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Updated links in user guide
2018-08-14
Pa
u
l Bauer
U
pdated link
s
in user guide
commit
|
commitdiff
|
tree
2018-08-14
Ro
l
an
d
Schul
z
Fix int/bool bugs
commit
|
commitdiff
|
tree
2018-08-14
Joe Jordan
Add
c
hai
n
sep
and merg
e
tests fo
r
p
d
b
2gmx
commit
|
commitdiff
|
tree
2018-08-12
Rol
a
n
d S
c
hulz
Add _real
u
se
r
def
i
n
e
d literal
commit
|
commitdiff
|
tree
2018-08-08
Chris
t
ia
n
B
la
u
Loca
l
atom sets in
rot
a
tional pull
i
ng
.
commit
|
commitdiff
|
tree
2018-08-08
Rola
n
d
S
c
h
ulz
2/3 of o
l
d
-
s
ty
l
e casting
commit
|
commitdiff
|
tree
2018-08-07
Paul Baue
r
R
emov
e
d
u
p
l
i
ca
t
e entry for Do
x
ygen from dev m
a
nual
commit
|
commitdiff
|
tree
2018-08-07
Ch
r
istian Blau
Local
a
tom sets in compEL
/
ion swapping
code
.
commit
|
commitdiff
|
tree
2018-08-07
Roland Schulz
Fix clang-tidy MPI warnings
commit
|
commitdiff
|
tree
2018-08-06
R
oland
S
chulz
Change gmx_bool from int to bool
commit
|
commitdiff
|
tree
2018-08-06
Roland
S
chulz
Disable F
P
E
f
or GCC
7
.
* with opti
m
iz
a
tions
commit
|
commitdiff
|
tree
2018-08-05
Mark Abraham
Ref
o
rm e
n
forced rot
a
tion working data
commit
|
commitdiff
|
tree
2018-08-04
Roland Schulz
clang-ti
d
y: modernize make-uniq
u
e
/
share
d
commit
|
commitdiff
|
tree
2018-08-04
Chr
i
stian Blau
Split es
s
ential
d
ynamics r
e
ading rou
t
ine
commit
|
commitdiff
|
tree
2018-08-01
M
.
E
ric Irrgang
Remove
e
xtraneous gitign
o
re lin
e
.
commit
|
commitdiff
|
tree
2018-07-31
Mark A
b
raham
Cl
e
an
u
p inputrec
s
tructs
commit
|
commitdiff
|
tree
2018-07-30
Szilárd Páll
Move out OpenCL device util
s
from vecty
p
e o
p
s
commit
|
commitdiff
|
tree
2018-07-30
Aleksei Iupinov
Remove h
a
rdcoded warp_
s
ize
== 32
assumption
f
r
om PME GPU
commit
|
commitdiff
|
tree
2018-07-30
Roland Schulz
Di
s
ab
l
e FP
E
s
at end of runner
commit
|
commitdiff
|
tree
2018-07-18
Be
r
k He
s
s
Apply local atom
sets in pull code
commit
|
commitdiff
|
tree
2018-07-17
M
a
rk Abra
h
am
Up
d
a
te cla
n
g static analyzer to version 6
commit
|
commitdiff
|
tree
2018-07-17
Joe Jordan
c
h
ange gmx_b
o
ol to bool
i
n
g
m
x
pr
e
p
r
oc
e
ss
commit
|
commitdiff
|
tree
2018-07-17
Christian Bl
a
u
Loca
l
ato
m
s
et handling during simulati
o
ns
.
commit
|
commitdiff
|
tree
2018-07-16
Roland S
c
hulz
Fix Wind
o
ws+Inte
l
commit
|
commitdiff
|
tree
2018-07-16
Christian Blau
Add
LocalAtomSet for handling atom ind
i
c
es
.
commit
|
commitdiff
|
tree
2018-07-16
M
ark Abraham
Upda
t
ed infrastructure for co
m
paring
mdru
n
output in
.
.
.
commit
|
commitdiff
|
tree
2018-07-16
Rol
a
nd Schulz
Warn for type m
i
smatch fo
r
gmx printf like functi
o
n
s 1/3
commit
|
commitdiff
|
tree
2018-07-16
Mark Abra
h
am
Replacement for pdb2gmx
t
e
s
ts
commit
|
commitdiff
|
tree
2018-07-16
Roland
Schulz
Enable debu
g
F
P
exceptions wi
t
h
o
u
t
TPI, not with TP
I
commit
|
commitdiff
|
tree
2018-07-12
Roland Schulz
F
i
x attribute usage
commit
|
commitdiff
|
tree
2018-07-11
Roland Schulz
clang: undefined-
r
einterpret-cast,
comma, extra-semi
commit
|
commitdiff
|
tree
2018-07-11
Rola
n
d Schul
z
Fi
x
c
ustom bu
i
ld types w
i
th cmak
e
3
.
11
commit
|
commitdiff
|
tree
2018-07-11
Roland Schulz
C
lan
g
warnin
g
s
commit
|
commitdiff
|
tree
2018-07-11
Mark
A
braham
S
pl
i
t
T
opolo
g
yInfor
m
ation into its
own head
e
r
commit
|
commitdiff
|
tree
2018-07-08
Ma
r
k Abrah
a
m
Clarify the implement
a
tion of selection
-ofpdb output
commit
|
commitdiff
|
tree
2018-07-06
Mark Abrah
a
m
Fix
w
arnings i
n
int
e
rnal xdr code
commit
|
commitdiff
|
tree
2018-07-06
M
a
rk Abr
a
ham
M
er
g
e "Merge release-2018
into master"
commit
|
commitdiff
|
tree
2018-07-06
Roland Sch
u
lz
Fix AVX_512_KNL
commit
|
commitdiff
|
tree
2018-07-04
Roland Schulz
Fix
ManageLm
f
it
commit
|
commitdiff
|
tree
2018-07-03
Ro
l
and Schul
z
Change Arr
a
y
Ref::size
_
type to
sign
e
d
commit
|
commitdiff
|
tree
2018-07-03
Ber
k
Hess
C
o
n
v
e
rt gmx_ha
s
h
_t to C++
commit
|
commitdiff
|
tree
2018-07-03
Rol
a
nd Schul
z
cl
a
ng-
t
i
dy: misc-misplaced-wide
n
ing-cas
t
commit
|
commitdiff
|
tree
2018-07-03
Rolan
d
Schu
l
z
clan
g
-tidy: misc-misplaced-const
commit
|
commitdiff
|
tree
2018-07-03
Be
r
k Hess
Localiz
e
variables in dd_re
d
istribute_cg()
commit
|
commitdiff
|
tree
2018-07-02
Be
r
k
Hess
Conv
e
rt
D
D
D
L
B
cell
s
iz
e
handling to C++
commit
|
commitdiff
|
tree
2018-07-01
Rol
a
nd Schulz
Enable
c
l
a
ng-tidy Nul
l
Dereferenc
e
commit
|
commitdiff
|
tree
2018-07-01
Roland Schul
z
clang-tidy: readability-n
o
n-cons
t
-paramet
e
r
(2/2)
commit
|
commitdiff
|
tree
2018-07-01
Berk Hess
Removed sm
a
lloc
.
h fr
o
m many
D
D files
commit
|
commitdiff
|
tree
2018-06-30
Rol
a
nd S
c
hu
l
z
clang-tid
y
: misc-
s
t
r
ing-
c
o
m
pare+perf-value-p
a
ram
commit
|
commitdiff
|
tree
2018-06-29
Roland Sch
u
lz
clang-
t
idy:
r
eadability-non-const-parame
t
e
r
(
1
/
2
)
commit
|
commitdiff
|
tree
2018-06-29
B
e
rk Hess
Conve
r
t g
m
x_domdec_constra
i
nts_
t
to C++
commit
|
commitdiff
|
tree
2018-06-29
B
e
rk He
s
s
Con
v
e
r
t gmx
_
domdec
_
specat_comm_t to C++
commit
|
commitdiff
|
tree
2018-06-29
Be
r
k Hess
I
nit
i
alize DD
DLB
v
ari
a
b
l
e
commit
|
commitdiff
|
tree
2018-06-29
B
e
rk H
e
ss
New quote from a referee
commit
|
commitdiff
|
tree
2018-06-29
Rol
a
nd
S
chulz
clang-tidy: mi
s
c-suspicious-missin
g
-comma
commit
|
commitdiff
|
tree
2018-06-29
Rola
n
d Schu
l
z
clang-tidy:
a
dd mod
e
rnize nullptr & emplace
commit
|
commitdiff
|
tree
2018-06-29
Mark Abraham
New
quote from ISC
2
018
commit
|
commitdiff
|
tree
2018-06-29
Roland Schulz
clang-tidy: r
e
adib
i
lity redundant
commit
|
commitdiff
|
tree
2018-06-29
Roland
Schulz
clang
-
tidy: misl
e
ad
i
n
g-inden
t
ation+n
o
except-move
commit
|
commitdiff
|
tree
2018-06-29
Rolan
d
Sc
h
ulz
cl
a
ng-tid
y
: Enable bug
p
r
one-integ
e
r-divi
s
ion
commit
|
commitdiff
|
tree
2018-06-29
Ro
l
and Schulz
Add clang-tidy to pre-s
u
b
m
it
commit
|
commitdiff
|
tree
2018-06-28
Berk
H
ess
Clean up dd_move
_
cellx()
commit
|
commitdiff
|
tree
2018-06-28
Be
r
k Hes
s
Conver
t
gmx_domde
c
_sort_t to
C++
commit
|
commitdiff
|
tree
2018-06-28
Berk Hes
s
Change
BlockRange
s
to c
l
a
ss RangePartition
i
n
g
commit
|
commitdiff
|
tree
2018-06-28
Ro
l
and Schul
z
c
l
ang-tidy:
4
r
eadability checks
commit
|
commitdiff
|
tree
2018-06-27
Berk Hess
Fix bug
with 2
D
/3D triclini
c
DD
commit
|
commitdiff
|
tree
2018-06-27
Be
r
k
H
ess
Add consistency check to D
D
Ato
m
Range
s
commit
|
commitdiff
|
tree
2018-06-27
Berk
H
e
ss
P
artial conversion of
g
mx
_
dom
d
ec_comm_t to C++
commit
|
commitdiff
|
tree
2018-06-27
B
e
rk
H
ess
Templ
a
te an
d
ov
e
r
l
oa
d
dd_sendre
c
v functio
n
s
commit
|
commitdiff
|
tree
2018-06-24
Rol
a
nd Schulz
All
o
w GMX_OCL_DE
B
UG f
o
r any vendor
commit
|
commitdiff
|
tree
2018-06-14
Mark
Abr
a
ha
m
Updated to prepare fo
r
2018
.
3 release
commit
|
commitdiff
|
tree
2018-06-14
Mar
k
Ab
r
aham
Version
2
018
.
2
commit
|
commitdiff
|
tree
2018-06-14
Aleksei Iupinov
Ensure P
M
E with OpenC
L
does n
o
t attempt to pi
n
commit
|
commitdiff
|
tree
2018-06-14
B
erk Hes
s
Introdu
c
ed DDAtomRanges cla
s
s
commit
|
commitdiff
|
tree
2018-06-13
Mark Abraham
Call Constraints::setCons
t
r
a
int
s
with
other setup
c
ode
commit
|
commitdiff
|
tree
2018-06-13
B
erk Hess
R
emove LINCS prints t
o
log
f
ile
commit
|
commitdiff
|
tree
2018-06-13
Mar
k
Abraham
Fix
premature reporting of ac
t
io
n
when GPUs are not
.
.
.
commit
|
commitdiff
|
tree
2018-06-13
Mar
k
Abra
h
am
Use ini
t
ializer
l
i
s
t
s
fo
r
L
incs
and Task
commit
|
commitdiff
|
tree
2018-06-13
Mark Abraham
Use more c
o
ntaine
r
s
a
n
d
vi
e
ws for const
r
aints cod
e
commit
|
commitdiff
|
tree
2018-06-13
Berk He
s
s
P
a
r
tial conversion of gm
x
_domd
e
c_t to C++
commit
|
commitdiff
|
tree
2018-06-13
Mark Abraha
m
Update
top-lev
e
l
README
commit
|
commitdiff
|
tree
2018-06-13
Mar
k
Abr
a
h
a
m
Fixed
d
oc
u
m
e
n
ta
t
ion typo
commit
|
commitdiff
|
tree
2018-06-13
Mark Abra
h
am
Bump l
m
f
i
t suppo
r
t
to versio
n
7
commit
|
commitdiff
|
tree
2018-06-12
Berk Hess
Add AWH continuat
i
on co
n
sis
t
e
ncy che
c
king
commit
|
commitdiff
|
tree
2018-06-12
Mark Abr
a
ham
More fixe
s
to s
u
it gcc 8 for doub
l
e
build
commit
|
commitdiff
|
tree
2018-06-12
Szilárd Pá
l
l
Also i
s
s
u
e OMP_NUM_THREA
D
S r
e
ad
i
ng note
to the log
commit
|
commitdiff
|
tree
2018-06-12
Viveca Linda
h
l
Changed histogram check in
t
erval for
mult
i
dimensional
.
.
.
commit
|
commitdiff
|
tree
2018-06-12
Berk H
e
ss
Add fatal error for i
n
consis
t
ent graph
commit
|
commitdiff
|
tree
2018-06-12
Berk Hess
Av
o
id COM removal
moving
f
r
o
zen at
o
m
s
commit
|
commitdiff
|
tree
2018-06-12
Ber
k
Hess
Remove constraint v cor
r
e
c
t
ion for
f
r
o
z
en atoms
commit
|
commitdiff
|
tree
2018-06-07
Al
e
ksei Iupinov
Compile most of PME GPU host co
d
e
w
i
t
h
OpenC
L
commit
|
commitdiff
|
tree
2018-06-06
Berk Hess
Clean
up make_a
t
2c
o
n
commit
|
commitdiff
|
tree
2018-06-06
Mark Abraham
Mov
e
IMD ini
t
ialization and f
u
se DD setup
commit
|
commitdiff
|
tree
2018-06-06
Berk Hess
Fix
MPI inco
n
sist
e
ncy in EM after co
n
straint failure
commit
|
commitdiff
|
tree
2018-06-05
Mark A
b
raham
Make prop
e
r BoxD
e
fo
r
matio
n
c
l
a
s
s
commit
|
commitdiff
|
tree
2018-06-05
Berk Hess
Make nbnxn_g
r
id_t co
u
nts and s
i
zes array
s
commit
|
commitdiff
|
tree
2018-06-05
Mark Abr
a
ham
Make
Constraints a pr
o
per class
commit
|
commitdiff
|
tree
2018-06-04
M
a
rk Abraha
m
Update Awh
initialization and lifetime managemen
t
commit
|
commitdiff
|
tree
2018-06-04
S
zilárd Pá
l
l
Fix tim
i
ng o
f
clFFT ke
r
n
e
l
s
commit
|
commitdiff
|
tree
2018-06-04
Magnus Lundborg
Write lambdas and b
o
x
t
o
TNG at
c
orrect intervals
commit
|
commitdiff
|
tree
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