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Fix COM pulling with external potential with #ranks>32
2018-03-14
B
e
rk Hess
F
ix COM p
u
lling with external p
o
tential wit
h
#ranks>32
commit
|
commitdiff
|
tree
2018-03-14
Berk Hess
Fix
pull bug with geometry=direc
t
ion-periodic
commit
|
commitdiff
|
tree
2018-03-05
B
e
rk Hes
s
Work
a
rou
n
d
gcc bug
w
ith g
r
oup kerne
l
tables
commit
|
commitdiff
|
tree
2018-03-02
Berk Hess
Fix AWH bias-s
h
aring wit
h
parall
e
l
simulation
commit
|
commitdiff
|
tree
2018-03-01
Berk Hess
F
ix m
d
run multisim wit
h
s
e
p
a
r
ate
P
M
E ranks
commit
|
commitdiff
|
tree
2018-02-14
Mark
A
b
raham
F
i
x
b
u
g in check
p
oint error checki
n
g
commit
|
commitdiff
|
tree
2018-02-08
Be
r
k Hess
A
llow bo
n
d
s wit
h
distance=0
commit
|
commitdiff
|
tree
2018-02-06
Ale
k
sei Iupinov
Only
setu
p
Ew
a
ld in
the generi
c
gro
u
p
k
ernel
i
f it
.
.
.
commit
|
commitdiff
|
tree
2018-02-05
B
erk Hes
s
Set cutof
f
m
odifiers in forcerec
commit
|
commitdiff
|
tree
2018-02-05
Berk Hess
F
i
x as
s
ertion fai
l
u
r
e
in TPI
commit
|
commitdiff
|
tree
2018-01-18
Berk Hess
Add check in gr
o
m
p
p to avoid assertion failure
commit
|
commitdiff
|
tree
2018-01-16
B
e
rk Hes
s
Rem
o
ve
tumbling ice-cube warning with
SD
commit
|
commitdiff
|
tree
2018-01-12
Szilárd P
á
ll
Ca
l
l G
P
U prof
i
ler r
e
set on
separate
PME ra
n
ks
commit
|
commitdiff
|
tree
2018-01-09
Berk Hess
Re
w
ord CP
U
/GPU imb
a
lan
c
e notes
commit
|
commitdiff
|
tree
2018-01-09
Mark Abr
a
ham
Deactiv
a
te autoselect of
P
ME on
G
PU
on separ
a
te ran
k
commit
|
commitdiff
|
tree
2018-01-08
Be
r
k Hess
Fix triclinic domain decomposition bug
commit
|
commitdiff
|
tree
2017-12-19
Berk
Hes
s
Make accele
r
ation correction VCM mode work
commit
|
commitdiff
|
tree
2017-12-14
B
e
rk Hess
R
e
q
u
ire -n
t
mpi with
setting -nt
o
m
p with G
P
Us
commit
|
commitdiff
|
tree
2017-12-11
Paul Baue
r
Disallow co
m
bin
a
tio
n
o
f
PME-user
a
nd verlet cutoff
commit
|
commitdiff
|
tree
2017-12-06
Al
e
ksei Iupinov
Pr
o
vide dummy initializatio
n
to si
l
ence a warning
commit
|
commitdiff
|
tree
2017-12-04
Be
r
k H
e
ss
Fi
x
p
me gath
e
r
in do
u
ble
with
AV
X
(2)_128
commit
|
commitdiff
|
tree
2017-12-04
A
le
k
sei Iupinov
Reform
u
late PME solvi
n
g te
s
ts tole
r
a
n
ces
commit
|
commitdiff
|
tree
2017-12-04
Berk Hess
Merge "
M
e
r
g
e
branch release-2016 into re
l
ease-2018
.
.
.
commit
|
commitdiff
|
tree
2017-12-04
Berk Hes
s
Fixe
d
in
i
t
i
al temperature reporting
commit
|
commitdiff
|
tree
2017-12-04
Mark Abraham
Fix unu
s
ed variable
s
in CPU p
r
uning kernels
commit
|
commitdiff
|
tree
2017-11-30
Viveca Lindahl
Correct AWH input file name in d
o
cume
n
tation
commit
|
commitdiff
|
tree
2017-11-28
Berk Hess
Update
d
o
cu
m
ention o
f
Nose-Hoove
r
output
commit
|
commitdiff
|
tree
2017-11-28
B
erk
H
e
ss
Extend
g
ro
m
pp m
i
ssin
g
e
nergy term
m
e
ss
a
ge
commit
|
commitdiff
|
tree
2017-11-27
Berk Hess
F
i
x PME GPU with walls
commit
|
commitdiff
|
tree
2017-11-25
Berk Hess
F
i
x compiler warning without
MPI
commit
|
commitdiff
|
tree
2017-11-24
Berk Hess
Spee
d
up
n
bnxn bu
f
fer clearing
commit
|
commitdiff
|
tree
2017-11-23
Ber
k
Hess
Update
n
ote
i
n
ma
n
ual on SD
commit
|
commitdiff
|
tree
2017-11-23
Berk Hess
C
orrect
PME GPU tim
i
ng naming
commit
|
commitdiff
|
tree
2017-11-21
M
ark A
b
raha
m
Use
much less Padd
e
dRVecV
e
ctor and more ArrayRef o
f
.
.
.
commit
|
commitdiff
|
tree
2017-11-10
Berk Hess
Fix ge
n
ion charge summation accuracy
commit
|
commitdiff
|
tree
2017-11-10
R
oland Schulz
Rename lo
a
d1DualHsimd to loa
d
U1DualHsimd
commit
|
commitdiff
|
tree
2017-11-10
R
o
land Schulz
AVX: Improve load1DualHsimd
commit
|
commitdiff
|
tree
2017-11-02
B
e
rk Hess
Fix
Ekin at
step 0
w
ith COM rem
o
v
a
l
commit
|
commitdiff
|
tree
2017-11-02
Berk
H
ess
A
dd missing Ewald correc
t
ion for pm
e
-
user
commit
|
commitdiff
|
tree
2017-10-30
M
ark Abraham
Fix and update hw_in
f
o
commit
|
commitdiff
|
tree
2017-10-29
Berk Hess
Remove inc
o
rrect
comment for CHARMM ti
p
s
3
p
commit
|
commitdiff
|
tree
2017-10-26
S
z
ilárd Páll
Reorganize PME GPU
la
u
nch
commit
|
commitdiff
|
tree
2017-10-24
Be
r
k Hess
Fi
x
gmx che
c
k fo
r
tprs with differen
t
#atoms
commit
|
commitdiff
|
tree
2017-10-24
A
l
e
k
s
ei Iupinov
Move co
m
m
r
ec du
t
y
checking into simp
l
e gett
e
r
s
commit
|
commitdiff
|
tree
2017-10-23
Berk Hess
Fix incor
r
ect dV/d
l
ambda for walls
commit
|
commitdiff
|
tree
2017-10-23
D
a
vid v
a
n
d
e
r
Spoel
Split off
th
e
NMR related analyses from gmx en
e
rgy
.
commit
|
commitdiff
|
tree
2017-10-21
Berk Hess
Merg
e
"Me
r
ge bra
n
ch r
e
lease-2016"
commit
|
commitdiff
|
tree
2017-10-18
Berk Hess
Made CUDA PM
E
texture ref
e
rence condit
i
onal
commit
|
commitdiff
|
tree
2017-10-13
Roland Schulz
Replace
all Const
A
rrayRef with Ar
r
a
yRef<const
T
>
commit
|
commitdiff
|
tree
2017-10-13
Magnus Lundbo
r
g
Do not in
c
lude hea
d
e
r
s
related to Observa
b
lesHistory
commit
|
commitdiff
|
tree
2017-10-13
Mark Abr
a
ham
Fix
cpuinfo on clang + non-
x
86
commit
|
commitdiff
|
tree
2017-10-12
Aleks
e
i Iup
i
nov
Revert "D
r
op NB_ from
G
MX_
C
U
D
A_NB_SINGLE_CO
M
P
ILA
T
ION_
U
NIT
.
.
.
commit
|
commitdiff
|
tree
2017-10-12
Berk Hess
Simplify
v
irial handling
commit
|
commitdiff
|
tree
2017-10-06
Ber
k
H
ess
Fix
max
_
size()
i
n allocator
.
h
commit
|
commitdiff
|
tree
2017-10-05
Szilárd Páll
Ref
a
ctor sca
l
ed
box handling for PME/Ewald
commit
|
commitdiff
|
tree
2017-10-05
Mark Abraham
Continue removing -nb gpu_cpu
commit
|
commitdiff
|
tree
2017-10-04
R
oland
S
c
h
ulz
A
l
low
non-const
a
c
c
es
s
for
const ArrayRef
commit
|
commitdiff
|
tree
2017-10-04
Berk Hess
Re
m
ove a f
o
rce
buffer ar
g
u
men
t
fr
o
m IForc
e
Provider
commit
|
commitdiff
|
tree
2017-10-03
Aleksei Iupino
v
Template/mov
e
C
UDA texture clea
n
u
p code
f
rom NB
CUDA
.
.
.
commit
|
commitdiff
|
tree
2017-09-28
Szilá
r
d P
á
ll
Correct mispla
c
ed CUDA timing event
reco
r
d
commit
|
commitdiff
|
tree
2017-09-28
tomaskubar
QM/MM: remove op
t
i
m
ization an
d
trans
.
state search
commit
|
commitdiff
|
tree
2017-09-26
Szilárd Páll
Rena
m
e
G
PU launch/wait
cycl
e
c
ounters
commit
|
commitdiff
|
tree
2017-09-23
Berk Hess
F
i
x grom
p
p wi
t
h Andersen massive and
n
o COM removal
commit
|
commitdiff
|
tree
2017-09-20
B
e
r
k
H
ess
Change nbnxn indexing to templates
commit
|
commitdiff
|
tree
2017-09-18
A
l
eksei Iupinov
Ski
p
GPU reallocatio
n
of an empty non-local pairlist
commit
|
commitdiff
|
tree
2017-09-18
S
zilá
r
d Páll
Min
o
r refa
c
toring o
f
CUDA
n
on-bonded kernels
commit
|
commitdiff
|
tree
2017-09-14
Berk Hes
s
Fix
nbnxn SIM
D
2x
N
N PME tabu
l
ated kernel
commit
|
commitdiff
|
tree
2017-09-12
S
z
ilárd Páll
Merge branch 'release-2016'
commit
|
commitdiff
|
tree
2017-09-07
Berk He
s
s
Fix FE
P
state with reru
n
commit
|
commitdiff
|
tree
2017-09-01
Berk
H
e
s
s
Fix mdrun -nb option p
o
inter
commit
|
commitdiff
|
tree
2017-08-29
Alek
s
ei Iupino
v
Fix typ
o
commit
|
commitdiff
|
tree
2017-08-29
Szilá
r
d Pál
l
Av
o
id
d
ivi
s
ion by zero is
p
runing par
t
calculati
o
n
commit
|
commitdiff
|
tree
2017-08-29
Alek
s
ei Iupin
o
v
Adjust
PME LJ
s
o
l
ver
t
e
st input
c
oefficient
commit
|
commitdiff
|
tree
2017-08-23
Mark Abraham
Stopped c
h
eckpoint infl
u
en
c
ing
p
aralleli
s
m setup
commit
|
commitdiff
|
tree
2017-08-12
Berk Hess
Remove lo
o
p over all
ato
m
s in init_mdato
m
s
commit
|
commitdiff
|
tree
2017-07-25
Ber
k
Hess
Fix bugs with orientation re
s
traints
commit
|
commitdiff
|
tree
2017-07-04
Be
r
k
Hess
U
ni
f
y nbn
x
n
kern
e
l
d
ispatchers
commit
|
commitdiff
|
tree
2017-06-20
Szilárd Páll
R
e-enable
a
c
c
identa
l
ly los
t
DD
warn
i
ng
commit
|
commitdiff
|
tree
2017-06-20
S
z
i
l
á
rd Páll
Refactoring
+
clarification of DLB
s
tate handlin
g
commit
|
commitdiff
|
tree
2017-06-17
Berk He
s
s
Add tole
r
ance to calc_verletbuf test
commit
|
commitdiff
|
tree
2017-06-12
Berk H
e
ss
Fix null pointer print in DD
commit
|
commitdiff
|
tree
2017-06-10
Berk
H
ess
Put
r
eplica
exchange
p
arameters in a struct
commit
|
commitdiff
|
tree
2017-06-02
Berk Hess
F
i
x initia
l
temperature
r
e
porting
commit
|
commitdiff
|
tree
2017-05-26
B
e
r
k
H
ess
Improve Verl
e
t buffe
r
constraint estimate
commit
|
commitdiff
|
tree
2017-05-16
Berk Hess
Fix
confout
.
gro with energy minimiza
t
io
n
commit
|
commitdiff
|
tree
2017-05-15
Ber
k
Hess
Fi
x
LJPME + sw
i
tch gro
m
pp error
commit
|
commitdiff
|
tree
2017-04-21
Berk
H
ess
Fix bugs in double AVX(2)_
2
5
6
S
i
md4
commit
|
commitdiff
|
tree
2017-04-03
Mark Abra
h
am
Re
m
o
v
e do_pbc_first
commit
|
commitdiff
|
tree
2017-03-16
Berk Hess
Replace
i
nsta
n
ce of gro
u
p by coo
r
d
i
n pull mdp docs
commit
|
commitdiff
|
tree
2017-03-14
Ber
k
Hess
Make grompp -
r
obligatory with
posres
commit
|
commitdiff
|
tree
2017-03-13
Mark Abra
h
am
T
ests for grompp -f -po
commit
|
commitdiff
|
tree
2017-03-03
Al
e
ks
e
i
Iupinov
Remove outdated
CUDA versi
o
n
che
c
k
commit
|
commitdiff
|
tree
2017-02-02
B
e
rk Hess
Really fix arr
a
y of complex
in cr
o
s
s
_
co
r
r
commit
|
commitdiff
|
tree
2017-02-02
Dav
i
d van der Spoel
Only print
a
ll dan
g
ling
a
tom
s
with grompp -v
commit
|
commitdiff
|
tree
2017-01-20
Roland Schulz
F
i
x missing bre
a
k in swi
t
ch
commit
|
commitdiff
|
tree
2017-01-20
Berk Hess
Only predict shells with vel
o
citi
e
s
commit
|
commitdiff
|
tree
2017-01-17
Berk H
e
ss
Correct assert on pme-order
commit
|
commitdiff
|
tree
2016-12-14
Berk Hess
Add bonded
#
thread run
t
i
m
e check
commit
|
commitdiff
|
tree
2016-12-09
M
a
rk Abraham
Fix
l
o
g
ic
of TR
R
re
a
d
i
ng
commit
|
commitdiff
|
tree
2016-11-23
B
e
rk Hess
Conve
r
t energyhist
o
ry_t
t
o use std::vector
commit
|
commitdiff
|
tree
next