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Move more tools out of gmxana
2019-07-03
Kevi
n
B
o
y
d
Move more tools
out of gmxana
commit
|
commitdiff
|
tree
2019-07-02
Kevin Boyd
Add
m
dsp
a
n basic
elementwise math
commit
|
commitdiff
|
tree
2019-07-02
K
e
vin Boyd
Add f
u
nction f
o
r
calculatin
g
3
x3
m
atr
i
x
d
eterminant
commit
|
commitdiff
|
tree
2019-07-02
Kevin Boyd
Remove references to ecuts
G
ROUP
commit
|
commitdiff
|
tree
2019-06-30
Kevin Boyd
Remov
e
gro
u
p scheme checks from
r
unner
commit
|
commitdiff
|
tree
2019-06-27
Kevin Boyd
Use random water
remova
l
i
n
gmx solv
a
te
commit
|
commitdiff
|
tree
2019-02-09
Kevin
B
oyd
U
s
e more vector
in selection index
g
roups structs
commit
|
commitdiff
|
tree
2019-01-21
Kevin Boyd
Convert gmx_update_t t
o
C++
commit
|
commitdiff
|
tree
2019-01-18
Kevi
n
Boyd
Add tests for gmx mindist
commit
|
commitdiff
|
tree
2019-01-18
Kevi
n
Boyd
Move non-analysis
tools
f
rom gmxana t
o
gmxpreprocess
commit
|
commitdiff
|
tree
2019-01-15
Kevin Bo
y
d
Fix ti
n
y
leak in pleasecit
e
.
cp
p
commit
|
commitdiff
|
tree
2019-01-14
K
e
vin Boyd
Partial conversion of gmx msd to st
d
::vector
commit
|
commitdiff
|
tree
2019-01-13
K
e
vin Boyd
Fix smal
l
l
e
ak in cons
t
raints
commit
|
commitdiff
|
tree
2019-01-13
Kevin
B
o
y
d
Add grom
p
p check for
u
s
a
ge of "
d
efine" field in mdp
commit
|
commitdiff
|
tree
2019-01-09
Kevi
n
B
o
yd
Clean up th
r
ead teardown
commit
|
commitdiff
|
tree
2019-01-09
Kevin Boyd
Clean up PME load
balanc
i
n
g
s
t
ruct
commit
|
commitdiff
|
tree
2019-01-07
Kevin Boyd
Clean u
p
e
k
ind
struct
commit
|
commitdiff
|
tree
2019-01-06
Kevin
B
oyd
Conver
t
t
_
vcm
t
o
C
+
+
, plugging a mem
o
ry leak
commit
|
commitdiff
|
tree
2019-01-02
Kevi
n
B
o
yd
Free to
p
ology in non-DD si
m
ulations
commit
|
commitdiff
|
tree
2018-12-31
Kevin Boyd
Only repor
t
intra-sim
c
ommunica
t
ion with multiple ranks
commit
|
commitdiff
|
tree
2018-12-31
Kevin Boyd
Free more memory in constraints c
l
e
a
nup
commit
|
commitdiff
|
tree
2018-12-28
Kevin
Boyd
C
hange t
_
extmass pointe
r
s to
s
t
d
::vecto
r
commit
|
commitdiff
|
tree
2018-12-28
Kevin Boyd
Convert gmx_
s
tochd_t
t
o
C
+
+
commit
|
commitdiff
|
tree
2018-12-27
Kevin Boyd
Use s
t
d::
v
ector for trotter_
s
e
q
commit
|
commitdiff
|
tree
2018-12-27
Kevin Boyd
Ma
k
e all thre
a
d-mpi threads re
l
ease
cr structure
commit
|
commitdiff
|
tree
2018-12-27
Kevi
n
Boy
d
Remove unused function declarations in upd
a
te
.
h
commit
|
commitdiff
|
tree
2018-12-26
Kevin
B
oyd
Fix sm
a
ll l
e
aks in do_md cl
e
a
n
up
commit
|
commitdiff
|
tree
2018-12-21
Kevin Boyd
Free global_s
t
at at e
n
d
of do_md
commit
|
commitdiff
|
tree
2018-12-21
Kevin Boyd
Call wallcycl
e
co
u
nter c
l
eanup function
commit
|
commitdiff
|
tree
2018-12-21
K
evin
Boyd
Fix leak in legacymdrunop
t
ions
commit
|
commitdiff
|
tree
2018-12-21
Kevin Boyd
Fix sma
l
l
le
a
k
i
n
forcere
c
commit
|
commitdiff
|
tree
2018-12-17
K
e
v
i
n
B
oyd
F
i
x
me
m
ory
leaks in ns cle
a
nup
commit
|
commitdiff
|
tree
2018-12-17
Kevin Boyd
Fix mem
o
ry leak at end of do_md
commit
|
commitdiff
|
tree
2018-11-11
Kevin Boyd
Add
t
esting utility fo
r
in
-
place modifica
t
i
o
n o
f
input
.
.
.
commit
|
commitdiff
|
tree
2018-10-29
Kevin Boyd
Add constructor fo
r
t_corr in gmx_msd
commit
|
commitdiff
|
tree
2018-09-27
K
e
vin Boyd
R
e
duce
preprocessor depend
e
ncy i
n
resourcedivision
.
cpp
commit
|
commitdiff
|
tree
2018-09-17
Kevin Boyd
Added bas
i
c
t
e
sts for gmx ms
d
commit
|
commitdiff
|
tree
2018-09-03
Kevin Boyd
Corre
c
t inf
o
in Berendsen p-couplin
g
mdp
option
commit
|
commitdiff
|
tree
2018-09-02
Kevin
B
oyd
F
ixed bug re
p
o
rting
i
nitial
DLB
stat
e
commit
|
commitdiff
|
tree
2018-08-10
Kevin Boyd
A
d
ded phys
i
cal validation document to
t
he dev manua
l
.
commit
|
commitdiff
|
tree
2018-08-06
Kevin Boyd
Fix gmx so
l
vate topology up
d
ating
commit
|
commitdiff
|
tree
2018-08-04
Kevin Boyd
Supp
o
rt hw
l
oc 2
.
x
.
x
commit
|
commitdiff
|
tree
2018-07-31
K
evin Boyd
R
eport up to
d
a
te hwloc
v
ers
i
on information
commit
|
commitdiff
|
tree
2018-07-29
K
e
vin Boyd
Fixed syntax error in make_gromos_rt
p
.
py
commit
|
commitdiff
|
tree
2018-06-14
Kevi
n
Bo
y
d
C
hang
e
d documentation
o
n co
m
m
o
n
e
rror
s
during minimization
commit
|
commitdiff
|
tree
2018-06-06
Kevin Boyd
Adde
d
to PME
o
n
G
P
U
information in m
d
run
p
e
rf
o
rman
c
e
commit
|
commitdiff
|
tree
2018-06-01
Kevin B
o
yd
Cosmetic fix
e
s to mdp documenta
t
ion
commit
|
commitdiff
|
tree
2018-05-23
K
e
vin Boyd
Remo
v
ed "
X
X
X non
-
ma
t
ching a
t
o
m
n
a
m
e
s
" Martini stat
e
ment
.
commit
|
commitdiff
|
tree
2018-05-22
K
ev
i
n Boyd
Cosmetic documentat
i
o
n
cha
n
ge
s
commit
|
commitdiff
|
tree
2018-05-22
Kevin
Bo
y
d
Minor fixes to mdrun p
e
r
formance documenta
t
ion
commit
|
commitdiff
|
tree