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Version 5.1.2
2016-02-03
Mar
k
Abra
h
am
Version 5
.
1
.
2
commit
|
commitdiff
|
tree
2016-02-03
Mark
A
braham
Merge
r
eleas
e
-5
-
0 into re
l
e
a
se-5-1
commit
|
commitdiff
|
tree
2016-01-26
Mark Abraham
F
i
x default for GMX
_
USE_NVML
commit
|
commitdiff
|
tree
2016-01-12
M
ark Abraham
Merge
b
ra
n
ch releas
e
-5-0
i
nto rel
e
ase-5-1
commit
|
commitdiff
|
tree
2016-01-07
Mark Abraham
Avoid more C++ b
i
n
dings for M
P
I
commit
|
commitdiff
|
tree
2016-01-07
Mark Abraham
Stop usi
n
g UN
D
EF
I
N
E
D as name of a symbol
commit
|
commitdiff
|
tree
2016-01-07
Mark Abraham
B
ackport md-vv fixes
commit
|
commitdiff
|
tree
2015-12-29
Berk Hess
Correct vect
o
r
check of
g
mx che
c
k
commit
|
commitdiff
|
tree
2015-12-27
Mar
k
Ab
r
a
ham
F
ix s
o
me OpenCL issu
e
s
commit
|
commitdiff
|
tree
2015-12-08
Ma
r
k
Abraham
Me
r
ge branch 'release-5-0' into release-5
-
1
commit
|
commitdiff
|
tree
2015-12-08
Mark Abraha
m
Fix Tro
t
t
er integration
commit
|
commitdiff
|
tree
2015-11-25
Elt
o
n Carvalho
Rota
t
e Figure 8
.
2
in manual
.
commit
|
commitdiff
|
tree
2015-11-24
Mark A
b
raham
F
ix
e
rr
o
r in
m
ulti-si
m
communication
commit
|
commitdiff
|
tree
2015-11-11
Mark Ab
r
aham
Merge r
e
l
e
ase-5-
0
into release-5-1
commit
|
commitdiff
|
tree
2015-11-10
Mark Abraham
Bump patch version to prepare for 5
.
1
.
2
commit
|
commitdiff
|
tree
2015-11-04
Mark
Abrah
a
m
Version 5
.
1
.
1
commit
|
commitdiff
|
tree
2015-10-28
Mar
k
Abr
a
ham
Suppress warnings
w
h
e
n
w
e
h
ave OpenCL 2
.
0 sup
p
ort
commit
|
commitdiff
|
tree
2015-10-15
Szilá
r
d
Páll
Add CUDA nvc
c
>=7
.
0 su
p
p
o
rt
commit
|
commitdiff
|
tree
2015-10-14
Ma
r
k
Abraham
Merge release-5-0
into
r
e
lea
s
e-5-
1
commit
|
commitdiff
|
tree
2015-10-14
Mark Abraham
Version
b
umps af
t
er release
commit
|
commitdiff
|
tree
2015-10-14
Mark Abra
h
a
m
Version
5
.
0
.
7
commit
|
commitdiff
|
tree
2015-10-13
Mark Abraham
M
e
rge branch releas
e
-4-6 in
t
o
rele
a
se-5-0
commit
|
commitdiff
|
tree
2015-10-07
M
ark Abraham
Fixed FFTW dete
c
tion status message
location
commit
|
commitdiff
|
tree
2015-10-05
M
a
rk
A
braham
Merge r
e
l
ea
s
e
-5-0
i
nto release-5-1
commit
|
commitdiff
|
tree
2015-09-26
Mark Abra
h
a
m
Fix reaction
-
field warning m
e
ss
a
ge
commit
|
commitdiff
|
tree
2015-09-16
Szilard Pal
l
Fix OpenCL build
commit
|
commitdiff
|
tree
2015-08-19
M
a
rk Abraham
Harden FindSphinx
.
c
m
ake
commit
|
commitdiff
|
tree
2015-08-14
Mark Abraham
Bump
p
a
tch
version
t
o pre
p
a
r
e for
5
.
1
.
1
commit
|
commitdiff
|
tree
2015-08-14
M
a
rk
A
braham
Versi
o
n 5
.
1
commit
|
commitdiff
|
tree
2015-08-14
Berk He
s
s
Make
m
drun -nt work again
commit
|
commitdiff
|
tree
2015-08-13
Mark Abraha
m
Make it easier t
o
find se
l
ection help
commit
|
commitdiff
|
tree
2015-08-12
Mark Abraham
Add do
c
ume
n
tation for e
n
ergy
g
rps with
GPUs
commit
|
commitdiff
|
tree
2015-08-11
Mar
k
A
b
rah
a
m
Abort if PME tuning is active and count
e
rs
re
s
et
commit
|
commitdiff
|
tree
2015-08-08
Mark Abraham
Me
r
ge branch release
-
5-0 into release-5-1
commit
|
commitdiff
|
tree
2015-08-08
Mark Abr
a
ham
Fix
d
ocs of ftyp
e
s of dihed
r
a
l
s
commit
|
commitdiff
|
tree
2015-08-04
Mark Abraham
Merge
r
elease
-
5-0 into release-5
-
1
commit
|
commitdiff
|
tree
2015-08-03
Mark Abraham
Fix p
o
s
sible linking of l
i
bx
m
l2 to zlib
commit
|
commitdiff
|
tree
2015-07-26
Mark
Abraham
Merge br
a
nch release-5-0 into release-5
-
1
commit
|
commitdiff
|
tree
2015-07-26
Ma
r
k
A
braham
Version bumps
afte
r
new release
commit
|
commitdiff
|
tree
2015-07-24
Mark Abraham
Version 5
.
0
.
6
commit
|
commitdiff
|
tree
2015-07-06
Mar
k
Abraham
First 5
.
1 release
cand
i
date
commit
|
commitdiff
|
tree
2015-07-06
Berk Hess
Fix too small GPU pai
r
count est
i
mates
commit
|
commitdiff
|
tree
2015-07-06
Berk Hess
Fix
b
ug
in G
P
U li
s
t bal
a
n
c
ing
commit
|
commitdiff
|
tree
2015-06-29
Mark A
b
raham
Merge branch relea
s
e-5-0
commit
|
commitdiff
|
tree
2015-06-29
Mark A
b
r
aha
m
Doc
u
m
e
nted b
u
i
l
d types in de
v
eloper gu
i
de
commit
|
commitdiff
|
tree
2015-06-29
Mark
Abrah
a
m
Mer
g
e releas
e
-4-6
i
n
t
o
release-5-0
commit
|
commitdiff
|
tree
2015-06-29
Mark Abraham
Fix all use of
n
bnxn_sim
d
.
h
commit
|
commitdiff
|
tree
2015-06-27
Berk Hess
Imp
r
ove
p
air search
t
hread
l
oad
balance
commit
|
commitdiff
|
tree
2015-06-27
M
ar
k
Abra
h
am
Merge r
e
l
ease-5-0 into ma
s
ter
commit
|
commitdiff
|
tree
2015-06-26
Mark Abr
a
ham
Merge release-4-6 into r
e
lease-5-
0
commit
|
commitdiff
|
tree
2015-06-25
Erik L
i
ndahl
F
i
x edr appending and exac
t
conti
n
uation
commit
|
commitdiff
|
tree
2015-06-25
Erik
Lind
a
hl
Fi
x
bina
r
y exact continuat
i
on
f
or
t
rajectorie
s
commit
|
commitdiff
|
tree
2015-06-25
Mark Abraham
Merg
e
r
el
e
ase-5-0 into ma
s
ter
commit
|
commitdiff
|
tree
2015-06-24
Mark Abraha
m
Merge release-4-6
into r
e
leas
e
-5-
0
commit
|
commitdiff
|
tree
2015-06-15
Rossen Apostolov
Building own fftw now uses version 3
.
3
.
4
commit
|
commitdiff
|
tree
2015-06-12
Mark Abraha
m
Fi
x
commandline
t
est
d
ata
commit
|
commitdiff
|
tree
2015-06-09
Mark Abra
h
am
Merge branch re
l
ea
s
e-4-6 int
o
release-5-0
commit
|
commitdiff
|
tree
2015-06-09
Te
e
mu Mur
t
ola
Resolve one TODO for command line help tests
commit
|
commitdiff
|
tree
2015-05-28
Teemu Mu
r
tola
I
mprove lists in user g
u
id
e
for selections
commit
|
commitdiff
|
tree
2015-05-26
Mark Abraham
Convert e
w
a
l
d mo
d
u
le to C++
commit
|
commitdiff
|
tree
2015-05-26
Mark Abraham
Fix use
o
f hard-
c
ode
d
temporary filename
commit
|
commitdiff
|
tree
2015-05-19
M
ar
k
Abraham
Add che
c
ks for c
o
rrect u
s
e
o
f S
I
MD he
a
ders
.
commit
|
commitdiff
|
tree
2015-05-17
M
ark Abrah
a
m
Mer
g
e
b
r
a
n
c
h origin/release
-
5-0
commit
|
commitdiff
|
tree
2015-05-15
Szilard Pall
A
s
se
r
t the size of
non-bond
e
d GPU work units
commit
|
commitdiff
|
tree
2015-05-13
Mark Abrah
a
m
Vers
i
on
bumps a
f
ter n
e
w releas
e
commit
|
commitdiff
|
tree
2015-05-13
M
ark
A
b
raham
V
ersion 5
.
0
.
5
commit
|
commitdiff
|
tree
2015-05-12
Rosse
n
Apo
s
tolo
v
Added a note about
s
c-co
u
l being auto turned on
.
commit
|
commitdiff
|
tree
2015-05-09
Mar
k
Abraham
Merge branch releas
e
-5-
0
commit
|
commitdiff
|
tree
2015-05-05
Mark Abraham
Merge
release-
4
-
6
into
release-5-0
commit
|
commitdiff
|
tree
2015-04-30
Mark Abrah
a
m
Move GPU impleme
n
tation to new inte
r
face
commit
|
commitdiff
|
tree
2015-04-23
Mark Abraham
First beta r
e
lease
o
f
5
.
1
commit
|
commitdiff
|
tree
2015-04-09
Mark
A
b
raham
Merge
b
ranch
r
e
l
ease-5-0
commit
|
commitdiff
|
tree
2015-04-08
M
a
r
k
Abraham
Upd
a
te mdrun
D
oxygen
commit
|
commitdiff
|
tree
2015-04-08
Mark
A
b
r
a
ha
m
Ma
d
e
pme_work_t
opaque
commit
|
commitdiff
|
tree
2015-03-30
Erik Linda
h
l
Quote from Szi
l
ard's ta
l
k at GTC201
5
commit
|
commitdiff
|
tree
2015-03-19
Mark Abraham
Made e
r
ror
message more generic
commit
|
commitdiff
|
tree
2015-03-19
Ma
r
k Abraham
Extend Force su
b
-
counte
r
s
commit
|
commitdiff
|
tree
2015-03-04
B
e
rk Hess
Allow pull gr
o
ups of 1
a
t
o
m with mass 0
commit
|
commitdiff
|
tree
2015-03-03
Roland Schu
l
z
nbnxn utils perfo
r
ma
n
ce improvement for Phi
commit
|
commitdiff
|
tree
2015-03-03
M
a
rk Abraha
m
Move mdrun si
g
nalli
n
g code
commit
|
commitdiff
|
tree
2015-03-02
Mark Abrah
a
m
Run r
e
plica-e
x
c
h
a
nge t
e
sts with M
P
I
enable
d
commit
|
commitdiff
|
tree
2015-02-25
Mark Ab
r
a
ham
New
and
r
eor
g
aniz
e
d
do
c
umentation
commit
|
commitdiff
|
tree
2015-02-24
Ake
S
andgren
The test for
H
AVE_CXX11_REGEX fa
i
ls since it
d
oesn
.
.
.
commit
|
commitdiff
|
tree
2015-02-24
Ake Sandgre
n
Checks shou
l
d use c
o
rrect
CM
A
KE_REQUI
R
ED_ variables
commit
|
commitdiff
|
tree
2015-02-24
Erik Lindahl
Added AVX-512ER S
I
MD
s
upport
commit
|
commitdiff
|
tree
2015-02-13
Mark Abraham
Fix mdrun-on
l
y
build
commit
|
commitdiff
|
tree
2015-02-13
T
eemu Murtola
R
e
p
l
ace more [BR] with r
s
t bu
l
let lists
commit
|
commitdiff
|
tree
2015-02-13
T
e
e
m
u Murtola
Move flow ch
a
r
t fro
m
o
l
d
-
html to
S
phinx
commit
|
commitdiff
|
tree
2015-02-13
Teemu Murtola
M
ake (most)
HTML links to file
f
or
m
ats work
again
commit
|
commitdiff
|
tree
2015-02-13
Teem
u
Murto
l
a
Conv
e
rt file for
m
a
t
d
e
scriptions
to rst
commit
|
commitdiff
|
tree
2015-02-04
Mark Abraham
Im
p
lement
u
ser guide
commit
|
commitdiff
|
tree
2015-02-02
M
ark Abraham
Merge bran
c
h r
e
lease-5-0
commit
|
commitdiff
|
tree
2015-02-02
Mark
Abrah
a
m
Avoid n
e
a
r
-silent genera
t
ion of zero energies
commit
|
commitdiff
|
tree
2015-01-23
J
o
hn Baxte
r
Cleans up st
e
epe
s
t descent initial
p
ote
n
tial hack
commit
|
commitdiff
|
tree
2015-01-23
Mark Ab
r
aham
Upd
a
te Fi
n
dCUDA work-around
commit
|
commitdiff
|
tree
2015-01-22
John Baxter
Changed "struct swap"
t
o
"struct t_swap"
commit
|
commitdiff
|
tree
2015-01-20
Ma
r
k Abraham
Removed gmx_header_co
n
fig
.
h
commit
|
commitdiff
|
tree
2015-01-15
Mark Ab
r
ah
a
m
Merg
e
br
a
nch re
l
e
a
se-5-0
commit
|
commitdiff
|
tree
2015-01-08
M
a
r
k
Abraham
Handle ivec* co
r
rectly in
DD
e
rr
o
r mess
a
ge
commit
|
commitdiff
|
tree
2015-01-05
T
e
e
m
u M
u
rtola
Support subset of rvec array as input f
o
r analysis
.
.
.
commit
|
commitdiff
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tree
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