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Move non-analysis tools from gmxana to gmxpreprocess
2019-01-18
Kevin
Boyd
Mo
v
e non-a
n
alysis
tools
f
rom gmxana to gmxpreproces
s
commit
|
commitdiff
|
tree
2019-01-15
Kevin Boyd
Fi
x
t
i
ny l
e
a
k
in pl
e
asecite
.
cp
p
commit
|
commitdiff
|
tree
2019-01-14
Kevin Bo
y
d
Partial conv
e
rsion of gmx
msd to std::vector
commit
|
commitdiff
|
tree
2019-01-13
Kevin
B
o
y
d
Fix small leak in constraint
s
commit
|
commitdiff
|
tree
2019-01-13
Kevin Boyd
A
dd grom
p
p check for usage o
f
"define" field in mdp
commit
|
commitdiff
|
tree
2019-01-09
Kevin Boyd
Clean up thread teardown
commit
|
commitdiff
|
tree
2019-01-09
Kevin Boyd
Clean up PME load balanc
i
ng str
u
ct
commit
|
commitdiff
|
tree
2019-01-07
Kevin Boyd
C
l
ean up e
k
i
n
d struct
commit
|
commitdiff
|
tree
2019-01-06
Ke
v
i
n Boyd
Convert t
_
vc
m
to
C++, pluggin
g
a m
e
mory l
e
ak
commit
|
commitdiff
|
tree
2019-01-02
Ke
v
in Boy
d
Free top
o
logy in non-DD simu
l
ations
commit
|
commitdiff
|
tree
2018-12-31
K
evin B
o
yd
O
n
l
y report intra
-
sim communicat
i
on wit
h
multiple ranks
commit
|
commitdiff
|
tree
2018-12-31
Kevin Boyd
Free more memor
y
i
n
con
s
t
r
aints cleanup
commit
|
commitdiff
|
tree
2018-12-28
Kevin B
o
yd
Change t_extmass pointer
s
t
o
std::vector
commit
|
commitdiff
|
tree
2018-12-28
K
evin Boyd
C
o
nvert gmx_stochd_t to C++
commit
|
commitdiff
|
tree
2018-12-27
Kevin Boyd
Use std::vect
o
r for trotter
_
seq
commit
|
commitdiff
|
tree
2018-12-27
Kev
i
n Boy
d
Make all
thr
e
ad-mpi t
h
reads r
e
lease cr structu
r
e
commit
|
commitdiff
|
tree
2018-12-27
Kevin Boyd
Remove
u
nused
f
u
nction
d
e
c
larations in update
.
h
commit
|
commitdiff
|
tree
2018-12-26
Kevin
Boyd
F
ix sma
l
l leaks
in
d
o_md cleanup
commit
|
commitdiff
|
tree
2018-12-21
Kevin Boyd
Free
global_stat at end
of do_md
commit
|
commitdiff
|
tree
2018-12-21
Kevin Boyd
Call
w
allcyc
l
e
counter cleanup function
commit
|
commitdiff
|
tree
2018-12-21
Kevin Boyd
Fix
leak
in
l
egacymdrunoptions
commit
|
commitdiff
|
tree
2018-12-21
Kevin
B
oyd
Fix sm
a
ll leak in forcerec
commit
|
commitdiff
|
tree
2018-12-17
Kevin
B
oyd
Fix memory leaks in
n
s
cleanup
commit
|
commitdiff
|
tree
2018-12-17
Kevi
n
Boyd
Fix mem
o
ry leak at
end
of do_md
commit
|
commitdiff
|
tree
2018-11-11
Ke
v
in Boyd
Add testing utility for in
-
pl
a
ce modification of inp
u
t
.
.
.
commit
|
commitdiff
|
tree
2018-10-29
Kevin Boyd
Add c
o
nstructor
f
or t_corr i
n
gmx_ms
d
commit
|
commitdiff
|
tree
2018-09-27
Kevin Boyd
Reduc
e
prepro
c
essor dependency i
n
re
s
our
c
edivis
i
on
.
cpp
commit
|
commitdiff
|
tree
2018-09-17
K
evin Boyd
A
d
ded b
a
si
c
tes
t
s for gmx msd
commit
|
commitdiff
|
tree
2018-09-03
Kevi
n
Boyd
Correct info in Berendsen p-coupling mdp option
commit
|
commitdiff
|
tree
2018-09-02
K
e
v
in
B
oyd
Fixe
d
bug
reporti
n
g
i
nitial
D
L
B st
a
te
commit
|
commitdiff
|
tree
2018-08-10
Kevi
n
Boyd
Added phys
i
cal validation docu
m
e
n
t
to the dev
manual
.
commit
|
commitdiff
|
tree
2018-08-06
Kevin Boyd
Fix g
m
x sol
v
at
e
topology updating
commit
|
commitdiff
|
tree
2018-08-04
Kev
i
n Boyd
Suppor
t
hwloc 2
.
x
.
x
commit
|
commitdiff
|
tree
2018-07-31
Kevin Boyd
Report up to date hwloc version infor
m
ation
commit
|
commitdiff
|
tree
2018-07-29
K
e
vin Boyd
Fixe
d
syntax error in mak
e
_gromos_rtp
.
py
commit
|
commitdiff
|
tree
2018-06-14
Kevin Boyd
Chan
g
ed doc
u
men
t
ation on
c
o
mmon errors during minimization
commit
|
commitdiff
|
tree
2018-06-06
Kevin Boyd
Added to PME on
GPU in
f
orma
t
i
o
n
in m
d
ru
n
per
f
o
rmance
commit
|
commitdiff
|
tree
2018-06-01
Kevin Boyd
Cos
m
etic f
i
xes to mdp documentation
commit
|
commitdiff
|
tree
2018-05-23
K
e
vin B
o
yd
Remo
v
e
d
"XXX n
o
n
-
mat
c
hing a
t
o
m name
s
" M
a
rtini statement
.
commit
|
commitdiff
|
tree
2018-05-22
Kevin Boyd
Co
s
metic
d
o
cumentat
i
on cha
n
ges
commit
|
commitdiff
|
tree
2018-05-22
Kevin Bo
y
d
M
i
n
o
r
fixes to
m
drun performance documen
t
a
tion
commit
|
commitdiff
|
tree