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
Add _real user defined literal
2018-08-12
R
o
land Schulz
Add _real use
r
d
efine
d
lit
e
ral
commit
|
commitdiff
|
tree
2018-08-08
Chri
s
tian B
l
au
L
ocal atom sets in rota
t
iona
l
pulling
.
commit
|
commitdiff
|
tree
2018-08-08
Rol
a
nd Schulz
2/3 o
f
old-
s
tyle ca
s
ting
commit
|
commitdiff
|
tree
2018-08-07
Paul Bauer
Re
m
ove duplicate entry for D
o
xygen from dev
m
anu
a
l
commit
|
commitdiff
|
tree
2018-08-07
C
h
r
ist
i
a
n Blau
L
ocal atom sets in c
o
mpEL /
i
on swapping code
.
commit
|
commitdiff
|
tree
2018-08-07
R
o
la
n
d Schu
l
z
Fix clan
g
-
tidy MPI warnings
commit
|
commitdiff
|
tree
2018-08-06
Roland Schulz
Change g
m
x_
b
ool from int
t
o bool
commit
|
commitdiff
|
tree
2018-08-06
Roland
Schulz
Disable FPE for GCC
7
.
* with optim
i
zation
s
commit
|
commitdiff
|
tree
2018-08-05
Mark Abraham
Reform enfor
c
ed rot
a
tion w
o
r
k
ing
d
at
a
commit
|
commitdiff
|
tree
2018-08-04
R
o
land Schulz
clang-tidy: mo
d
er
n
iz
e
make-unique/
s
h
are
d
commit
|
commitdiff
|
tree
2018-08-04
Christi
a
n B
l
a
u
Spli
t
ess
e
ntial dynamics r
e
ading ro
u
t
i
ne
commit
|
commitdiff
|
tree
2018-08-01
M
.
Eri
c
Irrgang
R
emove extraneous gitignore line
.
commit
|
commitdiff
|
tree
2018-07-31
Mark Abraham
Clean up i
n
p
utr
e
c structs
commit
|
commitdiff
|
tree
2018-07-30
Szilárd Páll
Mo
v
e out O
p
enC
L
d
ev
i
ce utils from ve
c
type ops
commit
|
commitdiff
|
tree
2018-07-30
Aleksei Iupin
o
v
R
emove har
d
coded
war
p
_s
i
z
e
== 32 a
s
sum
p
tion from PME GPU
commit
|
commitdiff
|
tree
2018-07-30
R
o
land Schulz
Disable FPEs at e
n
d of runner
commit
|
commitdiff
|
tree
2018-07-18
Berk Hes
s
Ap
p
l
y
lo
c
al
a
t
om set
s
in pul
l
co
d
e
commit
|
commitdiff
|
tree
2018-07-17
Mark Abraham
U
p
d
a
te clang static
analyzer to v
e
rsion 6
commit
|
commitdiff
|
tree
2018-07-17
Joe J
o
rdan
cha
n
ge gmx_bool to bool in
g
mxpr
e
pro
c
e
s
s
commit
|
commitdiff
|
tree
2018-07-17
Chris
t
ian B
l
au
Local a
t
o
m
se
t
handling during si
m
ulations
.
commit
|
commitdiff
|
tree
2018-07-16
Ro
l
and Schul
z
Fix Windows
+
I
ntel
commit
|
commitdiff
|
tree
2018-07-16
Christian Blau
Add LocalAtomSet for ha
n
dling atom indi
c
es
.
commit
|
commitdiff
|
tree
2018-07-16
Mark Abra
h
am
U
pdat
e
d
infrastruc
t
u
r
e
f
or comparin
g
m
dr
u
n output i
n
.
.
.
commit
|
commitdiff
|
tree
2018-07-16
Rol
a
n
d
S
chulz
Warn
for ty
p
e mi
s
match
f
or gmx
p
rintf like functi
o
n
s
1/3
commit
|
commitdiff
|
tree
2018-07-16
Mark Abraham
Repla
c
emen
t
fo
r
pdb2gm
x
tests
commit
|
commitdiff
|
tree
2018-07-16
Roland Schulz
Enabl
e
debug FP
excep
t
ions with
o
u
t TPI, n
o
t with TPI
commit
|
commitdiff
|
tree
2018-07-12
Roland
Schulz
Fix attribute
usage
commit
|
commitdiff
|
tree
2018-07-11
R
o
la
n
d
S
c
h
ulz
c
l
a
n
g: un
d
efined-reinter
p
ret-cast, com
m
a, e
x
t
ra-
s
emi
commit
|
commitdiff
|
tree
2018-07-11
R
oland Schulz
Fix c
u
stom build ty
p
e
s
with c
m
ake 3
.
11
commit
|
commitdiff
|
tree
2018-07-11
Ro
l
and Schulz
Clang warnings
commit
|
commitdiff
|
tree
2018-07-11
M
ark A
b
ra
h
am
Split TopologyInformation into its
o
wn
h
ead
e
r
commit
|
commitdiff
|
tree
2018-07-08
Mark
A
braham
Clari
f
y
the i
m
p
l
ementa
t
ion
of selection
-ofpdb
o
u
t
p
u
t
commit
|
commitdiff
|
tree
2018-07-06
Mark Abraham
Fix
warnings in internal xdr code
commit
|
commitdiff
|
tree
2018-07-06
Mark A
b
raham
M
erge "Merge
r
el
e
ase
-
2018 into mast
e
r
"
commit
|
commitdiff
|
tree
2018-07-06
Rol
a
nd Schulz
Fix AVX_512_K
N
L
commit
|
commitdiff
|
tree
2018-07-04
Rola
n
d Schulz
Fix ManageLmfit
commit
|
commitdiff
|
tree
2018-07-03
R
o
land Schulz
C
h
ange ArrayRef::s
i
z
e_type to signed
commit
|
commitdiff
|
tree
2018-07-03
B
erk Hess
Conv
e
r
t g
m
x_hash_t to C++
commit
|
commitdiff
|
tree
2018-07-03
R
o
land Schulz
cla
n
g-tid
y
:
misc-mi
s
pla
c
ed-
w
idening-c
a
s
t
commit
|
commitdiff
|
tree
2018-07-03
Roland Schulz
clang-tidy: misc-
m
isplaced-const
commit
|
commitdiff
|
tree
2018-07-03
Berk Hes
s
Loca
l
ize variab
l
e
s in
dd_redi
s
tribute_cg()
commit
|
commitdiff
|
tree
2018-07-02
Be
r
k
H
ess
Convert DD DLB c
e
ll si
z
e
h
andling to C++
commit
|
commitdiff
|
tree
2018-07-01
R
oland Schulz
Enabl
e
clang-t
i
dy N
u
llD
e
reference
commit
|
commitdiff
|
tree
2018-07-01
Rol
a
nd Schulz
cla
n
g-tidy: reada
b
ility-non-const-parameter (2/2)
commit
|
commitdiff
|
tree
2018-07-01
Berk Hess
Removed s
m
all
o
c
.
h from m
a
ny DD files
commit
|
commitdiff
|
tree
2018-06-30
Roland S
c
hulz
c
lang-t
i
dy: m
i
sc-st
r
ing-compare+perf-value-p
a
ram
commit
|
commitdiff
|
tree
2018-06-29
Roland
Schulz
c
lan
g
-tidy: readability-non-c
o
nst-parameter (1/2)
commit
|
commitdiff
|
tree
2018-06-29
Berk
H
e
ss
Conver
t
gmx_d
o
mdec_constr
a
ints_t t
o
C
++
commit
|
commitdiff
|
tree
2018-06-29
Be
r
k Hess
Convert
g
mx_do
m
dec_specat_comm_t to C+
+
commit
|
commitdiff
|
tree
2018-06-29
Berk Hess
I
n
itialize DD
D
LB variable
commit
|
commitdiff
|
tree
2018-06-29
Be
r
k Hess
Ne
w
q
u
ote
f
rom a referee
commit
|
commitdiff
|
tree
2018-06-29
Rol
a
n
d
Schul
z
clang-
t
id
y
: mi
s
c-sus
p
icious
-
m
i
ssing-comma
commit
|
commitdiff
|
tree
2018-06-29
Ro
l
and Schulz
clang-tidy
:
add modernize nullptr & emplace
commit
|
commitdiff
|
tree
2018-06-29
Mark Abraham
New quote f
r
om
I
SC2018
commit
|
commitdiff
|
tree
2018-06-29
Roland Schulz
clang-tid
y
: readibility redundan
t
commit
|
commitdiff
|
tree
2018-06-29
Rolan
d
Sch
u
lz
cla
n
g
-tidy: misleading-ind
e
n
t
ation+noexcept-move
commit
|
commitdiff
|
tree
2018-06-29
Roland
Schul
z
clang
-
tid
y
:
Enabl
e
bugprone-int
e
ger-di
v
ision
commit
|
commitdiff
|
tree
2018-06-29
Roland S
c
h
u
lz
Add clang-tidy to
pre-
s
ubmit
commit
|
commitdiff
|
tree
2018-06-28
B
erk Hess
Clean up d
d
_move_cellx()
commit
|
commitdiff
|
tree
2018-06-28
Be
r
k
Hess
Convert
gmx_domdec_sort_t
to C++
commit
|
commitdiff
|
tree
2018-06-28
B
e
rk Hess
Change BlockRanges to
class RangePartitioning
commit
|
commitdiff
|
tree
2018-06-28
Roland
S
c
hulz
clang-tidy: 4 readability chec
k
s
commit
|
commitdiff
|
tree
2018-06-27
B
erk Hess
Fi
x
bu
g
w
ith 2D/3
D
triclinic DD
commit
|
commitdiff
|
tree
2018-06-27
Berk Hess
Ad
d
con
s
i
st
e
ncy
c
heck to DDA
t
om
R
anges
commit
|
commitdiff
|
tree
2018-06-27
Berk Hess
Part
i
al conver
s
ion
of gm
x
_d
o
mdec_com
m
_
t to C++
commit
|
commitdiff
|
tree
2018-06-27
Berk Hess
T
e
mp
l
at
e
and
overlo
a
d dd_sendrecv functions
commit
|
commitdiff
|
tree
2018-06-24
Ro
l
and Schulz
Allow GMX
_
OCL_DEBUG
f
or
a
ny vend
o
r
commit
|
commitdiff
|
tree
2018-06-14
Mark
Abraham
Updated to pr
e
pare for
2
018
.
3 release
commit
|
commitdiff
|
tree
2018-06-14
M
ark Abraham
Version 2018
.
2
commit
|
commitdiff
|
tree
2018-06-14
Aleksei Iupinov
Ensur
e
P
ME
w
i
th OpenCL does not att
e
mpt
to
p
in
commit
|
commitdiff
|
tree
2018-06-14
Berk He
s
s
Introduced
DDAtom
R
anges class
commit
|
commitdiff
|
tree
2018-06-13
Mark Abraham
Call C
o
nstraints::setConst
r
aints wit
h
other se
t
up co
d
e
commit
|
commitdiff
|
tree
2018-06-13
Berk Hes
s
Remove
LINCS pr
i
n
t
s
t
o log f
i
le
commit
|
commitdiff
|
tree
2018-06-13
M
ark
Ab
r
aham
Fix premature repor
t
in
g
of ac
t
ion
when GPUs are not
.
.
.
commit
|
commitdiff
|
tree
2018-06-13
Mark Abraham
Use init
i
ali
z
er li
s
ts for Lincs and Task
commit
|
commitdiff
|
tree
2018-06-13
M
a
rk A
b
raham
Us
e
more containers a
n
d views for constraints co
d
e
commit
|
commitdiff
|
tree
2018-06-13
Berk Hess
Partial convers
i
o
n
of g
m
x_domdec_t to C++
commit
|
commitdiff
|
tree
2018-06-13
Mark Abraham
Up
d
ate t
o
p-level R
E
ADM
E
commit
|
commitdiff
|
tree
2018-06-13
Mark
A
b
r
aham
Fixed
docum
e
ntati
o
n
t
ypo
commit
|
commitdiff
|
tree
2018-06-13
Mark
A
br
a
ham
B
ump
l
m
fit support to vers
i
on
7
commit
|
commitdiff
|
tree
2018-06-12
Ber
k
Hess
Add AWH cont
i
nuation
c
onsistency c
h
ecking
commit
|
commitdiff
|
tree
2018-06-12
Mark Abraham
More fixes to s
u
it g
c
c 8 f
o
r double
b
u
ild
commit
|
commitdiff
|
tree
2018-06-12
Szilárd Páll
Al
s
o
issu
e
OM
P
_
NUM_THREADS reading
note to the log
commit
|
commitdiff
|
tree
2018-06-12
Viveca
Lindahl
Changed histogram check i
n
ter
v
al
for multidimensional
.
.
.
commit
|
commitdiff
|
tree
2018-06-12
Berk Hess
Add fat
a
l e
r
ro
r
f
or i
n
co
n
sistent
g
raph
commit
|
commitdiff
|
tree
2018-06-12
B
e
rk Hess
Av
o
i
d
COM
r
e
m
o
v
a
l
moving fr
o
zen atoms
commit
|
commitdiff
|
tree
2018-06-12
Berk Hess
Remove con
s
traint v correc
t
ion for f
r
o
ze
n
at
o
ms
commit
|
commitdiff
|
tree
2018-06-07
Aleksei Iupinov
Comp
i
le
m
o
s
t
o
f P
M
E GPU hos
t
co
d
e
with OpenCL
commit
|
commitdiff
|
tree
2018-06-06
Berk Hess
Clea
n
up make_at2con
commit
|
commitdiff
|
tree
2018-06-06
Mark
A
b
raham
Move IMD initializ
a
tion and fuse D
D
set
u
p
commit
|
commitdiff
|
tree
2018-06-06
Be
r
k Hess
Fix MPI incons
i
stency in EM after constr
a
int fail
u
re
commit
|
commitdiff
|
tree
2018-06-05
Mark
A
braham
Ma
k
e
proper
B
o
x
D
e
formati
o
n class
commit
|
commitdiff
|
tree
2018-06-05
Berk Hess
Make nbnxn
_
gri
d
_t counts
a
nd sizes
arr
a
ys
commit
|
commitdiff
|
tree
2018-06-05
Mark Abraham
Make
C
ons
t
rai
n
ts a prop
e
r class
commit
|
commitdiff
|
tree
2018-06-04
Mar
k
Abraha
m
Upda
t
e Awh initial
i
zation and
l
ifeti
m
e
m
a
n
a
gement
commit
|
commitdiff
|
tree
2018-06-04
Szilárd P
á
ll
Fix ti
m
ing of
clFFT kernel
s
commit
|
commitdiff
|
tree
2018-06-04
Magnus Lundborg
Write l
a
mbdas and box
t
o
TNG at
c
orr
e
c
t
in
t
e
rv
a
ls
commit
|
commitdiff
|
tree
2018-06-01
Kev
i
n Boyd
Cosmetic fi
x
es
t
o m
d
p documentatio
n
commit
|
commitdiff
|
tree
2018-05-31
Aleksei
I
upinov
Merge
pme
.
cu into
p
me-gpu-internal
.
cpp
commit
|
commitdiff
|
tree
2018-05-31
Aleks
e
i Iupinov
Move pme-tim
i
ngs
.
cu to pme-gp
u
-timings
.
c
pp
commit
|
commitdiff
|
tree
next