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
Modernize naming in GPU buffer ops kernels
2019-07-10
Kevin
Boyd
Add imp
l
icit conve
r
sion of mdspan-c
o
n
taining types
.
.
.
commit
|
commitdiff
|
tree
2019-07-10
M
.
E
r
i
c
Irr
g
ang
gmxapi Python package docu
m
e
ntation la
y
out
.
commit
|
commitdiff
|
tree
2019-07-09
Paul Bauer
Fix link to acpy
p
e
r
eposit
o
ry
commit
|
commitdiff
|
tree
2019-07-09
P
a
ul Bauer
Fix postsubm
i
t
commit
|
commitdiff
|
tree
2019-07-08
Paul Bauer
Fix issues found b
y
cla
n
g
-
tidy 7
commit
|
commitdiff
|
tree
2019-07-08
Mar
k
Abraham
Fix hwlo
c
and
s
phinx detectio
n
commit
|
commitdiff
|
tree
2019-07-08
Mark Abraha
m
Test specific
hw
l
oc versions
commit
|
commitdiff
|
tree
2019-07-05
Mark Abraham
I
m
pr
o
ve
t
ests of index b
l
ock construction
commit
|
commitdiff
|
tree
2019-07-04
Mark A
b
ra
h
am
Fix clang-t
i
dy-7 issues
commit
|
commitdiff
|
tree
2019-07-02
Kevin Boyd
Add mdsp
a
n basic elementwise math
commit
|
commitdiff
|
tree
2019-07-02
M
.
Eri
c
Irrgang
Update gmxapi test fixtures
.
commit
|
commitdiff
|
tree
2019-07-02
Paul Bauer
Fix b
u
g in gm
x
xpm
2
p
s
commit
|
commitdiff
|
tree
2019-06-27
Szilárd Páll
Remove alre
a
dy resolved post-submit
matrix TO
D
O
commit
|
commitdiff
|
tree
2019-06-24
Szilárd Páll
On
l
y us
e
A
V
X
5
1
2
in ow
n
-
FFTW if GROMAC
S
also uses it
commit
|
commitdiff
|
tree
2019-06-24
Pascal Merz
Mak
e
global topology co
n
stant i
n
trajectory
writing
commit
|
commitdiff
|
tree
2019-06-14
Paul Bauer
Prep
a
re for 2019
.
4
commit
|
commitdiff
|
tree
2019-06-14
P
aul Bauer
Version 2019
.
3
commit
|
commitdiff
|
tree
2019-06-14
Paul Bauer
M
erge
branch r
e
leas
e
-
20
1
8 into relea
s
e-20
1
9
commit
|
commitdiff
|
tree
2019-06-12
Paul Bauer
F
i
x qsort
n
ot being define
d
o
n Apple
C
lang
commit
|
commitdiff
|
tree
2019-06-11
Paul Bauer
Ex
t
end information for
g
mxcpp sy
n
tax
e
rror
.
commit
|
commitdiff
|
tree
2019-05-29
Paul Bauer
V
e
r
sion 2018
.
7
commit
|
commitdiff
|
tree
2019-05-27
B
erk Hess
Work around gc
c
7
a
vx512 bug
commit
|
commitdiff
|
tree
2019-05-27
Pa
u
l
B
auer
Add more info fo
r
w
rong line endi
n
g
s
commit
|
commitdiff
|
tree
2019-05-24
Paul Bauer
Fix membr
a
ne
e
m
bedding
commit
|
commitdiff
|
tree
2019-05-23
Mark Abraham
Revert
"
F
ixed dvdlam
b
da for
S
HAKE + FE"
commit
|
commitdiff
|
tree
2019-05-23
Paul Ba
u
er
A
dd c
h
e
ck for allo
c
a
t
i
n
g too
m
any i
n
teract
i
ons
commit
|
commitdiff
|
tree
2019-05-13
A
rt
e
m Zhmurov
Clarify
th
e
E
nergyOutput
I
commit
|
commitdiff
|
tree
2019-05-13
Paul Bauer
Prepare fo
r
2018
.
7
commit
|
commitdiff
|
tree
2019-05-07
Mark Abraham
P
r
ovid
e
bet
t
er help for using libc++
commit
|
commitdiff
|
tree
2019-05-06
Artem Zhmurov
Fi
x
ing m
i
nor me
m
o
ry i
s
sue
s
in MDLib
commit
|
commitdiff
|
tree
2019-05-03
Paul Bauer
Replace
t_grps with std::vector
commit
|
commitdiff
|
tree
2019-05-02
Paul Bauer
F
ix FPE in do_steep
commit
|
commitdiff
|
tree
2019-04-25
Sz
i
lárd Páll
Fix clang warning
a
bou
t
NULL
use
commit
|
commitdiff
|
tree
2019-04-25
S
z
i
l
árd Páll
Av
o
id using AtomLocali
t
y::Count as a vali
d
value
commit
|
commitdiff
|
tree
2019-04-25
Artem Zhmurov
I
m
provements for en
e
rgy o
u
tput t
e
st
.
commit
|
commitdiff
|
tree
2019-04-23
Mark Abraham
Updated c
l
a
n
g -Wevery
t
hi
n
g checks to c
l
a
ng-7
commit
|
commitdiff
|
tree
2019-04-18
Paul Bauer
Update clang-ti
d
y to chec
k
fo
r
dangling r
e
ferenc
e
s
commit
|
commitdiff
|
tree
2019-04-18
Berk Hess
Fix
p
db-relat
e
d
issues
commit
|
commitdiff
|
tree
2019-04-17
Paul Bauer
Create gmx::compat::string_
v
iew
commit
|
commitdiff
|
tree
2019-04-16
Paul Bauer
Prepare f
o
r
version 2019
.
3
commit
|
commitdiff
|
tree
2019-04-16
ej
j
ordan
Di
e
wit
h
hel
p
f
u
l note in case of incorrect input
to
.
.
.
commit
|
commitdiff
|
tree
2019-04-16
Ber
k
Hess
Make mdrun
-
ns
t
eps work again
.
commit
|
commitdiff
|
tree
2019-04-15
Berk Hess
Update 2019
r
elease notes for issue 2845
commit
|
commitdiff
|
tree
2019-04-15
Szilárd Pá
l
l
Add
u
ser guide note on AVX512
throttle
i
n
G
P
U runs
commit
|
commitdiff
|
tree
2019-04-15
Berk Hess
Disall
o
w pull
g
eomet
r
y di
r
ection-periodic with A
W
H
commit
|
commitdiff
|
tree
2019-04-10
M
.
Eric Irrg
a
ng
Use p
y
bind11
t
o
make a m
i
n
imal
C
++
P
ython extension
.
commit
|
commitdiff
|
tree
2019-04-09
Mark Ab
r
ah
a
m
Fix typo in AVX512 detect
i
on code
commit
|
commitdiff
|
tree
2019-04-03
P
aul B
a
ue
r
Fix post submit
commit
|
commitdiff
|
tree
2019-03-28
Roland Schulz
F
ix UB ve
c
tor usage
commit
|
commitdiff
|
tree
2019-03-25
M
ark
A
brah
a
m
Conver
t
gm
x
d
u
mp to module
commit
|
commitdiff
|
tree
2019-03-22
Christian Blau
densityf
i
tting - serializer for mrc h
e
ader dat
a
.
commit
|
commitdiff
|
tree
2019-03-19
B
erk Hess
Reduc
e
depende
n
cies
o
f nbnxn_atomdata_t
commit
|
commitdiff
|
tree
2019-03-12
Paul
B
auer
Fix f
o
rma
t
ting error in user
g
uide refe
r
enc
e
commit
|
commitdiff
|
tree
2019-03-05
Mark Abraham
Make pdb2gmx
t
ests run in Jenkin
s
commit
|
commitdiff
|
tree
2019-03-05
Berk
H
ess
Fix pos
t
-submit warn
i
ngs
commit
|
commitdiff
|
tree
2019-03-04
Paul Bauer
Merge
"M
e
rge branch release-2
0
19"
commit
|
commitdiff
|
tree
2019-03-01
J
ukka Maatt
a
Make OpenCL d
u
mmyKernel to req
u
i
r
e a input p
a
r
ameter
commit
|
commitdiff
|
tree
2019-02-26
Pr
a
shanth Kandu
r
i
Moving finish_ru
n
(
.
.
.
) to
r
unner
.
cpp
commit
|
commitdiff
|
tree
2019-02-21
Berk He
s
s
Move free
-
en
e
r
gy ke
r
nel dispa
t
ch i
n
to nb
n
xm module
commit
|
commitdiff
|
tree
2019-02-20
Pau
l
Bauer
Merge "Merge branch 'release-2
0
19' int
o
mast
e
r"
commit
|
commitdiff
|
tree
2019-02-20
Berk Hess
Refactor DLB reg
i
on handl
i
ng
commit
|
commitdiff
|
tree
2019-02-20
Paul Ba
u
e
r
Mer
g
e branch 'releas
e
-2019' into master
commit
|
commitdiff
|
tree
2019-02-20
Paul Bauer
Versi
o
n 2018
.
6
commit
|
commitdiff
|
tree
2019-02-19
Paul
B
a
u
er
Prepa
r
e fo
r
2019
.
2
commit
|
commitdiff
|
tree
2019-02-19
S
z
ilár
d
Páll
Disable ins
t
ructio
n
fusion on Power8
commit
|
commitdiff
|
tree
2019-02-19
R
o
land Schulz
Improv
e
libstd++ handling
commit
|
commitdiff
|
tree
2019-02-15
Paul
Bauer
V
e
rsion 2019
.
1
commit
|
commitdiff
|
tree
2019-02-15
M
a
rk
A
bra
h
am
I
mproved diagnostics when
PME ca
n
not run on GPUs
commit
|
commitdiff
|
tree
2019-02-15
Be
r
k Hess
Fix mass Delta H dou
b
le coun
t
ing
commit
|
commitdiff
|
tree
2019-02-15
Szilárd Páll
Extend performance co
n
s
iderations on bonded o
f
fload
commit
|
commitdiff
|
tree
2019-02-13
Szilárd Páll
Minor refactoring in m
d
runnner
commit
|
commitdiff
|
tree
2019-02-12
Szilá
r
d Páll
M
i
nor refactor of gpui
d
/ tas
k
mapping
parsing
commit
|
commitdiff
|
tree
2019-02-12
Paul Bauer
Ref
a
ctor special bonds
commit
|
commitdiff
|
tree
2019-02-12
Paul
Ba
u
e
r
R
efactor t_rbo
n
ded and t
_
r
b
ondeds
commit
|
commitdiff
|
tree
2019-02-12
Christia
n
Blau
3x3 matrices
commit
|
commitdiff
|
tree
2019-02-12
Mark Abraham
R
emove
gmx::Regex
commit
|
commitdiff
|
tree
2019-02-09
Paul B
a
uer
Cha
n
ge nig
h
tly ma
t
r
ix label to n
o
t use h
w
loc
commit
|
commitdiff
|
tree
2019-02-08
Ma
r
k Abraham
Refor
m
energy ou
t
put tes
t
s
commit
|
commitdiff
|
tree
2019-02-02
Roland
Schul
z
Re
m
ove reliance
o
n inconsi
s
tent cmake featu
r
e
t
e
sting
commit
|
commitdiff
|
tree
2019-01-29
Roland Schulz
Add cmake C
+
+14 feat
u
re check
commit
|
commitdiff
|
tree
2019-01-26
Rolan
d
Schulz
Fix misc clang warnings
commit
|
commitdiff
|
tree
2019-01-25
Berk Hess
F
i
x
L
INCS bug from recent commit 211
0
39fc
commit
|
commitdiff
|
tree
2019-01-25
R
o
la
n
d Schulz
Work-around for ICC
b
ug in
s
imd
-
tests
commit
|
commitdiff
|
tree
2019-01-23
Ro
l
and Schul
z
Merge
release-2019 into master
commit
|
commitdiff
|
tree
2019-01-23
Paul Bauer
Chan
g
e gcov to run on bs-
m
i
c
commit
|
commitdiff
|
tree
2019-01-23
Ro
l
and Sch
u
lz
Turn System
A
tomIterat
o
r
into proper iterator
commit
|
commitdiff
|
tree
2019-01-22
Paul Bauer
Prepa
r
e for 2018
.
6
commit
|
commitdiff
|
tree
2019-01-22
Paul
B
auer
Version 20
1
8
.
5
commit
|
commitdiff
|
tree
2019-01-21
Mark Abraha
m
Fix trjcon
v
-ndec
commit
|
commitdiff
|
tree
2019-01-16
Pau
l
Bauer
Fix memory lea
k
in sol
v
ate
commit
|
commitdiff
|
tree
2019-01-15
Kevin Boyd
Fi
x
tin
y
le
a
k in pl
e
asecite
.
cpp
commit
|
commitdiff
|
tree
2019-01-14
M
ark Abraham
Remove ctest section ca
l
l
ed kernel
commit
|
commitdiff
|
tree
2019-01-14
Mark Abra
h
am
Migrate TP
I
testing to Verlet scheme
commit
|
commitdiff
|
tree
2019-01-10
Mark Ab
r
aham
Add
more checks for di
v
i
sion by zero
commit
|
commitdiff
|
tree
2019-01-10
Paul Bau
e
r
Fix s
t
rin
g
ha
n
dling
i
n vmdio
commit
|
commitdiff
|
tree
2019-01-09
Paul Bauer
Fi
x
u
ncrustify
complaining about file
s
commit
|
commitdiff
|
tree
2019-01-09
Kevin Boyd
Clean up thread
t
eardown
commit
|
commitdiff
|
tree
2019-01-08
Mark
A
braha
m
Fix
trjcon
v
-ndec
commit
|
commitdiff
|
tree
2019-01-08
Mark Abraham
Simplify repor
t
ing of GPU selection
commit
|
commitdiff
|
tree
2019-01-07
Paul Bauer
Reuse S
p
hinx envir
o
nm
e
nt ag
a
in
commit
|
commitdiff
|
tree
next