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Add trace functionality to 3x3 matrices
2019-07-11
Ke
v
in Boyd
A
d
d trace func
t
i
o
nality to 3x3 matri
c
es
commit
|
commitdiff
|
tree
2019-07-11
Kevin Boy
d
Clean up g
m
x
s
olva
t
e
commit
|
commitdiff
|
tree
2019-07-10
Kevin Bo
y
d
Add implicit c
o
nversi
o
n
of m
d
span-contai
n
i
n
g
types
.
.
.
commit
|
commitdiff
|
tree
2019-07-05
Kevi
n
B
o
yd
Change error message when attempting to
offload
t
o
.
.
.
commit
|
commitdiff
|
tree
2019-07-03
K
evin B
o
yd
Updates
t
o m
a
th/vec
.
h
commit
|
commitdiff
|
tree
2019-07-03
Kevin Boy
d
Mo
v
e more tools out of gmxa
n
a
commit
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commitdiff
|
tree
2019-07-02
Kevin Boyd
Add mdspan basic elementwise math
commit
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commitdiff
|
tree
2019-07-02
Kevin B
o
yd
Add function
f
or c
a
lculating 3
x
3 matrix determinant
commit
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commitdiff
|
tree
2019-07-02
Kevin Boyd
Remo
v
e refer
e
nces to ecutsGRO
U
P
commit
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commitdiff
|
tree
2019-06-30
K
e
vin Boyd
R
em
o
ve group
scheme checks
from runner
commit
|
commitdiff
|
tree
2019-06-27
K
evin Boyd
Use random
w
ater removal in gmx solvate
commit
|
commitdiff
|
tree
2019-02-09
K
evin Boyd
Use mo
r
e vector in s
e
lect
i
on ind
e
x
groups
s
truc
t
s
commit
|
commitdiff
|
tree
2019-01-21
Kevin Bo
y
d
C
o
nvert gmx_
u
pd
a
te_t to
C++
commit
|
commitdiff
|
tree
2019-01-18
Kevin Boyd
Ad
d
tests for gmx mi
n
dist
commit
|
commitdiff
|
tree
2019-01-18
Kevin Boyd
Move non-analysis tools from gmxana to gmx
p
reproc
e
s
s
commit
|
commitdiff
|
tree
2019-01-15
Kev
i
n Boyd
Fix
t
iny lea
k
in pleas
e
c
i
te
.
cp
p
commit
|
commitdiff
|
tree
2019-01-14
Kevi
n
Boyd
Partial conversion of gmx msd to std::vector
commit
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commitdiff
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tree
2019-01-13
K
e
vin
B
o
yd
Fix small
le
a
k
in
constraints
commit
|
commitdiff
|
tree
2019-01-13
Kevin Boyd
Add grompp c
h
ec
k
for us
a
ge of "define" field in md
p
commit
|
commitdiff
|
tree
2019-01-09
Kevin Boyd
Clean
u
p thread teardow
n
commit
|
commitdiff
|
tree
2019-01-09
K
e
vin Boyd
Clean
u
p PM
E
load
b
alan
c
ing struct
commit
|
commitdiff
|
tree
2019-01-07
Kevin Boy
d
Clean
up e
k
ind struc
t
commit
|
commitdiff
|
tree
2019-01-06
K
e
vin Bo
y
d
Convert
t
_vcm
t
o
C++, pl
u
g
g
ing
a
me
m
ory leak
commit
|
commitdiff
|
tree
2019-01-02
Kev
i
n
Boy
d
Free to
p
ology in non-DD simula
t
ions
commit
|
commitdiff
|
tree
2018-12-31
Kevin Boyd
Only report intra-sim
communication wi
t
h multiple ranks
commit
|
commitdiff
|
tree
2018-12-31
Kevin Bo
y
d
Free more memo
r
y in
c
onstraints cleanup
commit
|
commitdiff
|
tree
2018-12-28
Kevin Bo
y
d
Change t_ext
m
ass po
i
nters to std::vector
commit
|
commitdiff
|
tree
2018-12-28
K
ev
i
n Boy
d
Convert gmx_st
o
chd_
t
to C++
commit
|
commitdiff
|
tree
2018-12-27
Kevin Boyd
Use std
:
:
vector fo
r
trotter_seq
commit
|
commitdiff
|
tree
2018-12-27
Kevin B
o
yd
M
a
ke
a
ll thread-mpi threads relea
s
e cr structure
commit
|
commitdiff
|
tree
2018-12-27
Kevin Boy
d
Remo
v
e
unused function declarations in
u
pdate
.
h
commit
|
commitdiff
|
tree
2018-12-26
Kevin
Boyd
Fix s
m
all leaks i
n
do_md
cle
a
n
up
commit
|
commitdiff
|
tree
2018-12-21
Kevin
B
oyd
Fr
e
e global_stat
a
t end of do_md
commit
|
commitdiff
|
tree
2018-12-21
Kevin Boyd
Call wallcycle counter clean
u
p function
commit
|
commitdiff
|
tree
2018-12-21
Kevin Boy
d
Fi
x
leak in
l
egacy
m
d
r
unoptions
commit
|
commitdiff
|
tree
2018-12-21
Kev
i
n
B
oyd
Fix
small leak in forcerec
commit
|
commitdiff
|
tree
2018-12-17
Kevin
Boyd
Fix memory leaks in ns
c
leanup
commit
|
commitdiff
|
tree
2018-12-17
Kevin
B
oyd
Fix
memory l
e
ak at end
of do_md
commit
|
commitdiff
|
tree
2018-11-11
Kevin Boyd
Add
t
esting utility
f
or in-pl
a
ce modification of input
.
.
.
commit
|
commitdiff
|
tree
2018-10-29
Kev
i
n Boyd
A
d
d constructor for t_corr in gmx_msd
commit
|
commitdiff
|
tree
2018-09-27
Kevin Boyd
Reduce pre
p
roce
s
so
r
dependency
i
n res
o
urcedivision
.
cpp
commit
|
commitdiff
|
tree
2018-09-17
K
evin Bo
y
d
A
d
ded ba
s
ic t
e
sts
f
or gmx m
s
d
commit
|
commitdiff
|
tree
2018-09-03
Kevin Boyd
C
orrect info in Berendsen p-coupling
mdp
op
t
ion
commit
|
commitdiff
|
tree
2018-09-02
Kevi
n
Boyd
Fi
x
ed
bug reporting initial DLB
s
t
ate
commit
|
commitdiff
|
tree
2018-08-10
K
evin Boy
d
Added physical valid
a
tion
d
o
cument to the dev manual
.
commit
|
commitdiff
|
tree
2018-08-06
Ke
v
in Boyd
Fix gmx solvate topology upd
a
tin
g
commit
|
commitdiff
|
tree
2018-08-04
K
ev
i
n Boyd
Su
p
p
o
rt hwlo
c
2
.
x
.
x
commit
|
commitdiff
|
tree
2018-07-31
Kevin
Boyd
Report
u
p
to date
hwloc version in
f
ormation
commit
|
commitdiff
|
tree
2018-07-29
Kevin Boyd
F
ixed syntax er
r
or in make_gro
m
os_rtp
.
py
commit
|
commitdiff
|
tree
2018-06-14
Kevin
Boyd
Chan
g
e
d
documentat
i
on on common e
r
rors during
m
inimization
commit
|
commitdiff
|
tree
2018-06-06
K
e
vin Boyd
Added t
o
PME on GPU inf
o
r
mation
i
n mdru
n
performance
commit
|
commitdiff
|
tree
2018-06-01
Kevin
B
oyd
C
os
m
etic fixes to
mdp document
a
tion
commit
|
commitdiff
|
tree
2018-05-23
Kev
i
n Boyd
Remove
d
"XXX non-matching
a
tom names" Martini statement
.
commit
|
commitdiff
|
tree
2018-05-22
Kevin Boyd
Cosmet
i
c
documenta
t
ion
cha
n
ges
commit
|
commitdiff
|
tree
2018-05-22
Ke
v
in Boyd
Minor fix
e
s
to
mdrun perf
o
r
m
anc
e
docum
e
ntation
commit
|
commitdiff
|
tree