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
Fix pdb2gmx -chainsep
2018-08-22
Joe Jordan
Fix
pdb2gmx
-chainsep
commit
|
commitdiff
|
tree
2018-08-21
Mark Abraha
m
Re-imple
m
ented mdrun
-
rerun
t
ests
commit
|
commitdiff
|
tree
2018-08-21
Mark A
b
r
aham
Fix assertions for SD up
d
a
te
commit
|
commitdiff
|
tree
2018-08-21
Christia
n
Blau
Add test
f
o
r structura
l
s
i
mil
a
rity measu
r
es rmsd and
.
.
.
commit
|
commitdiff
|
tree
2018-08-19
Roland S
c
h
u
l
z
Fix simd-t
e
st
commit
|
commitdiff
|
tree
2018-08-18
Roland Schulz
readabi
l
ity-impl
i
cit-
b
ool-
c
o
n
v
ersio
n
2/2
commit
|
commitdiff
|
tree
2018-08-18
Roland S
c
h
u
lz
Enable c
l
a
ng t
i
d
y/wa
r
nings for test
s
commit
|
commitdiff
|
tree
2018-08-14
Paul Ba
u
er
Updat
e
d links in user gu
i
d
e
commit
|
commitdiff
|
tree
2018-08-14
Rola
n
d Sch
u
lz
Fix int/
b
ool
bugs
commit
|
commitdiff
|
tree
2018-08-14
Joe Jordan
Add
c
hainsep and
m
e
rge tests for pd
b
2gmx
commit
|
commitdiff
|
tree
2018-08-12
R
oland Schulz
Add _r
e
al
u
ser def
i
ned lit
e
ral
commit
|
commitdiff
|
tree
2018-08-08
Christian B
l
au
Local
a
tom s
e
t
s
in rotational pulling
.
commit
|
commitdiff
|
tree
2018-08-08
Roland Schulz
2
/
3 of old-sty
l
e casting
commit
|
commitdiff
|
tree
2018-08-07
Paul Baue
r
Remov
e
duplicate entry fo
r
Doxygen from
d
ev manua
l
commit
|
commitdiff
|
tree
2018-08-07
Christian Bl
a
u
L
o
cal
atom sets in
c
ompEL /
i
on swapping
co
d
e
.
commit
|
commitdiff
|
tree
2018-08-07
Roland Sch
u
lz
Fix clang
-
tidy MPI warnings
commit
|
commitdiff
|
tree
2018-08-06
Rolan
d
S
chulz
C
hange gmx_bool from int to bool
commit
|
commitdiff
|
tree
2018-08-06
Rolan
d
Schulz
Disable
FPE
f
or
G
CC 7
.
* wi
t
h optimizations
commit
|
commitdiff
|
tree
2018-08-05
M
a
rk Abrah
a
m
Reform
e
n
f
orced
ro
t
at
i
on working data
commit
|
commitdiff
|
tree
2018-08-04
Roland Schulz
clang-tidy: mo
d
e
rnize mak
e
-un
i
que/s
h
ared
commit
|
commitdiff
|
tree
2018-08-04
Chri
s
tian Bla
u
S
plit
e
ssential dynamics re
a
din
g
r
out
i
n
e
commit
|
commitdiff
|
tree
2018-08-01
M
.
Eric I
r
r
g
a
ng
R
e
move extraneous gi
t
ignore
line
.
commit
|
commitdiff
|
tree
2018-07-31
M
ark Ab
r
ah
a
m
Clean up inputrec
s
tructs
commit
|
commitdiff
|
tree
2018-07-30
Szilárd Páll
Move out OpenCL devic
e
utils fr
o
m
vectype o
p
s
commit
|
commitdiff
|
tree
2018-07-30
Aleksei I
u
pin
o
v
Remo
v
e hardcoded warp_size
=
=
32 as
s
umption from
PME
GPU
commit
|
commitdiff
|
tree
2018-07-30
R
oland
Schul
z
Disa
b
le FPEs at end of runner
commit
|
commitdiff
|
tree
2018-07-18
Berk Hess
Apply lo
c
al
a
tom set
s
in
pull code
commit
|
commitdiff
|
tree
2018-07-17
Mark Abraham
Update clang stati
c
analy
z
er to version 6
commit
|
commitdiff
|
tree
2018-07-17
Joe Jordan
change gmx_bool to b
o
ol in gm
x
preproc
e
s
s
commit
|
commitdiff
|
tree
2018-07-17
C
hristian
B
l
au
L
ocal atom set
h
andling during sim
u
lations
.
commit
|
commitdiff
|
tree
2018-07-16
Rolan
d
Sc
h
ulz
Fix W
i
ndows+Intel
commit
|
commitdiff
|
tree
2018-07-16
Chri
s
ti
a
n Blau
Ad
d
Local
A
tomSet
f
or handling atom indices
.
commit
|
commitdiff
|
tree
2018-07-16
Mark Abraha
m
Updated infrastructure
fo
r
comparing md
r
un output in
.
.
.
commit
|
commitdiff
|
tree
2018-07-16
Ro
l
and
Schulz
Warn f
o
r type mismatch for gmx printf
like functions 1
/
3
commit
|
commitdiff
|
tree
2018-07-16
Mark
Abraha
m
Replacem
e
n
t
f
o
r
pd
b
2gmx tests
commit
|
commitdiff
|
tree
2018-07-16
Rol
a
nd Schu
l
z
Enable debug FP ex
c
eption
s
w
ithout T
P
I, not with TPI
commit
|
commitdiff
|
tree
2018-07-12
Ro
l
and Sc
h
u
l
z
Fix attr
i
bu
t
e usa
g
e
commit
|
commitdiff
|
tree
2018-07-11
R
oland S
c
hulz
clang: u
n
d
e
f
in
e
d
-
reinterpret-cas
t
, comma, extra-semi
commit
|
commitdiff
|
tree
2018-07-11
Rola
n
d Schulz
Fix custom build types with cmake
3
.
1
1
commit
|
commitdiff
|
tree
2018-07-11
Roland Sch
u
lz
Clang wa
r
nings
commit
|
commitdiff
|
tree
2018-07-11
Ma
r
k Abraham
Split Topolog
y
I
n
fo
r
mation int
o
its
o
wn header
commit
|
commitdiff
|
tree
2018-07-08
Mark Abraham
Clarify the
i
mplem
e
ntati
o
n of
s
election -o
f
p
d
b output
commit
|
commitdiff
|
tree
2018-07-06
Mark Abraham
F
i
x
warn
i
n
gs in int
e
rnal
x
d
r code
commit
|
commitdiff
|
tree
2018-07-06
Mark Abraham
Merg
e
"Merg
e
release-201
8
i
n
to ma
s
t
e
r
"
commit
|
commitdiff
|
tree
2018-07-06
Roland Schulz
Fix A
V
X_512_K
N
L
commit
|
commitdiff
|
tree
2018-07-04
Rolan
d
Sc
h
u
l
z
Fix Man
a
geL
m
fit
commit
|
commitdiff
|
tree
2018-07-03
Rola
n
d Schulz
Change Array
R
e
f
::size_
t
ype to sign
e
d
commit
|
commitdiff
|
tree
2018-07-03
B
e
rk Hess
Convert gm
x
_hash_t to C++
commit
|
commitdiff
|
tree
2018-07-03
Ro
l
and
Schulz
clang-tidy: mi
s
c-m
i
s
p
laced
-
widen
i
ng
-
cast
commit
|
commitdiff
|
tree
2018-07-03
Rolan
d
Sc
h
ulz
clang-tidy: misc-misplaced-const
commit
|
commitdiff
|
tree
2018-07-03
Berk Hess
L
ocalize variables in dd
_
redistr
i
bute_cg()
commit
|
commitdiff
|
tree
2018-07-02
Be
r
k
Hess
C
onvert DD DLB cell
size han
d
ling
t
o
C++
commit
|
commitdiff
|
tree
2018-07-01
Roland Schulz
Enable clang-
t
i
dy NullDer
e
ference
commit
|
commitdiff
|
tree
2018-07-01
Ro
l
a
nd
Schulz
c
l
ang-tidy: readabil
i
ty-no
n
-const-parameter (
2
/2)
commit
|
commitdiff
|
tree
2018-07-01
B
e
rk He
s
s
Removed smalloc
.
h f
r
om ma
n
y DD files
commit
|
commitdiff
|
tree
2018-06-30
Rol
a
nd S
c
hul
z
cl
a
ng-ti
d
y: misc-string-compare+perf-v
a
lue-param
commit
|
commitdiff
|
tree
2018-06-29
Rol
a
nd Schulz
cl
a
ng-tidy:
readabilit
y
-non-const-
p
ara
m
eter (1/2)
commit
|
commitdiff
|
tree
2018-06-29
Ber
k
H
e
ss
Conver
t
gm
x
_do
m
de
c
_const
r
ain
t
s_t
to C++
commit
|
commitdiff
|
tree
2018-06-29
Berk Hess
Conv
e
rt gmx_domdec_sp
e
cat
_
c
o
mm_t
t
o
C
+
+
commit
|
commitdiff
|
tree
2018-06-29
Berk H
e
ss
Initiali
z
e DD
DL
B
var
i
ab
l
e
commit
|
commitdiff
|
tree
2018-06-29
B
erk Hess
N
ew
quote from
a refer
e
e
commit
|
commitdiff
|
tree
2018-06-29
Roland
S
chulz
clang-tidy:
misc-suspicious-m
i
ss
i
ng-comma
commit
|
commitdiff
|
tree
2018-06-29
Roland Schulz
cla
n
g-
t
idy: add modernize nullptr
&
e
m
p
la
c
e
commit
|
commitdiff
|
tree
2018-06-29
Mark Abraham
New quote fro
m
ISC201
8
commit
|
commitdiff
|
tree
2018-06-29
Ro
l
and Schulz
clang-tid
y
: readibility redundant
commit
|
commitdiff
|
tree
2018-06-29
Roland
S
chulz
c
l
ang-tid
y
:
m
i
s
l
eading-indentation+no
e
xcept-move
commit
|
commitdiff
|
tree
2018-06-29
Ro
l
and Schu
l
z
clang-tidy:
E
nable bug
p
r
o
ne-integ
e
r-
d
ivision
commit
|
commitdiff
|
tree
2018-06-29
Rolan
d
S
c
hulz
Add clang-tidy
to pre-submit
commit
|
commitdiff
|
tree
2018-06-28
Berk He
s
s
Cl
e
a
n up dd_move_cellx()
commit
|
commitdiff
|
tree
2018-06-28
Berk Hess
Conve
r
t gmx_domdec
_
s
o
rt_
t
to
C
+
+
commit
|
commitdiff
|
tree
2018-06-28
Berk Hes
s
Change Block
R
ang
e
s t
o
clas
s
RangePartitioning
commit
|
commitdiff
|
tree
2018-06-28
Roland Schulz
clang-tidy: 4 readabili
t
y ch
e
cks
commit
|
commitdiff
|
tree
2018-06-27
Berk Hess
Fix bug w
i
th 2
D
/3
D
tri
c
li
n
ic DD
commit
|
commitdiff
|
tree
2018-06-27
Berk
H
ess
Add consist
e
ncy check to DDAtomRanges
commit
|
commitdiff
|
tree
2018-06-27
Berk
H
ess
Partial
c
onversion of g
m
x_domdec_comm_t to C++
commit
|
commitdiff
|
tree
2018-06-27
Berk Hess
Temp
l
ate and overloa
d
dd_s
e
n
d
r
ecv func
t
ions
commit
|
commitdiff
|
tree
2018-06-24
Rola
n
d
S
ch
u
lz
Allow GMX_OCL_DE
B
UG for
any vendor
commit
|
commitdiff
|
tree
2018-06-14
Mark Abraham
U
pdated to prepare f
o
r 2018
.
3 rel
e
ase
commit
|
commitdiff
|
tree
2018-06-14
Mar
k
Ab
r
aham
Versio
n
201
8
.
2
commit
|
commitdiff
|
tree
2018-06-14
Aleksei Iupinov
Ensure
PME wit
h
Op
e
nCL does not attemp
t
to pin
commit
|
commitdiff
|
tree
2018-06-14
B
e
rk Hess
Introduced D
D
AtomRanges class
commit
|
commitdiff
|
tree
2018-06-13
Mark
Abraha
m
Call Co
n
straint
s
::set
C
onst
r
aints with
other setup cod
e
commit
|
commitdiff
|
tree
2018-06-13
Be
r
k Hess
Remove LINCS prints t
o
log fil
e
commit
|
commitdiff
|
tree
2018-06-13
Mark
A
b
raham
Fi
x
p
remature
r
eportin
g
of a
c
tion when GPU
s
are not
.
.
.
commit
|
commitdiff
|
tree
2018-06-13
Mark Abrah
a
m
Use initializer lists for
Lincs
and T
a
sk
commit
|
commitdiff
|
tree
2018-06-13
Mark Abraham
U
s
e more containers and views for constraints code
commit
|
commitdiff
|
tree
2018-06-13
Berk Hess
Partial conv
e
rsion of gmx_d
o
mdec_t to C++
commit
|
commitdiff
|
tree
2018-06-13
Mar
k
Abraha
m
Update top-level READM
E
commit
|
commitdiff
|
tree
2018-06-13
Mark Ab
r
ah
a
m
Fixed documentation ty
p
o
commit
|
commitdiff
|
tree
2018-06-13
Mark
A
braham
Bump lm
f
it supp
o
rt to
v
ers
i
on 7
commit
|
commitdiff
|
tree
2018-06-12
Be
r
k Hess
Add AWH continuation consis
t
en
c
y ch
e
cking
commit
|
commitdiff
|
tree
2018-06-12
Mark Ab
r
a
h
am
More fixes to s
u
i
t
gcc 8 for double
b
uild
commit
|
commitdiff
|
tree
2018-06-12
Szilárd Pál
l
Also issue OMP_NUM_THREADS
r
eading note to the
l
og
commit
|
commitdiff
|
tree
2018-06-12
V
i
veca
L
indahl
Cha
n
ge
d
histogram
check
interval for multidimen
s
ional
.
.
.
commit
|
commitdiff
|
tree
2018-06-12
Berk
Hes
s
Add fatal e
r
ror for inconsistent graph
commit
|
commitdiff
|
tree
2018-06-12
Berk
Hess
Avoid COM removal
movin
g
froz
e
n
atoms
commit
|
commitdiff
|
tree
2018-06-12
Berk Hess
Remove constraint v corr
e
c
t
ion
f
or fr
o
zen at
o
ms
commit
|
commitdiff
|
tree
2018-06-07
A
l
eksei Iupin
o
v
Compil
e
most of PME
GPU hos
t
c
ode with OpenCL
commit
|
commitdiff
|
tree
2018-06-06
Berk He
s
s
Clean u
p
make_
a
t2con
commit
|
commitdiff
|
tree
2018-06-06
Mark Ab
r
aham
Move IMD initiali
z
ation and
f
use DD setup
commit
|
commitdiff
|
tree
next