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Remove macros in utility/tests/arrayref
2018-08-20
Roland Schulz
Remove macr
o
s
in util
i
ty/tests/arrayref
commit
|
commitdiff
|
tree
2018-07-02
Mark Abraham
R
e
mo
v
e some pie
c
es fr
o
m forc
e
rec
.
h
commit
|
commitdiff
|
tree
2018-07-02
Berk Hess
Fix recent bug with 2D/
3
D DLB
commit
|
commitdiff
|
tree
2018-06-28
Berk Hess
Ren
a
m
e
atomGro
u
ps in g
m
x
_domdec_t to atomGroupi
n
g
commit
|
commitdiff
|
tree
2018-06-27
Berk H
e
ss
B
a
se vacuum DD on atom coo
r
din
a
tes
commit
|
commitdiff
|
tree
2018-06-27
B
e
rk H
e
ss
Co
r
rect DD
zone size loo
p
b
ound
commit
|
commitdiff
|
tree
2018-06-25
Mark Abr
a
ham
Test both int
e
rn
a
l and external clFFT b
u
ild in Jenkins
commit
|
commitdiff
|
tree
2018-06-25
Ma
r
k Abrah
a
m
Fix unused variable warnings
commit
|
commitdiff
|
tree
2018-06-14
Kevin Boyd
Ch
a
nged doc
u
mentatio
n
on c
o
mmon errors dur
i
ng minimization
commit
|
commitdiff
|
tree
2018-06-14
Be
r
k
Hess
M
inimization
n
ow detects infini
t
e forc
e
s
commit
|
commitdiff
|
tree
2018-06-05
Mark Abraham
Separa
t
e fle
x
i
b
le const
r
ain
t
counting
commit
|
commitdiff
|
tree
2018-06-04
Mark Abraha
m
R
emove redundant shel
l
-
c
ode fatal er
r
ors
commit
|
commitdiff
|
tree
2018-06-04
B
e
r
k Hess
F
ix se
g
v
i
n AWH error m
e
ssage
commit
|
commitdiff
|
tree
2018-05-24
Mark Abraham
Mo
v
e respo
n
sibility for bonded threading decom
p
osition
commit
|
commitdiff
|
tree
2018-05-24
B
erk Hess
Ch
a
nge nbs in
n
bv
to std::unique
commit
|
commitdiff
|
tree
2018-05-24
Berk He
s
s
C
o
nvert gmx_do
m
dec_master_t
to C++
commit
|
commitdiff
|
tree
2018-05-18
Berk
Hess
Clean up in nbnxn_grid
.
c
p
p
commit
|
commitdiff
|
tree
2018-05-15
B
e
rk Hess
Clean up
P
ME doma
i
n count pa
s
s
ing
commit
|
commitdiff
|
tree
2018-05-03
B
erk Hess
Enable SIMD v
e
rsion o
f
update
commit
|
commitdiff
|
tree
2018-04-24
Berk Hess
Fix index
i
ng
i
ssue in the
p
ull code
commit
|
commitdiff
|
tree
2018-04-03
B
e
r
k He
s
s
Change warn
i
np fi
l
enm to std::stri
n
g
commit
|
commitdiff
|
tree
2018-04-03
Ber
k
Hess
D
o
not calcula
t
e
C
O
M
for pull gro
u
p
0
commit
|
commitdiff
|
tree
2018-03-20
Ber
k
Hess
Fix gmx dump AWH formatting i
s
s
u
e
commit
|
commitdiff
|
tree
2018-03-20
Aleksei I
u
pinov
Cl
a
rify the m
d
run GP
U
o
p
tions docs
commit
|
commitdiff
|
tree
2018-03-16
Ale
k
sei I
u
p
inov
Restore th
e
lo
s
t mc_te
m
p check in grompp
commit
|
commitdiff
|
tree
2018-03-15
Berk He
s
s
Fix virial with exter
n
al pu
l
l
potential and
MPI
commit
|
commitdiff
|
tree
2018-03-14
Berk Hess
Fix
CO
M
p
u
lling with e
x
ternal potential
w
ith #ranks>32
commit
|
commitdiff
|
tree
2018-03-14
Ber
k
H
ess
Fix pull bug with geometry=dir
e
ct
i
on-periodic
commit
|
commitdiff
|
tree
2018-03-07
Berk Hess
F
ix memory lea
k
in PME
commit
|
commitdiff
|
tree
2018-03-05
Berk
Hes
s
Work around gcc bug with
g
ro
u
p ker
n
el tables
commit
|
commitdiff
|
tree
2018-03-05
B
e
rk Hess
Leave nullptr opt i
n
t_
f
ilenm
commit
|
commitdiff
|
tree
2018-03-02
Ber
k
He
s
s
F
ix cppcheck
w
arning
commit
|
commitdiff
|
tree
2018-03-02
Berk Hess
Fix
A
W
H
b
ias-sha
r
ing
with parallel
s
imulation
commit
|
commitdiff
|
tree
2018-03-01
B
e
rk Hess
Fix mdrun multisim with separate P
M
E
ra
n
ks
commit
|
commitdiff
|
tree
2018-02-22
Berk Hes
s
Simplify mdrun
t
M
P
I thread spawning
commit
|
commitdiff
|
tree
2018-02-19
Mark Abraham
R
e
move cycle
s
u
pp
r
ession
commit
|
commitdiff
|
tree
2018-02-19
Mark Abraham
Disallowed change o
f
ens
e
mble for checkpoi
n
t restart
commit
|
commitdiff
|
tree
2018-02-14
Ma
r
k Abraham
Fix
bug in ch
e
ckpoint error checking
commit
|
commitdiff
|
tree
2018-02-12
Szilárd Páll
Remove sin
g
le/m
u
lti
c
ompilat
i
o
n
unit switching logi
c
commit
|
commitdiff
|
tree
2018-02-12
Szilárd Pá
l
l
R
e
move texture reference support in the CUDA
commit
|
commitdiff
|
tree
2018-02-08
B
erk
He
s
s
Al
l
ow b
o
n
d
s
with d
i
stance=0
commit
|
commitdiff
|
tree
2018-02-06
Alekse
i
Iupinov
O
nly set
u
p Ew
a
ld in the generic group k
e
rnel if it
.
.
.
commit
|
commitdiff
|
tree
2018-02-05
Berk Hess
Set c
u
to
f
f modi
f
iers in
f
orcer
e
c
commit
|
commitdiff
|
tree
2018-02-05
Be
r
k Hess
Fix asse
r
tion fail
u
re in TPI
commit
|
commitdiff
|
tree
2018-01-30
Mark
A
braha
m
R
e
place
m
acros
fo
r
m
ult
i
-sim
commit
|
commitdiff
|
tree
2018-01-18
Al
e
ksei Iupinov
Got rid of ma
n
ual memo
r
y management in
the PME
o
verlap
.
.
.
commit
|
commitdiff
|
tree
2018-01-18
Aleks
e
i Iupinov
Re-ena
b
le multi-rank PME tests
(
with
t
h
e
file rac
e
.
.
.
commit
|
commitdiff
|
tree
2018-01-18
Berk Hess
Add c
h
eck
i
n gromp
p
to avoid
a
ssertion f
a
il
u
re
commit
|
commitdiff
|
tree
2018-01-17
Be
r
k Hess
Repl
a
ce st
d
err prin
t
s
i
n
file
n
m
.
cpp by
as
s
erts
commit
|
commitdiff
|
tree
2018-01-16
Berk
Hess
Remove
t
u
m
blin
g
ice-cube warning with SD
commit
|
commitdiff
|
tree
2018-01-12
S
z
ilá
r
d
P
á
l
l
Call GPU
p
rofi
l
er reset
o
n separate PM
E
ra
n
ks
commit
|
commitdiff
|
tree
2018-01-09
Berk Hes
s
Rew
o
rd
CPU
/
G
PU im
b
alance not
e
s
commit
|
commitdiff
|
tree
2018-01-09
M
a
rk
A
b
r
aham
Deactivate
au
t
oselect of PM
E
on GPU on separate rank
commit
|
commitdiff
|
tree
2018-01-08
Berk
He
s
s
Fix triclinic domain
d
ecomposition bug
commit
|
commitdiff
|
tree
2017-12-19
Berk
He
s
s
Make accelera
t
ion corre
c
tion VCM mod
e
work
commit
|
commitdiff
|
tree
2017-12-14
Berk Hess
Req
u
ire -ntmpi
w
it
h
setting
-ntomp with GPUs
commit
|
commitdiff
|
tree
2017-12-11
Paul Bau
e
r
Disall
o
w
c
om
b
i
n
a
t
ion of
P
ME-user an
d
verlet
c
utof
f
commit
|
commitdiff
|
tree
2017-12-06
A
leksei Iupi
n
ov
Provide dum
m
y
initialization to si
l
e
n
ce a warning
commit
|
commitdiff
|
tree
2017-12-04
B
e
rk Hess
Fix
p
me gath
e
r in doub
l
e with
A
VX(2)_128
commit
|
commitdiff
|
tree
2017-12-04
Aleksei Iupinov
Reformulat
e
P
M
E solving tests t
o
le
r
ances
commit
|
commitdiff
|
tree
2017-12-04
Berk He
s
s
M
e
rge "Merge bran
c
h release-2016 into
r
elea
s
e-2018
.
.
.
commit
|
commitdiff
|
tree
2017-12-04
Berk Hes
s
F
ixed initial temperatur
e
re
p
o
r
ting
commit
|
commitdiff
|
tree
2017-12-04
Mark
A
brah
a
m
F
i
x
unused variab
l
es in C
P
U pruni
n
g
kerne
l
s
commit
|
commitdiff
|
tree
2017-11-30
Viveca Li
n
dah
l
C
o
r
rect AWH inpu
t
fi
l
e name
in documentation
commit
|
commitdiff
|
tree
2017-11-28
Berk H
e
ss
Update d
o
cumention of Nose-Hoover o
u
tput
commit
|
commitdiff
|
tree
2017-11-28
Berk H
e
s
s
Ext
e
n
d
grompp missing en
e
rgy t
e
rm message
commit
|
commitdiff
|
tree
2017-11-27
Berk Hess
Fix PME GPU with walls
commit
|
commitdiff
|
tree
2017-11-25
Ber
k
Hess
Fix compil
e
r warnin
g
without MP
I
commit
|
commitdiff
|
tree
2017-11-24
Berk He
s
s
S
p
eed
up nbnxn buffer
c
lea
r
ing
commit
|
commitdiff
|
tree
2017-11-23
B
erk Hess
Update note i
n
manual on
SD
commit
|
commitdiff
|
tree
2017-11-23
Be
r
k Hess
Corre
c
t PME G
P
U ti
m
ing n
a
ming
commit
|
commitdiff
|
tree
2017-11-21
Mark
Abraham
Use
m
uc
h
le
s
s PaddedRVecVecto
r
and mor
e
ArrayRef of
.
.
.
commit
|
commitdiff
|
tree
2017-11-10
Berk
Hess
Fix genion c
h
arge su
m
matio
n
acc
u
racy
commit
|
commitdiff
|
tree
2017-11-10
Roland Schul
z
Rename lo
a
d1D
u
alHsimd to loadU
1
DualHs
i
md
commit
|
commitdiff
|
tree
2017-11-10
Roland Sc
h
ulz
A
V
X: Imp
r
ov
e
loa
d
1DualHsimd
commit
|
commitdiff
|
tree
2017-11-02
Berk
Hess
Fix Ekin
a
t step 0 with COM removal
commit
|
commitdiff
|
tree
2017-11-02
B
e
rk Hess
Add
missing E
w
ald
correct
i
on for pme-u
s
e
r
commit
|
commitdiff
|
tree
2017-10-30
M
a
rk Abrah
a
m
Fix
a
n
d update h
w
_
info
commit
|
commitdiff
|
tree
2017-10-29
Berk H
e
s
s
R
e
move incorrect comment f
o
r
CHARMM tips3p
commit
|
commitdiff
|
tree
2017-10-26
S
z
ilárd Páll
Reorganize PME GPU launch
commit
|
commitdiff
|
tree
2017-10-24
Berk Hess
Fi
x
gm
x
check f
o
r t
p
rs with differ
e
nt #atoms
commit
|
commitdiff
|
tree
2017-10-24
Aleksei Iupinov
Mo
v
e
commrec du
t
y c
h
e
c
kin
g
into si
m
ple
ge
t
ter
s
commit
|
commitdiff
|
tree
2017-10-23
Berk Hess
F
i
x
incorr
e
ct
dV/dlambda
f
o
r w
a
lls
commit
|
commitdiff
|
tree
2017-10-23
Dav
i
d van der Spoel
Spl
i
t off the
N
M
R related anal
y
ses fro
m
gmx energ
y
.
commit
|
commitdiff
|
tree
2017-10-21
Berk Hess
Merge "Merge branch
r
elea
s
e
-2016"
commit
|
commitdiff
|
tree
2017-10-18
B
erk Hess
Mad
e
CUDA
P
ME texture ref
e
rence con
d
iti
o
nal
commit
|
commitdiff
|
tree
2017-10-13
Roland Schul
z
Replace al
l
ConstArrayRef with ArrayR
e
f
<c
o
n
s
t
T>
commit
|
commitdiff
|
tree
2017-10-13
Magn
u
s
Lundbor
g
Do not incl
u
d
e
headers related to Ob
s
e
r
vablesHistory
commit
|
commitdiff
|
tree
2017-10-13
Mark Abr
a
h
am
Fix cpuinfo
on clang +
non-x8
6
commit
|
commitdiff
|
tree
2017-10-12
Aleks
e
i I
u
pinov
Revert
"
Drop N
B
_ from GM
X
_CUDA_NB_SINGLE_C
O
M
PILATION_UNIT
.
.
.
commit
|
commitdiff
|
tree
2017-10-12
Ber
k
Hess
S
i
mplify virial handling
commit
|
commitdiff
|
tree
2017-10-06
Berk Hess
F
ix max_size()
i
n allo
c
ator
.
h
commit
|
commitdiff
|
tree
2017-10-05
Sz
i
lárd Pá
l
l
R
e
factor sc
a
l
ed bo
x
handling for PME/E
w
ald
commit
|
commitdiff
|
tree
2017-10-05
M
a
r
k
A
braham
C
o
nt
i
nue remov
i
ng -
n
b gpu_cpu
commit
|
commitdiff
|
tree
2017-10-04
Roland Schulz
Allow n
o
n-const access for c
o
nst A
r
r
a
yRef
commit
|
commitdiff
|
tree
2017-10-04
B
e
rk Hess
Remove a forc
e
buffer argument from IForcePro
v
ide
r
commit
|
commitdiff
|
tree
2017-10-03
Aleks
e
i Iupin
o
v
Te
m
plate/m
o
v
e
CUDA textur
e
cl
e
anup
c
ode f
r
o
m
NB CUDA
.
.
.
commit
|
commitdiff
|
tree
2017-09-28
Szilárd
Páll
Correct mis
p
laced CUDA timi
n
g eve
n
t record
commit
|
commitdiff
|
tree
2017-09-28
tomas
k
u
bar
QM/MM: remove optimization
a
nd trans
.
state search
commit
|
commitdiff
|
tree
2017-09-26
Szilárd Pá
l
l
R
e
name GPU launch/wait cyc
l
e
counters
commit
|
commitdiff
|
tree
next