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Minor change to GPU compatibility reporting handling
2017-03-16
B
e
r
k
H
e
ss
Replace instance of group
b
y coord in pull mdp d
o
cs
commit
|
commitdiff
|
tree
2017-03-14
Berk Hess
Ma
k
e
g
rompp -r
o
bligatory
w
ith
p
o
s
res
commit
|
commitdiff
|
tree
2017-02-28
B
e
rk Hess
A
dd
load balance frac
t
i
on to DLB
print
commit
|
commitdiff
|
tree
2017-02-07
Ber
k
Hess
A
d
d
mdp option
c
heck
w
ith decoupl
e
d modes
commit
|
commitdiff
|
tree
2017-02-02
Berk H
e
ss
Really f
i
x array of
c
omple
x
in cros
s
_
c
orr
commit
|
commitdiff
|
tree
2017-02-02
B
erk Hess
Fix arra
y
of co
m
plex
in cross_corr
commit
|
commitdiff
|
tree
2017-01-20
Berk Hess
D
i
sallow overwriting of dihe
d
ral type 9
commit
|
commitdiff
|
tree
2017-01-20
B
e
rk
H
e
ss
O
nly predict shells with velocitie
s
commit
|
commitdiff
|
tree
2017-01-19
B
e
rk He
s
s
Fix
P
ME order and g
r
id size
c
hec
k
s
commit
|
commitdiff
|
tree
2017-01-17
Berk Hess
Co
r
rect assert on pme
-
or
d
er
commit
|
commitdiff
|
tree
2017-01-05
B
er
k
Hess
Fix flat-bottom position restrai
n
ts + D
D
+
O
p
enMP
commit
|
commitdiff
|
tree
2016-12-14
Berk Hess
Add
bonded #thread r
u
nt
i
m
e
check
commit
|
commitdiff
|
tree
2016-12-08
Berk Hess
M
a
de mdrun -
p
force terminat
e
with non-finite for
c
es
commit
|
commitdiff
|
tree
2016-11-24
Berk Hess
Chang
e
s
plin
e
moduli calculation
to double
commit
|
commitdiff
|
tree
2016-11-23
B
e
rk
H
ess
C
o
nvert energyhis
t
ory_t to
us
e
s
td
:
:vec
t
or
commit
|
commitdiff
|
tree
2016-11-23
B
erk Hess
Use templating in
chec
k
point
.
cpp
commit
|
commitdiff
|
tree
2016-11-01
B
e
rk He
s
s
Fix ti
m
e
label
pri
n
t
in gmx
vanhove
commit
|
commitdiff
|
tree
2016-10-29
Ber
k
Hess
Add gmx dump op
t
ion for
p
rinting
par
a
meters
commit
|
commitdiff
|
tree
2016-10-28
Be
r
k Hess
DLB can now t
u
r
n off, w
h
en
slow
e
r
commit
|
commitdiff
|
tree
2016-10-28
Berk Hess
Fix DLB timing with C
U
DA
and Op
e
nCL
commit
|
commitdiff
|
tree
2016-10-15
Berk Hess
Mo
v
e energyhistory_t ou
t
o
f
t_state
commit
|
commitdiff
|
tree
2016-10-14
Berk He
s
s
Apply Beren
d
s
e
n
P-c
o
up
l
e at nstpcoupl
e
s
t
eps
commit
|
commitdiff
|
tree
2016-10-13
B
erk
H
ess
Extend mtop_lo
o
kup
.
h
commit
|
commitdiff
|
tree
2016-10-12
Ber
k
H
e
ss
Fi
x
e
d
ex
c
epti
o
n in usused result
commit
|
commitdiff
|
tree
2016-10-12
Berk
H
e
ss
F
i
xe
d
print
b
ug in gmx wham
commit
|
commitdiff
|
tree
2016-10-12
Berk H
e
ss
Re
f
actor NPT energy calculation
commit
|
commitdiff
|
tree
2016-10-12
Berk Hess
Rest
r
u
c
t
u
re leap-frog integrators
commit
|
commitdiff
|
tree
2016-10-11
Berk
H
ess
Speed u
p
mtop_util atom
lookup
commit
|
commitdiff
|
tree
2016-10-08
B
erk He
s
s
Add readConf
A
ndTopology
commit
|
commitdiff
|
tree
2016-10-07
Berk Hess
Changed fr->f_novirsum t
o
PaddedRVecV
e
ctor
commit
|
commitdiff
|
tree
2016-10-01
Ber
k
Hes
s
Fix inputrec ini
t
i
alization in 4 tools
commit
|
commitdiff
|
tree
2016-09-29
Berk Hess
U
s
e std::vect
o
r in t_st
a
te
commit
|
commitdiff
|
tree
2016-09-29
Berk Hess
Add
fl
a
gs
for
option
a
l t_at
o
ms entrie
s
commit
|
commitdiff
|
tree
2016-09-22
Berk Hess
Fi
x
g
c
c
warning in AlignedAllo
c
ator
commit
|
commitdiff
|
tree
2016-09-20
B
e
r
k Hess
R
emove state
d
uplication in
s
erial ru
n
s
commit
|
commitdiff
|
tree
2016-09-16
Berk Hess
F
i
xed unu
s
ed variabl
e
s in domdec
.
c
pp
commit
|
commitdiff
|
tree
2016-09-16
Berk H
e
s
s
M
erge branch release-2016
commit
|
commitdiff
|
tree
2016-09-16
Berk
He
s
s
Made distance restraints work w
i
th threads and
D
D
commit
|
commitdiff
|
tree
2016-09-13
Berk Hess
Moved ex
p
anded ense
m
ble histor
y
to pointer in
t_state
commit
|
commitdiff
|
tree
2016-09-13
Berk Hess
Change ED a
n
d swapst
a
te
to
poi
n
t
e
r
s in t
_
state
commit
|
commitdiff
|
tree
2016-09-12
B
e
rk
H
es
s
Add con
s
t
to threa
d
-MPI fun
c
tions
commit
|
commitdiff
|
tree
2016-09-10
Be
r
k Hess
R
e
move c
o
n
tin
u
ation from convert_tpr
commit
|
commitdiff
|
tree
2016-09-06
Berk
H
ess
Fix
b
u
g
with co
n
jugate-gra
d
ient
an
d
Open
M
P
commit
|
commitdiff
|
tree
2016-09-06
B
e
rk Hess
C
o
nsolid
a
te M
D
algorithm at
o
m s
e
tup
commit
|
commitdiff
|
tree
2016-09-05
B
e
rk He
s
s
Re-enable f
l
exib
l
e
c
o
nstra
i
n
ts with
D
D
commit
|
commitdiff
|
tree
2016-09-04
Berk Hess
Merge branch r
e
lease-2
0
1
6
commit
|
commitdiff
|
tree
2016-09-03
Berk Hess
C
l
e
a
n
up PME fl
a
gs variable use
commit
|
commitdiff
|
tree
2016-09-02
Berk Hess
Merge branch release-5-1
i
nto
release-2
0
1
6
commit
|
commitdiff
|
tree
2016-09-02
B
e
rk Hess
Fix Parrinello-R
a
hm
a
n with nstpcouple>1
commit
|
commitdiff
|
tree
2016-08-30
Berk Hess
Make vir
i
al reproducibl
e
commit
|
commitdiff
|
tree
2016-08-27
Be
r
k
Hess
Re
d
uce rou
n
ding erro
r
s in SETTLE
commit
|
commitdiff
|
tree
2016-08-24
Berk Hess
Fix Ewa
l
d
s
urface+3DC correct
i
ons
commit
|
commitdiff
|
tree
2016-08-24
Berk Hess
Mer
g
e branch release-5-1
into release-2016
commit
|
commitdiff
|
tree
2016-08-23
Berk Hess
Remove variable p
r
eci
s
ion gro w
r
iting
commit
|
commitdiff
|
tree
2016-08-17
B
e
rk Hess
Fixe
d
opening of w
a
ll table files
commit
|
commitdiff
|
tree
2016-08-15
Berk Hes
s
Reduce
F
E pair-list memory u
s
age
commit
|
commitdiff
|
tree
2016-08-10
Be
r
k Hess
Fix dea
d
lock w
i
t
h threa
d
-M
P
I
commit
|
commitdiff
|
tree
2016-08-09
Berk
H
e
ss
Fix t
w
in-cutoff for GPU LJ p
o
t-s
w
it
c
h
commit
|
commitdiff
|
tree
2016-07-07
Berk Hess
R
elax pull PBC
c
hec
k
commit
|
commitdiff
|
tree
2016-07-05
Berk Hess
Add checks
f
or to
o
muc
h
memory i
n
g_nm
e
ig
commit
|
commitdiff
|
tree
2016-07-03
Berk Hess
Add grompp check for p
u
ll group
commit
|
commitdiff
|
tree
2016-06-28
Berk
H
ess
Properly reset CUDA application clocks
commit
|
commitdiff
|
tree
2016-06-27
Berk Hess
Use sysconf(_
S
C_
N
PRO
C
ESSO
R
S_ONLN)
commit
|
commitdiff
|
tree
2016-06-26
Berk Hess
F
i
x vsite bug
w
it
h
MPI+OpenMP
commit
|
commitdiff
|
tree
2016-06-24
Berk Hess
F
i
x
V
erlet buff
e
r calculation with nstli
s
t=1
commit
|
commitdiff
|
tree
2016-06-23
Berk H
e
ss
Mor
e
a
ccurat
e
GPU
l
ist
s
plittin
g
commit
|
commitdiff
|
tree
2016-06-22
Berk Hess
Updated Op
e
nCLTODOList
.
txt
commit
|
commitdiff
|
tree
2016-06-22
B
e
r
k
Hess
Add
n
b
n
xn pair-li
s
t rebala
n
c
i
ng
commit
|
commitdiff
|
tree
2016-06-22
Berk He
s
s
R
emov
e
OpenMP overhead at high paralle
l
iza
t
ion
commit
|
commitdiff
|
tree
2016-06-22
Berk
H
ess
Cor
r
e
ct GPU pair est
i
mate f
o
r list
splittin
g
commit
|
commitdiff
|
tree
2016-06-21
Berk Hess
Fix bug
w
ith f
b
posres+MPI+OpenMP
commit
|
commitdiff
|
tree
2016-06-20
Berk
H
ess
Increased
t
px
_
incompatib
l
e
_version to 30
commit
|
commitdiff
|
tree
2016-06-19
Berk
H
ess
R
em
o
ve war
n
ings on chec
k
point mismatch
commit
|
commitdiff
|
tree
2016-06-17
Berk Hess
R
e
move std::threa
d
::hardwar
e
_
c
oncur
r
en
c
y(
)
commit
|
commitdiff
|
tree
2016-06-14
Berk
Hess
Fix OpenCL
e
rro
r
wi
t
h empty domai
n
s
commit
|
commitdiff
|
tree
2016-06-13
Berk Hes
s
Handle
c
o
nstraint errors
w
ith EM
commit
|
commitdiff
|
tree
2016-06-07
B
e
rk Hes
s
F
i
x data
rac
e
in hwinfo with
thread-MPI
commit
|
commitdiff
|
tree
2016-06-03
Berk
Hess
Handle partially fro
z
en and
c
onstrained ato
m
s
commit
|
commitdiff
|
tree
2016-05-31
Ber
k
Hess
Reposi
t
ion nbnxn filler parti
c
les
commit
|
commitdiff
|
tree
2016-05-31
Be
r
k Hess
Avoid numerical overflow wi
t
h
o
verlapp
i
ng ato
m
s
commit
|
commitdiff
|
tree
2016-05-31
Berk Hess
Add ch
e
ck for fin
i
t
e
energies
commit
|
commitdiff
|
tree
2016-05-30
Berk H
e
ss
Add grompp check for unbo
u
nd atoms
commit
|
commitdiff
|
tree
2016-05-23
Berk Hess
Fix bu
g
in v-rescale thermostat & rep
l
ica exchang
e
commit
|
commitdiff
|
tree
2016-05-10
Berk Hes
s
Optimiz
e
d the vsite threading
commit
|
commitdiff
|
tree
2016-05-10
Be
r
k Hes
s
Fix CUDA shm
e
m
b
ug
commit
|
commitdiff
|
tree
2016-05-10
Berk Hess
Support cm
a
p wit
h
QMMM
commit
|
commitdiff
|
tree
2016-05-08
Berk Hess
Update mdr
u
n term
i
natio
n
info
commit
|
commitdiff
|
tree
2016-05-06
Berk Hess
OpenMP par
a
l
l
elization fo
r
pull
commit
|
commitdiff
|
tree
2016-04-20
Berk Hess
Fix pull l
e
gend
w
ith external potential
commit
|
commitdiff
|
tree
2016-04-19
Berk
He
s
s
Allow rcoulomb>rvd
w
wi
t
h PM
E
commit
|
commitdiff
|
tree
2016-04-19
B
erk He
s
s
Broadcast pull external potential
p
rov
i
der stri
n
g
commit
|
commitdiff
|
tree
2016-04-19
Berk H
e
ss
Fix gm
x
hbond
g
roup overlap c
h
eck
commit
|
commitdiff
|
tree
2016-04-14
Berk Hess
Add QMMM checks
commit
|
commitdiff
|
tree
2016-04-03
Berk
H
ess
Correct nrdf for 1D/
2
D systems
commit
|
commitdiff
|
tree
2016-03-31
B
e
r
k
Hess
Fix includes in readpu
l
l
.
c
p
p
commit
|
commitdiff
|
tree
2016-03-31
Berk Hess
Add opti
o
n for ex
t
ernal pull p
o
t
en
t
ial
commit
|
commitdiff
|
tree
2016-03-30
Berk Hess
Cor
r
e
ct md
r
u
n tMPI (non-)pa
r
allel err
o
r
m
essage
commit
|
commitdiff
|
tree
2016-03-26
Ber
k
H
e
s
s
Add real/SIMD t
e
mplate f
o
r LJ-14
p
air
s
commit
|
commitdiff
|
tree
2016-03-22
Berk Hess
Avoid asse
r
tion failure i
n
pme_loa
d
bal_do
commit
|
commitdiff
|
tree
2016-03-22
Berk Hess
M
ake gmx va
n
hove work without P
B
C
commit
|
commitdiff
|
tree
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