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Transfer information from old how-to section
2018-08-27
Paul
Bau
e
r
T
r
ansf
e
r in
f
orma
t
ion from old h
o
w-
t
o section
commit
|
commitdiff
|
tree
2018-08-27
Rolan
d
S
c
h
ulz
Enable
m
ore clang-tidy
checks for new code
commit
|
commitdiff
|
tree
2018-08-24
Mark Abraham
Merge
branch release-2018
commit
|
commitdiff
|
tree
2018-08-22
Paul Baue
r
Fix trjconv when running
with
o
ut a s
t
ructure
f
ile
commit
|
commitdiff
|
tree
2018-08-22
Mark Abrah
a
m
Fix handling of counter resets
commit
|
commitdiff
|
tree
2018-08-22
J
o
e
Jor
d
an
F
i
x
pdb2g
m
x -chainse
p
commit
|
commitdiff
|
tree
2018-08-21
M
ark Abraham
Re-implement
e
d mdr
u
n -r
e
ru
n
t
ests
commit
|
commitdiff
|
tree
2018-08-21
M
a
rk
Abrah
a
m
Fix assertions for SD u
p
date
commit
|
commitdiff
|
tree
2018-08-21
Christian Blau
Add tes
t
for structural similarity measures r
m
sd
and
.
.
.
commit
|
commitdiff
|
tree
2018-08-20
Ber
k
Hess
Refacto
r
c
a
lc_v
e
rl
e
t_bu
f
fer_size()
commit
|
commitdiff
|
tree
2018-08-20
Sz
i
lárd Páll
D
isable single compilation unit with CUDA
9
.
0
commit
|
commitdiff
|
tree
2018-08-20
B
e
r
k Hes
s
F
i
x Verlet b
u
ffer estimate
w
i
t
h
B
D
commit
|
commitdiff
|
tree
2018-08-20
Berk Hess
Fix asse
r
t
ion fa
i
lure in
CG
commit
|
commitdiff
|
tree
2018-08-20
Berk Hess
R
eal
l
y fix CG wit
h
mul
t
iple d
o
main
s
commit
|
commitdiff
|
tree
2018-08-19
Roland Sch
u
lz
Fix simd-test
commit
|
commitdiff
|
tree
2018-08-18
Rol
a
nd Sch
u
lz
readability-implicit-bool-co
n
ver
s
ion 2/2
commit
|
commitdiff
|
tree
2018-08-18
Roland Sc
h
ulz
E
n
a
bl
e
clang
t
idy/wa
r
nings
f
or te
s
ts
commit
|
commitdiff
|
tree
2018-08-14
Pau
l
Bauer
U
p
dated links in user guide
commit
|
commitdiff
|
tree
2018-08-14
Ro
l
and S
c
hulz
Fi
x
i
nt/bool
bugs
commit
|
commitdiff
|
tree
2018-08-14
Joe Jo
r
d
an
A
d
d
c
hainsep and
merge tests for pdb2gmx
commit
|
commitdiff
|
tree
2018-08-14
M
a
rk Ab
r
aham
Fix enforc
e
d ro
t
a
t
ion ene
r
gy output
commit
|
commitdiff
|
tree
2018-08-12
Roland S
c
hulz
Add
_
real
user defined
l
iteral
commit
|
commitdiff
|
tree
2018-08-08
Christian Blau
Loca
l
atom sets
in
rotati
o
nal pu
l
ling
.
commit
|
commitdiff
|
tree
2018-08-08
Roland Schu
l
z
2/
3
o
f o
l
d-sty
l
e
casting
commit
|
commitdiff
|
tree
2018-08-07
P
aul Bauer
R
emove dupl
i
cat
e
entry for Doxyg
e
n from
dev man
u
al
commit
|
commitdiff
|
tree
2018-08-07
Christian Blau
Local at
o
m
s
e
ts in comp
E
L /
ion swapp
i
ng code
.
commit
|
commitdiff
|
tree
2018-08-07
Rolan
d
Schulz
Fix clang-
t
idy MPI warnings
commit
|
commitdiff
|
tree
2018-08-06
R
oland Schulz
Change gmx_bool from int t
o
boo
l
commit
|
commitdiff
|
tree
2018-08-06
R
ol
a
nd Schulz
Disable FPE for G
C
C 7
.
* with
optimiza
t
ions
commit
|
commitdiff
|
tree
2018-08-05
Mar
k
Abraham
Refor
m
enforced
rotation working data
commit
|
commitdiff
|
tree
2018-08-04
Rol
a
nd
Schu
l
z
clang-
t
idy: mod
e
r
n
i
ze make-uniq
u
e/shared
commit
|
commitdiff
|
tree
2018-08-04
Chris
t
ian Blau
S
plit essential
dynamics readin
g
routine
commit
|
commitdiff
|
tree
2018-08-01
M
.
Eric Irrgang
Remove extraneo
u
s gitignore line
.
commit
|
commitdiff
|
tree
2018-07-31
Mark Abraham
C
l
e
a
n
up input
r
ec structs
commit
|
commitdiff
|
tree
2018-07-30
S
z
ilár
d
Pál
l
Move out
O
p
e
n
CL device utils from
v
ectype ops
commit
|
commitdiff
|
tree
2018-07-30
Aleksei Iupinov
Rem
o
ve ha
r
dcoded
war
p
_
siz
e
== 32
a
ssumption
from PME GPU
commit
|
commitdiff
|
tree
2018-07-30
Mark Abr
a
ham
Fix CG
w
i
th multiple d
o
mains
commit
|
commitdiff
|
tree
2018-07-30
Rol
a
nd Schulz
D
i
sab
l
e FPEs
a
t end
o
f runner
commit
|
commitdiff
|
tree
2018-07-30
Paul Bauer
Fix bfactor output
commit
|
commitdiff
|
tree
2018-07-29
S
zilárd Páll
C
orrec
t
i
ons to the
u
ser
g
uide mdrun p
e
rf section
commit
|
commitdiff
|
tree
2018-07-18
Berk Hess
Ap
p
ly lo
c
a
l
ato
m
sets i
n
pull code
commit
|
commitdiff
|
tree
2018-07-18
Mark Abrah
a
m
F
ix pr
e
-submi
t
matrix
commit
|
commitdiff
|
tree
2018-07-17
Mark Abraham
U
pdate clang static analyzer to
version 6
commit
|
commitdiff
|
tree
2018-07-17
J
oe
Jordan
change gm
x
_bool t
o
bo
o
l in gmxpre
p
ro
c
ess
commit
|
commitdiff
|
tree
2018-07-17
Christian
B
l
au
Local atom set
handling dur
i
ng simulations
.
commit
|
commitdiff
|
tree
2018-07-16
R
o
land Schulz
Fix Windows+Intel
commit
|
commitdiff
|
tree
2018-07-16
Christian B
l
au
Add LocalAtomSet for handlin
g
a
tom in
d
ice
s
.
commit
|
commitdiff
|
tree
2018-07-16
M
a
rk Abra
h
am
Updated infrastruc
t
ure for comparing m
d
run o
u
tput in
.
.
.
commit
|
commitdiff
|
tree
2018-07-16
Rolan
d
Schulz
Warn for type mis
m
atch for gmx printf like fun
c
tions
1
/3
commit
|
commitdiff
|
tree
2018-07-16
Mark Ab
r
aham
Rep
l
acement for pdb2gm
x
te
s
t
s
commit
|
commitdiff
|
tree
2018-07-16
Roland Schul
z
Enable debug FP exceptions without TPI, not with TPI
commit
|
commitdiff
|
tree
2018-07-12
Roland Schulz
Fix
a
t
t
r
ibute usage
commit
|
commitdiff
|
tree
2018-07-11
Roland
S
c
h
ulz
c
l
ang: undefine
d
-reinterpret-cas
t
, c
o
mma, extra-semi
commit
|
commitdiff
|
tree
2018-07-11
Roland Schulz
Fix custom build types wi
t
h cma
k
e
3
.
11
commit
|
commitdiff
|
tree
2018-07-11
Roland Schulz
Cla
n
g warn
i
ngs
commit
|
commitdiff
|
tree
2018-07-11
Mark Abraha
m
Sp
l
it Topo
l
ogyInfor
m
ation into its own h
e
ader
commit
|
commitdiff
|
tree
2018-07-08
Mark Abraham
Clarify the implementa
t
i
on
of
s
election
-ofpdb
output
commit
|
commitdiff
|
tree
2018-07-06
M
a
r
k A
b
r
a
h
am
Fi
x
warni
n
gs in inte
r
nal xdr code
commit
|
commitdiff
|
tree
2018-07-06
Mark Ab
r
aham
M
erge "
M
erge release-201
8
in
t
o m
a
s
ter"
commit
|
commitdiff
|
tree
2018-07-06
R
oland Schulz
Fix A
V
X_512_
K
NL
commit
|
commitdiff
|
tree
2018-07-04
Roland
Schulz
Fix ManageLmf
i
t
commit
|
commitdiff
|
tree
2018-07-03
Roland
S
c
hu
l
z
C
h
ang
e
A
r
rayRef::size_type to s
i
g
ned
commit
|
commitdiff
|
tree
2018-07-03
Berk
H
ess
Convert gmx_
h
ash_t
t
o C+
+
commit
|
commitdiff
|
tree
2018-07-03
Ro
l
and Schulz
cl
a
ng-tidy: misc-misplac
e
d-wideni
n
g-cast
commit
|
commitdiff
|
tree
2018-07-03
Roland
Schul
z
clan
g
-tidy: m
i
s
c-misplaced-const
commit
|
commitdiff
|
tree
2018-07-03
Berk Hess
Localize
v
ariables in dd_redis
t
ribut
e
_cg()
commit
|
commitdiff
|
tree
2018-07-02
Berk Hess
Conve
r
t DD DLB cell size handling
t
o C+
+
commit
|
commitdiff
|
tree
2018-07-01
Roland S
c
hulz
Enable c
l
a
n
g-t
i
dy
N
u
l
lDereference
commit
|
commitdiff
|
tree
2018-07-01
R
oland Schulz
cla
n
g-tid
y
: readab
i
li
t
y-non-con
s
t-parame
t
er (2/2)
commit
|
commitdiff
|
tree
2018-07-01
B
e
rk Hes
s
Rem
o
ved smalloc
.
h fr
o
m many DD files
commit
|
commitdiff
|
tree
2018-06-30
Roland
Sc
h
ulz
clan
g
-
t
idy: misc-st
r
i
n
g
-compar
e
+perf-value
-
p
a
ram
commit
|
commitdiff
|
tree
2018-06-29
R
o
land Schulz
clang-tidy:
rea
d
ability-non-c
o
nst
-
parameter (1/2)
commit
|
commitdiff
|
tree
2018-06-29
Berk H
e
ss
C
on
v
ert gm
x
_
domd
e
c_
c
onstra
i
nts_t to C+
+
commit
|
commitdiff
|
tree
2018-06-29
B
erk Hess
Convert gmx_domdec_specat_com
m
_t
t
o
C
+
+
commit
|
commitdiff
|
tree
2018-06-29
Berk Hess
Ini
t
iali
z
e DD DL
B
vari
a
b
le
commit
|
commitdiff
|
tree
2018-06-29
Berk
H
ess
New q
u
ote from a
referee
commit
|
commitdiff
|
tree
2018-06-29
Roland
S
ch
u
lz
cl
a
ng-tid
y
: misc-suspicious-missing-comma
commit
|
commitdiff
|
tree
2018-06-29
Roland Schulz
clang-ti
d
y
: add m
o
dern
i
z
e
nul
l
ptr & e
m
p
l
a
ce
commit
|
commitdiff
|
tree
2018-06-29
Mark Ab
r
aham
New quote f
r
om
ISC2018
commit
|
commitdiff
|
tree
2018-06-29
R
o
lan
d
S
c
hulz
cl
a
ng-ti
d
y:
r
ea
d
ibility redundant
commit
|
commitdiff
|
tree
2018-06-29
Roland Schulz
cla
n
g-
t
i
dy
:
misleading-
i
ndentation+noexcept-
m
ove
commit
|
commitdiff
|
tree
2018-06-29
R
oland Sch
u
lz
clang
-
tidy: Enable bugprone-in
t
eger
-
div
i
sion
commit
|
commitdiff
|
tree
2018-06-29
Roland Schulz
A
d
d
c
lang-tidy to p
r
e-submit
commit
|
commitdiff
|
tree
2018-06-28
Berk Hess
Clean up dd_move_cellx()
commit
|
commitdiff
|
tree
2018-06-28
Berk Hess
Convert gmx_domdec_sort_t to C++
commit
|
commitdiff
|
tree
2018-06-28
Be
r
k He
s
s
Chan
g
e
Bl
o
ckR
a
nges to class RangePa
r
titioning
commit
|
commitdiff
|
tree
2018-06-28
Roland
S
chulz
clang-tidy
:
4 re
a
dabili
t
y checks
commit
|
commitdiff
|
tree
2018-06-27
Berk Hess
Fix bug with
2
D
/
3
D triclinic
DD
commit
|
commitdiff
|
tree
2018-06-27
Berk Hess
A
d
d
consi
s
tenc
y
c
hec
k
to
DDAt
o
mRanges
commit
|
commitdiff
|
tree
2018-06-27
Be
r
k
Hess
P
a
rtial conv
e
rsion of gmx_domdec_comm
_
t t
o
C++
commit
|
commitdiff
|
tree
2018-06-27
Berk Hess
Templat
e
a
n
d overload dd_sendre
c
v functions
commit
|
commitdiff
|
tree
2018-06-24
Roland
Schulz
Allow
GM
X
_OCL_DEBUG for an
y
v
end
o
r
commit
|
commitdiff
|
tree
2018-06-14
M
a
rk Abraham
Updated to prepare for 2
0
18
.
3
release
commit
|
commitdiff
|
tree
2018-06-14
Ma
r
k Abraham
V
ersion 20
1
8
.
2
commit
|
commitdiff
|
tree
2018-06-14
Aleksei Iupinov
En
s
ure
PME with Op
e
nCL
does not attemp
t
to pin
commit
|
commitdiff
|
tree
2018-06-14
Berk Hess
Introduced DDAt
o
mRa
n
ges c
l
ass
commit
|
commitdiff
|
tree
2018-06-13
Mark A
b
raham
Call Constraints::set
C
onstr
a
ints with other set
u
p c
o
de
commit
|
commitdiff
|
tree
2018-06-13
B
erk Hess
Rem
o
ve LINC
S
prints
to log file
commit
|
commitdiff
|
tree
2018-06-13
Mark A
b
ra
h
am
Fix pre
m
atu
r
e repor
t
i
ng
of ac
t
ion when GPUs
are not
.
.
.
commit
|
commitdiff
|
tree
2018-06-13
M
ark
A
braham
Use initializer
l
ists for Linc
s
a
n
d Task
commit
|
commitdiff
|
tree
next