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OCL: Add const to function arguments
2018-10-08
Rola
n
d
Schulz
O
CL: Add
c
onst to function ar
g
uments
commit
|
commitdiff
|
tree
2018-10-08
R
oland Schu
l
z
A
dd
O
CL kerne
l
target
commit
|
commitdiff
|
tree
2018-10-08
Mark Abraham
Dis
a
ble FPE
e
x
plicitly
f
o
r TPI
fo
r
c
e
c
a
lc
u
lation
commit
|
commitdiff
|
tree
2018-10-08
Szilárd Páll
Replace some
N
U
LL
w
ith nullptr in CUDA code
commit
|
commitdiff
|
tree
2018-10-08
Mark Abrah
a
m
Implement PaddedVector
commit
|
commitdiff
|
tree
2018-10-08
Paul Bauer
Worka
r
ound for ICC postsubmit bug
commit
|
commitdiff
|
tree
2018-10-08
Mark Abraham
More upda
t
es to test matrix
commit
|
commitdiff
|
tree
2018-10-08
Mark Abr
a
ham
Fix mak
e
t
es
t
commit
|
commitdiff
|
tree
2018-10-07
Mar
k
A
b
raham
Test with gcc 8 and
c
uda 10
commit
|
commitdiff
|
tree
2018-10-05
Mark
A
braham
Ch
e
ck l
o
g and other files differently during appending
.
.
.
commit
|
commitdiff
|
tree
2018-10-05
Berk Hess
Add update
g
roups t
o
D
D atom displacement
commit
|
commitdiff
|
tree
2018-10-05
Mark A
b
raham
Change to test
T
SA
N
w
ith clang and
l
ibomp
commit
|
commitdiff
|
tree
2018-10-05
R
oland
Schulz
OC
L
: Make variables const
commit
|
commitdiff
|
tree
2018-10-05
M
.
Eric Irrgang
A
d
d g
m
xapi::System
.
commit
|
commitdiff
|
tree
2018-10-05
Szilárd Páll
Update
test matrices with
n
e
w
GPU specifie
r
s
commit
|
commitdiff
|
tree
2018-10-04
Berk Hess
Make A
V
X
2
pas
s
T
S
AN
commit
|
commitdiff
|
tree
2018-10-04
Ma
r
k Abraham
Extra
c
t he
l
per functions for prepar
i
ng fo
r
ap
p
endin
g
commit
|
commitdiff
|
tree
2018-10-04
M
ark Abraham
Si
m
p
lify EM u
s
age of m
d
eb
i
n
commit
|
commitdiff
|
tree
2018-10-03
Ma
r
k
A
br
a
h
am
Use fast returns in
m
d5 co
m
putati
o
n
commit
|
commitdiff
|
tree
2018-10-03
Magnu
s
Lun
d
borg
Allow u
s
ing COM o
f
previous step as PB
C
ref
e
ren
c
e
commit
|
commitdiff
|
tree
2018-10-03
Mark Abraham
Ad
d
en
d
-t
o
-end t
e
sts
o
f energy
mini
m
ization
commit
|
commitdiff
|
tree
2018-10-03
Pau
l
Bauer
Disa
b
le GMX
A
PI wh
e
n on
l
y build
i
ng mdrun
commit
|
commitdiff
|
tree
2018-10-03
M
.
Eric Irrgang
Add gmxapi::Context
.
commit
|
commitdiff
|
tree
2018-10-03
M
.
Eric I
r
r
g
ang
Mov
e
m
d
run mainFunc
t
ion to client code
.
commit
|
commitdiff
|
tree
2018-10-03
M
.
E
ric Irrgang
Add
test data for gmxapi
.
commit
|
commitdiff
|
tree
2018-10-03
M
.
Er
i
c Irrgang
Add gmxapi exceptions
.
commit
|
commitdiff
|
tree
2018-10-02
Paul Bau
e
r
Fix include
f
ormatting in gmxapi
commit
|
commitdiff
|
tree
2018-10-02
R
oland Schulz
Us
e
subgroup sh
u
f
fle for red
u
ction
commit
|
commitdiff
|
tree
2018-10-02
Berk
H
ess
Updat
e
DD cutoff
s
fo
r
update gro
u
p
s
commit
|
commitdiff
|
tree
2018-10-02
Mark Abr
a
ham
Reduce
m
d
run tests us
i
ng gr
o
up scheme
commit
|
commitdiff
|
tree
2018-10-01
Ma
r
k Abrah
a
m
Fix gcc-8 w
a
rnings
a
bout strings
commit
|
commitdiff
|
tree
2018-10-01
Paul Bauer
Change get_atom_index to ret
u
rn i
n
t
commit
|
commitdiff
|
tree
2018-10-01
Mark Abraham
Add relea
s
e notes for removing
n
on-re
p
roducibl
e
aspects
commit
|
commitdiff
|
tree
2018-10-01
Mark Abraham
Te
s
ts fo
r
md5
compu
t
ation on ope
n
f
i
les
commit
|
commitdiff
|
tree
2018-09-29
Mark Abraham
Sto
p
ICC ICE
commit
|
commitdiff
|
tree
2018-09-29
Berk Hess
Add
U
pd
a
teGroup
s
Cog to DD
commit
|
commitdiff
|
tree
2018-09-28
Mark Abraham
Use more de
f
a
u
lt initiali
z
ation
o
f
md
r
un
s
tructs
commit
|
commitdiff
|
tree
2018-09-28
Mark Abr
a
ham
Make some symbols in gmxpre-config
.
h
a
l
w
a
ys defined
commit
|
commitdiff
|
tree
2018-09-27
Kevin Boyd
Reduc
e
preproce
s
sor
d
e
pendency
i
n resource
d
ivision
.
cpp
commit
|
commitdiff
|
tree
2018-09-26
Berk Hess
Extract set
t
l
e t
e
st water
c
o
o
rdinates
commit
|
commitdiff
|
tree
2018-09-26
Magnus Lundborg
Added pu
l
lCheckPb
c
W
i
thinG
r
oup() to check one group
commit
|
commitdiff
|
tree
2018-09-26
M
ar
k
Abraham
Clarify distinct paths for mdrun
log file handl
i
n
g
commit
|
commitdiff
|
tree
2018-09-25
B
e
rk He
s
s
Add UpdateGroupsCog c
l
ass
commit
|
commitdiff
|
tree
2018-09-25
Pasca
l
Me
r
z
Remove obsol
e
te braces
i
n do_md()
commit
|
commitdiff
|
tree
2018-09-25
Pascal Merz
Remove
r
erun
f
rom do_md
commit
|
commitdiff
|
tree
2018-09-24
M
.
Eric Irrgang
Fix
g
m
xapi::Versio
n
test reg
r
ession
.
commit
|
commitdiff
|
tree
2018-09-24
B
e
rk Hess
Fix performance
r
epor
t
when init_s
t
ep!=0
commit
|
commitdiff
|
tree
2018-09-24
Mark Abrah
a
m
F
ix
D
o
xyge
n
links
commit
|
commitdiff
|
tree
2018-09-23
Mark A
b
ra
h
am
L
e
ak
less from gromppp wi
t
h c
m
ap
commit
|
commitdiff
|
tree
2018-09-22
Berk
Hess
Add upd
a
te gr
o
up
s
boolean to
DD
commit
|
commitdiff
|
tree
2018-09-22
Berk He
s
s
Rename DD constraint
booleans
commit
|
commitdiff
|
tree
2018-09-22
Ber
k
Hess
Add update groups
commit
|
commitdiff
|
tree
2018-09-21
Szilár
d
Páll
Bump test timeout only for OpenCL in
t
egratio
n
tests
commit
|
commitdiff
|
tree
2018-09-21
Rol
a
n
d
Schulz
Fix cla
n
g-tidy warnings for
c
l
ang 7
commit
|
commitdiff
|
tree
2018-09-20
M
a
rk Abraham
Update
to t
e
st with clang
-
7
commit
|
commitdiff
|
tree
2018-09-20
Berk Hess
C
h
ange pull buf
f
ers t
o
std::vec
t
o
r
commit
|
commitdiff
|
tree
2018-09-18
Berk Hess
I
nt
r
oduce e
x
tractILists helper
function
commit
|
commitdiff
|
tree
2018-09-18
Mark Abraham
Separated parti
t
ion
i
ng a
n
d dlb code within dom
d
ec
commit
|
commitdiff
|
tree
2018-09-18
Pascal Merz
I
ntro
d
uce
st
o
p h
a
ndler
commit
|
commitdiff
|
tree
2018-09-18
Pascal
M
e
rz
Introduce chec
k
point handler
commit
|
commitdiff
|
tree
2018-09-18
Pa
s
cal Merz
Introduce reset
h
andler
commit
|
commitdiff
|
tree
2018-09-18
Mark Abraham
A
dd n
o
t_null from GSL
commit
|
commitdiff
|
tree
2018-09-18
Roland
Schulz
Fix bitmask print
i
ng
commit
|
commitdiff
|
tree
2018-09-17
M
.
Eric
I
r
rgang
Framework
i
n which
t
o build
g
mxap
i
.
commit
|
commitdiff
|
tree
2018-09-17
Paul Bauer
Properly initi
a
lize idef in topologies
commit
|
commitdiff
|
tree
2018-09-17
Berk Hess
Move ifunc st
u
ff from idef
.
h to ifunc
.
h
commit
|
commitdiff
|
tree
2018-09-17
K
e
vin
B
oyd
A
d
ded basic
t
ests fo
r
g
mx msd
commit
|
commitdiff
|
tree
2018-09-16
Joe Jor
d
a
n
Move va
r
iables around in pd
b
2gm
x
commit
|
commitdiff
|
tree
2018-09-14
M
.
Eric Irrgang
Rearrang
e
mdrun/r
u
nner
.
h
commit
|
commitdiff
|
tree
2018-09-14
P
aul Bauer
Int
r
oduce gmx report
-
methods
commit
|
commitdiff
|
tree
2018-09-13
Berk Hes
s
A
dd C++
version of t_ilist
commit
|
commitdiff
|
tree
2018-09-12
Berk Hess
Con
v
ert vsite str
u
cts t
o
C
+
+
commit
|
commitdiff
|
tree
2018-09-12
M
.
Eric Irrgang
S
i
mplify add_suffix_to_outpu
t
_nam
e
s()
commit
|
commitdiff
|
tree
2018-09-12
Roland Schulz
R
emove cplus
c
plus ifdefs
commit
|
commitdiff
|
tree
2018-09-12
Roland Schu
l
z
Fix clan
g
-tidy warning
s
for
O
C
L
commit
|
commitdiff
|
tree
2018-09-12
Be
r
k Hess
Co
n
vert DD
g
mx_re
v
erse_top_t to C
+
+
commit
|
commitdiff
|
tree
2018-09-11
Mar
k
Abraham
Re
p
l
ace C-sty
l
e
li
b
rary file handling with R
A
II appr
o
aches
commit
|
commitdiff
|
tree
2018-09-11
Ma
r
k Abraham
I
mprove DD loggin
g
commit
|
commitdiff
|
tree
2018-09-11
R
o
land
S
c
hulz
Compile nonbonded
k
er
n
els as C+
+
commit
|
commitdiff
|
tree
2018-09-11
Dav
i
d van der Spoel
Ad
d
ed o
p
tion to gmx nme
i
g to print ZPE
.
commit
|
commitdiff
|
tree
2018-09-11
Mark Abraham
Replace read
C
onf
o
rmation with Topol
o
gyInfor
m
ation
commit
|
commitdiff
|
tree
2018-09-11
Pascal Merz
Added trivial
c
onst q
u
alifiers
commit
|
commitdiff
|
tree
2018-09-11
Pascal Merz
Initialize
t
otal_vir and
p
res i
n
init_md
commit
|
commitdiff
|
tree
2018-09-10
Rol
a
nd Schulz
Re
p
l
a
c
e
r
ounding
u
s
i
ng
int(x+0
.
5) w
i
th round
T
oInt
commit
|
commitdiff
|
tree
2018-09-10
Ro
l
and Schulz
Add ro
u
ndToInt
commit
|
commitdiff
|
tree
2018-09-09
M
a
rk Abrah
a
m
Cha
n
g
e
TopologyInfo
r
mat
i
on implemen
t
ation
commit
|
commitdiff
|
tree
2018-09-09
Paul Bauer
R
e
move macro for gr
o
up type in topology
commit
|
commitdiff
|
tree
2018-09-07
Mark Abra
h
am
Fix grompp
m
emory l
e
aks
commit
|
commitdiff
|
tree
2018-09-07
Roland Schulz
clang-ti
d
y: over
r
ide
commit
|
commitdiff
|
tree
2018-09-07
Magnus Lundbo
r
g
Che
c
k q pertur
b
ation when PME on GPU
is tested
commit
|
commitdiff
|
tree
2018-09-06
Roland Sc
h
ulz
HostAllocator: Re
m
ove unnece
s
sary
t
emplat
e
commit
|
commitdiff
|
tree
2018-09-06
Roland Schulz
R
e
move pin/unpin fr
o
m
H
ostAl
l
ocato
r
commit
|
commitdiff
|
tree
2018-09-05
P
aul B
a
uer
Changes to documentation build script
commit
|
commitdiff
|
tree
2018-08-30
Paul Bau
e
r
Mor
e
fixes from clang-t
i
d
y
-7
commit
|
commitdiff
|
tree
2018-08-30
Chris
t
ian
B
l
a
u
Store ess
e
ntial dynamics
p
arameters as ve
c
tors
i
nstead
.
.
.
commit
|
commitdiff
|
tree
2018-08-30
Ma
r
k Abra
h
a
m
Update
testing matrices for c
o
verage and
speed
commit
|
commitdiff
|
tree
2018-08-29
Ma
r
k Abraham
Me
r
g
e
bra
n
ch re
l
ease-2018
commit
|
commitdiff
|
tree
2018-08-29
B
erk Hess
Refac
t
or
wall potent
i
al c
a
l
c
ulation
commit
|
commitdiff
|
tree
2018-08-29
Roland Schulz
U
s
e more const in hardwareto
p
ology
commit
|
commitdiff
|
tree
2018-08-29
Roland Schulz
Fix clang-t
i
dy build
w
ith libstd
c
++ >= 7
commit
|
commitdiff
|
tree
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