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Version 5.1.3
2016-07-13
Mark Abraham
Version
5
.
1
.
3
commit
|
commitdiff
|
tree
2016-07-11
Michael Shir
t
s
Fix
f
or incorrectly setting expanded ensemb
l
e when
.
.
.
commit
|
commitdiff
|
tree
2016-07-08
D
a
v
id van
d
e
r S
p
oel
Intro
d
uce fatal
error f
o
r too few frames in gmx d
o
s
.
commit
|
commitdiff
|
tree
2016-06-28
B
erk H
e
ss
Properly reset CUDA applica
t
io
n
cl
o
cks
commit
|
commitdiff
|
tree
2016-06-27
Be
r
k Hess
Use sysconf(_SC_NPROCESSORS_ON
L
N
)
commit
|
commitdiff
|
tree
2016-06-23
Mark
A
braham
Prevent us
e
of
md
r
u
n -maxh -m
u
lti
commit
|
commitdiff
|
tree
2016-06-17
Ma
r
k Abra
h
am
Fix m
u
lti-sim + D
D
+ si
m
ple dis
t
ance res
t
r
a
ints
commit
|
commitdiff
|
tree
2016-06-02
Ma
r
k Abraham
Make more CMake
v
a
riables advanc
e
d
commit
|
commitdiff
|
tree
2016-06-02
Mark Abraham
Ignore s
t
derr when detecting SIMD and
build info
commit
|
commitdiff
|
tree
2016-05-27
Mark Abraham
Fix r
e
adi
n
g
o
f bonded
t
ables
commit
|
commitdiff
|
tree
2016-05-10
Mark Abraha
m
Minor up
d
ate to
s
phinx de
p
endency
commit
|
commitdiff
|
tree
2016-04-19
Mark Abr
a
ham
Fix mdp
l
abel genera
t
ion
commit
|
commitdiff
|
tree
2016-04-14
Carst
e
n Kutzner
Corrected value of el
e
ctric conversion factor
f in
.
.
.
commit
|
commitdiff
|
tree
2016-04-04
Erik Lindah
l
Fix compile
e
r
ro
r
for IBM VMX on ppc64
commit
|
commitdiff
|
tree
2016-04-04
E
rik Lindahl
Fix
S
IMD
de
t
ection on ne
w
A
MD AVX CPUs w/o
f
ma
commit
|
commitdiff
|
tree
2016-03-31
J
a
mes W
.
Barn
e
tt
Revert beh
a
vi
o
r for ha
n
dli
n
g SETTLE errors
commit
|
commitdiff
|
tree
2016-03-30
B
erk Hess
C
o
rre
c
t mdrun
tMPI (non
-
)pa
r
alle
l
error me
s
sage
commit
|
commitdiff
|
tree
2016-03-18
Mark Abr
a
ham
Warn about OpenMPI 1
.
8
.
6
commit
|
commitdiff
|
tree
2016-03-18
Ber
k
Hess
Fi
x
non-no
r
malizat
i
o
n of FFT autocor
r
commit
|
commitdiff
|
tree
2016-03-18
Ma
r
k
Abraham
Fix typo in Fouri
e
r dihedral equa
t
i
on
commit
|
commitdiff
|
tree
2016-03-15
Ma
r
k Abraham
M
e
rg
e
branch relea
s
e-5-0
i
nto
release-5-1
commit
|
commitdiff
|
tree
2016-03-11
Mark
A
b
raham
Me
r
ge
b
r
a
nch release-5-
0
into
r
elease-5-1
commit
|
commitdiff
|
tree
2016-02-16
Mark Abr
a
h
a
m
Merge branch
r
elease-5-0 into relea
s
e
-
5
-1
commit
|
commitdiff
|
tree
2016-02-14
Mark Ab
r
aham
R
e
-g
e
ne
r
ated eps
for figure 4
.
8
commit
|
commitdiff
|
tree
2016-02-08
Ma
r
k Abraha
m
Merge branch release-
5
-0 into release-5-1
commit
|
commitdiff
|
tree
2016-02-03
M
ark Abraham
Bump
e
d patch
n
umber
t
o
prep
a
r
e for future
5
.
1
.
3 re
l
ea
s
e
commit
|
commitdiff
|
tree
2016-02-03
Mark Abra
h
a
m
V
e
rsion 5
.
1
.
2
commit
|
commitdiff
|
tree
2016-02-03
Mark
Abr
a
ha
m
Merge releas
e
-
5-0 into release-5-1
commit
|
commitdiff
|
tree
2016-01-26
Ma
r
k
Abraham
Fix
d
efault for
GMX_USE_NVM
L
commit
|
commitdiff
|
tree
2016-01-12
Mark Abraham
Merge branch release-5-0 i
n
to r
e
leas
e
-5
-
1
commit
|
commitdiff
|
tree
2016-01-07
Mark Abrah
a
m
Av
o
i
d more C++ bi
n
dings
f
or MP
I
commit
|
commitdiff
|
tree
2016-01-07
Mark Abraham
Stop using UND
E
FINED as name of a sy
m
bol
commit
|
commitdiff
|
tree
2016-01-07
Mark A
b
raham
Backport
md-vv
f
ixes
commit
|
commitdiff
|
tree
2015-12-29
Be
r
k H
e
ss
Correct vector check of
g
mx chec
k
commit
|
commitdiff
|
tree
2015-12-27
Mark Abraham
Fix some O
p
enC
L
i
s
sues
commit
|
commitdiff
|
tree
2015-12-08
Mar
k
Abraham
Merg
e
bran
c
h 'release-5
-
0' into release-5-1
commit
|
commitdiff
|
tree
2015-12-08
M
a
r
k
Abraham
Fi
x
Trotter integra
t
i
o
n
commit
|
commitdiff
|
tree
2015-11-25
Elton Carvalho
Rotate Figure 8
.
2
i
n manual
.
commit
|
commitdiff
|
tree
2015-11-24
Mark Abraham
Fix error in
m
ulti-s
i
m
commu
n
ic
a
tion
commit
|
commitdiff
|
tree
2015-11-11
Mar
k
A
braham
Merge relea
s
e-5-0 into
r
e
lease-5-1
commit
|
commitdiff
|
tree
2015-11-10
M
a
rk Abraham
Bum
p
patch version to prepare for 5
.
1
.
2
commit
|
commitdiff
|
tree
2015-11-04
Ma
r
k Abraham
Version 5
.
1
.
1
commit
|
commitdiff
|
tree
2015-10-28
Mark Abraham
Supp
r
e
ss war
n
ings w
h
en
w
e have OpenCL 2
.
0 support
commit
|
commitdiff
|
tree
2015-10-15
Szilárd Pál
l
Ad
d
CUD
A
nv
c
c >=7
.
0 sup
p
ort
commit
|
commitdiff
|
tree
2015-10-14
Mark
Abraham
Merge release-5-0 into release-5-1
commit
|
commitdiff
|
tree
2015-10-14
Ma
r
k
A
braha
m
V
ersion bumps af
t
er relea
s
e
commit
|
commitdiff
|
tree
2015-10-14
Mark Ab
r
aham
Version 5
.
0
.
7
commit
|
commitdiff
|
tree
2015-10-13
Mar
k
Abraham
Merge
br
a
nch releas
e
-4-
6
in
t
o
re
l
ease-5-0
commit
|
commitdiff
|
tree
2015-10-07
Mark Abraham
Fixed F
F
TW detection st
a
tus message lo
c
ation
commit
|
commitdiff
|
tree
2015-10-05
Mark Abraham
M
e
rge release-5-0 into rele
a
se-5-1
commit
|
commitdiff
|
tree
2015-09-26
Mark Ab
r
aham
Fix reaction-fi
e
ld
w
arni
n
g
me
s
s
age
commit
|
commitdiff
|
tree
2015-09-16
S
z
ila
r
d Pall
Fix Open
C
L b
u
ild
commit
|
commitdiff
|
tree
2015-08-19
Mark Abr
a
ham
Ha
r
den FindSphinx
.
cmake
commit
|
commitdiff
|
tree
2015-08-14
Mar
k
Abraham
Bu
m
p
p
a
t
ch version to prepar
e
for
5
.
1
.
1
commit
|
commitdiff
|
tree
2015-08-14
Mar
k
Abraham
Versio
n
5
.
1
commit
|
commitdiff
|
tree
2015-08-14
Berk Hess
Make mdrun -nt work a
g
ain
commit
|
commitdiff
|
tree
2015-08-13
M
ark
Abraham
Make it easier t
o
find s
e
l
ection h
e
lp
commit
|
commitdiff
|
tree
2015-08-12
Mar
k
Abraha
m
Add documentation for
energygrps w
i
t
h
GPUs
commit
|
commitdiff
|
tree
2015-08-11
Mark Abraham
Abor
t
if PME tuning is ac
t
i
v
e and c
o
u
nters r
e
s
et
commit
|
commitdiff
|
tree
2015-08-08
Mark Abraha
m
Merge branch
r
elease-5-0 into re
l
ease-5-1
commit
|
commitdiff
|
tree
2015-08-08
Mark Abraham
Fix docs
of fty
p
es o
f
d
i
h
edra
l
s
commit
|
commitdiff
|
tree
2015-08-04
Mark Abraham
Merge release-5-0 i
n
to
r
elease-5
-
1
commit
|
commitdiff
|
tree
2015-08-03
M
a
rk Abr
a
ham
Fix
p
oss
i
ble linking of libxml2 t
o
z
l
ib
commit
|
commitdiff
|
tree
2015-07-26
Mark Abra
h
a
m
M
e
r
g
e
b
r
an
c
h releas
e
-5
-
0 int
o
release-5-1
commit
|
commitdiff
|
tree
2015-07-26
Mark Abrah
a
m
Ve
r
sion
b
umps
a
fter new release
commit
|
commitdiff
|
tree
2015-07-24
Ma
r
k Abraham
Version 5
.
0
.
6
commit
|
commitdiff
|
tree
2015-07-06
Ma
r
k Abrah
a
m
F
i
rst
5
.
1
release candidate
commit
|
commitdiff
|
tree
2015-07-06
Berk H
e
ss
Fix too s
m
all
GPU
p
air co
u
nt estim
a
tes
commit
|
commitdiff
|
tree
2015-07-06
Berk Hess
Fix
b
ug in GPU
list ba
l
ancing
commit
|
commitdiff
|
tree
2015-06-29
M
ark
Abraham
Merge br
a
n
c
h
release-5-0
commit
|
commitdiff
|
tree
2015-06-29
Mark Abrah
a
m
Documented b
u
ild type
s
in
d
ev
e
loper g
u
ide
commit
|
commitdiff
|
tree
2015-06-29
M
a
r
k
Abrah
a
m
Merge relea
s
e-
4
-
6 into r
e
lease-5-0
commit
|
commitdiff
|
tree
2015-06-29
Ma
r
k Abraham
Fi
x
all use of nb
n
xn_
s
imd
.
h
commit
|
commitdiff
|
tree
2015-06-27
B
erk Hess
Improve p
a
ir s
e
a
rch
thread load
balance
commit
|
commitdiff
|
tree
2015-06-27
Mark
A
bra
h
am
M
erge
r
el
e
ase-5-0 into master
commit
|
commitdiff
|
tree
2015-06-26
Mar
k
Abra
h
am
Merge release-4-6
i
nto rel
e
ase-5-0
commit
|
commitdiff
|
tree
2015-06-25
E
r
ik Li
n
d
ahl
Fix ed
r
appending and exact
c
o
ntinuation
commit
|
commitdiff
|
tree
2015-06-25
Erik
Lindahl
Fix binary exact cont
i
nua
t
ion for trajectorie
s
commit
|
commitdiff
|
tree
2015-06-25
Mark
Abrah
a
m
Merge re
l
eas
e
-5-0 into master
commit
|
commitdiff
|
tree
2015-06-24
Mar
k
Abraham
Mer
g
e release-4-6 into release-5-0
commit
|
commitdiff
|
tree
2015-06-15
Ros
s
en Apostolov
Buil
d
ing
own fftw
n
ow uses
v
ersio
n
3
.
3
.
4
commit
|
commitdiff
|
tree
2015-06-12
Mark Abraham
Fix com
m
and
l
i
n
e
test da
t
a
commit
|
commitdiff
|
tree
2015-06-09
M
a
r
k Abraham
Me
r
ge branch rel
e
ase-4
-
6 int
o
re
l
ea
s
e
-
5-0
commit
|
commitdiff
|
tree
2015-06-09
Teemu Murtola
Resolve one TODO for c
o
m
mand li
n
e
help te
s
ts
commit
|
commitdiff
|
tree
2015-05-28
T
eemu Murtol
a
Improve lists in us
e
r guid
e
for selections
commit
|
commitdiff
|
tree
2015-05-26
Mark Abrah
a
m
Convert ewald module
t
o
C
++
commit
|
commitdiff
|
tree
2015-05-26
M
a
rk A
b
ra
h
am
Fix use of hard-co
d
ed temporary f
i
lename
commit
|
commitdiff
|
tree
2015-05-19
Mark Ab
r
aham
Add checks
f
or correct use of SIMD headers
.
commit
|
commitdiff
|
tree
2015-05-17
Mark
A
braham
Merge b
r
anch orig
i
n
/
r
e
l
ea
s
e-5-
0
commit
|
commitdiff
|
tree
2015-05-15
Szilard Pal
l
Asser
t
the size of non-bonded GPU work units
commit
|
commitdiff
|
tree
2015-05-13
Mar
k
Abraha
m
Versio
n
bumps after ne
w
r
e
l
ea
s
e
commit
|
commitdiff
|
tree
2015-05-13
Mark Abraham
Version 5
.
0
.
5
commit
|
commitdiff
|
tree
2015-05-12
Ro
s
sen Apos
t
olov
Adde
d
a note abou
t
sc-coul being auto
tur
n
e
d
on
.
commit
|
commitdiff
|
tree
2015-05-09
Mar
k
A
b
raham
Merge branch
r
e
le
a
se-5-0
commit
|
commitdiff
|
tree
2015-05-05
M
ark Abraham
Merge rele
a
se-4-6 into
release-5-0
commit
|
commitdiff
|
tree
2015-04-30
Mark
Abrah
a
m
Move G
P
U imp
l
eme
n
tati
o
n
to new inter
f
ace
commit
|
commitdiff
|
tree
2015-04-23
Mark Abraham
First beta relea
s
e of 5
.
1
commit
|
commitdiff
|
tree
2015-04-09
Mar
k
Abraham
Merge branch
r
elea
s
e-5-
0
commit
|
commitdiff
|
tree
2015-04-08
Mark Abraham
Update mdrun Doxy
g
en
commit
|
commitdiff
|
tree
2015-04-08
Mar
k
Abrah
a
m
Made p
m
e
_wo
r
k_t opaque
commit
|
commitdiff
|
tree
next