repo.or.cz
/
gromacs.git
/
search
commit
grep
author
committer
pickaxe
?
search:
re
summary
|
log
|
graphiclog1
|
graphiclog2
|
commit
|
commitdiff
|
tree
|
refs
|
edit
|
fork
first
·
prev
·
next
Avoid overflow in RNG
2020-07-06
Kevin Boyd
A
v
oi
d
overfl
o
w
in RNG
commit
|
commitdiff
|
tree
2020-06-23
Ke
v
in
B
oyd
[WIP] Run regression tests un
d
er A
S
AN
commit
|
commitdiff
|
tree
2020-06-08
Kevin
B
o
y
d
Replace
nbnxn_buffe
r
_flags_
t
with vector
commit
|
commitdiff
|
tree
2020-05-24
Kevin Boyd
Clean up grompp
m
e
mory
le
a
ks in rot
a
t
ion and pull st
r
uctur
e
s
.
commit
|
commitdiff
|
tree
2020-04-08
Kevin Boyd
Fix line overrun in
log file
commit
|
commitdiff
|
tree
2019-09-19
Kevin Boyd
Remove
n
ote abou
t
c
u
toff-sc
h
eme fr
o
m mdrun docs
commit
|
commitdiff
|
tree
2019-09-16
Ke
v
i
n
B
oyd
R
e
m
ov
e
g
roup s
c
heme from dep
r
e
c
ate
d
release notes
commit
|
commitdiff
|
tree
2019-07-25
K
evin Boyd
A
dd
t
ranspo
s
e
o
peration to Matrix
3
x3
commit
|
commitdiff
|
tree
2019-07-23
Kevin Bo
y
d
M
o
derni
z
e s
y
ntax o
f
enable_if and traits to us
e
_t
.
.
.
commit
|
commitdiff
|
tree
2019-07-11
Kevin
B
oyd
Use const views in matri
x
d
e
terminant
c
alc
u
lation
commit
|
commitdiff
|
tree
2019-07-11
Kev
i
n
B
oyd
Add t
r
a
ce fu
n
ctio
n
ality
to 3x3
m
atri
c
e
s
commit
|
commitdiff
|
tree
2019-07-11
K
e
vin Boyd
Clean up gm
x
s
o
lvate
commit
|
commitdiff
|
tree
2019-07-10
Kevin Boyd
Add impl
i
c
it conversion of m
d
span-containing
t
y
pe
s
.
.
.
commit
|
commitdiff
|
tree
2019-07-05
Kevin Bo
y
d
Ch
a
nge e
r
r
o
r m
e
ssage wh
e
n attempting
t
o offload to
.
.
.
commit
|
commitdiff
|
tree
2019-07-03
Ke
v
in Boy
d
Updates t
o
math/v
e
c
.
h
commit
|
commitdiff
|
tree
2019-07-03
Kev
i
n Boy
d
Move m
o
re tools o
u
t
o
f gmxa
n
a
commit
|
commitdiff
|
tree
2019-07-02
Kevin Boyd
Add mdspan basic eleme
n
t
w
i
s
e
math
commit
|
commitdiff
|
tree
2019-07-02
Kevin Boyd
Add fu
n
ct
i
on fo
r
c
alculating 3x3 matrix deter
m
ina
n
t
commit
|
commitdiff
|
tree
2019-07-02
Kevin
B
oyd
Rem
o
ve references to
ecutsGROUP
commit
|
commitdiff
|
tree
2019-06-30
Ke
v
i
n
B
o
yd
Re
m
ove group scheme checks from ru
n
n
e
r
commit
|
commitdiff
|
tree
2019-06-27
Kevin Bo
y
d
Use rando
m
water
remo
v
a
l
in gmx solvate
commit
|
commitdiff
|
tree
2019-02-09
Kevin
Boyd
Use more vector in selec
t
ion
i
n
d
ex g
r
ou
p
s
structs
commit
|
commitdiff
|
tree
2019-01-21
Kevin Boyd
Convert
gmx_u
p
date_t to
C
+
+
commit
|
commitdiff
|
tree
2019-01-18
Kevin Boyd
Add tests for gmx mindist
commit
|
commitdiff
|
tree
2019-01-18
K
e
v
in
B
o
y
d
Move non
-
analy
s
is
too
l
s from gmxana t
o
gmxpre
p
ro
c
es
s
commit
|
commitdiff
|
tree
2019-01-15
Kev
i
n
B
oy
d
Fix tiny
l
e
a
k
i
n pleasecite
.
cpp
commit
|
commitdiff
|
tree
2019-01-14
Kevin Boyd
Par
t
ia
l
conversion of gmx msd
t
o std::vector
commit
|
commitdiff
|
tree
2019-01-13
Kevin Boyd
F
i
x
small leak in constraint
s
commit
|
commitdiff
|
tree
2019-01-13
Kevin Boyd
Add
grompp check for usa
g
e of "define" fie
l
d
in mdp
commit
|
commitdiff
|
tree
2019-01-09
K
e
v
in
B
o
y
d
Clean up thread te
a
r
down
commit
|
commitdiff
|
tree
2019-01-09
Kevin Boyd
C
l
e
a
n
u
p
PME load balancing struct
commit
|
commitdiff
|
tree
2019-01-07
Kevin Bo
y
d
Clean
u
p
ekind str
u
ct
commit
|
commitdiff
|
tree
2019-01-06
K
e
v
in
Boyd
Convert t_
v
cm to
C++, pluggin
g
a me
m
o
r
y
le
a
k
commit
|
commitdiff
|
tree
2019-01-02
Kev
i
n B
o
yd
Free t
o
polo
g
y
i
n no
n
-DD simul
a
tions
commit
|
commitdiff
|
tree
2018-12-31
Kevin Boyd
Onl
y
report
intra-sim commun
i
c
ation wit
h
multi
p
l
e
r
a
nks
commit
|
commitdiff
|
tree
2018-12-31
Kevi
n
B
oyd
Free
more memory in constr
a
ints cleanup
commit
|
commitdiff
|
tree
2018-12-28
K
evin Boyd
C
hange t_extmass poi
n
t
e
rs
to std::vector
commit
|
commitdiff
|
tree
2018-12-28
K
e
vin Boyd
Convert gmx_stochd_t to C++
commit
|
commitdiff
|
tree
2018-12-27
K
e
v
in
B
oyd
Use
std
:
:
vec
t
or
for trott
e
r_seq
commit
|
commitdiff
|
tree
2018-12-27
K
e
vin Boyd
Make all thread-mpi threads rel
e
ase cr structure
commit
|
commitdiff
|
tree
2018-12-27
Kevin Boyd
Remove un
u
sed function
d
eclaration
s
in
u
pdate
.
h
commit
|
commitdiff
|
tree
2018-12-26
Kevin Boyd
Fix small l
e
a
k
s
in do_md cleanup
commit
|
commitdiff
|
tree
2018-12-21
Kevin Boyd
Free global_stat at
e
nd of do_md
commit
|
commitdiff
|
tree
2018-12-21
K
e
vin Boyd
Call wallcycle counter cleanup funct
i
on
commit
|
commitdiff
|
tree
2018-12-21
Kevin Boyd
F
ix leak i
n
leg
a
cymdrunop
t
io
n
s
commit
|
commitdiff
|
tree
2018-12-21
K
evin
Boyd
Fix small
leak
in fo
r
cerec
commit
|
commitdiff
|
tree
2018-12-17
Kevin Boyd
Fix m
e
mory leaks in
n
s
c
l
e
a
nup
commit
|
commitdiff
|
tree
2018-12-17
Kevin Boy
d
Fi
x
mem
o
ry lea
k
at end of d
o
_md
commit
|
commitdiff
|
tree
2018-11-11
Kevin
B
oyd
Add
testing utility
f
o
r in-p
l
ace
m
odific
a
tio
n
of input
.
.
.
commit
|
commitdiff
|
tree
2018-10-29
K
e
v
i
n Boyd
Ad
d
c
o
nstructor for
t
_corr in gmx_
m
sd
commit
|
commitdiff
|
tree
2018-09-27
Kevin Boyd
Reduce pr
e
processor dependency in resour
c
edivision
.
cpp
commit
|
commitdiff
|
tree
2018-09-17
Ke
v
i
n Boyd
Added b
a
sic tests for gmx msd
commit
|
commitdiff
|
tree
2018-09-03
Kevi
n
Boyd
Correc
t
info in Beren
d
sen p-coupling mdp option
commit
|
commitdiff
|
tree
2018-09-02
Kevin Boyd
Fixed
b
ug
r
eporting initial DLB
s
tate
commit
|
commitdiff
|
tree
2018-08-10
Ke
v
in
Boyd
Added physical validation documen
t
to
the dev manual
.
commit
|
commitdiff
|
tree
2018-08-06
Kevin Boyd
F
i
x gmx solvate
t
opology upda
t
ing
commit
|
commitdiff
|
tree
2018-08-04
K
evin Boyd
Support hw
l
oc 2
.
x
.
x
commit
|
commitdiff
|
tree
2018-07-31
Kevin Bo
y
d
Re
p
ort up to date hwloc version infor
m
ation
commit
|
commitdiff
|
tree
2018-07-29
Kevin Boyd
Fixed syntax error in mak
e
_gromos_rtp
.
py
commit
|
commitdiff
|
tree
2018-06-14
Kevi
n
Boy
d
Changed docume
n
tation on common error
s
d
u
ring mini
m
iz
a
t
ion
commit
|
commitdiff
|
tree
2018-06-06
Kevin Boyd
Added to PME
o
n GPU information in mdrun perfor
m
ance
commit
|
commitdiff
|
tree
2018-06-01
Kevin
Boyd
C
o
smetic fixes to
mdp docum
e
ntation
commit
|
commitdiff
|
tree
2018-05-23
Kevin Boyd
Removed
"XXX non-mat
c
hing atom n
a
mes
"
Martini statement
.
commit
|
commitdiff
|
tree
2018-05-22
Kevin
Boyd
Cosmetic documentation ch
a
n
ges
commit
|
commitdiff
|
tree
2018-05-22
Ke
v
in Boyd
Mi
n
or
f
i
x
e
s to md
r
un
performan
c
e documentation
commit
|
commitdiff
|
tree