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Fixed gmx rmsf -q -oq.
2017-01-22
Mar
k
Ab
r
aha
m
Fixed gmx rms
f
-
q -oq
.
commit
|
commitdiff
|
tree
2016-11-16
Car
s
te
n
Kutzn
e
r
I
ncreased
the default re
s
et s
t
ep to 1500 in
g
mx tune_
p
me
commit
|
commitdiff
|
tree
2016-10-06
Carlo Camilloni
Always upd
a
te mdatoms
when d
o
ing energ
y
minimis
a
tion
commit
|
commitdiff
|
tree
2016-09-08
Mark Abraham
Bumpe
d
p
atch number to prepare
for future 5
.
1
.
5 release
commit
|
commitdiff
|
tree
2016-09-07
Mark
Abraham
Vers
i
on 5
.
1
.
4
commit
|
commitdiff
|
tree
2016-09-07
Ma
r
k Abraham
Removed HIS1 f
r
om oplsa
a
and ch
a
r
mm definiti
o
ns
commit
|
commitdiff
|
tree
2016-09-06
Mar
k
A
b
raham
Wo
r
k
around g
l
ibc 2
.
23 with CUDA
commit
|
commitdiff
|
tree
2016-09-02
Berk He
s
s
Fix P
a
rr
i
nello-Rahman
with nstpcouple>1
commit
|
commitdiff
|
tree
2016-07-29
Da
v
id van der
Spoel
F
ixes incorrect c
h
arge
s
in OPLS/AA-L fo
r
H
ISD and HISE
commit
|
commitdiff
|
tree
2016-07-21
M
ark Abraham
Bumped patch nu
m
b
er to prepare for future 5
.
1
.
4 release
commit
|
commitdiff
|
tree
2016-07-13
Mark Abra
h
am
Ve
r
si
o
n 5
.
1
.
3
commit
|
commitdiff
|
tree
2016-07-11
Michael S
h
i
rts
F
i
x for incorrectly setting expanded ense
m
ble when
.
.
.
commit
|
commitdiff
|
tree
2016-07-08
David van
d
er Spoel
Intro
d
uce fatal e
r
ror for
too few f
r
ames in gmx dos
.
commit
|
commitdiff
|
tree
2016-06-28
Berk Hess
Pro
p
e
r
ly reset CUDA
a
pplica
t
ion clock
s
commit
|
commitdiff
|
tree
2016-06-27
Be
r
k Hes
s
Use
s
ysconf
(
_SC
_
N
PROCE
S
SOR
S
_
ONLN)
commit
|
commitdiff
|
tree
2016-06-23
Ma
r
k Abraham
P
revent use of mdr
u
n
-maxh -mul
t
i
commit
|
commitdiff
|
tree
2016-06-17
Ma
r
k Abraham
F
ix
m
ulti-sim +
D
D +
s
impl
e
d
i
s
t
a
nce res
t
rain
t
s
commit
|
commitdiff
|
tree
2016-06-02
Mark
Abra
h
am
Make more
CMake variables
advanced
commit
|
commitdiff
|
tree
2016-06-02
Mark Abraham
Igno
r
e
s
tderr
w
h
en de
t
e
cting SIMD and buil
d
info
commit
|
commitdiff
|
tree
2016-05-27
Mark Abraham
Fix reading of bo
n
d
ed tables
commit
|
commitdiff
|
tree
2016-05-10
Mark Abraham
Minor
update to sphinx depend
e
ncy
commit
|
commitdiff
|
tree
2016-04-19
Mark Abra
h
am
Fix
mdp label generation
commit
|
commitdiff
|
tree
2016-04-14
Carst
e
n Kut
z
ner
Corrected value of ele
c
tric
c
onversion fac
t
or f
in
.
.
.
commit
|
commitdiff
|
tree
2016-04-04
Eri
k
Linda
h
l
Fix co
m
p
ile er
r
or for IBM VMX on ppc64
commit
|
commitdiff
|
tree
2016-04-04
Erik Lindahl
F
i
x SIMD det
e
ctio
n
on new
AMD
A
VX CPUs
w
/o fma
commit
|
commitdiff
|
tree
2016-03-31
Jame
s
W
.
Barnett
Revert behavior for handling SETTLE errors
commit
|
commitdiff
|
tree
2016-03-30
Berk Hess
Correct
m
dru
n
tMPI
(n
o
n-
)
p
a
ralle
l
er
r
or message
commit
|
commitdiff
|
tree
2016-03-18
M
a
rk Abraham
Warn about Op
e
nMPI 1
.
8
.
6
commit
|
commitdiff
|
tree
2016-03-18
Berk Hess
Fix non-normaliza
t
ion o
f
FFT
a
uto
c
orr
commit
|
commitdiff
|
tree
2016-03-18
Mar
k
Abr
a
h
a
m
F
i
x t
y
po in F
o
urier d
i
hedral equation
commit
|
commitdiff
|
tree
2016-03-15
Mar
k
Abraham
Merge branc
h
release-5-0 i
n
to
r
elease-5-1
commit
|
commitdiff
|
tree
2016-03-11
Mark Ab
r
aha
m
M
erge branch release-5-0 into release-5
-
1
commit
|
commitdiff
|
tree
2016-02-16
Mark Abraham
Merg
e
branch release-5-0 into release-5-1
commit
|
commitdiff
|
tree
2016-02-14
Ma
r
k Abraham
Re-generated e
p
s for figure 4
.
8
commit
|
commitdiff
|
tree
2016-02-08
Mark
A
b
raham
Merge branch rel
e
ase-5-0 into re
l
e
ase-5-1
commit
|
commitdiff
|
tree
2016-02-03
Mark Abraha
m
Bumped patch num
b
er to
p
repa
r
e for future 5
.
1
.
3 release
commit
|
commitdiff
|
tree
2016-02-03
Mark A
b
rah
a
m
V
ers
i
on 5
.
1
.
2
commit
|
commitdiff
|
tree
2016-02-03
Mark Ab
r
aham
Mer
g
e release-5-0
i
n
t
o relea
s
e-5-1
commit
|
commitdiff
|
tree
2016-01-26
Mark Abr
a
ham
Fix def
a
u
lt f
o
r GM
X
_
U
SE
_
NVML
commit
|
commitdiff
|
tree
2016-01-12
Mark
A
braham
Merg
e
b
r
anch release-5-0
into release-5-1
commit
|
commitdiff
|
tree
2016-01-07
M
a
rk Abraham
A
void more C++
bindings for MPI
commit
|
commitdiff
|
tree
2016-01-07
Ma
r
k Abraham
S
top u
s
ing UNDEFINE
D
as n
a
me of
a symbol
commit
|
commitdiff
|
tree
2016-01-07
M
a
r
k Abraham
Backport md-vv fix
e
s
commit
|
commitdiff
|
tree
2015-12-29
Be
r
k Hess
Correct vector
c
h
eck of gmx check
commit
|
commitdiff
|
tree
2015-12-27
Mark Abraham
Fix some Open
C
L issues
commit
|
commitdiff
|
tree
2015-12-08
Mark Abraham
Merge branch 'r
e
le
a
se-5-0'
i
nto re
l
ea
s
e-5-
1
commit
|
commitdiff
|
tree
2015-12-08
Mark
Abr
a
ham
Fix Trot
t
er integ
r
ation
commit
|
commitdiff
|
tree
2015-11-25
Elton Carva
l
ho
R
otate Fi
g
ure 8
.
2
in manual
.
commit
|
commitdiff
|
tree
2015-11-24
M
a
rk Abraham
Fix error in multi
-
sim communication
commit
|
commitdiff
|
tree
2015-11-11
M
a
rk
Abraham
M
erge r
e
lease-5-0 into
release-5-1
commit
|
commitdiff
|
tree
2015-11-10
M
ark
Ab
r
aham
Bump patch version
t
o pr
e
pare for 5
.
1
.
2
commit
|
commitdiff
|
tree
2015-11-04
M
ar
k
Abraham
V
ersion 5
.
1
.
1
commit
|
commitdiff
|
tree
2015-10-28
Mark Abrah
a
m
S
u
p
p
ress warnings when
we hav
e
Op
e
nC
L
2
.
0
s
upport
commit
|
commitdiff
|
tree
2015-10-15
Szilár
d
Páll
Add
C
U
D
A nvcc >=
7
.
0
s
upp
o
rt
commit
|
commitdiff
|
tree
2015-10-14
Mark Abraham
M
e
rge rel
e
ase-5
-
0 in
t
o
release-5-1
commit
|
commitdiff
|
tree
2015-10-14
Mar
k
Abraham
Version b
u
m
ps after
r
elease
commit
|
commitdiff
|
tree
2015-10-14
Mar
k
Abraha
m
Ver
s
io
n
5
.
0
.
7
commit
|
commitdiff
|
tree
2015-10-13
Mark
A
b
raham
Merge branc
h
rel
e
ase-4-6 i
n
t
o release-5-0
commit
|
commitdiff
|
tree
2015-10-07
Mark Abraham
Fix
e
d F
F
TW det
e
ct
i
on status mes
s
age location
commit
|
commitdiff
|
tree
2015-10-05
M
ark Abraham
Merge release
-
5-0
i
n
to rel
e
ase-5-1
commit
|
commitdiff
|
tree
2015-09-26
M
ark
A
b
raha
m
Fix reacti
o
n-fiel
d
warnin
g
message
commit
|
commitdiff
|
tree
2015-09-16
Szila
r
d Pall
Fix OpenCL build
commit
|
commitdiff
|
tree
2015-08-19
Mark
A
braham
Harden FindSphinx
.
c
m
ake
commit
|
commitdiff
|
tree
2015-08-14
Mark A
b
rah
a
m
Bump patch vers
i
on to pr
e
pare for 5
.
1
.
1
commit
|
commitdiff
|
tree
2015-08-14
Mark Abr
a
ham
Ver
s
ion 5
.
1
commit
|
commitdiff
|
tree
2015-08-14
Berk He
s
s
Make
mdr
u
n -nt work again
commit
|
commitdiff
|
tree
2015-08-13
Mark
A
braham
Make it easier to
f
ind selection
hel
p
commit
|
commitdiff
|
tree
2015-08-12
M
a
r
k Ab
r
aham
Add
docu
m
en
t
ation for
e
n
e
rgygr
p
s with GPU
s
commit
|
commitdiff
|
tree
2015-08-11
Mark Abraham
Abor
t
if PME t
u
ning
i
s act
i
ve
a
nd co
u
nters reset
commit
|
commitdiff
|
tree
2015-08-08
Mark
A
b
raham
Merge
b
ranch release-5-0 into
release-5-1
commit
|
commitdiff
|
tree
2015-08-08
Mark Abraham
Fix docs
o
f
f
types
o
f dihedra
l
s
commit
|
commitdiff
|
tree
2015-08-04
Mark Ab
r
aham
Mer
g
e rel
e
ase-5-0 into rel
e
ase-5-
1
commit
|
commitdiff
|
tree
2015-08-03
M
ark Abr
a
h
a
m
Fix possib
l
e linking of libxml2 to
z
l
ib
commit
|
commitdiff
|
tree
2015-07-26
Mark Abraham
Merge branch release-5-0
i
n
to
release
-
5-1
commit
|
commitdiff
|
tree
2015-07-26
Mar
k
A
braham
Versi
o
n bumps afte
r
new re
l
ease
commit
|
commitdiff
|
tree
2015-07-24
Mark Abrah
a
m
Versi
o
n 5
.
0
.
6
commit
|
commitdiff
|
tree
2015-07-06
M
a
r
k
Abr
a
ham
F
irst
5
.
1 r
e
lea
s
e c
a
ndidate
commit
|
commitdiff
|
tree
2015-07-06
Ber
k
H
ess
F
ix too small GPU pair co
u
nt estimates
commit
|
commitdiff
|
tree
2015-07-06
Berk
Hess
Fix
b
ug
i
n GPU list balancing
commit
|
commitdiff
|
tree
2015-06-29
Mark Abraha
m
M
e
rge
b
ranch release-5
-
0
commit
|
commitdiff
|
tree
2015-06-29
Ma
r
k Abrah
a
m
Documented build
type
s
in
d
eveloper guid
e
commit
|
commitdiff
|
tree
2015-06-29
Mark
Abraham
M
e
rge release-4-6 into release-5-0
commit
|
commitdiff
|
tree
2015-06-29
M
ark Abraham
Fi
x
all
u
se of nbnxn_s
i
m
d
.
h
commit
|
commitdiff
|
tree
2015-06-27
Berk He
s
s
Improve
pair s
e
arch thread
load b
a
lance
commit
|
commitdiff
|
tree
2015-06-27
Mar
k
A
br
a
ham
Me
r
ge
r
ele
a
se-5-0 in
t
o
maste
r
commit
|
commitdiff
|
tree
2015-06-26
Mark Abraham
Merge
r
elease-4
-
6 into rel
e
a
s
e
-
5
-
0
commit
|
commitdiff
|
tree
2015-06-25
Erik Lindahl
F
i
x ed
r
appending and exac
t
continuatio
n
commit
|
commitdiff
|
tree
2015-06-25
Eri
k
Lindahl
Fix binary exact continuation for trajectories
commit
|
commitdiff
|
tree
2015-06-25
M
ark Abraham
Merg
e
release-5-0
into master
commit
|
commitdiff
|
tree
2015-06-24
Mark Abraham
Merge relea
s
e-4-6 into release-5-0
commit
|
commitdiff
|
tree
2015-06-15
Rossen Ap
o
stol
o
v
Building
o
wn fftw now uses version 3
.
3
.
4
commit
|
commitdiff
|
tree
2015-06-12
Mark Abraham
Fix commandli
n
e test data
commit
|
commitdiff
|
tree
2015-06-09
Mark Abraham
Merge branch releas
e
-4
-
6 in
t
o
r
e
l
ease-5-0
commit
|
commitdiff
|
tree
2015-06-09
Teemu Murtola
Resolve one TODO
for command line help tests
commit
|
commitdiff
|
tree
2015-05-28
Teemu Mur
t
ola
Improve lists in user guide fo
r
select
i
ons
commit
|
commitdiff
|
tree
2015-05-26
Mark Abra
h
a
m
Convert ewald module
t
o C++
commit
|
commitdiff
|
tree
2015-05-26
Mark Abra
h
am
F
ix use of
har
d
-coded
te
m
p
o
rary fil
e
name
commit
|
commitdiff
|
tree
2015-05-19
Mark Abr
a
ham
Add checks for corr
e
ct use
of
SIMD
h
eaders
.
commit
|
commitdiff
|
tree
2015-05-17
Mark Abraham
Merge b
r
anch origin/relea
s
e-5-0
commit
|
commitdiff
|
tree
2015-05-15
Szilard Pall
Asse
r
t the size
of non-bonde
d
G
P
U
w
ork
u
ni
t
s
commit
|
commitdiff
|
tree
next