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Move non-analysis tools from gmxana to gmxpreprocess
2019-01-18
Kev
i
n B
o
yd
Move
non-analysis tools from gmxana to g
m
xp
r
eprocess
commit
|
commitdiff
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tree
2019-01-15
Kevin
Boy
d
Fi
x
tiny leak in pleas
e
cite
.
cpp
commit
|
commitdiff
|
tree
2019-01-14
K
ev
i
n Boyd
Pa
r
tia
l
con
v
e
rsion of
g
mx
m
sd to std::vector
commit
|
commitdiff
|
tree
2019-01-13
Kevin Bo
y
d
Fi
x
small leak in constraints
commit
|
commitdiff
|
tree
2019-01-13
Kevin
B
oy
d
Add grompp
check for usage
o
f
"
d
e
fine" fie
l
d
i
n mdp
commit
|
commitdiff
|
tree
2019-01-09
K
e
vin Boyd
C
lean up thread tea
r
down
commit
|
commitdiff
|
tree
2019-01-09
Kevin Boyd
Clean up PME load balanci
n
g struct
commit
|
commitdiff
|
tree
2019-01-07
Kevin Boy
d
C
l
ean up ekind
struc
t
commit
|
commitdiff
|
tree
2019-01-06
Kevin Boyd
Convert t_v
c
m to C++, plug
g
ing a memory leak
commit
|
commitdiff
|
tree
2019-01-02
Ke
v
in Bo
y
d
Fre
e
topology in non-DD simulation
s
commit
|
commitdiff
|
tree
2018-12-31
Kevin Boy
d
Onl
y
report intra-s
i
m
communication
w
ith mu
l
tip
l
e ranks
commit
|
commitdiff
|
tree
2018-12-31
Kevin Boyd
F
ree
more
memory in cons
t
raints cleanup
commit
|
commitdiff
|
tree
2018-12-28
Kevin
Boyd
C
h
ange t_extmass poin
t
ers to s
t
d
:
:vector
commit
|
commitdiff
|
tree
2018-12-28
Kevin
Boyd
Convert gmx_stochd_t to C++
commit
|
commitdiff
|
tree
2018-12-27
Ke
v
in
B
oyd
U
se std::v
e
ctor for trotter_seq
commit
|
commitdiff
|
tree
2018-12-27
Kevin Boyd
Make all thread-mpi thr
e
ads rel
e
ase cr structure
commit
|
commitdiff
|
tree
2018-12-27
K
ev
i
n Boyd
R
emove unused fu
n
c
t
ion declarati
o
ns in update
.
h
commit
|
commitdiff
|
tree
2018-12-26
K
e
vin Boyd
Fix smal
l
lea
k
s
i
n
do_md cleanup
commit
|
commitdiff
|
tree
2018-12-21
Kevin B
o
yd
Free global_st
a
t at end of do_md
commit
|
commitdiff
|
tree
2018-12-21
Kevin B
o
y
d
Call
w
allcycle
c
o
unter cl
e
anu
p
function
commit
|
commitdiff
|
tree
2018-12-21
K
evin Boy
d
F
ix
leak in leg
a
cymdrunoptions
commit
|
commitdiff
|
tree
2018-12-21
Kevin Boyd
Fix small leak in
f
orcerec
commit
|
commitdiff
|
tree
2018-12-17
Kevin
Boyd
Fix memory
leaks i
n
ns cleanup
commit
|
commitdiff
|
tree
2018-12-17
Kevin Bo
y
d
F
ix memory lea
k
at
e
nd
of do_md
commit
|
commitdiff
|
tree
2018-11-11
Kevin Bo
y
d
A
dd test
i
ng ut
i
lity for in
-
place m
o
di
f
icat
i
on of in
p
ut
.
.
.
commit
|
commitdiff
|
tree
2018-10-29
Kevin Boyd
Add
c
onstructor for t_corr in gmx_msd
commit
|
commitdiff
|
tree
2018-09-27
Kevin B
o
yd
Reduce
p
reproc
e
sso
r
d
e
p
ende
n
cy in resourcedivision
.
cpp
commit
|
commitdiff
|
tree
2018-09-17
K
ev
i
n Boyd
Added basic tests f
o
r gmx m
s
d
commit
|
commitdiff
|
tree
2018-09-03
Kevin
Boyd
Corre
c
t info in Beren
d
sen p
-
coupling
m
d
p
option
commit
|
commitdiff
|
tree
2018-09-02
Ke
v
in Boyd
Fixed
b
u
g
report
i
ng init
i
al DLB state
commit
|
commitdiff
|
tree
2018-08-10
Kevin Boyd
Ad
d
ed physical
validation do
c
um
e
nt to the
d
e
v
m
anual
.
commit
|
commitdiff
|
tree
2018-08-06
Kevin
B
oyd
Fix gmx sol
v
ate
topolo
g
y upda
t
ing
commit
|
commitdiff
|
tree
2018-08-04
Kev
i
n Boyd
Support hw
l
o
c
2
.
x
.
x
commit
|
commitdiff
|
tree
2018-07-31
Kevin
Boyd
Repor
t
up
to date h
w
lo
c
version information
commit
|
commitdiff
|
tree
2018-07-29
Kev
i
n
Boyd
Fixed syntax error
in
make_gromos_
r
tp
.
py
commit
|
commitdiff
|
tree
2018-06-14
K
e
v
in Boyd
Changed documentation on common errors during minimi
z
ation
commit
|
commitdiff
|
tree
2018-06-06
Kevin Boyd
Added to PME on GPU i
n
formation in m
d
ru
n
performanc
e
commit
|
commitdiff
|
tree
2018-06-01
Kevin Boyd
Cosme
t
i
c
fixes
t
o mdp docum
e
ntation
commit
|
commitdiff
|
tree
2018-05-23
K
evin Boy
d
Removed
"
XXX n
o
n-
m
atching a
t
o
m names" M
a
rtini s
t
atement
.
commit
|
commitdiff
|
tree
2018-05-22
Kevin Boyd
Co
s
metic documentation changes
commit
|
commitdiff
|
tree
2018-05-22
K
evi
n
Boyd
Minor fixes
to mdrun per
f
orman
c
e docume
n
tati
o
n
commit
|
commitdiff
|
tree