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Partial conversion of gmx msd to std::vector
2019-01-14
Kevin Bo
y
d
P
a
r
t
ial conversion of gmx msd to std::vector
commit
|
commitdiff
|
tree
2019-01-13
Kevin
Boyd
Fix sma
l
l leak in constraints
commit
|
commitdiff
|
tree
2019-01-13
Kevin Boy
d
A
dd grompp chec
k
for usage of "define" field in mdp
commit
|
commitdiff
|
tree
2019-01-09
Kevin Boyd
Cle
a
n up thread teardow
n
commit
|
commitdiff
|
tree
2019-01-09
K
evi
n
Boyd
Clea
n
u
p PME
l
oad balancing struct
commit
|
commitdiff
|
tree
2019-01-07
Kevin
Boyd
Clea
n
up ekind struct
commit
|
commitdiff
|
tree
2019-01-06
Kevin Boyd
C
o
nvert t_vcm to C++, plugging a memory leak
commit
|
commitdiff
|
tree
2019-01-02
Kevin
Boyd
Free topology i
n
non-DD simulations
commit
|
commitdiff
|
tree
2018-12-31
Kevin Boyd
Only
r
eport i
n
tra-sim communi
c
ation with mu
l
tiple ranks
commit
|
commitdiff
|
tree
2018-12-31
Kevin Boyd
Free
more memory in c
o
nstr
a
ints
c
lea
n
up
commit
|
commitdiff
|
tree
2018-12-28
Ke
v
in Boyd
Change t_extmass pointers to std::vector
commit
|
commitdiff
|
tree
2018-12-28
K
evin Boyd
Conv
e
rt g
m
x_stochd_t to C++
commit
|
commitdiff
|
tree
2018-12-27
Kevin Boyd
U
s
e std::v
e
c
t
or for trotter_seq
commit
|
commitdiff
|
tree
2018-12-27
Kevin Boyd
Make all thread-mpi th
r
eads release cr struc
t
u
r
e
commit
|
commitdiff
|
tree
2018-12-27
Kevin Boyd
Remove unu
s
e
d fun
c
tion declarations in upd
a
te
.
h
commit
|
commitdiff
|
tree
2018-12-26
Kevin
Boy
d
Fix
small leaks
i
n
do_md c
l
ea
n
up
commit
|
commitdiff
|
tree
2018-12-21
Kevin Boyd
Free global_stat at end
of
do_md
commit
|
commitdiff
|
tree
2018-12-21
Kevin B
o
yd
Call wallcycle counte
r
clea
n
up
function
commit
|
commitdiff
|
tree
2018-12-21
K
evin Boyd
Fix leak i
n
legacymdrunoptions
commit
|
commitdiff
|
tree
2018-12-21
Kev
i
n
Boyd
F
i
x
s
m
all lea
k
in forcerec
commit
|
commitdiff
|
tree
2018-12-17
Ke
v
in Boyd
Fix
me
m
ory leaks
i
n
ns cl
e
anup
commit
|
commitdiff
|
tree
2018-12-17
Kevin Boyd
Fi
x
memory leak at
e
n
d of do
_
m
d
commit
|
commitdiff
|
tree
2018-11-11
Kevin Boyd
Add
testing utility
fo
r
in-place
modi
f
ication
of input
.
.
.
commit
|
commitdiff
|
tree
2018-10-29
K
e
vin
B
oyd
A
dd constructor for t_corr in gm
x
_msd
commit
|
commitdiff
|
tree
2018-09-27
Kevin B
o
yd
Reduce prepro
c
essor
d
ependen
c
y in
resourcedivi
s
ion
.
c
pp
commit
|
commitdiff
|
tree
2018-09-17
K
evi
n
Boyd
Added basic
t
ests
f
o
r
gmx msd
commit
|
commitdiff
|
tree
2018-09-03
Ke
v
in
Boyd
Correct info in Ber
e
ndsen p-coupling mdp opt
i
on
commit
|
commitdiff
|
tree
2018-09-02
Kevin Boyd
Fixed bug rep
o
r
t
i
n
g initial DLB sta
t
e
commit
|
commitdiff
|
tree
2018-08-10
Ke
v
in Boyd
Added
physical val
i
datio
n
document to t
h
e dev manua
l
.
commit
|
commitdiff
|
tree
2018-08-06
Kevin Boy
d
F
ix
g
mx solvate topolog
y
u
pdating
commit
|
commitdiff
|
tree
2018-08-04
Kev
i
n Boyd
S
upport hwloc 2
.
x
.
x
commit
|
commitdiff
|
tree
2018-07-31
Kevin B
o
yd
Re
p
ort up to d
a
t
e h
w
loc
version information
commit
|
commitdiff
|
tree
2018-07-29
Kevin Boyd
Fixed synta
x
error in mak
e
_g
r
omos_
r
tp
.
py
commit
|
commitdiff
|
tree
2018-06-14
Ke
v
in Boyd
Chang
e
d
d
oc
u
ment
a
t
ion on
c
ommon
errors
du
r
ing minimizati
o
n
commit
|
commitdiff
|
tree
2018-06-06
K
evin B
o
y
d
A
dded t
o
PME
on
GPU
information in mdrun performance
commit
|
commitdiff
|
tree
2018-06-01
K
e
vin
B
o
yd
C
o
smetic fixes
t
o
md
p
do
c
umentation
commit
|
commitdiff
|
tree
2018-05-23
Kevin Boyd
Removed "XXX non-matching atom names" Martini s
t
atement
.
commit
|
commitdiff
|
tree
2018-05-22
K
ev
i
n
B
oyd
Cosmetic
documen
t
ation ch
a
ng
e
s
commit
|
commitdiff
|
tree
2018-05-22
Kevi
n
Boyd
Mi
n
o
r fixes to md
r
un performance documentati
o
n
commit
|
commitdiff
|
tree