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Merge release-5-0 into release-5-1
2015-08-04
Mark
A
b
raham
Mer
g
e release-5-
0
in
t
o release-5-1
commit
|
commitdiff
|
tree
2015-08-03
Mark
A
b
raham
Fix possible linking
o
f
li
b
x
m
l2 to zlib
commit
|
commitdiff
|
tree
2015-07-26
Mark Abr
a
ham
M
e
rge branch rel
e
ase-5-0 into re
l
ease-5-
1
commit
|
commitdiff
|
tree
2015-07-26
Mark
A
bra
h
am
Version bum
p
s after ne
w
releas
e
commit
|
commitdiff
|
tree
2015-07-24
Mar
k
Abraham
Versio
n
5
.
0
.
6
commit
|
commitdiff
|
tree
2015-07-06
Mark Abraham
First 5
.
1 r
e
lease
candidate
commit
|
commitdiff
|
tree
2015-07-06
B
e
rk Hess
Fix too s
m
a
l
l G
P
U
pair count es
t
imates
commit
|
commitdiff
|
tree
2015-07-06
B
e
rk
Hess
Fix
b
ug in GPU list balancing
commit
|
commitdiff
|
tree
2015-06-29
Mark Ab
r
aham
Merge branch release-5-0
commit
|
commitdiff
|
tree
2015-06-29
Ma
r
k Abraham
Documen
t
ed bu
i
ld t
y
pe
s
i
n
developer guide
commit
|
commitdiff
|
tree
2015-06-29
Mark
A
b
r
aham
Merge release-4-6
i
n
to release-5
-
0
commit
|
commitdiff
|
tree
2015-06-29
Mark Abraham
Fix all u
s
e of nbnxn_simd
.
h
commit
|
commitdiff
|
tree
2015-06-27
Berk Hess
Improve pa
i
r search t
h
r
ead load balance
commit
|
commitdiff
|
tree
2015-06-27
M
ark
A
br
a
h
a
m
Merge releas
e
-5-0 i
n
to master
commit
|
commitdiff
|
tree
2015-06-26
Mark Abrah
a
m
Merge release-4-6 into r
e
l
e
ase-5-0
commit
|
commitdiff
|
tree
2015-06-25
Erik Lind
a
hl
Fix
e
dr appending and ex
a
ct co
n
tinuati
o
n
commit
|
commitdiff
|
tree
2015-06-25
Erik Lindah
l
Fix binary exact continuation for t
r
a
jector
i
e
s
commit
|
commitdiff
|
tree
2015-06-25
Mark Abraham
Me
r
ge release-5-
0
into
m
aste
r
commit
|
commitdiff
|
tree
2015-06-24
M
a
rk Abraham
Me
r
ge r
e
l
ease-4-6
into re
l
ease-
5
-
0
commit
|
commitdiff
|
tree
2015-06-15
Rossen
Aposto
l
o
v
Bui
l
ding own f
f
tw now uses version 3
.
3
.
4
commit
|
commitdiff
|
tree
2015-06-12
Mark Abraham
Fix commandline te
s
t data
commit
|
commitdiff
|
tree
2015-06-09
Mark Ab
r
aham
M
er
g
e branch release-4-
6
i
n
t
o release-5-0
commit
|
commitdiff
|
tree
2015-06-09
Teemu Murtola
Resolve on
e
TOD
O
f
o
r command line help tests
commit
|
commitdiff
|
tree
2015-05-28
T
e
e
m
u
M
u
rtola
Improve lis
t
s in user
g
u
i
de fo
r
selectio
n
s
commit
|
commitdiff
|
tree
2015-05-26
M
a
rk Abraham
Convert ewal
d
modu
l
e
t
o
C++
commit
|
commitdiff
|
tree
2015-05-26
Mar
k
A
b
raham
F
i
x
use of hard-coded tempo
r
a
r
y filename
commit
|
commitdiff
|
tree
2015-05-19
Mark
A
bra
h
a
m
A
d
d
c
h
ecks for c
o
rre
c
t use of SI
M
D
h
eaders
.
commit
|
commitdiff
|
tree
2015-05-17
M
ark Abraham
Merge branch orig
i
n/re
l
ease-5-0
commit
|
commitdiff
|
tree
2015-05-15
Szilard Pa
l
l
Assert
the size of
n
o
n
-bonde
d
G
P
U
w
ork
u
ni
t
s
commit
|
commitdiff
|
tree
2015-05-13
M
a
rk Abraham
Versi
o
n bu
m
ps
a
f
ter n
e
w release
commit
|
commitdiff
|
tree
2015-05-13
Mark Abraham
Vers
i
o
n
5
.
0
.
5
commit
|
commitdiff
|
tree
2015-05-12
Rossen Apostolo
v
Added a note about
sc-cou
l
bei
n
g auto turn
e
d on
.
commit
|
commitdiff
|
tree
2015-05-09
Ma
r
k Abr
a
ham
Mer
g
e branch release-5-
0
commit
|
commitdiff
|
tree
2015-05-05
Mark Abraham
Merge relea
s
e-4-6 into release-
5
-0
commit
|
commitdiff
|
tree
2015-04-30
M
a
rk
Abraham
Move
GPU implementatio
n
to n
e
w int
e
rface
commit
|
commitdiff
|
tree
2015-04-23
Mark Abr
a
ham
First beta
r
ele
a
se of 5
.
1
commit
|
commitdiff
|
tree
2015-04-09
Mar
k
A
braham
M
erge br
a
nc
h
release-5-0
commit
|
commitdiff
|
tree
2015-04-08
Mark
A
braham
Update mdrun
D
oxy
g
en
commit
|
commitdiff
|
tree
2015-04-08
Mark
A
braham
Made pme_work_t opaqu
e
commit
|
commitdiff
|
tree
2015-03-30
Er
i
k
Lindahl
Quote from Szilard's talk at
GTC2015
commit
|
commitdiff
|
tree
2015-03-19
M
ar
k
A
brah
a
m
Made error message more generic
commit
|
commitdiff
|
tree
2015-03-19
M
ark Abraham
Extend Force sub-
c
o
unters
commit
|
commitdiff
|
tree
2015-03-04
Berk Hess
Allow pul
l
groups of 1 atom wit
h
mass 0
commit
|
commitdiff
|
tree
2015-03-03
R
o
land
Schulz
nbnx
n
ut
i
ls performance improvement
f
o
r
P
hi
commit
|
commitdiff
|
tree
2015-03-03
M
ark
A
bra
h
am
M
ove mdrun si
g
nalling code
commit
|
commitdiff
|
tree
2015-03-02
Mark
A
bra
h
am
Ru
n
replica
-
exchange tests with MPI e
n
abled
commit
|
commitdiff
|
tree
2015-02-25
Mark A
b
raham
Ne
w
a
n
d
r
eo
r
gan
i
zed documen
t
ation
commit
|
commitdiff
|
tree
2015-02-24
Ake Sand
g
ren
The
test for HAVE_CXX11_REGEX fails s
i
nce it
doesn
.
.
.
commit
|
commitdiff
|
tree
2015-02-24
Ake Sandgr
e
n
Checks should use co
r
rec
t
CMA
K
E_R
E
Q
UIRED_ variables
commit
|
commitdiff
|
tree
2015-02-24
E
r
ik Lindahl
Ad
d
ed
A
V
X-
5
12ER SIMD
s
upport
commit
|
commitdiff
|
tree
2015-02-13
Mark Abraham
Fix mdr
u
n-only build
commit
|
commitdiff
|
tree
2015-02-13
Tee
m
u Murtola
R
e
place
more
[
BR] with
rst bullet lis
t
s
commit
|
commitdiff
|
tree
2015-02-13
Te
e
mu
M
urto
l
a
Move fl
o
w char
t
f
r
om old-html to
S
phinx
commit
|
commitdiff
|
tree
2015-02-13
Teemu Murtola
Make (most
)
H
TML links
to file f
o
rm
a
ts wo
r
k again
commit
|
commitdiff
|
tree
2015-02-13
Teem
u
Mur
t
ola
Convert file format de
s
cripti
o
ns to r
s
t
commit
|
commitdiff
|
tree
2015-02-04
M
a
r
k Abraham
Implement u
s
er guid
e
commit
|
commitdiff
|
tree
2015-02-02
Mark A
b
raham
Merge br
a
nch rele
a
se-5-0
commit
|
commitdiff
|
tree
2015-02-02
M
a
rk Abraham
Avoi
d
near-silent generation of zero ene
r
gies
commit
|
commitdiff
|
tree
2015-01-23
J
ohn Baxter
Clean
s
up stee
p
est d
e
scent
initial
potentia
l
ha
c
k
commit
|
commitdiff
|
tree
2015-01-23
Mark Abraham
Update FindC
U
DA work-around
commit
|
commitdiff
|
tree
2015-01-22
J
ohn Baxter
Chang
e
d
"struct swap" to
"
struct t_swap
"
commit
|
commitdiff
|
tree
2015-01-20
Mark
A
brah
a
m
Removed gmx_he
a
d
e
r_config
.
h
commit
|
commitdiff
|
tree
2015-01-15
Mark Abraham
Merge
b
r
a
nch rel
e
ase-
5
-0
commit
|
commitdiff
|
tree
2015-01-08
Mark
Abra
h
am
H
a
n
dle i
v
ec*
c
orr
e
c
t
ly i
n
D
D
error
message
commit
|
commitdiff
|
tree
2015-01-05
Teemu Murtola
Support subset of r
v
e
c
array
a
s
input for
a
n
alysis
.
.
.
commit
|
commitdiff
|
tree
2014-12-15
Mark Abraham
Mer
g
e branch
'
release-5-0'
commit
|
commitdiff
|
tree
2014-12-15
Ma
r
k
A
b
ra
h
am
Removing
i
t
e
r
a
tion
+
cons
t
raints framework
commit
|
commitdiff
|
tree
2014-12-15
Mark A
b
r
aham
Version bump
s
after new r
e
l
ease
commit
|
commitdiff
|
tree
2014-12-15
Mark Abra
h
am
Version 5
.
0
.
4
commit
|
commitdiff
|
tree
2014-12-15
Mar
k
Abraham
F
ix
constraints checks in grompp
commit
|
commitdiff
|
tree
2014-12-11
Mark
A
braham
Merge relea
s
e-4-6 in
t
o
re
l
ease-5-0
commit
|
commitdiff
|
tree
2014-12-09
Mark Abraham
Version bumps afte
r
ne
w
r
eleas
e
commit
|
commitdiff
|
tree
2014-12-09
Mark Abraham
Version
5
.
0
.
3
commit
|
commitdiff
|
tree
2014-12-05
Mark
Abraham
Move threading suppo
r
t int
o
l
i
sted-forces mod
u
le
commit
|
commitdiff
|
tree
2014-11-27
Mark Ab
r
aham
Convert remaining calle
r
s of
d
o
_
f
o
rce to
C
++
commit
|
commitdiff
|
tree
2014-11-27
Mark Abrah
a
m
Me
r
ge b
r
a
n
ch release-4-6 int
o
relea
s
e
-5-0
commit
|
commitdiff
|
tree
2014-11-26
Rolan
d
Schulz
Mer
g
e release-5-0 into master
commit
|
commitdiff
|
tree
2014-11-24
Be
r
k Hes
s
A
v
o
id
N
aN in rl
i
st buffer ca
l
c
u
lation
commit
|
commitdiff
|
tree
2014-11-17
Szilárd Páll
Allow i
n
cre
a
sing C
U
DA thre
a
d
block size
commit
|
commitdiff
|
tree
2014-10-17
Mark Abraham
Exte
n
d gmo
c
k to tur
n
off so
c
k
et
listene
r
commit
|
commitdiff
|
tree
2014-10-17
Mark Abraham
Move co
d
e to what will
b
eco
m
e the ewald module
commit
|
commitdiff
|
tree
2014-10-15
M
ark Abraham
Converted many integr
a
tor
-
l
o
op fil
e
s to C++
commit
|
commitdiff
|
tree
2014-10-13
M
a
r
k
Abraham
M
erge
release-4
-
6
into
r
elease-5
-
0
commit
|
commitdiff
|
tree
2014-10-09
Mark Abr
a
ha
m
F
ixed
m
inor issue w
i
t
h
N
P
T conserved ener
g
y
commit
|
commitdiff
|
tree
2014-10-09
Mark Ab
r
aham
C
l
e
a
n up cshak
e
() and resolve old
i
ssues
commit
|
commitdiff
|
tree
2014-10-06
Mar
k
A
b
raham
Fix trjconv -split not closin
g
f
iles
commit
|
commitdiff
|
tree
2014-10-03
Mark
A
braham
Unite co
d
e for
handling listed pai
r
s
commit
|
commitdiff
|
tree
2014-10-01
Ma
r
k Abraham
Merge release-5
-
0 into master
commit
|
commitdiff
|
tree
2014-10-01
Mark Abraha
m
Versi
o
n bu
m
ps a
f
ter
n
ew
r
elease
commit
|
commitdiff
|
tree
2014-10-01
M
a
rk Abraham
Version 5
.
0
.
2
commit
|
commitdiff
|
tree
2014-10-01
Ca
r
sten Kutzner
Al
l
o
w
gmx tun
e
_pme to skip the
c
heck for
co
m
mand-l
i
ne
.
.
.
commit
|
commitdiff
|
tree
2014-09-23
Teemu Murtola
Reorganize CPa
c
k mana
g
ement
commit
|
commitdiff
|
tree
2014-09-18
Erik Lindahl
Add Powe
r
/Po
w
e
rPC V
M
X
SIMD suppo
r
t
commit
|
commitdiff
|
tree
2014-09-18
Mark Abra
h
am
Merge
b
ranch
release-4-6 in
t
o re
l
ea
s
e-5
-
0
commit
|
commitdiff
|
tree
2014-09-13
Mark Abraham
T
each git that some files are binary
commit
|
commitdiff
|
tree
2014-09-11
Mark Abraham
Remove
d
ocu
m
entati
o
n ref
e
ren
c
es to
optim
i
ze-fft
commit
|
commitdiff
|
tree
2014-09-11
Mark Abraham
Co
n
v
e
r
t domde
c
code to
C
++
commit
|
commitdiff
|
tree
2014-09-11
Teemu Murt
o
la
Move
_
G
N
U
_
SOURC
E
to gm
x
pre
.
h
commit
|
commitdiff
|
tree
2014-09-11
Teemu Murtola
Sort incl
u
des
outside src/gr
o
m
a
c
s
commit
|
commitdiff
|
tree
2014-09-11
Teemu
M
urto
l
a
S
o
rt all includes in src/gromacs
commit
|
commitdiff
|
tree
next