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Add grompp check for usage of "define" field in mdp
2019-01-13
Kevin Boyd
Add grompp
check for
u
s
a
ge
of "define
"
field in m
d
p
commit
|
commitdiff
|
tree
2019-01-09
K
e
v
in Boyd
Clean up thr
e
ad t
e
ardown
commit
|
commitdiff
|
tree
2019-01-09
Kevin Boy
d
Cle
a
n up PME load balan
c
ing st
r
uct
commit
|
commitdiff
|
tree
2019-01-07
Kevin Boyd
C
l
ean up ek
i
n
d
st
r
uct
commit
|
commitdiff
|
tree
2019-01-06
Kevin Boyd
Convert t_vcm to C
+
+, plugging a mem
o
ry leak
commit
|
commitdiff
|
tree
2019-01-02
Kevin Boyd
Free top
o
logy in
non-DD simulation
s
commit
|
commitdiff
|
tree
2018-12-31
Kevin
B
oyd
Only report intra-sim communica
t
ion with m
u
ltiple
r
an
k
s
commit
|
commitdiff
|
tree
2018-12-31
Kevin Bo
y
d
Free more memory in constra
i
nts cleanup
commit
|
commitdiff
|
tree
2018-12-28
Kevi
n
Boyd
Chang
e
t_
e
x
tmass
pointer
s
to std::vector
commit
|
commitdiff
|
tree
2018-12-28
Kevi
n
Boyd
Conv
e
rt gmx_stoch
d
_
t
to C
+
+
commit
|
commitdiff
|
tree
2018-12-27
Kevin
B
oyd
Use std:
:
v
e
ctor for t
r
otter
_
seq
commit
|
commitdiff
|
tree
2018-12-27
K
e
vin B
o
y
d
Make a
l
l th
r
ead-mpi thr
e
a
d
s releas
e
cr
structure
commit
|
commitdiff
|
tree
2018-12-27
Kevi
n
Boyd
Remove unu
s
ed functi
o
n d
e
cla
r
a
t
i
on
s
i
n update
.
h
commit
|
commitdiff
|
tree
2018-12-26
Kevin
B
oyd
Fix small leaks in do_md cleanu
p
commit
|
commitdiff
|
tree
2018-12-21
Kevin Boyd
Free gl
o
bal_sta
t
at end of do_md
commit
|
commitdiff
|
tree
2018-12-21
Kevin
B
oyd
Cal
l
wa
l
lcy
c
le counter
cleanup function
commit
|
commitdiff
|
tree
2018-12-21
Kevin Boyd
F
i
x
l
eak in le
g
acymdruno
p
tions
commit
|
commitdiff
|
tree
2018-12-21
Kevin
B
oyd
F
i
x
sm
a
ll leak in forcere
c
commit
|
commitdiff
|
tree
2018-12-17
K
e
vin Boyd
Fix memory l
e
aks
i
n
n
s cleanup
commit
|
commitdiff
|
tree
2018-12-17
Kevin
Boyd
Fix memory leak at end of do_md
commit
|
commitdiff
|
tree
2018-11-11
Kevin
Boyd
Add testing u
t
ility fo
r
in-place modificatio
n
of input
.
.
.
commit
|
commitdiff
|
tree
2018-10-29
Ke
v
in Boyd
Add constructor
f
o
r
t_corr
i
n gmx_msd
commit
|
commitdiff
|
tree
2018-09-27
Kevin Boyd
Reduce preprocessor
d
e
pe
n
dency
i
n
reso
u
rce
d
ivision
.
cpp
commit
|
commitdiff
|
tree
2018-09-17
Ke
v
i
n
Bo
y
d
Added basic
tes
t
s
for gmx msd
commit
|
commitdiff
|
tree
2018-09-03
Kevi
n
Boyd
Corr
e
ct info in Berendsen p-
c
o
u
p
li
n
g mdp option
commit
|
commitdiff
|
tree
2018-09-02
Kevin Bo
y
d
Fixed bug reporting initial DLB
state
commit
|
commitdiff
|
tree
2018-08-10
Kevin Boy
d
A
dded
physical valida
t
ion document
t
o the dev manual
.
commit
|
commitdiff
|
tree
2018-08-06
Kev
i
n
Boyd
Fix gm
x
solvate topology u
p
dating
commit
|
commitdiff
|
tree
2018-08-04
Kevi
n
Boyd
S
u
ppo
r
t hwloc 2
.
x
.
x
commit
|
commitdiff
|
tree
2018-07-31
Kev
i
n Boyd
Report up to date
h
wloc version inf
o
rm
a
tion
commit
|
commitdiff
|
tree
2018-07-29
Kev
i
n Boyd
Fixed synt
a
x error
i
n make_gromos_rtp
.
py
commit
|
commitdiff
|
tree
2018-06-14
Kev
i
n Boyd
Ch
a
nged documentation on
comm
o
n
e
rrors during
minimizat
i
on
commit
|
commitdiff
|
tree
2018-06-06
Kevin Boyd
A
dded to PME o
n
GP
U
inform
a
tion in md
r
un performanc
e
commit
|
commitdiff
|
tree
2018-06-01
Kevin Boyd
Co
s
m
etic fixes to mdp documentatio
n
commit
|
commitdiff
|
tree
2018-05-23
Kevin
B
oyd
Re
m
oved "XXX non-matchin
g
a
tom names" Martini statement
.
commit
|
commitdiff
|
tree
2018-05-22
Kevin Boyd
C
o
s
metic docume
n
tation changes
commit
|
commitdiff
|
tree
2018-05-22
Kevin Boyd
M
i
n
or fixes
t
o
mdrun performanc
e
d
o
cumentation
commit
|
commitdiff
|
tree