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Fix PGI compiler flag
2015-08-05
Erik
L
i
ndahl
Fix PGI compiler flag
commit
|
commitdiff
|
tree
2015-07-05
Be
r
k Hess
Fix DD
DLB state
issue
commit
|
commitdiff
|
tree
2015-06-27
Erik Lindahl
F
i
x si
n
gle-
p
r
e
c
.
softcore issue
i
n 4
.
6 branch
commit
|
commitdiff
|
tree
2015-02-20
Erik Lin
d
a
h
l
Famous quot
e
from Col
l
een McCullough
commit
|
commitdiff
|
tree
2015-02-20
Erik Linda
h
l
A
dd
e
d two pop-c
u
lture quo
t
es f
r
om
Andy War
h
o
l
.
commit
|
commitdiff
|
tree
2014-09-20
Erik Lind
a
h
l
Fix
RelWithDeb
I
nfo n
a
me bugs, and use
full
o
pt
i
m
ization
.
commit
|
commitdiff
|
tree
2014-09-02
Erik Lin
d
ahl
Fixed string var expa
n
s
i
on in
C
Mak
e
due
t
o
CMP0053
commit
|
commitdiff
|
tree
2014-08-10
Erik
L
i
ndahl
Make interna
l
BLAS/LAPACK messages les
s
n
o
isy
commit
|
commitdiff
|
tree
2014-07-28
Rol
a
nd S
c
hulz
Add unit
tes
t
for random/Threefry
commit
|
commitdiff
|
tree
2014-07-27
Erik Lindahl
Fix
s
election of xtc groups not starting
at index 0
commit
|
commitdiff
|
tree
2014-07-11
Eri
k
Lin
d
ahl
M
ake
A
VX2 check more robust
commit
|
commitdiff
|
tree
2014-06-24
Erik
Lind
a
hl
F
i
xed
r
e
cent bug
w
i
th di
s
p
.
co
r
r
.
and vdwtype=shift
commit
|
commitdiff
|
tree
2014-06-23
Erik
Lindah
l
Enable terminus-specific atom tran
s
lat
i
on
commit
|
commitdiff
|
tree
2014-06-22
Erik Lindahl
M
ake log file option listing s
i
milar to mdp names
commit
|
commitdiff
|
tree
2014-06-21
Erik
L
i
ndahl
M
ake sure m
a
s
s
es are copied from termin
i
dat
a
b
a
ses
commit
|
commitdiff
|
tree
2014-03-31
Teemu M
u
rtola
M
o
ve
s
ome m
a
th headers away from legacyhea
d
ers/
commit
|
commitdiff
|
tree
2014-03-16
Erik L
i
n
d
a
h
l
Use a constan
t
instead
of si
z
eof(int) for SSE2 imme
d
i
a
te
.
.
.
commit
|
commitdiff
|
tree
2014-02-01
Eri
k
Lindahl
Use pseudo-random instead
o
f ra
n
dom
s
t
ream
s
to
i
ntial
i
ze
.
.
.
commit
|
commitdiff
|
tree
2013-01-17
R
o
land Schulz
R
e
move unne
c
es
s
a
r
y ICC fla
g
s affecting perfo
r
mance
commit
|
commitdiff
|
tree
2013-01-10
Er
i
k
Linda
h
l
Fix
e
s
S
SE/A
V
X compilati
o
n under Windows
commit
|
commitdiff
|
tree
2013-01-09
Erik Lin
d
ahl
A
d
de
d
w
o
r
k-
a
round for g
c
c bug
i
n
A
V
X intrins
i
nc
s
f
o
rmal
.
.
.
commit
|
commitdiff
|
tree
2012-12-30
Eri
k
Lindahl
F
i
xed GMXRC so we
a
re not
p
ol
l
uti
n
g
s
ta
n
dard shell
.
.
.
commit
|
commitdiff
|
tree
2012-12-27
Erik
L
inda
h
l
Fix
e
d error message for
zwitter
i
on res
i
dues
commit
|
commitdiff
|
tree
2012-12-20
Erik Lindahl
F
i
xed AVX25
6
d
ouble-preci
s
ion k
e
r
nel
s
for
gcc
commit
|
commitdiff
|
tree
2012-11-22
Erik L
i
nda
h
l
F
i
x fo
r
i
cc 13 optimi
z
ation-related issu
e
a
nd TIP4P
.
.
.
commit
|
commitdiff
|
tree
2012-11-22
Eri
k
L
indahl
Implemente
d
R
MS-based force
t
oler
a
nce
i
n gmxcheck
commit
|
commitdiff
|
tree
2012-11-22
Erik Lindahl
Fix
e
d LJ-14
e
r
ror
i
n free energy
commit
|
commitdiff
|
tree
2012-11-09
Erik
Lindahl
Remove
d
old
(
now
unus
e
d) bluegene kernels
.
commit
|
commitdiff
|
tree
2012-11-09
Erik Lindahl
Remove
d
unused o
l
d kernel generato
r
commit
|
commitdiff
|
tree
2012-11-09
Erik Lind
a
hl
Removal
of stale Fortr
a
n/Power6
kernels
commit
|
commitdiff
|
tree
2012-11-09
E
r
ik Lind
a
hl
Removal of stal
e
F
o
rtran ke
r
ne
l
s
commit
|
commitdiff
|
tree
2012-11-08
Eri
k
Lindahl
Fixed bug in the new switch
-
modif
i
ed inte
r
actions in
.
.
.
commit
|
commitdiff
|
tree
2012-11-08
Erik L
i
nda
h
l
Allow
r
coulomb=r
l
istlong fo
r
PME
with
n
s
tcalclr=1
commit
|
commitdiff
|
tree
2012-06-21
Erik
L
indah
l
Fixed gcc in
l
ine assembly issue wi
t
h PIC and older
.
.
.
commit
|
commitdiff
|
tree
2012-06-16
Erik Lindahl
New C
P
U det
e
c
tion & AVX
/
SSE
code,
removed raw assemb
l
y
.
.
.
commit
|
commitdiff
|
tree
2011-09-13
Er
i
k
Lindahl
I
n
t
r
od
u
ced different options for pdb2gmx
termini
in
t
roducti
o
.
.
.
commit
|
commitdiff
|
tree
2011-09-13
E
r
i
k Li
n
dahl
Fixed incorrection A
m
berG
S
f
orce field
(
redmine #7
2
8)
commit
|
commitdiff
|
tree
2011-05-05
Eri
k
Li
n
dahl
Merge bran
c
h 'relea
s
e-4-5-patch
e
s' of gi
t
.
gromacs
.
o
r
g
.
.
.
commit
|
commitdiff
|
tree
2011-05-05
Erik Lindahl
Update doc to cla
r
ify
t
hat
Ambe
r
nucleic pa
r
am
s
are
.
.
.
commit
|
commitdiff
|
tree
2011-05-05
Erik Lindahl
M
erge branc
h
'm
a
ster' of g
i
t
.
g
r
omacs
.
org:gromacs
commit
|
commitdiff
|
tree
2011-05-05
Erik Lindahl
Update
doc to clarify that Amber nucleic p
a
rams a
r
e
.
.
.
commit
|
commitdiff
|
tree
2011-01-30
E
r
ik Lindahl
Impro
v
ed P
B
C handlin
g
f
or la
r
ge
m
olecules during c
l
uster PBC
commit
|
commitdiff
|
tree
2011-01-30
E
r
ik
L
indahl
Fixed the pbc clu
s
ter
option
o
f trjconv by
swi
t
ching
.
.
.
commit
|
commitdiff
|
tree
2010-10-09
Erik Lindahl
Merge branch 'release-4-5
-
p
a
tches' of git
.
grom
a
cs
.
org
.
.
.
commit
|
commitdiff
|
tree
2010-10-09
Erik Lindahl
Fixed uninit
i
a
l
ize
d
variable warning in grompp
.
c
commit
|
commitdiff
|
tree
2010-09-01
Erik Li
n
dahl
Removed lo
t
s
o
f unnecessary m
e
ss
a
ges to
s
t
dout
f
rom
.
.
.
commit
|
commitdiff
|
tree
2010-09-01
E
rik Lindahl
A
dded Gerrit to
the list of aut
h
ors
.
Sorry for forg
e
t
tin
g
.
.
.
commit
|
commitdiff
|
tree
2010-08-31
Er
i
k Lindahl
Ma
d
e the options program for
t
he
late
x
m
a
nual compile
.
.
.
commit
|
commitdiff
|
tree
2010-08-31
E
r
ik Lind
a
h
l
Fixed
t
ypo in src/c
o
n
trib
/
Mak
e
fil
e
.
am
commit
|
commitdiff
|
tree
2010-08-31
Erik Lin
d
ahl
Fixed incorrect call to gmx_finalize
(
) in gm
x
_pme_error()
commit
|
commitdiff
|
tree
2010-08-31
E
rik L
i
ndahl
Added
fina
l
ne
w
lin
e
to
avoid com
p
iler wa
r
ning in sfactor
.
h
commit
|
commitdiff
|
tree
2010-08-31
Erik
L
indahl
M
erge branch
'release-4-5-pat
c
hes'
of git
.
gromacs
.
org
.
.
.
commit
|
commitdiff
|
tree
2010-08-31
Erik Lindahl
Adde
d
Cpa
c
k support
commit
|
commitdiff
|
tree
2010-08-31
E
r
ik Lin
d
ah
l
Added label writing capability to e
d
itconf when used
.
.
.
commit
|
commitdiff
|
tree
2010-08-31
Erik Li
n
dahl
Added
check for <2 frame
s
w
h
en autocorrelation is re
q
ues
t
ed
.
.
.
commit
|
commitdiff
|
tree
2010-08-31
Er
i
k Lindahl
Moved buggy and uns
u
p
p
orted g_sdf to c
o
ntr
i
b directory
.
.
.
commit
|
commitdiff
|
tree
2010-08-30
Er
i
k Lin
d
ah
l
Improved hand
l
i
ng of include
p
aths in
g
mxc
p
p from Teemu
commit
|
commitdiff
|
tree
2010-08-27
Erik Linda
h
l
Merge branch 'release-
4
-5-pa
t
c
h
es'
commit
|
commitdiff
|
tree
2010-08-27
Erik
Li
n
dahl
A
dded long
e
r
l
ist of aut
h
ors
.
.
.
commit
|
commitdiff
|
tree
2010-08-27
Erik L
i
ndahl
Merg
e
b
r
anch 'rele
a
se-4-5
-
p
a
tches' of git
.
gromacs
.
o
rg
.
.
.
commit
|
commitdiff
|
tree
2010-08-27
Erik
L
indahl
Ad
d
ed check for SSE2 support
to
u
se generali
z
ed b
o
rn
.
.
.
commit
|
commitdiff
|
tree
2010-08-27
Erik Lindahl
Resolve
d
merge con
f
lict in gmx_membed
.
c
commit
|
commitdiff
|
tree
2010-08-27
Erik
Li
n
dahl
Merg
e
branc
h
'release-4-5-patches' of g
i
t
.
gro
m
acs
.
org
.
.
.
commit
|
commitdiff
|
tree
2010-08-27
E
rik L
i
ndahl
Fixed gmxcpp t
o
alwa
y
s
u
se unix pa
t
h sepa
r
at
o
rs
in
.
.
.
commit
|
commitdiff
|
tree
2010-08-27
Eri
k
Lindahl
Me
r
ge
br
a
nch 'release-4-5-patches' of g
i
t
.
gromacs
.
or
g
.
.
.
commit
|
commitdiff
|
tree
2010-08-27
Erik Lindahl
F
ix
e
d another uninitialized va
r
iable warning in gmx_ene
r
g
y
.
c
commit
|
commitdiff
|
tree
2010-08-27
Er
i
k Lindahl
Add
curr
e
nt path (
.
/) to topol
.
t
op inc
l
ude wh
e
n
force
.
.
.
commit
|
commitdiff
|
tree
2010-08-27
Erik
Lindahl
Do
n
t
w
rite EO
F
wa
r
ning
s
to stdout
e
v
e
r
y
time we check
p
oint
.
.
.
commit
|
commitdiff
|
tree
2010-08-27
E
r
i
k Lin
d
ahl
Merge branch 'release-4-5
-
patches' of git
.
gromacs
.
org
.
.
.
commit
|
commitdiff
|
tree
2010-08-27
Er
i
k Lindahl
Fixed first st
a
t
emement
o
c
curing
b
efore variable
declaratio
n
.
.
.
commit
|
commitdiff
|
tree
2010-08-27
Erik L
i
ndahl
A
dded
trj
c
onv c
h
eck for
topolog
y
pre
s
ce
n
ce, s
e
e bug
z
il
l
a 526
commit
|
commitdiff
|
tree
2010-08-26
E
r
ik Lindahl
M
erge branch
'release-4-5-patches'
o
f
git
.
gromacs
.
org
.
.
.
commit
|
commitdiff
|
tree
2010-08-26
Erik Li
n
dahl
Modified
pdb2gmx to automatical
l
y pick the force
field
.
.
.
commit
|
commitdiff
|
tree
2010-08-26
Erik Li
n
dahl
Fix
e
d pointer ty
p
o in patch from Alexey Sh
v
e
tsov
commit
|
commitdiff
|
tree
2010-08-26
Erik
L
inda
h
l
Added P
B
C ch
e
cking patc
h
to g_cl
u
ster f
r
om Alexey
S
hvetsov
.
.
.
commit
|
commitdiff
|
tree
2010-08-26
Er
i
k Li
n
dahl
Me
r
ge bra
n
ch '
r
ele
a
se-4-5-patches
'
of git
.
gr
o
mac
s
.
org
.
.
.
commit
|
commitdiff
|
tree
2010-08-26
Erik Lindahl
M
odifie
d
p
d
b2
g
mx to
not accept extra hydrogen atoms
.
.
.
commit
|
commitdiff
|
tree
2010-08-26
Erik Lindahl
Merg
e
branch 'release-4-5-patches' of git
.
g
romacs
.
org
.
.
.
commit
|
commitdiff
|
tree
2010-08-26
Erik Lindahl
true/false in
p
ut settings should be
call
e
d
b
o
o
l instead
.
.
.
commit
|
commitdiff
|
tree
2010-08-26
Erik Lindah
l
Mer
g
e branch 'release-4-
5
-patches' of git
.
gromacs
.
org
.
.
.
commit
|
commitdiff
|
tree
2010-08-26
E
r
ik
L
indahl
Revert "Made pdb2gmx be sl
i
gh
t
ly
mo
r
e
h
e
lpful wh
e
n
.
.
.
commit
|
commitdiff
|
tree
2010-08-26
Erik Lindahl
U
pdated completions for 4
.
5 release
commit
|
commitdiff
|
tree
2010-08-26
Er
i
k Lindahl
Made /usr/local/gromac
s
def
a
ult installation
pat
h
i
n
.
.
.
commit
|
commitdiff
|
tree
2010-08-26
Erik Lindahl
Updated html documentation
fo
r
re
l
e
a
se
4
.
5
commit
|
commitdiff
|
tree
2010-08-26
Erik
Lin
d
ahl
Upd
a
ted manual pages, now
with correct version (4
.
5
.
.
.
commit
|
commitdiff
|
tree
2010-08-26
Eri
k
L
i
ndahl
Fix for
w
arning in ngm
x
m
akefile
commit
|
commitdiff
|
tree
2010-08-26
Erik
Lindahl
C
h
ange
d
version to beta4
commit
|
commitdiff
|
tree
2010-08-26
Erik Lindahl
Up
d
a
t
e
d
scripts to
p
r
oduce 4
.
5 man pages
commit
|
commitdiff
|
tree
2010-08-26
Er
i
k Lindahl
Updated
m
anpages for 4
.
5 rel
e
ase
commit
|
commitdiff
|
tree
2010-08-26
Erik
Li
n
d
ahl
R
e
moved useless g_logo an
d
g_highway
programs from
.
.
.
commit
|
commitdiff
|
tree
2010-08-26
Erik Lindahl
g_kinetics re
m
oved f
r
om auto
m
atically built
p
rograms
.
.
.
commit
|
commitdiff
|
tree
2010-08-25
E
r
ik
Lin
d
ahl
Fixed
i
nclud
e
path in vm
d
io
.
h
commit
|
commitdiff
|
tree
2010-08-25
Erik
L
i
ndahl
Forgot t
o
act
u
ally d
o
the char
-
>int change
.
.
.
commit
|
commitdiff
|
tree
2010-08-25
E
rik L
i
ndahl
Changed bool to sign
e
d integer instead of
uns
i
gned
.
.
.
commit
|
commitdiff
|
tree
2010-08-25
E
rik
L
indahl
Added missing header include
commit
|
commitdiff
|
tree
2010-08-25
Erik Lind
a
hl
Merge branch 'rel
e
as
e
-
4-5
-
pa
t
ches' of git
.
gromacs
.
or
g
.
.
.
commit
|
commitdiff
|
tree
2010-08-25
Erik Lindahl
Mad
e
su
r
e all
s
ource files have some co
p
yrigh
t
header
.
.
.
commit
|
commitdiff
|
tree
2010-08-24
E
r
ik Lindahl
Re-add
e
d openmm paper
commit
|
commitdiff
|
tree
2010-08-24
E
r
ik
Lindahl
Merg
e
bra
n
c
h
'rele
a
se-4-5-patches' of git
.
grom
a
c
s
.
o
r
g
.
.
.
commit
|
commitdiff
|
tree
2010-08-24
Erik
Lindahl
Upda
t
ed intel syntax x8
6
-64 asm files to also support
.
.
.
commit
|
commitdiff
|
tree
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