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Fixed triggering of CPU acceleration-scheme detection
2013-10-06
Ma
r
k
A
b
r
aham
Fixed trig
g
erin
g
of CPU accel
e
ration-sc
h
eme de
t
ecti
o
n
commit
|
commitdiff
|
tree
2013-10-04
Teemu
Murtola
Clean up CT
e
s
t usage
.
commit
|
commitdiff
|
tree
2013-09-26
Ma
r
k Ab
r
aham
Merge branch
rele
a
se-4-6
commit
|
commitdiff
|
tree
2013-09-26
M
a
rk Abraham
R
e
move Gener
a
l
Coupling
T
heory stuff
commit
|
commitdiff
|
tree
2013-09-20
M
a
rk Abraham
Merge
b
r
anch 'rel
e
as
e
-4-6
'
commit
|
commitdiff
|
tree
2013-08-15
Mark Abraham
Productive
afternoon of meetings
.
.
.
more quote
s
!
commit
|
commitdiff
|
tree
2013-08-09
Mark Abraham
Reordered FF
T
W fatal
err
o
r; avoids using unset
var
i
ab
l
es
commit
|
commitdiff
|
tree
2013-07-26
Mark Abra
h
a
m
Merge bran
c
h
re
l
ease-4-6 int
o
master
commit
|
commitdiff
|
tree
2013-07-24
Mark A
b
r
aham
M
e
rge branch release
-
4-6
i
nt
o
ma
s
ter
commit
|
commitdiff
|
tree
2013-06-27
Rol
a
nd Schulz
Merge branch 'relea
s
e-4-6' into master
commit
|
commitdiff
|
tree
2013-06-16
Jeff Hammond
Def
i
ne both C and C++ compilers in BGQ
to
o
lchai
n
s;
.
.
.
commit
|
commitdiff
|
tree
2013-06-16
Jef
f
Hammond
Use
m
ore obvious nam
e
of BGQ compi
l
e
r
MPI wrappe
r
s
commit
|
commitdiff
|
tree
2013-06-16
Jeff Hamm
o
nd
fix CMake bug r
e
la
t
ed to
T
estQPX
.
c loca
t
i
on
commit
|
commitdiff
|
tree
2013-06-16
Jef
f
Hammond
fixed a typo (unclosed
b
racket) tha
t
c
a
us
e
CMake to
.
.
.
commit
|
commitdiff
|
tree
2013-05-30
M
ark Abraham
New patch release
4
.
6
.
2
commit
|
commitdiff
|
tree
2013-05-26
Mic
h
ael Shirts
Fix of
memory leak
commit
|
commitdiff
|
tree
2013-05-07
Mar
k
Abraham
Fi
x
ex
t
ant references to for
m
er GP
L
l
icensing
commit
|
commitdiff
|
tree
2013-04-26
Michael Shirt
s
Fixing
a problem
with dh/dl 1-4 interac
t
ions
commit
|
commitdiff
|
tree
2013-04-26
Mark Abraham
U
p
date
l
inking to MKL and document
s
ame
commit
|
commitdiff
|
tree
2013-04-19
Mark Abraham
v
-
r
e
scale works
w
it
h
t
au-t >=
0
commit
|
commitdiff
|
tree
2013-03-11
Ma
r
k Abraha
m
Ad
d
ed
i
nstall gu
i
de sect
i
o
n for BLAS/LAPACK
commit
|
commitdiff
|
tree
2013-03-05
Mark
A
braham
War
n
if
X
11 wa
s
not found
and the user wanted it
commit
|
commitdiff
|
tree
2013-03-05
Ma
r
k
Abrah
a
m
f
ix br
o
ken thin
g
s i
n
mkhtml
commit
|
commitdiff
|
tree
2013-02-26
Mark Abraham
Uncr
u
stified code changes sin
c
e
4
.
6
commit
|
commitdiff
|
tree
2013-02-20
Mark Abrah
a
m
Merge r
e
le
a
se-4-5-p
a
tche
s
i
nto rele
a
se-4-
6
commit
|
commitdiff
|
tree
2013-02-18
R
o
land Schulz
I
s
s
u
e
er
r
o
rs/warnings for
I
CC before 12
.
0
.
0
commit
|
commitdiff
|
tree
2013-02-15
Michael Shirts
b
ugfix for md-vv +
n
ose-hoover
+ (nst
c
alcenergy > nsttcouple
)
commit
|
commitdiff
|
tree
2013-02-15
M
a
rk Abraham
Use explicit kernel pointer typecast
s
commit
|
commitdiff
|
tree
2013-02-15
Mark Abraham
Bump shared object version to 7
commit
|
commitdiff
|
tree
2013-02-15
P
et
e
r
Kasson
Unwinds flag d
e
pende
n
cies in g_o
r
der
.
commit
|
commitdiff
|
tree
2013-02-13
Mark Abraham
F
ix code bug with t
h
read
-
MPI
on P
o
werP
C
with xlc
commit
|
commitdiff
|
tree
2013-02-13
M
ark Abra
h
am
More descr
i
pt
i
ve Ver
l
e
t
kernel m
a
c
ro parameter names
commit
|
commitdiff
|
tree
2013-02-13
Mark Abraham
F
ix a
n
d a
d
d V
e
rlet kernel error messages
commit
|
commitdiff
|
tree
2013-02-13
Mark Abraham
Re-gene
r
ated grou
p
kernels
commit
|
commitdiff
|
tree
2013-02-09
Mark Abraham
Ty
p
o fix
commit
|
commitdiff
|
tree
2013-02-05
M
a
r
k
A
b
ra
h
a
m
Documented what G
M
X
_
CPU_ACCELERATION really mean
s
commit
|
commitdiff
|
tree
2013-01-17
Mark Abraham
Upd
a
ting the shell co
m
p
letion fil
e
s
commit
|
commitdiff
|
tree
2013-01-17
Mark Abraha
m
Gromac
s
i
nstall guide updates
.
commit
|
commitdiff
|
tree
2013-01-17
M
a
rk Abraham
Merge
branch '
r
e
l
eas
e
-4-5-
p
atches'
into
release-4-6
commit
|
commitdiff
|
tree
2013-01-16
Roland Schulz
D
on't cache ${FFTW}
_
H
AVE_(SIMD|A
V
X)
commit
|
commitdiff
|
tree
2013-01-16
Er
i
k Li
n
dahl
Fixed GB interactions for release-4-6
commit
|
commitdiff
|
tree
2013-01-16
Berk
Hess
split of
f
pick_nbnxn_re
s
ource from nbnxn_pick_nbnxn
commit
|
commitdiff
|
tree
2013-01-16
Mark Abraham
Quiet s
t
derr output, particularly
for mul
t
i-simulat
i
ons
commit
|
commitdiff
|
tree
2013-01-16
Michae
l
S
h
i
rts
fixes issues
w
it
h
press
u
re co
n
trol
a
nd infrequent
evalua
t
ion
commit
|
commitdiff
|
tree
2013-01-15
M
a
rk Abraham
A
dded check for v
a
lid wall_atomtype in
.
md
p
commit
|
commitdiff
|
tree
2013-01-14
Mark Abrah
a
m
Adde
d
f
atal error for constrai
n
t
s
+ L-BFGS minimizer
commit
|
commitdiff
|
tree
2013-01-14
Mark Abraham
Hid nbnxn kernel
n
ames behind
a
lookup
f
unctio
n
commit
|
commitdiff
|
tree
2013-01-13
Mark Abraham
Updated code
checks with d
i
s
t
ance restraints
commit
|
commitdiff
|
tree
2013-01-13
Mark Abraham
Fixing
trjconv -s
u
b
commit
|
commitdiff
|
tree
2013-01-13
Mark Ab
r
aha
m
N
o
ting that and wh
y
gmxdump -s -s
y
s
i
s
broken
commit
|
commitdiff
|
tree
2013-01-13
Mark Abrah
a
m
Mana
g
e
B
lueGene
/
Q configuration
commit
|
commitdiff
|
tree
2013-01-13
Mar
k
Abraham
R
e-organize Blu
e
Gene t
o
olchain fi
l
es
commit
|
commitdiff
|
tree
2013-01-13
Mark Abraham
Changed d
e
faults for buildi
n
g shared l
i
braries
commit
|
commitdiff
|
tree
2012-12-20
Michael Shirts
Fix for the pressure
i
n MTTK wi
t
h
c
onst
r
a
i
nts +
d
is
p
ersion
commit
|
commitdiff
|
tree
2012-12-19
Mark Abraham
Removed orpha
n
file
commit
|
commitdiff
|
tree
2012-12-19
Mark Abr
a
ham
Avoid u
s
in
g
undefined CMake variables
commit
|
commitdiff
|
tree
2012-12-13
Mark Abraham
Fix typo
commit
|
commitdiff
|
tree
2012-12-06
Mark Abraham
Apply LGPL licen
s
e to new files
commit
|
commitdiff
|
tree
2012-12-06
Mark Abr
a
ham
U
pdat
e
s for
install guid
e
commit
|
commitdiff
|
tree
2012-12-06
M
i
cha
e
l
Shirts
Removing (
i
naccur
a
t
e
) vi
r
ia
l
temperatu
r
e cal
c
.
commit
|
commitdiff
|
tree
2012-12-06
Mark Abraham
Eli
m
inate confusion from pkgconfig FFTW detec
t
ion
commit
|
commitdiff
|
tree
2012-12-05
C
hristoph Ju
n
gha
n
s
fixe
d
obso
l
ete gmx_fatal in Op
e
nMM buil
d
commit
|
commitdiff
|
tree
2012-12-05
Ma
r
k
A
b
raham
Re-
a
pply -dev version name
between beta
1
and beta 2
commit
|
commitdiff
|
tree
2012-12-05
Mark Abraham
Keep F
i
ndCUD
A
q
uiet whe
n
it is no
t
u
s
efu
l
commit
|
commitdiff
|
tree
2012-12-05
Erik Mark
l
u
n
d
Fixed labelling of
g
_hbond plots
commit
|
commitdiff
|
tree
2012-11-29
Mark A
b
raham
Initial co
m
mit of new install
g
uide
commit
|
commitdiff
|
tree
2012-11-29
Mark Abrah
a
m
B
u
mp ver
s
i
o
n
to 4
.
6-beta
1
commit
|
commitdiff
|
tree
2012-11-29
Mark Abraham
Added
.
gitigno
r
e for ke
r
nel generation
commit
|
commitdiff
|
tree
2012-11-29
Mark Abraha
m
Fixing
i
ss
u
e wit
h
GPU detection reportin
g
commit
|
commitdiff
|
tree
2012-11-26
Ma
r
k Abraham
Clean up s
o
me mathematical constants
commit
|
commitdiff
|
tree
2012-11-16
Erik Lindahl
SSE
2
sing
l
e-pr
e
cis
i
on k
e
rnels
commit
|
commitdiff
|
tree
2012-11-10
M
a
rk Abraham
F
ix br
o
ken manual
for
m
atting
commit
|
commitdiff
|
tree
2012-11-08
Erik Lindahl
Infrastructure for new group kernel
s
, and
ne
w
C
kernels
commit
|
commitdiff
|
tree
2012-10-13
M
a
rk
A
br
a
ham
Fixed
i
n
s
tall-xxx
f
unctio
n
ality broken in 9628e27d
commit
|
commitdiff
|
tree
2012-10-12
Michael Shir
t
s
F
i
xi
n
g issues with replica exchange
commit
|
commitdiff
|
tree
2012-09-24
Mark Abraham
Fix REM
D
use of gm
x
_
lar
g
e
_
int_
t
f
o
r
#steps variable
commit
|
commitdiff
|
tree
2012-09-17
Mark
Abraham
Made constructio
n
of parallel
filena
m
es
l
ess no
i
sy
commit
|
commitdiff
|
tree
2012-09-10
M
ark Abraham
Corrected
R
E
M
D citation
commit
|
commitdiff
|
tree
2012-08-31
Mark Abraham
Update use
o
f
C
Pack components and add install tar
g
ets
commit
|
commitdiff
|
tree
2012-08-31
Mark Abra
h
am
Imp
r
o
ved pdb2g
m
x output
commit
|
commitdiff
|
tree
2012-08-28
Mark Ab
r
aham
Document correct comm_mode option
commit
|
commitdiff
|
tree
2012-08-14
Mark Abraham
E
xplic
i
tl
y
noted an issue with use
o
f
g
enbox -max
s
o
l
commit
|
commitdiff
|
tree
2012-08-14
M
a
rk Abraham
Don't silently acc
e
pt genb
o
x
-
nmol witho
u
t -c
i
commit
|
commitdiff
|
tree
2012-08-11
M
ar
k
Abraham
Fixing of
thing
s
associated with amin
o
a
c
id
.
rtp header
commit
|
commitdiff
|
tree
2012-08-10
Mark
A
br
a
ham
Added TIP4P back in
t
o CHARMM27
commit
|
commitdiff
|
tree
2012-07-31
Micha
e
l Shi
r
ts
Added
a
c
h
eck for e
f
e
p
that was missing
.
commit
|
commitdiff
|
tree
2012-07-30
Mark Abraham
Clari
f
i
e
d
r
easons fo
r
te
r
minati
o
n o
f
EM
commit
|
commitdiff
|
tree
2012-07-24
Ma
r
k Abraham
Cl
e
an up of en
v
iron
m
ent
v
a
r
iable
s
commit
|
commitdiff
|
tree
2012-06-15
Mark Abraham
Q
u
iet linker on BlueGene
commit
|
commitdiff
|
tree
2012-06-15
Mark Abraha
m
Fix g
_
lie counting last frame
twice
commit
|
commitdiff
|
tree
2012-06-06
Mark Abraham
Work around failur
e
of endi
a
n
n
e
s
s
test
i
ng on BlueGene
commit
|
commitdiff
|
tree
2012-06-06
M
ark Ab
r
ah
a
m
F
i
x en
d
ian
t
e
st func
t
ionality
commit
|
commitdiff
|
tree
2012-06-04
Mark
Abraham
Ad
d
ed more suggested strat
e
gies to
e
rror messag
e
commit
|
commitdiff
|
tree
2012-05-31
Mark Abraham
Made
mdrun mor
e
verbose about PME split
commit
|
commitdiff
|
tree
2012-05-26
Mark
A
braham
C
ontinuing to
fix
t
hreading o
n
Cygwin
commit
|
commitdiff
|
tree
2012-04-19
M
a
rk Abraham
Various improvements to shell code
commit
|
commitdiff
|
tree
2012-04-18
Mark
Abraham
Remov
e
d outdate
d
#incl
u
des
commit
|
commitdiff
|
tree
2012-04-17
M
ark Abraham
Add
e
d Windo
w
s-specific #define
s
,
and use
t
hem
commit
|
commitdiff
|
tree
2012-04-17
Mark Abra
h
am
Rename
g
mxconfig
.
h
to gmx_head
e
r_config
.
h
commit
|
commitdiff
|
tree
2012-04-14
M
ark Abrah
a
m
Descr
i
bed default output behaviou
r
commit
|
commitdiff
|
tree
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