Add sup
p
ort for CUDA CC 6
.
0/6
.
1
commit
|
commitdiff
|
tree
2016-06-03
B
e
rk He
s
s
Handle partially frozen and c
o
n
strain
e
d
at
o
ms
commit
|
commitdiff
|
tree
2016-06-02
S
zi
l
árd Páll
Add en
v
.
var
.
to enab
l
e
Ope
n
CL cac
h
ing
commit
|
commitdiff
|
tree
2016-06-02
Szi
l
árd Páll
F
i
x OpenCL bi
n
ary cache file
n
ame gener
a
tion
commit
|
commitdiff
|
tree
2016-06-02
Roland Schulz
Fix
ICC 16u3 build
commit
|
commitdiff
|
tree
2016-06-02
Patric
k
Welche
Ensure IMD
i
nclude dependencies work
commit
|
commitdiff
|
tree
2016-05-29
Mar
k
A
b
r
a
ham
Simp
l
i
f
i
ed and upda
t
ed OpenCL compil
a
ti
o
n
commit
|
commitdiff
|
tree
2016-05-23
B
e
r
k Hess
Fix
b
u
g in v-
r
escale thermosta
t
&
replica
e
xchange
commit
|
commitdiff
|
tree
2016-05-10
Erik Lind
a
hl
Fixed large file issue on 32-bit
pl
a
t
f
orms
commit
|
commitdiff
|
tree
2016-05-08
B
erk Hes
s
Update
m
drun termination i
n
fo
commit
|
commitdiff
|
tree
2016-04-03
Berk Hess
Correct nr
d
f for 1
D
/2D
sys
t
ems
commit
|
commitdiff
|
tree
2015-12-24
Erik Lindahl
Extende
d
S
I
MD, implementation for IBM P
o
w
er7/8
V
SX
commit
|
commitdiff
|
tree
2015-12-21
Erik L
i
ndahl
Exten
d
ed SIMD, implementation for BlueG
e
ne
/
Q
commit
|
commitdiff
|
tree
2015-12-21
Erik Lindahl
Exte
n
ded SIMD imple
m
e
n
tation f
o
r 256-bi
t
AV
X
and AVX2
commit
|
commitdiff
|
tree
2015-12-16
Eri
k
Lindahl
Next-gene
r
ation SIMD module, refer
e
nce
implementation
commit
|
commitdiff
|
tree
2015-10-30
E
rik Lindahl
Break
d
ependence of grou
p
k
e
r
nels on s
i
md mod
u
le
commit
|
commitdiff
|
tree
2015-09-30
Roland
S
chulz
Re
q
uire C++11
commit
|
commitdiff
|
tree
2015-08-13
Mark Abr
a
ha
m
Re-enable mult
i
-GPU sup
p
ort in OpenCL
for thre
a
d M
P
I
commit
|
commitdiff
|
tree
2015-08-05
Erik Lindahl
F
i
x
P
G
I
c
o
mpi
l
er flag
commit
|
commitdiff
|
tree
2015-07-27
E
rik Lindahl
M
o
ved
additio
n
al gmxlib sou
r
ce
s
to C++
commit
|
commitdiff
|
tree
2015-07-26
Mark Abraham
C
onvert some m
d
run utility code to
C
++
commit
|
commitdiff
|
tree
2015-07-26
Erik Lindahl
Merge bra
n
ch r
e
le
a
se-
5
-1
commit
|
commitdiff
|
tree
2015-07-07
Eri
k
L
i
n
dahl
Move Q
M
MM source t
o
C++
commit
|
commitdiff
|
tree
2015-07-05
Berk Hess
F
i
x DD DLB stat
e
issue
commit
|
commitdiff
|
tree
2015-06-27
E
r
ik L
i
ndahl
Fix si
n
gle-pr
e
c
.
softcor
e
issue in 4
.
6 branch
commit
|
commitdiff
|
tree
2015-02-20
E
r
ik Lindah
l
Famous quot
e
from Colle
e
n McCullou
g
h
commit
|
commitdiff
|
tree
2015-02-20
E
rik Lindahl
Added two po
p
-cult
u
r
e quotes from Andy Warhol
.
commit
|
commitdiff
|
tree
2014-09-20
Erik Lindahl
Fix RelWithDebInfo name
b
u
gs, an
d
use full o
p
timizatio
n
.
commit
|
commitdiff
|
tree
2014-09-02
E
r
ik
Lindahl
Fixe
d
s
t
ri
n
g
var e
x
p
a
nsion in CMake due to CMP0053
commit
|
commitdiff
|
tree
2014-08-10
Eri
k
Lindahl
Make inte
r
na
l
BLAS
/
LAPACK messages le
s
s
n
oisy
commit
|
commitdiff
|
tree
2014-07-28
Roland Schulz
Add unit test f
o
r random/
T
hreefry
commit
|
commitdiff
|
tree
2014-07-27
Erik Lindahl
Fix
selectio
n
of xtc groups not star
t
i
n
g at
i
ndex 0
commit
|
commitdiff
|
tree
2014-07-11
Erik Lindahl
Make AVX2 check more robust
commit
|
commitdiff
|
tree
2014-06-24
Erik Lin
d
ahl
Fixe
d
rece
n
t bug with
d
isp
.
co
r
r
.
a
nd vd
w
type=shift
commit
|
commitdiff
|
tree
2014-06-23
Erik
L
indahl
Enabl
e
term
i
nus-sp
e
c
i
fic atom tran
s
l
a
tion
commit
|
commitdiff
|
tree
2014-06-22
Eri
k
Lindahl
M
a
ke
l
og
file o
p
t
i
on listing similar to
mdp n
a
mes
commit
|
commitdiff
|
tree
2014-06-21
Erik Linda
h
l
Mak
e
sure masses are copied f
r
om
t
e
rmin
i
data
b
ases
commit
|
commitdiff
|
tree
2014-03-31
Teemu Murtola
Move
some math
headers away fro
m
legacyheade
r
s/
commit
|
commitdiff
|
tree
2014-03-16
Erik Lindahl
Use a constant
ins
t
ead of sizeof(int) for SSE2 immediat
e
.
.
.
commit
|
commitdiff
|
tree
2014-02-01
Erik Lindahl
Use
p
s
e
udo-random i
n
stead
of random streams to in
t
iali
z
e
.
.
.
commit
|
commitdiff
|
tree
2013-01-17
Ro
l
and Schulz
Remove unnecess
a
ry I
C
C flags
a
f
fecting perf
o
rmance
commit
|
commitdiff
|
tree
2013-01-10
Erik Li
n
dahl
Fixes
SSE/AV
X
compi
l
a
t
ion u
n
der Windows
commit
|
commitdiff
|
tree
2013-01-09
Erik L
i
n
d
ahl
Added
w
ork-around for gcc bu
g
in
A
VX in
t
rinsincs formal
.
.
.
commit
|
commitdiff
|
tree
2012-12-30
Er
i
k Lindahl
Fix
e
d GMXRC so
w
e
a
re not pollut
i
ng s
t
anda
r
d shell
.
.
.
commit
|
commitdiff
|
tree
2012-12-27
E
rik Lind
a
h
l
Fix
e
d
e
rror mess
a
ge
f
or zwi
t
t
e
r
i
on residues
commit
|
commitdiff
|
tree
2012-12-20
Erik Lindahl
Fixed
A
V
X
256 d
o
u
b
le-preci
s
ion kernels f
o
r gcc
commit
|
commitdiff
|
tree
2012-11-22
Erik Lind
a
hl
Fix for icc 13 optimization
-
rela
t
ed iss
u
e and TIP4P
.
.
.
commit
|
commitdiff
|
tree
2012-11-22
E
rik Lindahl
Implemen
t
ed RM
S
-based force
t
olerance
in gmxcheck
commit
|
commitdiff
|
tree
2012-11-22
Erik Lindahl
Fixed LJ-14
error
i
n free ener
g
y
commit
|
commitdiff
|
tree
2012-11-09
Erik Lindahl
Removed
o
l
d
(now
u
nused)
b
luegen
e
kern
e
ls
.
commit
|
commitdiff
|
tree
2012-11-09
Erik
Lindahl
Removed unused ol
d
kerne
l
generato
r
commit
|
commitdiff
|
tree
2012-11-09
E
r
ik Lindahl
Removal of stale Fo
r
tra
n
/
Power6 kernels
commit
|
commitdiff
|
tree
2012-11-09
Erik L
i
ndahl
R
emoval of stale For
t
ran kern
e
ls
commit
|
commitdiff
|
tree
2012-11-08
Erik
Linda
h
l
Fi
x
ed bug
i
n
t
he
n
ew switch-modifi
e
d inter
a
cti
o
n
s in
.
.
.
commit
|
commitdiff
|
tree
2012-11-08
E
r
ik
Li
n
dahl
Allo
w
rcoulomb
=
rlistlong for PME with nstcalc
l
r=1
commit
|
commitdiff
|
tree
2012-06-21
E
r
ik Lindahl
Fixe
d
g
c
c
inl
i
n
e
assembly
i
s
sue w
i
t
h PI
C
and ol
d
er
.
.
.
commit
|
commitdiff
|
tree
2012-06-16
Erik Lind
a
hl
New CPU detection & AV
X
/S
S
E co
d
e, r
e
m
o
ved ra
w
assembly
.
.
.
commit
|
commitdiff
|
tree
2011-09-13
Er
i
k Lindah
l
Introduced different op
t
i
o
ns for p
d
b2gmx termini introdu
c
tio
.
.
.
commit
|
commitdiff
|
tree
2011-09-13
E
rik Lin
d
ahl
Fixed incorrection
A
m
berGS f
o
r
c
e
field (redmi
n
e #728
)
commit
|
commitdiff
|
tree
2011-05-05
Erik Lind
a
hl
Merge b
r
anch
'release-4-5
-
patches' of git
.
gro
m
acs
.
org
.
.
.
commit
|
commitdiff
|
tree
2011-05-05
Erik Lindahl
Updat
e
d
oc t
o
clar
i
fy th
a
t Amber nucleic params are
.
.
.
commit
|
commitdiff
|
tree
2011-05-05
Erik Lindahl
Merge branch 'm
a
ster' o
f
git
.
g
r
o
m
acs
.
org:gromacs
commit
|
commitdiff
|
tree
2011-05-05
E
r
i
k
Lindahl
Up
d
ate
d
oc to clarify
t
hat Ambe
r
nucleic par
a
ms are
.
.
.
commit
|
commitdiff
|
tree
2011-01-30
E
r
ik Lin
d
ahl
I
mproved PBC handling f
o
r lar
g
e molecules during cl
u
ster PBC
commit
|
commitdiff
|
tree
2011-01-30
Erik Linda
h
l
Fixed the p
b
c cl
u
st
e
r option of
t
rjco
n
v
by switching
.
.
.
commit
|
commitdiff
|
tree
2010-10-09
Erik Lin
d
ahl
Merge
b
ranch
'
r
e
l
ea
s
e-4-5-patch
e
s
'
of git
.
gro
m
acs
.
org
.
.
.
commit
|
commitdiff
|
tree
2010-10-09
Er
i
k
Lind
a
hl
F
ixed uninitialized
variable warning in grompp
.
c
commit
|
commitdiff
|
tree
2010-09-01
Erik Lindahl
Rem
o
v
ed lots of unnecessary messages to
stdout
f
rom
.
.
.
commit
|
commitdiff
|
tree
2010-09-01
Erik Lindahl
Added
G
errit to
t
he list
of authors
.
S
o
r
ry
for forgetting
.
.
.
commit
|
commitdiff
|
tree
2010-08-31
Erik Lin
d
ahl
Made the option
s
pro
g
ram for the
l
atex manua
l
compile
.
.
.
commit
|
commitdiff
|
tree
2010-08-31
Erik Lindahl
Fixed typo
i
n src
/
contrib/Makefile
.
am
commit
|
commitdiff
|
tree
2010-08-31
Er
i
k Lindah
l
Fixed in
c
orrect
call to gmx_finalize()
in gmx_pme_error()
commit
|
commitdiff
|
tree
2010-08-31
Erik L
i
ndah
l
Added fina
l
newline to a
v
oid compiler wa
r
n
i
ng in sfactor
.
h
commit
|
commitdiff
|
tree
2010-08-31
Erik Lind
a
h
l
Merge br
a
nch 'r
e
lease-4-
5
-
patches' of
g
it
.
g
romacs
.
o
r
g
.
.
.
commit
|
commitdiff
|
tree
2010-08-31
Eri
k
L
i
ndahl
Add
e
d Cpack support
commit
|
commitdiff
|
tree
2010-08-31
Erik Lindahl
A
dded lab
e
l writing capabili
t
y to editconf wh
e
n use
d
.
.
.
commit
|
commitdiff
|
tree
2010-08-31
E
r
i
k Lin
d
ahl
A
dded
c
h
eck for <2 frames when
autocorrel
a
tion is r
e
que
s
te
d
.
.
.
commit
|
commitdiff
|
tree
2010-08-31
Erik
L
indahl
Moved bug
g
y a
n
d uns
u
pported
g
_sdf to cont
r
ib d
i
rectory
.
.
.
commit
|
commitdiff
|
tree
2010-08-30
Erik Lindahl
Improved handli
n
g o
f
include paths in
g
m
xc
p
p fr
o
m Te
e
m
u
commit
|
commitdiff
|
tree
2010-08-27
Erik Lindahl
Merg
e
branch 'release-4-5-patches'
commit
|
commitdiff
|
tree
2010-08-27
Erik Lindahl
Add
e
d longer list of
authors
.
.
.
commit
|
commitdiff
|
tree
2010-08-27
Erik Lindahl
Merge branc
h
'release-
4
-5-patches' o
f
gi
t
.
gro
m
acs
.
org
.
.
.
commit
|
commitdiff
|
tree
2010-08-27
E
r
ik Li
n
dahl
Added che
c
k for
SS
E
2 support to
u
se genera
l
ized
b
orn
.
.
.
commit
|
commitdiff
|
tree
2010-08-27
Erik Lindahl
Resolve
d
me
r
ge
confl
i
ct in gmx_
m
embed
.
c
commit
|
commitdiff
|
tree
2010-08-27
E
r
ik Li
n
d
a
hl
Merg
e
branch 'release-4-5-patches' of git
.
g
rom
a
cs
.
o
r
g
.
.
.
commit
|
commitdiff
|
tree
2010-08-27
Erik Lindahl
Fixed g
m
xcpp to alwa
y
s us
e
unix pa
t
h separators in
.
.
.
commit
|
commitdiff
|
tree
2010-08-27
Erik
L
i
n
dahl
Merge b
r
a
n
ch
'release-4-5-p
a
t
c
hes' of
gi
t
.
gromac
s
.
org
.
.
.
commit
|
commitdiff
|
tree
2010-08-27
Er
i
k Linda
h
l
Fixed another unin
i
tializ
e
d variable warning in
g
mx_en
e
rgy
.
c
commit
|
commitdiff
|
tree
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