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Fixed gmx rmsf -q -oq.
2017-01-22
M
a
r
k A
b
r
aham
Fixed gmx rmsf -q -o
q
.
commit
|
commitdiff
|
tree
2016-11-16
Ca
r
sten K
u
t
z
ner
Increased the default reset
s
tep to 1500 in
gmx tune_
p
me
commit
|
commitdiff
|
tree
2016-10-06
Carlo Camilloni
Always update mdatoms
w
hen doing
energy
minimisation
commit
|
commitdiff
|
tree
2016-09-08
Mark
Abra
h
am
B
umped
patch number
to prepare for
future 5
.
1
.
5 release
commit
|
commitdiff
|
tree
2016-09-07
Mark Ab
r
aham
Ver
s
i
o
n
5
.
1
.
4
commit
|
commitdiff
|
tree
2016-09-07
Mark
A
braha
m
Re
m
oved HIS1 f
r
om
o
p
lsaa and charmm
definitions
commit
|
commitdiff
|
tree
2016-09-06
Mark Ab
r
ah
a
m
Work arou
n
d glibc 2
.
2
3 with C
U
DA
commit
|
commitdiff
|
tree
2016-09-02
Berk H
e
s
s
Fix Parrinello-R
a
h
man with nstp
c
ouple>1
commit
|
commitdiff
|
tree
2016-07-29
Da
v
id
v
an der Spoel
Fix
e
s incorrect charges
in OPLS/AA-L for HISD an
d
HISE
commit
|
commitdiff
|
tree
2016-07-21
Mark Ab
r
a
h
am
B
u
mped
patch numbe
r
to prepare for future 5
.
1
.
4 releas
e
commit
|
commitdiff
|
tree
2016-07-13
Mark
A
braham
Version 5
.
1
.
3
commit
|
commitdiff
|
tree
2016-07-11
Michael Shirt
s
F
ix
for incorrectly setting expanded ense
m
ble when
.
.
.
commit
|
commitdiff
|
tree
2016-07-08
D
a
vid
v
a
n
der Spoel
In
t
roduce f
a
t
al
e
r
r
or for too few frames in gmx dos
.
commit
|
commitdiff
|
tree
2016-06-28
Berk He
s
s
P
roperly rese
t
CUDA application clocks
commit
|
commitdiff
|
tree
2016-06-27
B
erk Hess
Use sys
c
onf(_SC
_
NPROCESSORS_O
N
LN)
commit
|
commitdiff
|
tree
2016-06-23
Mark Abr
a
ham
Prevent use of mdrun -maxh -
m
ulti
commit
|
commitdiff
|
tree
2016-06-17
Mark Abra
h
am
Fix multi-
s
im + DD + s
i
m
p
l
e
distance restraints
commit
|
commitdiff
|
tree
2016-06-02
Mar
k
A
braham
Make mor
e
CMake
va
r
iables advanc
e
d
commit
|
commitdiff
|
tree
2016-06-02
Mark Abra
h
a
m
Ignore stderr when detec
t
ing SI
M
D and build info
commit
|
commitdiff
|
tree
2016-05-27
Mark A
b
raham
Fix
r
eading o
f
bond
e
d
t
abl
e
s
commit
|
commitdiff
|
tree
2016-05-10
M
a
rk Abraham
Minor up
d
ate to sphinx de
p
endency
commit
|
commitdiff
|
tree
2016-04-19
Mark Abr
a
h
a
m
Fix mdp label generation
commit
|
commitdiff
|
tree
2016-04-14
Carsten K
u
tzner
Corrected value
o
f electric convers
i
on fact
o
r
f
in
.
.
.
commit
|
commitdiff
|
tree
2016-04-04
Erik Lindahl
Fix compile error for IB
M
V
M
X on ppc
6
4
commit
|
commitdiff
|
tree
2016-04-04
Erik Lindahl
Fix SIM
D
det
e
ction on
n
e
w AMD AVX C
P
Us w/o fma
commit
|
commitdiff
|
tree
2016-03-31
James W
.
Barnett
Revert
behavior for han
d
l
i
n
g SE
T
T
L
E errors
commit
|
commitdiff
|
tree
2016-03-30
Berk
H
ess
Co
r
r
ect m
d
run tMPI (non-)paral
l
el error message
commit
|
commitdiff
|
tree
2016-03-18
M
ark A
b
raham
Warn abou
t
Ope
n
MPI 1
.
8
.
6
commit
|
commitdiff
|
tree
2016-03-18
B
e
r
k He
s
s
Fix non-normalization of FFT autocor
r
commit
|
commitdiff
|
tree
2016-03-18
M
ark A
b
raham
Fix typo in Fourier di
h
edral equation
commit
|
commitdiff
|
tree
2016-03-15
Mark Ab
r
aham
Mer
g
e branch
release-5-0 into release-5-1
commit
|
commitdiff
|
tree
2016-03-11
Mark Abraham
M
erge branc
h
rel
e
as
e
-
5-0 int
o
r
elea
s
e-5-1
commit
|
commitdiff
|
tree
2016-02-16
Mark A
b
raham
Merge bran
c
h release-5-
0
into release
-
5-1
commit
|
commitdiff
|
tree
2016-02-14
Mark Abraham
Re-g
e
n
e
rated
e
ps for figure 4
.
8
commit
|
commitdiff
|
tree
2016-02-08
Mark Abraham
Merge bra
n
ch release
-
5-0 into relea
s
e-5-1
commit
|
commitdiff
|
tree
2016-02-03
Ma
r
k Ab
r
ah
a
m
Bumpe
d
patch numb
e
r to prepa
r
e for f
u
ture 5
.
1
.
3
r
elease
commit
|
commitdiff
|
tree
2016-02-03
M
a
rk A
b
raham
Version 5
.
1
.
2
commit
|
commitdiff
|
tree
2016-02-03
Mark Abraham
Merge release-5-0 into r
e
le
a
se-5-1
commit
|
commitdiff
|
tree
2016-01-26
Mark Abraha
m
Fix def
a
ult for
G
MX_U
S
E_NVM
L
commit
|
commitdiff
|
tree
2016-01-12
M
a
rk
A
braham
Merge br
a
n
ch
rele
a
se-5-0
i
nto release-5-
1
commit
|
commitdiff
|
tree
2016-01-07
Ma
r
k Abraham
Avoid m
o
re C++ bindings for MPI
commit
|
commitdiff
|
tree
2016-01-07
Mark Abraham
S
top using UNDEF
I
NED as n
a
m
e
of a symbol
commit
|
commitdiff
|
tree
2016-01-07
Mark Abraham
Backport md-vv fixes
commit
|
commitdiff
|
tree
2015-12-29
Berk
Hes
s
Correct vect
o
r
c
h
e
c
k of g
m
x check
commit
|
commitdiff
|
tree
2015-12-27
Mark Abraham
Fix som
e
OpenCL
issues
commit
|
commitdiff
|
tree
2015-12-08
Mark Abraham
Merge br
a
nch
'
release-
5
-0' into release-
5
-1
commit
|
commitdiff
|
tree
2015-12-08
Ma
r
k Abraham
Fi
x
Trotter
i
nteg
r
ation
commit
|
commitdiff
|
tree
2015-11-25
E
lton Car
v
alho
Rotate Figure
8
.
2
i
n
ma
n
ua
l
.
commit
|
commitdiff
|
tree
2015-11-24
Mark Abraham
Fix error in multi-s
i
m communication
commit
|
commitdiff
|
tree
2015-11-11
Mark Ab
r
aham
M
erge r
e
lease-5-0 int
o
releas
e
-5-1
commit
|
commitdiff
|
tree
2015-11-10
Mar
k
Abraham
Bump patch version to prepare
f
or 5
.
1
.
2
commit
|
commitdiff
|
tree
2015-11-04
Mar
k
Abraham
Versi
o
n
5
.
1
.
1
commit
|
commitdiff
|
tree
2015-10-28
Mark A
b
raham
S
u
p
press
w
arnings
w
h
e
n we h
a
ve OpenCL 2
.
0 sup
p
ort
commit
|
commitdiff
|
tree
2015-10-15
Szilárd Páll
Add C
U
DA
nvcc >=7
.
0 sup
p
ort
commit
|
commitdiff
|
tree
2015-10-14
Mark A
b
raham
M
e
rge release-5-0 into release-5
-
1
commit
|
commitdiff
|
tree
2015-10-14
Ma
r
k Abraham
Vers
i
on bumps aft
e
r release
commit
|
commitdiff
|
tree
2015-10-14
Mark Abraham
Version 5
.
0
.
7
commit
|
commitdiff
|
tree
2015-10-13
M
a
rk Abraham
Me
r
ge bran
c
h
r
elea
s
e-
4
-6 in
t
o release-5-
0
commit
|
commitdiff
|
tree
2015-10-07
Mark Abraha
m
Fixe
d
FFT
W
det
e
ction status mess
a
ge lo
c
ation
commit
|
commitdiff
|
tree
2015-10-05
Ma
r
k Abraham
Merge release-5-0 into relea
s
e-5-1
commit
|
commitdiff
|
tree
2015-09-26
Mar
k
Abraham
Fix reaction-f
i
eld war
n
ing messag
e
commit
|
commitdiff
|
tree
2015-09-16
Szilard Pall
Fix Op
e
n
C
L buil
d
commit
|
commitdiff
|
tree
2015-08-19
Mark Abraham
Harden FindSphinx
.
cmake
commit
|
commitdiff
|
tree
2015-08-14
Ma
r
k
A
braham
Bump patch version t
o
pre
p
are for 5
.
1
.
1
commit
|
commitdiff
|
tree
2015-08-14
Mark Ab
r
aham
Ver
s
i
on 5
.
1
commit
|
commitdiff
|
tree
2015-08-14
Berk Hess
Make mdrun -nt
work again
commit
|
commitdiff
|
tree
2015-08-13
Ma
r
k Abraha
m
Make
i
t easi
e
r to find selection
h
elp
commit
|
commitdiff
|
tree
2015-08-12
Mark Abraham
Add docu
m
entation for energygrps with
GPUs
commit
|
commitdiff
|
tree
2015-08-11
Mark Abr
a
ham
Abort if
P
ME tu
n
ing is
active and counters reset
commit
|
commitdiff
|
tree
2015-08-08
Mar
k
Abr
a
ham
Merge branch
releas
e
-5-0 into release-5
-
1
commit
|
commitdiff
|
tree
2015-08-08
Mark A
b
r
aham
Fix docs of ftypes of dihedrals
commit
|
commitdiff
|
tree
2015-08-04
Mar
k
A
b
raham
M
erge re
l
e
a
se-5-0 into r
e
l
e
a
se-5-1
commit
|
commitdiff
|
tree
2015-08-03
Ma
r
k
Abraham
Fix possi
b
le l
i
nking of l
i
bxml2 t
o
zlib
commit
|
commitdiff
|
tree
2015-07-26
M
a
rk Abraham
Merge br
a
n
c
h
release
-
5-0 into release
-
5-1
commit
|
commitdiff
|
tree
2015-07-26
Mark
Abraham
Ver
s
ion
b
u
mps
a
fter
new
r
e
lease
commit
|
commitdiff
|
tree
2015-07-24
Mark
A
b
ra
h
a
m
V
e
rsion 5
.
0
.
6
commit
|
commitdiff
|
tree
2015-07-06
Mark A
b
raham
Fi
r
st 5
.
1 release ca
n
d
i
date
commit
|
commitdiff
|
tree
2015-07-06
Berk Hess
Fix t
o
o
small GPU
p
air count
e
s
ti
m
ates
commit
|
commitdiff
|
tree
2015-07-06
Berk Hess
Fi
x
b
u
g
i
n G
P
U list balancing
commit
|
commitdiff
|
tree
2015-06-29
M
a
rk Ab
r
ah
a
m
Merge branch
r
elease-5-0
commit
|
commitdiff
|
tree
2015-06-29
Mark Abraham
D
o
cumented build types
i
n
d
eveloper gu
i
de
commit
|
commitdiff
|
tree
2015-06-29
Mark Abraham
Merg
e
releas
e
-4-6 into rel
e
ase-5-0
commit
|
commitdiff
|
tree
2015-06-29
Mark Abr
a
ham
Fix all use of nbnxn_simd
.
h
commit
|
commitdiff
|
tree
2015-06-27
Berk Hess
Impr
o
ve
p
air search thre
a
d load bal
a
nce
commit
|
commitdiff
|
tree
2015-06-27
Mark A
b
raham
Merge release-5-0 into master
commit
|
commitdiff
|
tree
2015-06-26
Mark A
b
raham
Merge
r
el
e
a
se-4-
6
into relea
s
e-5-0
commit
|
commitdiff
|
tree
2015-06-25
Er
i
k Lindahl
Fix edr appending and exact continuatio
n
commit
|
commitdiff
|
tree
2015-06-25
Er
i
k
L
indahl
Fix binary exact continuatio
n
for tra
j
e
ctorie
s
commit
|
commitdiff
|
tree
2015-06-25
Mark Abraham
Merg
e
release-5-0 into
master
commit
|
commitdiff
|
tree
2015-06-24
Mark A
b
ra
h
am
Merge release-4-6
i
nto release-5-0
commit
|
commitdiff
|
tree
2015-06-15
R
o
ssen A
p
ostolov
Bu
i
lding own f
f
tw now
uses
version 3
.
3
.
4
commit
|
commitdiff
|
tree
2015-06-12
Mark Abra
h
am
Fix c
o
mmandline test
d
ata
commit
|
commitdiff
|
tree
2015-06-09
Ma
r
k Abraham
Merg
e
bran
c
h rel
e
ase-4-6 int
o
r
e
lease-
5
-0
commit
|
commitdiff
|
tree
2015-06-09
Teemu Murtola
Resolv
e
one TODO for co
m
m
an
d
line help tests
commit
|
commitdiff
|
tree
2015-05-28
Teemu Mu
r
tola
Improve lists in user guide for s
e
lections
commit
|
commitdiff
|
tree
2015-05-26
Mark Abraham
Convert
ewald module to C++
commit
|
commitdiff
|
tree
2015-05-26
Mark Abraham
Fix
u
s
e
of hard-code
d
temporary filename
commit
|
commitdiff
|
tree
2015-05-19
M
ark Abraham
Add
checks
for correct use of S
I
M
D h
e
aders
.
commit
|
commitdiff
|
tree
2015-05-17
Mark Abraham
M
erge
branc
h
origin/release-
5
-0
commit
|
commitdiff
|
tree
2015-05-15
Szilard
Pall
Assert the s
i
z
e of non
-
bonded GPU work units
commit
|
commitdiff
|
tree
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