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Fix bug in v-rescale thermostat & replica exchange
2016-05-23
Berk Hess
Fix bug in
v
-rescale thermostat & re
p
lica exchange
commit
|
commitdiff
|
tree
2016-05-10
Erik
L
inda
h
l
Fixe
d
larg
e
file issue on 32-bit platform
s
commit
|
commitdiff
|
tree
2015-12-24
E
ri
k
L
indahl
Extended SIM
D
,
implementation
for
I
BM Power7
/
8
V
SX
commit
|
commitdiff
|
tree
2015-12-21
Erik
Lindah
l
Exten
d
e
d
SIMD, implemen
t
ation for Bl
u
eGene/Q
commit
|
commitdiff
|
tree
2015-12-21
Erik Li
n
d
a
hl
Extend
e
d SIMD implementati
o
n f
o
r 256-
b
i
t
AVX a
n
d AVX2
commit
|
commitdiff
|
tree
2015-12-16
Erik Lin
d
ahl
Nex
t
-generation
S
IM
D
m
odule, reference impl
e
menta
t
ion
commit
|
commitdiff
|
tree
2015-10-30
Eri
k
Lind
a
hl
Break depen
d
en
c
e of g
r
oup
kernels on simd module
commit
|
commitdiff
|
tree
2015-08-05
Erik
L
i
n
dahl
Fix PG
I
compile
r
flag
commit
|
commitdiff
|
tree
2015-07-27
Erik Lindahl
Moved
additional gmx
l
ib s
o
u
r
ces to C+
+
commit
|
commitdiff
|
tree
2015-07-26
Mar
k
Ab
r
aham
Convert some mdrun utility code
t
o
C++
commit
|
commitdiff
|
tree
2015-07-26
E
r
i
k
Lindahl
M
erge bra
n
ch release-5-
1
commit
|
commitdiff
|
tree
2015-07-07
Erik
Lindahl
Move
QMMM sou
r
ce
to C++
commit
|
commitdiff
|
tree
2015-06-27
Eri
k
Lindahl
Fi
x
s
i
ngle-prec
.
softco
r
e
i
ssue in 4
.
6 branch
commit
|
commitdiff
|
tree
2015-02-20
Erik Lindahl
F
amous quote from Colleen McCullough
commit
|
commitdiff
|
tree
2015-02-20
E
rik Lindahl
A
dded two pop-
c
ulture quotes from Andy Warhol
.
commit
|
commitdiff
|
tree
2014-09-20
E
ri
k
L
indahl
Fix RelWithDeb
I
n
f
o name bugs, an
d
use full optimizati
o
n
.
commit
|
commitdiff
|
tree
2014-09-02
Erik
L
i
n
dahl
Fixed string var ex
p
an
s
ion i
n
CMake
d
ue to C
M
P
0
053
commit
|
commitdiff
|
tree
2014-08-10
Er
i
k
Lin
d
a
h
l
Mak
e
i
n
ternal BLAS/LAPACK me
s
sages less n
o
isy
commit
|
commitdiff
|
tree
2014-07-28
Roland
Schulz
Add unit test for random/Threef
r
y
commit
|
commitdiff
|
tree
2014-07-27
Er
i
k Lindahl
Fix selection of xtc groups not
s
tarting at
index 0
commit
|
commitdiff
|
tree
2014-07-11
Erik Lindahl
Ma
k
e AVX
2
c
heck mo
r
e robust
commit
|
commitdiff
|
tree
2014-06-24
E
r
ik Lindahl
Fixed recen
t
bug wi
t
h
disp
.
corr
.
and
v
dwtype=sh
i
f
t
commit
|
commitdiff
|
tree
2014-06-23
Erik Lin
d
ahl
Enable
t
e
rm
i
nus
-
specific at
o
m tra
n
sl
a
tion
commit
|
commitdiff
|
tree
2014-06-22
Erik Lind
a
h
l
Make log file option listi
n
g similar to
m
d
p names
commit
|
commitdiff
|
tree
2014-06-21
Erik
L
inda
h
l
Make su
r
e mas
s
e
s ar
e
c
o
pied from ter
m
i
ni
d
ataba
s
e
s
commit
|
commitdiff
|
tree
2014-03-31
Tee
m
u
Murtola
Move some math headers away
from legacy
h
eaders/
commit
|
commitdiff
|
tree
2014-03-16
Erik Lind
a
hl
Use a constant i
n
stead of sizeof(int
)
fo
r
SSE2 imme
d
iate
.
.
.
commit
|
commitdiff
|
tree
2014-02-01
Er
i
k Li
n
da
h
l
Use pseudo-ra
n
dom
instead o
f
r
a
ndom streams to
intial
i
ze
.
.
.
commit
|
commitdiff
|
tree
2013-01-17
Roland Sc
h
ulz
R
e
m
ov
e
unnecessar
y
ICC fl
a
gs affecting performance
commit
|
commitdiff
|
tree
2013-01-10
Erik Lindahl
Fixe
s
S
S
E
/
AVX c
o
mpilat
i
on under
Window
s
commit
|
commitdiff
|
tree
2013-01-09
Erik Linda
h
l
Adde
d
work-around for gcc bug in AVX
i
ntri
n
s
inc
s
f
o
rmal
.
.
.
commit
|
commitdiff
|
tree
2012-12-30
E
r
ik Lindahl
Fixed
G
MXRC so we
are not pollutin
g
s
t
andard shel
l
.
.
.
commit
|
commitdiff
|
tree
2012-12-27
Erik Li
n
dahl
F
ixed error mes
s
age for zwitterion res
i
dues
commit
|
commitdiff
|
tree
2012-12-20
Erik Lindahl
Fixed AVX256 double-precision k
e
rne
l
s for gcc
commit
|
commitdiff
|
tree
2012-11-22
Erik
L
indahl
Fix for icc 13
optim
i
zati
o
n-related
i
ssue and TIP
4
P
.
.
.
commit
|
commitdiff
|
tree
2012-11-22
Erik L
i
ndahl
Implemen
t
e
d
R
M
S-based
f
orce to
l
erance in gmxcheck
commit
|
commitdiff
|
tree
2012-11-22
Eri
k
Lindahl
Fi
x
ed LJ-14 error in free ener
g
y
commit
|
commitdiff
|
tree
2012-11-09
Erik Lindahl
Remove
d
old (now
unused) bluege
n
e kernels
.
commit
|
commitdiff
|
tree
2012-11-09
Erik Lind
a
hl
Removed unused ol
d
ke
r
nel gen
e
rator
commit
|
commitdiff
|
tree
2012-11-09
Erik
Lindah
l
Rem
o
val o
f
stale For
t
r
an/Power6 kernels
commit
|
commitdiff
|
tree
2012-11-09
Erik Lin
d
a
hl
Removal of stale Fortran ke
r
nels
commit
|
commitdiff
|
tree
2012-11-08
Erik Li
n
dahl
Fixed bug in th
e
new s
w
itch-mod
i
fied int
e
ractions
i
n
.
.
.
commit
|
commitdiff
|
tree
2012-11-08
Eri
k
Linda
h
l
Allow rco
u
l
omb=rlistlong for PME
with n
s
tc
a
lclr=
1
commit
|
commitdiff
|
tree
2012-06-21
Erik Lind
a
hl
Fixed
g
cc inline assembl
y
issue wit
h
PIC and o
l
der
.
.
.
commit
|
commitdiff
|
tree
2012-06-16
Erik Li
n
d
a
hl
N
e
w
C
PU
d
etection & A
V
X/SSE code, removed
r
aw as
s
embly
.
.
.
commit
|
commitdiff
|
tree
2011-09-13
Erik Lindahl
Introduced
d
i
f
f
e
rent options for pdb2gmx
t
ermini introductio
.
.
.
commit
|
commitdiff
|
tree
2011-09-13
Erik Lindahl
Fixed incorrection AmberGS
f
orce
fi
e
ld
(
redm
i
n
e
#728)
commit
|
commitdiff
|
tree