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Fix genion charge summation accuracy
2017-11-10
Berk Hess
Fi
x
g
e
nion char
g
e s
u
mmati
o
n accurac
y
commit
|
commitdiff
|
tree
2017-11-02
Berk Hess
Add
missin
g
E
wa
l
d
c
orre
c
tion
f
or pme-user
commit
|
commitdiff
|
tree
2017-10-29
Berk
H
ess
Remove i
n
correc
t
comme
n
t for CHARMM tips3p
commit
|
commitdiff
|
tree
2017-10-24
Berk H
e
ss
Fix gmx check for tpr
s
with different #atoms
commit
|
commitdiff
|
tree
2017-10-23
Berk Hess
Fix incorrect
d
V/dlambda for walls
commit
|
commitdiff
|
tree
2017-10-20
B
e
rk He
s
s
Fix warning for
confout
with p
e
riodic molecules
commit
|
commitdiff
|
tree
2017-09-23
Berk
H
ess
Fi
x
grompp with Ander
s
en massive
and no
C
OM removal
commit
|
commitdiff
|
tree
2017-09-14
Berk Hess
F
ix n
b
nxn SI
M
D 2xNN PME tabulated
kernel
commit
|
commitdiff
|
tree
2017-09-12
Berk Hess
Fix except
i
on in
S
IMD
L
J PME
solve
commit
|
commitdiff
|
tree
2017-09-11
Berk
H
ess
Fix PBC
bugs
i
n the swap code
commit
|
commitdiff
|
tree
2017-09-09
Be
r
k Hess
Avoid inf i
n
SI
M
D
d
o
uble
s
q
rt()
commit
|
commitdiff
|
tree
2017-09-07
Berk Hess
Fix FE
P
s
t
ate w
i
th
r
erun
commit
|
commitdiff
|
tree
2017-08-03
Berk Hess
Fix orientation restraint reference
commit
|
commitdiff
|
tree
2017-08-03
Be
r
k
Hess
Add che
c
k fo
r
nr of orientation rest
r
aints
commit
|
commitdiff
|
tree
2017-08-03
Berk Hess
Fi
x
bugs with or
i
entation
r
estraint
s
commit
|
commitdiff
|
tree
2017-06-12
Ber
k
Hess
Disabl
e
PME tuning w
i
th t
h
e g
r
oup
sche
m
e
commit
|
commitdiff
|
tree
2017-06-12
Berk Hess
Fix null pointer
prin
t
in
D
D
commit
|
commitdiff
|
tree
2017-06-08
Berk Hess
Fix COM pu
l
l fo
r
ce wi
t
h SD
commit
|
commitdiff
|
tree
2017-06-02
Ber
k
H
e
ss
Fix initia
l
temperatur
e
reporting
commit
|
commitdiff
|
tree
2017-05-15
Berk Hes
s
Fix LJPME + switch gro
m
pp error
commit
|
commitdiff
|
tree
2017-05-14
Berk He
s
s
Fix bugs
i
n d
o
ub
l
e
Simd
4
implementati
o
ns
commit
|
commitdiff
|
tree
2017-04-21
Berk H
e
ss
Fix bug
s
in double AVX
(
2)_25
6
Simd4
commit
|
commitdiff
|
tree
2017-04-19
Berk He
s
s
Fix
u
nu
s
e
d
SIMD PME tab
l
e k
e
rne
l
commit
|
commitdiff
|
tree
2017-03-16
B
erk
Hess
Repla
c
e
instance of group
by coo
r
d in
p
ull mdp docs
commit
|
commitdiff
|
tree
2017-02-07
Berk Hess
Add mdp option check with decouple
d
m
o
de
s
commit
|
commitdiff
|
tree
2017-02-02
Berk He
s
s
Really fi
x
array o
f
comple
x
in cro
s
s
_corr
commit
|
commitdiff
|
tree
2017-02-02
Berk Hess
F
ix array of
complex in cr
o
ss_
c
orr
commit
|
commitdiff
|
tree
2017-01-20
B
er
k
Hess
Disallo
w
overw
r
iting of dihedral typ
e
9
commit
|
commitdiff
|
tree
2017-01-17
Berk Hess
Correct ass
e
rt on pme-orde
r
commit
|
commitdiff
|
tree
2017-01-05
Berk Hess
Fix flat-
b
o
t
tom position restr
a
ints + DD + Ope
n
MP
commit
|
commitdiff
|
tree
2016-12-14
Berk Hess
Add
bonded #threa
d
runtime check
commit
|
commitdiff
|
tree
2016-11-01
Berk Hess
Fix t
i
m
e label print
in
g
mx vanhove
commit
|
commitdiff
|
tree
2016-10-28
Ber
k
Hess
DLB c
a
n
n
ow
t
urn off, w
h
en
s
l
ower
commit
|
commitdiff
|
tree
2016-10-28
Berk Hess
Fix DLB t
i
m
i
n
g
with CUDA and Open
C
L
commit
|
commitdiff
|
tree
2016-10-12
Ber
k
Hes
s
F
i
xed p
r
int bu
g
in
g
m
x
wha
m
commit
|
commitdiff
|
tree
2016-09-16
B
erk
H
ess
F
ixed u
n
us
e
d
v
a
r
iables in domdec
.
cpp
commit
|
commitdiff
|
tree
2016-09-16
Berk Hess
Made distance restraints work wi
t
h thread
s
and
DD
commit
|
commitdiff
|
tree
2016-09-06
Berk Hess
Fix bug with
con
j
ugate-gradi
e
nt and OpenMP
commit
|
commitdiff
|
tree
2016-09-05
Berk Hess
Re-enable f
l
e
x
i
ble c
o
n
s
tra
i
nts with
DD
commit
|
commitdiff
|
tree
2016-09-02
Berk
Hes
s
Merge bran
c
h release-5-1 into rel
e
ase-2016
commit
|
commitdiff
|
tree
2016-09-02
Berk Hess
Fix P
a
r
r
inel
l
o-Rahman with nstpcouple>1
commit
|
commitdiff
|
tree
2016-08-30
Be
r
k
Hess
Make virial repro
d
ucible
commit
|
commitdiff
|
tree
2016-08-24
Berk Hess
Fix Ewald surfa
c
e
+3DC corrections
commit
|
commitdiff
|
tree
2016-08-24
B
erk Hess
Merge branch
r
e
l
e
ase-5-1 into r
e
lease-2016
commit
|
commitdiff
|
tree
2016-08-23
Berk Hess
Remove vari
a
b
l
e precision gro writing
commit
|
commitdiff
|
tree
2016-08-17
Be
r
k Hess
Fixe
d
openin
g
of wall table fil
e
s
commit
|
commitdiff
|
tree
2016-08-15
Berk Hess
Reduc
e
F
E p
a
i
r
-list
m
emory
u
sage
commit
|
commitdiff
|
tree
2016-08-10
Be
r
k
Hess
Fix d
e
adl
o
ck wi
t
h thread-MPI
commit
|
commitdiff
|
tree
2016-08-09
B
e
rk
Hess
Fix
twin-cutoff for GPU LJ pot-switch
commit
|
commitdiff
|
tree
2016-07-07
Berk Hess
Relax p
u
ll
PBC check
commit
|
commitdiff
|
tree
2016-07-05
Berk
H
es
s
Add c
h
e
ck
s
for to
o
much memory in g_nmeig
commit
|
commitdiff
|
tree
2016-07-03
B
e
r
k Hess
Ad
d
gromp
p
check f
o
r pull group
commit
|
commitdiff
|
tree
2016-06-28
Be
r
k Hess
Prope
r
ly reset CUDA application
c
locks
commit
|
commitdiff
|
tree
2016-06-27
Berk Hess
Use s
y
sconf(_SC_NPROCESSORS_ONL
N
)
commit
|
commitdiff
|
tree
2016-06-26
B
erk Hess
Fix vsite
bu
g
with MPI
+
Ope
n
MP
commit
|
commitdiff
|
tree
2016-06-24
Berk Hess
F
i
x
Verlet b
u
ffer calc
u
lat
i
on
w
ith n
s
t
l
i
st=1
commit
|
commitdiff
|
tree
2016-06-23
B
e
rk Hess
More accurate GPU
l
i
s
t s
p
litting
commit
|
commitdiff
|
tree
2016-06-22
Berk Hess
Updated Op
e
n
C
LTODOList
.
txt
commit
|
commitdiff
|
tree
2016-06-22
B
e
rk Hess
Add nbnxn pai
r
-lis
t
rebalan
c
ing
commit
|
commitdiff
|
tree
2016-06-22
Berk Hess
Remo
v
e Ope
n
MP ove
r
h
ead at
h
igh pa
r
allelization
commit
|
commitdiff
|
tree
2016-06-22
Ber
k
Hess
Correct
G
PU pai
r
est
i
m
a
te for
l
i
s
t
spl
i
tt
i
ng
commit
|
commitdiff
|
tree
2016-06-21
B
e
rk H
e
s
s
Fix bug wi
t
h
f
bposres+MPI+Ope
n
MP
commit
|
commitdiff
|
tree
2016-06-19
B
e
r
k
H
ess
Remo
v
e warnings o
n
checkpoint mism
a
tch
commit
|
commitdiff
|
tree
2016-06-17
Berk He
s
s
Remove std::thread::hard
w
are_concurrency()
commit
|
commitdiff
|
tree
2016-06-14
Berk Hess
F
i
x O
p
enCL error w
i
t
h
emp
t
y domains
commit
|
commitdiff
|
tree
2016-06-13
Berk Hess
Handle
constraint errors
with
EM
commit
|
commitdiff
|
tree
2016-06-07
Berk Hess
Fix data race in hwinfo with thr
e
ad-MPI
commit
|
commitdiff
|
tree
2016-06-03
B
e
r
k H
e
ss
Handle partially frozen
a
nd constraine
d
atoms
commit
|
commitdiff
|
tree
2016-05-31
Berk Hess
Reposition nbnx
n
filler par
t
i
c
les
commit
|
commitdiff
|
tree
2016-05-31
Berk Hess
Avoid numer
i
cal overflow
w
ith ove
r
l
a
p
p
ing atoms
commit
|
commitdiff
|
tree
2016-05-31
Be
r
k He
s
s
Add check
f
or
f
i
nite energies
commit
|
commitdiff
|
tree
2016-05-30
B
e
rk Hess
Add
g
ro
m
pp check fo
r
unbound
a
to
m
s
commit
|
commitdiff
|
tree
2016-05-23
Berk Hess
Fi
x
bug in v-rescale the
r
mos
t
at &
r
eplica exchange
commit
|
commitdiff
|
tree
2016-05-10
B
e
rk Hess
Op
t
imize
d
the vsite
t
hreading
commit
|
commitdiff
|
tree
2016-05-10
Be
r
k Hess
Fix CUD
A
shmem bug
commit
|
commitdiff
|
tree
2016-05-10
B
e
rk Hess
Support cmap wi
t
h QMMM
commit
|
commitdiff
|
tree
2016-05-08
Berk
Hess
Update mdrun termination info
commit
|
commitdiff
|
tree
2016-05-06
B
e
rk Hess
Op
e
nM
P
p
aral
l
eliz
a
ti
o
n
for pull
commit
|
commitdiff
|
tree
2016-04-20
B
erk Hess
Fix p
u
ll legend wit
h
ext
e
rnal pot
e
ntial
commit
|
commitdiff
|
tree
2016-04-19
Be
r
k Hes
s
Allow rco
u
lomb>rvdw w
i
th P
M
E
commit
|
commitdiff
|
tree
2016-04-19
Berk H
e
ss
Broadc
a
st p
u
ll external potential p
r
o
vider
s
t
r
in
g
commit
|
commitdiff
|
tree
2016-04-19
Berk Hess
Fix gmx hb
o
nd group overlap che
c
k
commit
|
commitdiff
|
tree
2016-04-14
Berk Hess
A
dd QM
M
M
chec
k
s
commit
|
commitdiff
|
tree
2016-04-03
Berk Hess
Correct
nrdf f
o
r
1
D/2D sy
s
tems
commit
|
commitdiff
|
tree
2016-03-31
Berk Hess
Fix
i
ncl
u
des in re
a
d
p
ul
l
.
cpp
commit
|
commitdiff
|
tree
2016-03-31
Be
r
k
Hess
Add option for exte
r
na
l
pull po
t
e
ntial
commit
|
commitdiff
|
tree
2016-03-30
Berk He
s
s
Cor
r
ect
mdrun
tMPI (non-)parall
e
l error m
e
ssage
commit
|
commitdiff
|
tree
2016-03-26
Be
r
k Hess
A
d
d
real/SI
M
D t
e
mplat
e
for LJ-14 p
a
irs
commit
|
commitdiff
|
tree
2016-03-22
Berk Hess
Avoid asser
t
ion failure in pme_
l
oadbal_do
commit
|
commitdiff
|
tree
2016-03-22
Berk H
e
ss
Mak
e
gmx vanhove w
o
rk without PBC
commit
|
commitdiff
|
tree
2016-03-22
Berk
Hess
L
J
c
o
mb
i
nation r
u
le kernels for CUDA
commit
|
commitdiff
|
tree
2016-03-21
Be
r
k
He
s
s
Moved p
u
ll initialization back to mdrunner
commit
|
commitdiff
|
tree
2016-03-18
Berk
H
e
s
s
Fix non-normali
z
ati
o
n
o
f
F
FT autocorr
commit
|
commitdiff
|
tree
2016-03-14
Berk
H
ess
Remov
e
r
estrictio
n
on dihdraltypes orde
r
commit
|
commitdiff
|
tree
2016-03-12
Berk Hess
Split off Fer
m
i
k
e
r
n
el from CUDA
k
ernel
commit
|
commitdiff
|
tree
2016-03-09
Berk Hes
s
Fix
E
wald 3DC
d
ipole with Verlet scheme
commit
|
commitdiff
|
tree
2016-03-04
Berk Hess
Converted csettl
e
() to use real/SimdReal template
commit
|
commitdiff
|
tree
2016-03-03
Berk He
s
s
Use SIMD transpose
s
catter
in b
o
ndeds
commit
|
commitdiff
|
tree
2016-03-03
Berk Hess
Use rvec4 for listed fo
r
ce b
u
ffer
commit
|
commitdiff
|
tree
2016-02-27
B
erk
H
ess
Remove epsfa
c
from G
P
U
kernel inner-l
o
ops
commit
|
commitdiff
|
tree
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