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Continue removing -nb gpu_cpu
2017-10-05
Mark Abraham
Conti
n
ue removing
-
nb
gpu_
c
pu
commit
|
commitdiff
|
tree
2017-10-04
R
ol
a
n
d Schul
z
A
llow non-co
n
st access f
o
r const ArrayRef
commit
|
commitdiff
|
tree
2017-10-04
Berk
H
ess
Remove a force buffer a
r
gumen
t
f
r
o
m IForcePro
v
ider
commit
|
commitdiff
|
tree
2017-10-03
Aleksei Iup
i
nov
Template/mo
v
e CUDA texture clea
n
u
p code fro
m
NB CUDA
.
.
.
commit
|
commitdiff
|
tree
2017-09-28
Szilárd Pá
l
l
Correct mispla
c
ed CUDA timing event record
commit
|
commitdiff
|
tree
2017-09-28
tomaskubar
Q
M
/MM: remove optimization and trans
.
state search
commit
|
commitdiff
|
tree
2017-09-26
S
z
il
á
r
d
Páll
Rename GPU launch/wait cycle cou
n
ters
commit
|
commitdiff
|
tree
2017-09-20
Berk Hess
Change nbnxn indexing to
t
e
mplates
commit
|
commitdiff
|
tree
2017-09-18
Aleksei I
u
pinov
Skip GPU
r
eallo
c
ation o
f
an e
m
p
ty non-local
p
air
l
ist
commit
|
commitdiff
|
tree
2017-09-18
Szi
l
árd Páll
Minor
refa
c
t
o
r
ing of CUDA non-bonded kern
e
ls
commit
|
commitdiff
|
tree
2017-09-14
Berk
H
ess
Fix nbnxn SIMD 2x
N
N PME tabulat
e
d kernel
commit
|
commitdiff
|
tree
2017-09-12
Szilárd Páll
Merge branch 'r
e
lease-2016'
commit
|
commitdiff
|
tree
2017-09-07
Berk Hes
s
Fix FEP state with rerun
commit
|
commitdiff
|
tree
2017-09-01
Berk He
s
s
Fix
m
dr
u
n
-
nb option pointer
commit
|
commitdiff
|
tree
2017-08-29
Aleksei Iu
p
i
n
o
v
Fix typ
o
commit
|
commitdiff
|
tree
2017-08-29
Szilárd Páll
Av
o
id divisi
o
n by zero is pru
n
ing part
calcula
t
i
on
commit
|
commitdiff
|
tree
2017-08-29
Aleks
e
i Iupinov
A
dj
u
st PM
E
LJ s
o
lver test in
p
ut coefficient
commit
|
commitdiff
|
tree
2017-08-23
M
a
r
k Abraham
S
t
o
pped
checkp
o
int i
n
f
l
u
encing parallel
i
sm
s
e
t
u
p
commit
|
commitdiff
|
tree
2017-08-12
Be
r
k Hess
Remove loop over all ato
m
s in init_md
a
t
oms
commit
|
commitdiff
|
tree
2017-07-25
Berk Hess
Fix bu
g
s with orient
a
tion restraints
commit
|
commitdiff
|
tree
2017-07-04
Berk Hess
Unify nb
n
x
n
ke
r
nel d
i
spatchers
commit
|
commitdiff
|
tree
2017-06-20
Szil
á
rd Páll
Re-enable acci
d
en
t
all
y
l
ost
D
D warni
n
g
commit
|
commitdiff
|
tree
2017-06-20
Szilárd Pá
l
l
Re
f
actoring + clarification
of
DLB state handling
commit
|
commitdiff
|
tree
2017-06-17
Berk Hess
A
d
d tolerance to calc_
v
erletbu
f
test
commit
|
commitdiff
|
tree
2017-06-12
Berk H
e
ss
Fix nu
l
l pointer print in
DD
commit
|
commitdiff
|
tree
2017-06-10
Berk Hess
Put replica e
x
change
p
aramet
e
r
s
in a
st
r
uct
commit
|
commitdiff
|
tree
2017-06-02
B
erk
Hess
Fi
x
in
i
tial temperatu
r
e
r
eporting
commit
|
commitdiff
|
tree
2017-05-26
B
erk
H
ess
I
mprove Verlet buffer constrai
n
t
est
i
mate
commit
|
commitdiff
|
tree
2017-05-16
Be
r
k He
s
s
F
i
x c
o
nfout
.
gro wi
t
h
e
nergy
minimi
z
ation
commit
|
commitdiff
|
tree
2017-05-15
Berk Hess
Fix LJP
M
E + s
w
itch
gro
m
pp
e
r
r
or
commit
|
commitdiff
|
tree
2017-04-21
B
erk Hess
Fi
x
bugs
in do
u
bl
e
AVX
(
2)_256
S
imd
4
commit
|
commitdiff
|
tree
2017-04-03
Mark Abraham
Remov
e
do_pbc
_
f
i
r
st
commit
|
commitdiff
|
tree
2017-03-16
B
e
rk Hess
Replace inst
a
nce of group by coord in p
u
ll mdp docs
commit
|
commitdiff
|
tree
2017-03-14
Berk He
s
s
M
ake gr
o
mpp -r obligato
r
y with posres
commit
|
commitdiff
|
tree
2017-03-13
M
a
rk
A
braham
T
e
s
ts for grompp -f -po
commit
|
commitdiff
|
tree
2017-03-03
Aleks
e
i
Iupinov
Remove outdated CUD
A
version che
c
k
commit
|
commitdiff
|
tree
2017-02-02
Berk
H
ess
R
e
ally fix array of complex in cross_corr
commit
|
commitdiff
|
tree
2017-02-02
David van der Spoel
On
l
y print all
d
angling atoms with grompp -v
commit
|
commitdiff
|
tree
2017-01-20
Roland Schul
z
Fix mis
s
i
n
g break
i
n sw
i
t
ch
commit
|
commitdiff
|
tree
2017-01-20
Berk Hess
Only predict shells with velocities
commit
|
commitdiff
|
tree
2017-01-17
Berk Hess
Correct assert on p
m
e-or
d
er
commit
|
commitdiff
|
tree
2016-12-14
Berk Hess
Add bo
n
de
d
#threa
d
runtime check
commit
|
commitdiff
|
tree
2016-12-09
Mark Abraha
m
Fix logi
c
of TRR
r
ead
i
ng
commit
|
commitdiff
|
tree
2016-11-23
Berk H
e
ss
Convert energyhistory_t to use std::v
e
ctor
commit
|
commitdiff
|
tree
2016-11-23
Berk Hess
Us
e
templating in checkpoint
.
cpp
commit
|
commitdiff
|
tree
2016-11-01
Ber
k
H
e
s
s
Fix ti
m
e
l
a
b
el print in gmx van
h
o
v
e
commit
|
commitdiff
|
tree
2016-10-15
Berk H
e
ss
M
o
v
e energyhistory_
t
o
ut of t_state
commit
|
commitdiff
|
tree
2016-10-13
Te
e
mu M
u
rtola
U
se gmx_m
t
op
_
t in selections
,
part 2
commit
|
commitdiff
|
tree
2016-10-13
B
e
rk Hess
Extend
mtop_lookup
.
h
commit
|
commitdiff
|
tree
2016-10-12
Mark Abraham
M
a
ke regressiontests updater
b
uild work for master
.
.
.
commit
|
commitdiff
|
tree
2016-10-12
Berk Hess
Fixed
exceptio
n
in usus
e
d result
commit
|
commitdiff
|
tree
2016-10-12
Be
r
k Hess
Refactor
N
PT energy calc
u
lation
commit
|
commitdiff
|
tree
2016-10-12
B
er
k
Hes
s
Restructure leap-frog i
n
tegr
a
t
ors
commit
|
commitdiff
|
tree
2016-10-11
Berk
Hess
Spe
e
d
up mtop_util at
o
m lookup
commit
|
commitdiff
|
tree
2016-10-10
Aleksei
I
upinov
Fix tr
i
vial PME memory leaks
commit
|
commitdiff
|
tree
2016-10-07
Dav
i
d
v
an
d
er Spoel
Modularize electric field
handling
commit
|
commitdiff
|
tree
2016-10-07
Berk
Hess
C
h
anged fr->
f
_novirsum to
P
a
d
de
d
RVecVect
o
r
commit
|
commitdiff
|
tree
2016-09-16
Berk
Hess
Merge br
a
n
c
h release-2016
commit
|
commitdiff
|
tree
2016-09-13
Berk Hess
Moved expanded ensem
b
le hi
s
tory to pointer
i
n t_
s
tate
commit
|
commitdiff
|
tree
2016-09-06
B
e
rk He
s
s
Fix bug wi
t
h conjugate-g
r
adient and OpenMP
commit
|
commitdiff
|
tree
2016-09-05
Berk Hess
Re-enable flexible constraints
w
it
h
DD
commit
|
commitdiff
|
tree
2016-09-04
Berk Hess
Mer
g
e
branch
release-201
6
commit
|
commitdiff
|
tree
2016-09-03
Berk He
s
s
Clean up PME flags
v
ariable use
commit
|
commitdiff
|
tree
2016-09-02
Berk Hess
Merge
b
ranc
h
release-5-1 into release-2016
commit
|
commitdiff
|
tree
2016-08-24
Berk Hes
s
Fix Ewald surface
+
3DC corr
e
ctions
commit
|
commitdiff
|
tree
2016-08-24
B
e
rk Hess
Merge br
a
nch release
-
5-1 i
n
to rel
e
ase-2016
commit
|
commitdiff
|
tree
2016-08-23
B
e
rk He
s
s
Remove var
i
able p
r
e
c
ision
g
r
o
wr
i
ting
commit
|
commitdiff
|
tree
2016-08-17
Ber
k
He
s
s
Fixed
open
i
ng o
f
wall tabl
e
f
iles
commit
|
commitdiff
|
tree
2016-08-10
B
e
rk He
s
s
Fix deadlock with thr
e
ad-M
P
I
commit
|
commitdiff
|
tree
2016-08-09
Berk
H
ess
F
i
x tw
i
n-
c
uto
f
f for GPU LJ pot-s
w
itch
commit
|
commitdiff
|
tree
2016-07-05
Berk
Hess
Add checks for too much memo
r
y
i
n g_nmeig
commit
|
commitdiff
|
tree
2016-06-20
Berk He
s
s
Increased tpx_incompati
b
le_v
e
rsion
to 30
commit
|
commitdiff
|
tree
2016-06-14
Berk
Hess
Fix OpenCL e
r
ror with
e
m
pty domains
commit
|
commitdiff
|
tree
2016-06-14
Szilárd
Páll
Fix
CUDA
b
u
ild with mult
i
ple
c
ompilatio
n
units
commit
|
commitdiff
|
tree
2016-05-09
Erik
Linda
h
l
I
m
proved de
s
crip
t
ion for GPU/CPU
time
r
a
tio
commit
|
commitdiff
|
tree
2016-04-20
Berk Hess
F
ix pull legend with external
p
ot
e
ntial
commit
|
commitdiff
|
tree
2016-04-14
Berk He
s
s
Add QMMM
c
hecks
commit
|
commitdiff
|
tree
2016-03-31
Berk Hess
Fix in
c
l
ud
e
s
in
readpull
.
c
pp
commit
|
commitdiff
|
tree
2016-03-22
Berk Hess
Make gmx
va
n
hove work without PBC
commit
|
commitdiff
|
tree
2016-03-21
Berk Hess
Mov
e
d pull initializ
a
tion back to
m
drunner
commit
|
commitdiff
|
tree
2016-03-19
Mark Abraham
Fix warning from GCC 6
commit
|
commitdiff
|
tree
2016-03-09
B
e
r
k
Hess
Fix
E
wald 3DC dipole with Verlet scheme
commit
|
commitdiff
|
tree
2016-02-19
Ma
r
k
A
b
ra
h
am
Merg
e
branch release-5-1
commit
|
commitdiff
|
tree
2016-02-17
Ber
k
Hess
R
e
nam
e
d nbnxn s
t
a
tic const
ints
commit
|
commitdiff
|
tree
2016-02-05
Ber
k
Hess
Fix incorrect cmap p
a
rsing
commit
|
commitdiff
|
tree
2016-01-29
Berk Hess
Adde
d
docume
n
t
atio
n
f
o
r
pme
grid
indexi
n
g
commit
|
commitdiff
|
tree
2016-01-29
Berk He
s
s
Fix TPI ignoring P
M
E
m
esh c
o
ntributions
.
commit
|
commitdiff
|
tree
2016-01-29
Berk He
s
s
Update -ntomp_pme
-
npme che
c
k
commit
|
commitdiff
|
tree
2016-01-20
Ansgar Esztermann
Add mi
s
sing
i
nitializa
t
ion in nbnxn_pairlist_t
commit
|
commitdiff
|
tree
2015-12-20
Berk Hess
Merg
e
release-5-1 into
ma
s
ter
commit
|
commitdiff
|
tree
2015-12-19
B
e
rk Hess
Brin
g
perf
o
rman
c
e
estimati
o
n up to date
commit
|
commitdiff
|
tree
2015-12-11
Be
r
k H
e
ss
Fix bug w
i
th
pull grou
p
we
i
ghts
commit
|
commitdiff
|
tree
2015-12-02
B
e
rk
H
es
s
Increase pdb
c
h
a
in ids
to
6
2 in output
commit
|
commitdiff
|
tree
2015-12-01
Berk Hess
Pu
l
l g
r
oup count
for coords stored in tpr
commit
|
commitdiff
|
tree
2015-11-25
Ma
r
k Abra
h
a
m
Fix logi
c
of dd_prin
t
_mi
s
si
n
g
_interactions exit
commit
|
commitdiff
|
tree
2015-11-19
Berk He
s
s
R
emo
v
ed mdr
u
n fatal_erro
r
with P3M-
A
D
commit
|
commitdiff
|
tree
2015-11-18
Berk Hess
Remov
e
d Re
a
ction-Field-nec
commit
|
commitdiff
|
tree
2015-11-11
Berk Hess
Fixe
d
(harmless) fp exception in
w
allcycl
e
_sum
commit
|
commitdiff
|
tree
2015-11-09
Berk He
s
s
Cor
r
ect LINCS dHdl contribution
commit
|
commitdiff
|
tree
2015-11-05
Ved
r
an Mil
e
t
ić
U
p
date
e
xplan
a
tion
o
f
r
e
plica exch
a
nge
output
commit
|
commitdiff
|
tree
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