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Fix incorrect dV/dlambda for walls
2017-10-23
Berk Hess
F
i
x
inco
r
rect dV/d
l
ambd
a
for wall
s
commit
|
commitdiff
|
tree
2017-10-20
Berk
Hess
Fix w
a
rning for confout with periodic mol
e
cu
l
e
s
commit
|
commitdiff
|
tree
2017-09-23
B
e
rk H
e
ss
Fix grompp wi
t
h Andersen m
a
ssive and no COM remo
v
al
commit
|
commitdiff
|
tree
2017-09-14
Ber
k
Hess
Fix nbnxn SI
M
D 2xNN PME tabu
l
ated ke
r
n
el
commit
|
commitdiff
|
tree
2017-09-12
Berk
H
ess
Fix excepti
o
n in SIMD
LJ PME s
o
lve
commit
|
commitdiff
|
tree
2017-09-11
Berk Hess
Fix PBC bugs in t
h
e s
w
ap code
commit
|
commitdiff
|
tree
2017-09-09
Berk Hess
A
void inf
i
n SIMD
double sqr
t
()
commit
|
commitdiff
|
tree
2017-09-07
Be
r
k He
s
s
Fix FEP s
t
ate
w
ith
r
erun
commit
|
commitdiff
|
tree
2017-08-03
Berk H
e
ss
F
i
x orientat
i
o
n
rest
r
aint re
f
er
e
nce
commit
|
commitdiff
|
tree
2017-08-03
Berk Hess
Ad
d
check for nr of orientat
i
o
n
restraints
commit
|
commitdiff
|
tree
2017-08-03
B
erk Hess
Fi
x
bugs with ori
e
n
t
ation restra
i
nts
commit
|
commitdiff
|
tree
2017-06-12
Berk
Hess
Disable PM
E
tuning with the grou
p
scheme
commit
|
commitdiff
|
tree
2017-06-12
Berk Hess
Fix null pointer print in DD
commit
|
commitdiff
|
tree
2017-06-08
Berk H
e
ss
Fix COM pul
l
force
wit
h
SD
commit
|
commitdiff
|
tree
2017-06-02
Ber
k
Hess
F
ix initial t
e
m
p
eratu
r
e reportin
g
commit
|
commitdiff
|
tree
2017-05-15
Be
r
k Hess
Fix L
J
PME + switc
h
grompp
e
rror
commit
|
commitdiff
|
tree
2017-05-14
Berk H
e
ss
Fix bu
g
s in dou
b
le S
i
md4 imp
l
e
m
entations
commit
|
commitdiff
|
tree
2017-04-21
Be
r
k Hess
Fix b
u
gs
i
n double AVX(2)_
2
56 Sim
d
4
commit
|
commitdiff
|
tree
2017-04-19
Berk Hess
Fix
u
nused SIMD PME
ta
b
le kernel
commit
|
commitdiff
|
tree
2017-03-16
Be
r
k Hess
R
eplace instance of gro
u
p by coo
r
d in pull mdp docs
commit
|
commitdiff
|
tree
2017-02-07
Berk
Hess
Add mdp opt
i
on check
w
ith decoupled m
o
d
es
commit
|
commitdiff
|
tree
2017-02-02
B
e
rk
H
ess
Really fix array
o
f
complex in cross_corr
commit
|
commitdiff
|
tree
2017-02-02
B
e
rk Hess
Fix array of
c
omplex in cross_co
r
r
commit
|
commitdiff
|
tree
2017-01-20
Be
r
k Hess
Disa
l
lo
w
o
ve
r
w
r
i
t
ing of
d
ihedral type 9
commit
|
commitdiff
|
tree
2017-01-17
Be
r
k Hess
Correct ass
e
rt on pme-
o
r
d
e
r
commit
|
commitdiff
|
tree
2017-01-05
Be
r
k Hess
F
ix f
l
at-bo
t
tom
position restraints +
D
D + O
p
en
M
P
commit
|
commitdiff
|
tree
2016-12-14
Be
r
k He
s
s
Add bonded #th
r
ea
d
ru
n
time check
commit
|
commitdiff
|
tree
2016-11-01
Berk Hess
Fix ti
m
e label print
in gmx
v
anhove
commit
|
commitdiff
|
tree
2016-10-28
Berk Hess
D
L
B
ca
n
now
t
urn off, when slower
commit
|
commitdiff
|
tree
2016-10-28
Berk Hess
F
ix DLB
t
imi
n
g
with CUDA and Open
C
L
commit
|
commitdiff
|
tree
2016-10-12
Berk Hess
Fixed
print bu
g
in gmx wh
a
m
commit
|
commitdiff
|
tree
2016-09-16
B
e
rk Hess
Fix
e
d unuse
d
variables in
domdec
.
cpp
commit
|
commitdiff
|
tree
2016-09-16
Berk Hess
Made d
i
stance restraints work
w
ith thre
a
ds
and DD
commit
|
commitdiff
|
tree
2016-09-06
Berk Hess
Fi
x
bug with conjugate
-
gradient and OpenMP
commit
|
commitdiff
|
tree
2016-09-05
Be
r
k
Hes
s
R
e
-enable fle
x
ible constraints
w
it
h
D
D
commit
|
commitdiff
|
tree
2016-09-02
Berk Hes
s
Merge branch
release
-
5-1 i
n
t
o release-
2
0
16
commit
|
commitdiff
|
tree
2016-09-02
B
e
rk H
e
ss
Fix Parr
i
nello-Rahman with n
s
tpcoupl
e
>1
commit
|
commitdiff
|
tree
2016-08-30
Berk
H
e
s
s
Make virial
reproduc
i
b
le
commit
|
commitdiff
|
tree
2016-08-24
B
e
rk Hess
Fix Ewa
l
d surf
a
c
e
+3DC
c
o
r
rections
commit
|
commitdiff
|
tree
2016-08-24
Berk
Hess
Merg
e
branch release-5
-
1 into
re
l
ease-2016
commit
|
commitdiff
|
tree
2016-08-23
Be
r
k Hess
Rem
o
ve variabl
e
p
recision
gro
writ
i
ng
commit
|
commitdiff
|
tree
2016-08-17
Ber
k
H
e
ss
Fixe
d
opening
o
f wall table
f
iles
commit
|
commitdiff
|
tree
2016-08-15
B
e
r
k
Hess
Reduce FE pair-l
i
st memo
r
y usage
commit
|
commitdiff
|
tree
2016-08-10
Berk Hess
F
i
x de
a
d
l
oc
k
with thread-MPI
commit
|
commitdiff
|
tree
2016-08-09
Berk Hess
Fix twin-cutoff for GPU LJ pot-switch
commit
|
commitdiff
|
tree
2016-07-07
Berk Hess
R
elax pull PBC check
commit
|
commitdiff
|
tree
2016-07-05
Berk Hess
Ad
d
checks for to
o
much memory in g_nmeig
commit
|
commitdiff
|
tree
2016-07-03
Berk Hess
Add gro
m
pp check for
p
ull group
commit
|
commitdiff
|
tree
2016-06-28
Be
r
k He
s
s
Proper
l
y r
e
set
CUDA applica
t
ion clocks
commit
|
commitdiff
|
tree
2016-06-27
B
e
r
k He
s
s
Use sy
s
conf(
_
SC_N
P
ROCESSORS_ONL
N
)
commit
|
commitdiff
|
tree
2016-06-26
Berk
H
e
ss
Fix
v
s
ite bug wi
t
h MPI+OpenM
P
commit
|
commitdiff
|
tree
2016-06-24
Berk Hess
Fix
V
e
rlet buffer calculation wi
t
h nstlist=1
commit
|
commitdiff
|
tree
2016-06-23
Berk H
e
ss
More accurate
G
PU list splitting
commit
|
commitdiff
|
tree
2016-06-22
Berk Hess
Updated
O
p
enCL
T
ODOList
.
t
xt
commit
|
commitdiff
|
tree
2016-06-22
Berk Hes
s
Add nbnxn pair-list reba
l
a
n
cing
commit
|
commitdiff
|
tree
2016-06-22
B
e
rk Hess
Re
m
ov
e
O
penMP over
h
ead at
hi
g
h pa
r
alle
l
ization
commit
|
commitdiff
|
tree
2016-06-22
Berk
Hess
C
o
r
r
ect
G
PU pair estim
a
te
f
o
r
list sp
l
i
t
ting
commit
|
commitdiff
|
tree
2016-06-21
Berk Hess
Fix bug with fbposres+MPI+OpenMP
commit
|
commitdiff
|
tree
2016-06-19
Be
r
k He
s
s
R
e
m
ove w
a
rn
i
ngs
on checkpoint mism
a
t
ch
commit
|
commitdiff
|
tree
2016-06-17
Berk Hess
R
e
m
ove std::thread::hardware_c
o
ncurre
n
cy
(
)
commit
|
commitdiff
|
tree
2016-06-14
Berk
H
es
s
Fix OpenCL error with
em
p
ty domai
n
s
commit
|
commitdiff
|
tree
2016-06-13
Berk He
s
s
Hand
l
e con
s
t
raint errors wi
t
h EM
commit
|
commitdiff
|
tree
2016-06-07
Ber
k
Hess
Fix data
r
ace in hwinfo with thread-M
P
I
commit
|
commitdiff
|
tree
2016-06-03
Berk Hess
Handle partially frozen and cons
t
rained atoms
commit
|
commitdiff
|
tree
2016-05-31
Berk
He
s
s
Reposition nbnx
n
fi
l
ler
particles
commit
|
commitdiff
|
tree
2016-05-31
Berk
H
e
ss
Avoid numer
i
c
al
o
v
erflow with overlapp
i
n
g
atoms
commit
|
commitdiff
|
tree
2016-05-31
Be
r
k Hess
A
d
d
c
heck for finite
energie
s
commit
|
commitdiff
|
tree
2016-05-30
Berk Hess
Add grompp check for u
n
bound atoms
commit
|
commitdiff
|
tree
2016-05-23
Berk H
e
ss
Fix bug in
v-rescale thermo
s
tat & repl
i
ca exchange
commit
|
commitdiff
|
tree
2016-05-10
Berk He
s
s
Optim
i
z
e
d
t
he vs
i
te threadi
n
g
commit
|
commitdiff
|
tree
2016-05-10
B
erk Hess
Fix CUDA shmem bug
commit
|
commitdiff
|
tree
2016-05-10
B
erk Hess
Suppo
r
t cmap wi
t
h QMMM
commit
|
commitdiff
|
tree
2016-05-08
Berk Hess
U
p
d
ate
mdrun t
e
rmin
a
tion
i
nfo
commit
|
commitdiff
|
tree
2016-05-06
Berk Hess
Ope
n
MP pa
r
allelizat
i
on for pull
commit
|
commitdiff
|
tree
2016-04-20
Berk Hess
Fix pull legend
w
ith exter
n
a
l pote
n
ti
a
l
commit
|
commitdiff
|
tree
2016-04-19
Ber
k
Hess
Allow rcoul
o
mb>rvdw
w
i
t
h PME
commit
|
commitdiff
|
tree
2016-04-19
Berk Hess
Broad
c
as
t
pul
l
external pot
e
n
t
i
a
l provide
r
s
t
ring
commit
|
commitdiff
|
tree
2016-04-19
B
e
r
k Hess
Fix gmx
hbond group
o
verlap
c
heck
commit
|
commitdiff
|
tree
2016-04-14
Be
r
k Hess
Add QMMM checks
commit
|
commitdiff
|
tree
2016-04-03
B
e
rk Hess
C
o
rrect nr
d
f for
1
D/2D
s
ystem
s
commit
|
commitdiff
|
tree
2016-03-31
Berk Hess
Fix incl
u
des in readpull
.
cpp
commit
|
commitdiff
|
tree
2016-03-31
Berk Hess
A
dd option for external pull potential
commit
|
commitdiff
|
tree
2016-03-30
B
er
k
Hess
Cor
r
ect m
d
run tMPI (non-)parallel
error mes
s
age
commit
|
commitdiff
|
tree
2016-03-26
Berk Hess
Ad
d
real/S
I
MD template
for LJ-14
pairs
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 Hess
Make gmx vanhove work wit
h
out PBC
commit
|
commitdiff
|
tree
2016-03-22
B
erk
Hess
LJ combination rule kern
e
ls
f
o
r
CUDA
commit
|
commitdiff
|
tree
2016-03-21
Berk He
s
s
Moved pull initial
i
zation bac
k
t
o
mdru
n
ne
r
commit
|
commitdiff
|
tree
2016-03-18
Berk Hess
Fix
n
on-normaliza
t
i
o
n of FFT autocorr
commit
|
commitdiff
|
tree
2016-03-14
Berk Hess
Remove restriction on dihdraltypes
order
commit
|
commitdiff
|
tree
2016-03-12
B
erk Hess
Split off F
e
rmi k
e
r
nel fro
m
CUDA kernel
commit
|
commitdiff
|
tree
2016-03-09
Berk Hess
Fix Ewa
l
d 3DC d
i
pol
e
wit
h
V
er
l
et sche
m
e
commit
|
commitdiff
|
tree
2016-03-04
B
e
rk Hes
s
Co
n
verted c
s
ettl
e
() to use real/SimdReal
template
commit
|
commitdiff
|
tree
2016-03-03
Berk Hess
Use SIMD transpose
scatter in bondeds
commit
|
commitdiff
|
tree
2016-03-03
B
e
rk Hess
Us
e
rvec4 for listed force buffer
commit
|
commitdiff
|
tree
2016-02-27
Berk Hess
R
emo
v
e epsfac from GPU
k
ernel inner-loops
commit
|
commitdiff
|
tree
2016-02-27
Berk
H
ess
Minor c
o
d
e
r
eord
e
rin
g
in GPU kernels
commit
|
commitdiff
|
tree
2016-02-26
Ber
k
Hess
Fix c
o
m
pi
l
a
t
ion with
S
i
md4Float, wi
t
hout Simd4Double
commit
|
commitdiff
|
tree
2016-02-19
Berk
Hess
Fix excessive lis
t
spl
i
tting
commit
|
commitdiff
|
tree
2016-02-17
B
erk Hess
Rename
d
nbnxn
static const ints
commit
|
commitdiff
|
tree
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