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OCL: Add const to function arguments
2018-10-08
R
o
land Schulz
OCL: Add const
to function
arguments
commit
|
commitdiff
|
tree
2018-10-08
Rolan
d
Schulz
A
d
d OCL
kernel
t
arget
commit
|
commitdiff
|
tree
2018-10-08
Ma
r
k Abraham
Disable FPE expl
i
cit
l
y for T
P
I f
o
rce calculation
commit
|
commitdiff
|
tree
2018-10-08
Sz
i
lá
r
d Páll
Replace some NULL with
nullptr i
n
CUDA code
commit
|
commitdiff
|
tree
2018-10-08
Mar
k
Abra
h
am
Implement
P
addedVector
commit
|
commitdiff
|
tree
2018-10-08
Paul
B
au
e
r
Workaround
f
or ICC p
o
stsubmit bu
g
commit
|
commitdiff
|
tree
2018-10-08
Mark
A
braham
More upd
a
tes to
test mat
r
ix
commit
|
commitdiff
|
tree
2018-10-08
Mark Abr
a
ham
Fix make test
commit
|
commitdiff
|
tree
2018-10-07
Mark A
b
raham
Test with
g
cc
8
and cuda 1
0
commit
|
commitdiff
|
tree
2018-10-05
Ma
r
k Abr
a
h
am
Ch
e
ck log and other file
s
dif
f
e
rently d
u
ring appe
n
ding
.
.
.
commit
|
commitdiff
|
tree
2018-10-05
Berk Hess
Add upd
a
te groups to DD atom disp
l
acement
commit
|
commitdiff
|
tree
2018-10-05
Mark Abrah
a
m
Change
to test TSAN with clan
g
and
libomp
commit
|
commitdiff
|
tree
2018-10-05
Roland S
c
hulz
OCL
:
Ma
k
e variables const
commit
|
commitdiff
|
tree
2018-10-05
M
.
E
r
i
c
Irrgang
Add gmxapi::System
.
commit
|
commitdiff
|
tree
2018-10-05
Sz
i
lár
d
Páll
Upd
a
t
e test matrices with
n
ew
GPU sp
e
cifiers
commit
|
commitdiff
|
tree
2018-10-04
B
e
rk Hes
s
Make AVX2 pass T
S
AN
commit
|
commitdiff
|
tree
2018-10-04
Mark A
b
raham
Extract helper
f
unctions for prep
a
r
ing for
appending
commit
|
commitdiff
|
tree
2018-10-04
Mark Abraham
Simplify EM usage of mdebin
commit
|
commitdiff
|
tree
2018-10-03
M
ark Abraham
Use fast
r
etu
r
ns in
m
d5 computat
i
on
commit
|
commitdiff
|
tree
2018-10-03
Magnus Lundborg
Allow
u
sing COM of
previous step as
P
BC
r
efe
r
ence
commit
|
commitdiff
|
tree
2018-10-03
M
a
rk Abraham
A
d
d end-
t
o-en
d
tests of energy min
i
mizati
o
n
commit
|
commitdiff
|
tree
2018-10-03
Paul
B
auer
Disab
l
e GMXAPI
when
o
nly buildi
n
g
m
drun
commit
|
commitdiff
|
tree
2018-10-03
M
.
Eric Irrgang
Add g
m
xapi::
C
ontext
.
commit
|
commitdiff
|
tree
2018-10-03
M
.
Eri
c
Irrgang
M
o
ve mdrun
m
ainFunction to c
l
ient code
.
commit
|
commitdiff
|
tree
2018-10-03
M
.
Er
i
c Irrgang
Add test data for gmx
a
pi
.
commit
|
commitdiff
|
tree
2018-10-03
M
.
Er
i
c
Irrgang
Ad
d
gmxapi exceptions
.
commit
|
commitdiff
|
tree
2018-10-02
Paul Ba
u
er
Fix inclu
d
e
f
ormattin
g
in gmxapi
commit
|
commitdiff
|
tree
2018-10-02
Roland Schulz
Use subgroup shuffl
e
f
or reduction
commit
|
commitdiff
|
tree
2018-10-02
Berk Hess
U
p
date DD c
u
toffs f
o
r up
d
ate
g
roups
commit
|
commitdiff
|
tree
2018-10-02
Ma
r
k Abraham
Reduce
m
drun tests using group sche
m
e
commit
|
commitdiff
|
tree
2018-10-01
Mark Abrah
a
m
Fix gcc-8 war
n
in
g
s a
b
out stri
n
gs
commit
|
commitdiff
|
tree
2018-10-01
P
a
u
l
Bauer
Cha
n
ge get_at
o
m
_
index to return in
t
commit
|
commitdiff
|
tree
2018-10-01
Mark A
b
raham
Add
r
elease notes for removing non-r
e
producible aspects
commit
|
commitdiff
|
tree
2018-10-01
M
a
rk Abraham
Tests for md5 co
m
putati
o
n on
open
f
iles
commit
|
commitdiff
|
tree
2018-09-29
M
a
rk A
b
rah
a
m
Stop ICC
I
CE
commit
|
commitdiff
|
tree
2018-09-29
Berk
Hess
Add Upda
t
eGroupsCog
to DD
commit
|
commitdiff
|
tree
2018-09-28
Ma
r
k Abraham
Use
m
ore default initializ
a
tion of mdru
n
structs
commit
|
commitdiff
|
tree
2018-09-28
Mark Abraham
Make
s
o
me symbols
in gm
x
pre-config
.
h always def
i
ned
commit
|
commitdiff
|
tree
2018-09-27
Kevin
B
o
yd
Reduce preprocessor
d
ependency i
n
res
o
u
r
cedivis
i
on
.
c
p
p
commit
|
commitdiff
|
tree
2018-09-26
B
e
rk Hess
Extract settle te
s
t wat
e
r co
o
rdinates
commit
|
commitdiff
|
tree
2018-09-26
Magnus Lundbor
g
Added p
u
llChe
c
kPbcWithinGroup() to check one g
r
o
u
p
commit
|
commitdiff
|
tree
2018-09-26
M
a
r
k
Ab
r
a
h
am
Clarify
distinct
p
aths for mdrun log file h
a
ndling
commit
|
commitdiff
|
tree
2018-09-25
Berk Hess
Add UpdateGroups
C
og class
commit
|
commitdiff
|
tree
2018-09-25
Pascal
M
er
z
Rem
o
ve obsole
t
e bra
c
e
s in do_md()
commit
|
commitdiff
|
tree
2018-09-25
Pasca
l
Me
r
z
Remove rerun
from do_md
commit
|
commitdiff
|
tree
2018-09-24
M
.
Eric Irrgang
Fix
g
mxapi::Versi
o
n
test reg
r
ession
.
commit
|
commitdiff
|
tree
2018-09-24
Berk Hess
Fix performance
re
p
ort when init_st
e
p!=0
commit
|
commitdiff
|
tree
2018-09-24
M
a
rk Abraham
F
ix D
o
x
y
gen li
n
ks
commit
|
commitdiff
|
tree
2018-09-23
Mark Abraham
Leak less
from gromppp with cma
p
commit
|
commitdiff
|
tree
2018-09-22
Berk
Hess
Add update groups boolean to DD
commit
|
commitdiff
|
tree
2018-09-22
Berk
Hess
Rename
DD c
o
nstr
a
in
t
boolea
n
s
commit
|
commitdiff
|
tree
2018-09-22
Berk Hess
Add
u
pdate
gr
o
u
ps
commit
|
commitdiff
|
tree
2018-09-21
Szilárd Pá
l
l
Bump tes
t
timeout only for
O
p
enCL integration tests
commit
|
commitdiff
|
tree
2018-09-21
Rola
n
d S
c
hulz
Fix clang-tidy warnings for cla
n
g 7
commit
|
commitdiff
|
tree
2018-09-20
Mark A
b
raham
Update
t
o test wi
t
h clang-7
commit
|
commitdiff
|
tree
2018-09-20
Berk
H
ess
Change
p
ull buf
f
ers to std::vector
commit
|
commitdiff
|
tree
2018-09-18
B
erk He
s
s
Int
r
oduce e
x
tractIL
i
sts
help
e
r function
commit
|
commitdiff
|
tree
2018-09-18
M
ark Abraham
Se
p
arated partitioning and d
l
b
c
o
de within domdec
commit
|
commitdiff
|
tree
2018-09-18
P
a
s
c
al
Merz
Introduce
s
top handler
commit
|
commitdiff
|
tree
2018-09-18
Pascal Merz
Introduce
checkpo
i
nt
han
d
ler
commit
|
commitdiff
|
tree
2018-09-18
Pas
c
al Merz
Introduce reset hand
l
er
commit
|
commitdiff
|
tree
2018-09-18
M
a
r
k
A
braha
m
Add
not_n
u
l
l
f
rom GSL
commit
|
commitdiff
|
tree
2018-09-18
Roland Schulz
Fix bitm
a
sk pri
n
ting
commit
|
commitdiff
|
tree
2018-09-17
M
.
Eric
I
rrg
a
ng
Framework in which to build gmx
a
p
i
.
commit
|
commitdiff
|
tree
2018-09-17
Paul Bauer
Prope
r
ly initialize idef i
n
topo
l
o
g
ies
commit
|
commitdiff
|
tree
2018-09-17
Berk Hess
Mov
e
ifu
n
c stu
f
f from
i
def
.
h to ifunc
.
h
commit
|
commitdiff
|
tree
2018-09-17
Kevi
n
Boyd
Added basic tests fo
r
g
m
x msd
commit
|
commitdiff
|
tree
2018-09-16
Joe Jordan
Move vari
a
bles around in p
d
b2gmx
commit
|
commitdiff
|
tree
2018-09-14
M
.
Eric Irrgang
Rearrange md
r
u
n
/
r
unner
.
h
commit
|
commitdiff
|
tree
2018-09-14
Paul Bau
e
r
Introduce gm
x
r
eport-
m
ethods
commit
|
commitdiff
|
tree
2018-09-13
B
erk
Hess
Add C++ version of t_ilist
commit
|
commitdiff
|
tree
2018-09-12
Berk
Hess
Convert vsi
t
e struct
s
t
o C++
commit
|
commitdiff
|
tree
2018-09-12
M
.
Eric Irrgang
Simplify ad
d
_su
f
fix_to_output
_
n
ames()
commit
|
commitdiff
|
tree
2018-09-12
Roland
Schulz
Remove cplu
s
cplus i
f
def
s
commit
|
commitdiff
|
tree
2018-09-12
Rolan
d
S
chulz
Fix cla
n
g-t
i
dy warnin
g
s for OCL
commit
|
commitdiff
|
tree
2018-09-12
Berk Hess
C
o
nvert DD gmx_r
e
verse_t
o
p_t to C++
commit
|
commitdiff
|
tree
2018-09-11
Mark Abraham
Repla
c
e C-
s
tyle l
i
brary file hand
l
ing with RAI
I
approache
s
commit
|
commitdiff
|
tree
2018-09-11
M
a
rk Abraham
Improve DD logging
commit
|
commitdiff
|
tree
2018-09-11
Roland Sch
u
lz
Compi
l
e
n
on
b
onded kernels
a
s C+
+
commit
|
commitdiff
|
tree
2018-09-11
David van der Spoel
Ad
d
ed
option
t
o gmx
nmeig
t
o
print ZP
E
.
commit
|
commitdiff
|
tree
2018-09-11
Mark A
b
raham
R
e
place re
a
d
C
o
nform
a
t
i
on with TopologyInformation
commit
|
commitdiff
|
tree
2018-09-11
Pascal Merz
Added
trivial const qualifiers
commit
|
commitdiff
|
tree
2018-09-11
Pascal
M
erz
Initiali
z
e
to
t
al_vir
and
p
res i
n
init_md
commit
|
commitdiff
|
tree
2018-09-10
Rolan
d
S
c
hulz
Replace roun
d
ing
usi
n
g int(x+0
.
5)
with round
T
o
I
nt
commit
|
commitdiff
|
tree
2018-09-10
Roland Schulz
Add roundT
o
Int
commit
|
commitdiff
|
tree
2018-09-09
Mark
Abraham
Change TopologyInformation i
m
plementation
commit
|
commitdiff
|
tree
2018-09-09
Paul Bauer
Remov
e
mac
r
o
for g
r
o
u
p
typ
e
in topol
o
gy
commit
|
commitdiff
|
tree
2018-09-07
Mark Abraham
Fix gro
m
pp memor
y
leak
s
commit
|
commitdiff
|
tree
2018-09-07
Rol
a
nd Schulz
c
l
ang-
t
idy: override
commit
|
commitdiff
|
tree
2018-09-07
M
a
gnus Lundborg
Check
q p
e
rturbat
i
on
when PME on
GPU is tes
t
ed
commit
|
commitdiff
|
tree
2018-09-06
Rola
n
d Schulz
Ho
s
tAl
l
o
c
ator
:
R
e
m
ove
u
nnecessary
template
commit
|
commitdiff
|
tree
2018-09-06
Rol
a
nd S
c
hulz
Remov
e
pin/unpin from H
o
stAl
l
ocator
commit
|
commitdiff
|
tree
2018-09-05
Paul Bauer
Changes to documentation b
u
ild scri
p
t
commit
|
commitdiff
|
tree
2018-08-30
Paul Bauer
M
ore fixes from clang-
t
idy-7
commit
|
commitdiff
|
tree
2018-08-30
Chri
s
tian Blau
Sto
r
e ess
e
ntial dynamics parameters as vecto
r
s in
s
tead
.
.
.
commit
|
commitdiff
|
tree
2018-08-30
M
a
rk Ab
r
aha
m
Update
test
i
ng matrices fo
r
cov
e
r
a
ge and speed
commit
|
commitdiff
|
tree
2018-08-29
Ma
r
k Abra
h
a
m
Merg
e
bra
n
ch release-2018
commit
|
commitdiff
|
tree
2018-08-29
Ber
k
He
s
s
Re
f
actor wall potential calc
u
la
t
i
o
n
commit
|
commitdiff
|
tree
2018-08-29
Roland Schulz
U
s
e more cons
t
in har
d
w
a
retopology
commit
|
commitdiff
|
tree
2018-08-29
Roland Schulz
Fi
x
clang-t
i
dy b
u
ild wit
h
libstdc++ >
=
7
commit
|
commitdiff
|
tree
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