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Add grompp check for usage of "define" field in mdp
2019-01-13
K
e
vin Boy
d
Add grompp c
h
eck fo
r
u
s
a
ge of
"
def
i
n
e
" field in mdp
commit
|
commitdiff
|
tree
2019-01-09
Kevi
n
Boyd
C
l
e
an up thr
e
ad teardown
commit
|
commitdiff
|
tree
2019-01-09
Kevin Boyd
Clean up PM
E
load
ba
l
ancing
st
r
uct
commit
|
commitdiff
|
tree
2019-01-07
Kevin Bo
y
d
C
l
ean u
p
ekind
struc
t
commit
|
commitdiff
|
tree
2019-01-06
Kevin
Boyd
Co
n
vert t_vcm to C++,
p
lug
g
ing a memory
leak
commit
|
commitdiff
|
tree
2019-01-02
Kev
i
n Boyd
Free topology i
n
non-
D
D
simul
a
ti
o
ns
commit
|
commitdiff
|
tree
2018-12-31
K
e
vi
n
Boyd
Only report i
n
t
r
a-sim co
m
munication with multiple ranks
commit
|
commitdiff
|
tree
2018-12-31
K
e
vin Boyd
Free more m
e
mory in cons
t
r
a
i
n
ts cleanup
commit
|
commitdiff
|
tree
2018-12-28
Kevin Boyd
C
h
a
ng
e
t_extmass poi
n
ters
t
o std::vector
commit
|
commitdiff
|
tree
2018-12-28
Kevin Boyd
Co
n
vert gmx
_
stoc
h
d_
t
to C++
commit
|
commitdiff
|
tree
2018-12-27
Kevi
n
B
o
y
d
Use std::vec
t
or for trotter_seq
commit
|
commitdiff
|
tree
2018-12-27
K
evin Boyd
Make
a
l
l thread-
m
pi threads release
c
r
structure
commit
|
commitdiff
|
tree
2018-12-27
Ke
v
in B
o
yd
Remove unused funct
i
on declarations i
n
u
pdate
.
h
commit
|
commitdiff
|
tree
2018-12-26
Kevin Boyd
Fix
s
mall leaks in
do_
m
d cleanup
commit
|
commitdiff
|
tree
2018-12-21
Ke
v
i
n
Boyd
Free glo
b
al_stat at e
n
d o
f
do_md
commit
|
commitdiff
|
tree
2018-12-21
K
e
vi
n
Boyd
Call wallcycle counter cle
a
n
up f
u
nction
commit
|
commitdiff
|
tree
2018-12-21
Kevin Bo
y
d
F
i
x leak in legac
y
mdrunoption
s
commit
|
commitdiff
|
tree
2018-12-21
Kevin Boyd
Fix small le
a
k in forcerec
commit
|
commitdiff
|
tree
2018-12-17
Kevin B
o
yd
Fix mem
o
ry l
e
aks
in ns 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 testi
n
g utility for in-place mo
d
i
f
icat
i
on of input
.
.
.
commit
|
commitdiff
|
tree
2018-10-29
K
e
vin Boy
d
Ad
d
constru
c
t
or for
t
_co
r
r
i
n gmx_msd
commit
|
commitdiff
|
tree
2018-09-27
Kevin
Boyd
Reduce preprocessor
dependency in resour
c
e
d
ivision
.
cpp
commit
|
commitdiff
|
tree
2018-09-17
K
evin Boyd
Adde
d
basic test
s
f
o
r
g
mx msd
commit
|
commitdiff
|
tree
2018-09-03
Kev
i
n Boyd
Co
r
r
ect in
f
o in
Berendsen p-co
u
pling mdp o
p
tion
commit
|
commitdiff
|
tree
2018-09-02
Kevin Boyd
Fixed bug reportin
g
initial DLB state
commit
|
commitdiff
|
tree
2018-08-10
K
e
vin Boyd
Added physic
a
l validat
i
on d
o
cument
t
o
t
he dev
manual
.
commit
|
commitdiff
|
tree
2018-08-06
Kevin Boy
d
Fix gmx
solvat
e
topo
l
ogy
updating
commit
|
commitdiff
|
tree
2018-08-04
Kevin
Boy
d
Support hw
l
oc
2
.
x
.
x
commit
|
commitdiff
|
tree
2018-07-31
Kevin Boyd
Report up to date h
w
l
o
c ve
r
si
o
n information
commit
|
commitdiff
|
tree
2018-07-29
Kevin Boyd
Fixed syntax error in make_g
r
o
mos_rtp
.
py
commit
|
commitdiff
|
tree
2018-06-14
Kevin Boy
d
C
hange
d
documentation
on common
e
rrors
during minimization
commit
|
commitdiff
|
tree
2018-06-06
Kevin
B
o
y
d
Added to PME on GPU info
r
mation in mdrun performan
c
e
commit
|
commitdiff
|
tree
2018-06-01
Kevi
n
Boyd
Co
s
meti
c
fixe
s
t
o
md
p
d
o
cumentation
commit
|
commitdiff
|
tree
2018-05-23
Kevin Boyd
R
emoved "XXX non-match
i
n
g atom na
m
e
s
"
M
artini s
t
ate
m
ent
.
commit
|
commitdiff
|
tree
2018-05-22
Kevin Boyd
Cosmetic d
o
cumentati
o
n changes
commit
|
commitdiff
|
tree
2018-05-22
Kevin
B
oyd
Min
o
r fix
e
s to mdrun p
e
rform
a
nce documentatio
n
commit
|
commitdiff
|
tree