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Fix genion charge summation accuracy
2017-11-10
Be
r
k
Hess
Fix
genion charge summation
accuracy
commit
|
commitdiff
|
tree
2017-11-02
Ber
k
Hess
Add missing
E
wald correction
for pme-user
commit
|
commitdiff
|
tree
2017-10-29
Berk Hess
Remove inc
o
rrect comment for CHAR
M
M tips3p
commit
|
commitdiff
|
tree
2017-10-24
Berk Hess
Fix
g
m
x
check for tprs with different #atoms
commit
|
commitdiff
|
tree
2017-10-23
Be
r
k Hess
F
i
x
i
ncorrect dV/dl
a
mbda f
o
r
wall
s
commit
|
commitdiff
|
tree
2017-10-20
Berk
Hess
Fix warning f
o
r confout with periodic m
o
l
ecules
commit
|
commitdiff
|
tree
2017-09-23
Berk Hess
Fi
x
grom
p
p
w
i
th Anders
e
n massive and no COM removal
commit
|
commitdiff
|
tree
2017-09-14
B
erk H
e
ss
Fix nbnxn
S
IM
D
2xNN PME tabulated kernel
commit
|
commitdiff
|
tree
2017-09-12
Berk Hess
F
i
x exc
e
pti
o
n
i
n
SIMD LJ PME solve
commit
|
commitdiff
|
tree
2017-09-11
B
erk
H
ess
Fix PBC
b
ug
s
in the swap code
commit
|
commitdiff
|
tree
2017-09-09
B
e
r
k
Hess
Avoid in
f
in SIMD
dou
b
le sqrt()
commit
|
commitdiff
|
tree
2017-09-07
Berk Hess
Fix F
E
P
state w
i
th reru
n
commit
|
commitdiff
|
tree
2017-08-03
Berk He
s
s
F
i
x
orientation restrain
t
ref
e
rence
commit
|
commitdiff
|
tree
2017-08-03
Be
r
k
Hess
Add
c
heck for nr of
or
i
entation restraints
commit
|
commitdiff
|
tree
2017-08-03
Be
r
k Hes
s
Fix bugs with ori
e
ntation r
e
s
train
t
s
commit
|
commitdiff
|
tree
2017-06-12
Ber
k
H
e
ss
Disable PME t
u
ning w
i
th the group sc
h
eme
commit
|
commitdiff
|
tree
2017-06-12
Ber
k
Hess
F
ix null pointer p
r
i
n
t in DD
commit
|
commitdiff
|
tree
2017-06-08
Berk Hess
Fix C
O
M p
u
ll force with SD
commit
|
commitdiff
|
tree
2017-06-02
Berk Hes
s
F
i
x in
i
t
i
al temperature re
p
orti
n
g
commit
|
commitdiff
|
tree
2017-05-15
Berk Hess
Fix LJP
M
E
+ switch gromp
p
er
r
or
commit
|
commitdiff
|
tree
2017-05-14
Berk He
s
s
Fix
bugs in d
o
uble Simd4 implemen
t
ations
commit
|
commitdiff
|
tree
2017-04-21
B
erk
H
ess
Fix bugs i
n
d
o
uble A
V
X(2)
_
2
56 Simd4
commit
|
commitdiff
|
tree
2017-04-19
Be
r
k Hes
s
Fix u
n
u
s
e
d SIMD P
M
E table ker
n
e
l
commit
|
commitdiff
|
tree
2017-03-16
B
e
r
k Hess
Replace instance of group
by co
o
rd in pull mdp docs
commit
|
commitdiff
|
tree
2017-02-07
Berk
H
es
s
Ad
d
mdp
op
t
i
o
n check with decoupled mo
d
es
commit
|
commitdiff
|
tree
2017-02-02
B
er
k
Hess
Re
a
lly fix array of c
o
mplex in cross_co
r
r
commit
|
commitdiff
|
tree
2017-02-02
Be
r
k Hess
Fix array of
complex in cross_corr
commit
|
commitdiff
|
tree
2017-01-20
B
erk
Hess
D
isallow overwriting
o
f dihedral type 9
commit
|
commitdiff
|
tree
2017-01-17
Berk
He
s
s
Correct assert on
pme-order
commit
|
commitdiff
|
tree
2017-01-05
Berk Hess
Fix flat-
b
ottom pos
i
t
i
on res
t
rai
n
ts +
DD + OpenMP
commit
|
commitdiff
|
tree
2016-12-14
Berk Hess
A
dd
bo
n
ded #thre
a
d ru
n
time
check
commit
|
commitdiff
|
tree
2016-11-01
Berk
H
e
ss
Fix ti
m
e lab
e
l print in gmx vanhove
commit
|
commitdiff
|
tree
2016-10-28
Berk Hess
DLB can no
w
turn off, when slower
commit
|
commitdiff
|
tree
2016-10-28
B
e
rk Hess
Fix DLB timing
w
ith CUDA a
n
d OpenCL
commit
|
commitdiff
|
tree
2016-10-12
B
e
r
k
H
ess
Fixed print bug in gmx wham
commit
|
commitdiff
|
tree
2016-09-16
Ber
k
Hes
s
Fixe
d
unused v
a
r
i
ables in domdec
.
cpp
commit
|
commitdiff
|
tree
2016-09-16
Be
r
k Hess
Made dista
n
c
e
r
e
strai
n
ts work w
i
th
th
r
eads a
n
d D
D
commit
|
commitdiff
|
tree
2016-09-06
B
e
rk
H
e
ss
F
ix bug with con
j
u
gate-
g
radient and
O
p
e
nMP
commit
|
commitdiff
|
tree
2016-09-05
Berk Hess
Re-e
n
able flexi
b
le cons
t
raints with D
D
commit
|
commitdiff
|
tree
2016-09-02
Berk Hess
M
e
r
ge branch release
-
5-1 into
release-2016
commit
|
commitdiff
|
tree
2016-09-02
Berk Hess
Fi
x
Parri
n
e
l
lo-Rahman with nstpcouple>1
commit
|
commitdiff
|
tree
2016-08-30
Berk Hess
Mak
e
viri
a
l
r
eproducible
commit
|
commitdiff
|
tree
2016-08-24
Berk Hess
Fix Ewald
surface+3D
C
corrections
commit
|
commitdiff
|
tree
2016-08-24
Berk He
s
s
Merge branc
h
r
eleas
e
-5-1 int
o
rel
e
ase-20
1
6
commit
|
commitdiff
|
tree
2016-08-23
Berk Hess
Re
m
ove variab
l
e
p
re
c
i
sion g
r
o writing
commit
|
commitdiff
|
tree
2016-08-17
Berk Hess
Fixed opening o
f
w
a
l
l table files
commit
|
commitdiff
|
tree
2016-08-15
Be
r
k Hess
R
educe FE pa
i
r
-list
memory usage
commit
|
commitdiff
|
tree
2016-08-10
B
e
rk Hess
Fix deadlock with thread-MPI
commit
|
commitdiff
|
tree
2016-08-09
B
erk
H
ess
Fi
x
tw
i
n-cuto
f
f for GPU LJ pot-sw
i
tch
commit
|
commitdiff
|
tree
2016-07-07
B
e
rk Hess
Rel
a
x pull PBC
check
commit
|
commitdiff
|
tree
2016-07-05
Berk Hess
Add
checks for too much memory in g_nm
e
ig
commit
|
commitdiff
|
tree
2016-07-03
Berk
H
ess
Add grompp check
fo
r
pull
g
r
o
up
commit
|
commitdiff
|
tree
2016-06-28
Berk H
e
ss
Properly reset CUDA
applica
t
ion c
l
ocks
commit
|
commitdiff
|
tree
2016-06-27
Berk Hess
Use sysco
n
f
(
_
S
C
_NPROCESSORS_O
N
L
N
)
commit
|
commitdiff
|
tree
2016-06-26
Berk Hess
Fix
v
site bug wit
h
MPI+
O
pen
M
P
commit
|
commitdiff
|
tree
2016-06-24
Berk Hess
Fix V
e
rlet buffe
r
calculation with nstlist=1
commit
|
commitdiff
|
tree
2016-06-23
Berk Hess
M
o
r
e acc
u
rate
G
P
U list spli
t
ting
commit
|
commitdiff
|
tree
2016-06-22
Berk H
e
s
s
U
p
dated OpenCLTODOList
.
txt
commit
|
commitdiff
|
tree
2016-06-22
B
e
r
k Hess
Add nbn
x
n pair-list rebalancing
commit
|
commitdiff
|
tree
2016-06-22
Berk Hess
Remo
v
e
OpenMP overhead at high parall
e
l
i
zation
commit
|
commitdiff
|
tree
2016-06-22
Berk Hess
Correct G
P
U pair esti
m
ate for list
s
p
lit
t
ing
commit
|
commitdiff
|
tree
2016-06-21
Berk Hes
s
Fix bug with
f
b
posres+MPI+Ope
n
MP
commit
|
commitdiff
|
tree
2016-06-19
B
e
rk H
e
ss
Rem
o
ve warn
i
n
gs o
n
checkpoint m
i
smatch
commit
|
commitdiff
|
tree
2016-06-17
B
e
rk Hess
R
e
m
o
ve std::t
h
read::hard
w
are_concurrency()
commit
|
commitdiff
|
tree
2016-06-14
Berk Hess
Fix OpenCL e
r
ror with
e
mpty
d
omains
commit
|
commitdiff
|
tree
2016-06-13
Berk Hess
H
andle constraint errors with
E
M
commit
|
commitdiff
|
tree
2016-06-07
Berk Hess
Fi
x
data race in hwinfo with t
h
read-MPI
commit
|
commitdiff
|
tree
2016-06-03
B
e
rk Hess
Hand
l
e pa
r
tially
f
rozen and constraine
d
a
toms
commit
|
commitdiff
|
tree
2016-05-31
Ber
k
Hess
Reposition nbnxn filler par
t
ic
l
es
commit
|
commitdiff
|
tree
2016-05-31
Berk Hess
Avo
i
d
numerical overflow with ov
e
rlapping atoms
commit
|
commitdiff
|
tree
2016-05-31
B
erk
Hess
Add check for finite en
e
rgies
commit
|
commitdiff
|
tree
2016-05-30
Ber
k
Hess
Add g
r
ompp c
h
ec
k
for unbound atoms
commit
|
commitdiff
|
tree
2016-05-23
Ber
k
Hess
Fix b
u
g
i
n
v-re
s
cale th
e
rmo
s
tat
& replica
e
x
change
commit
|
commitdiff
|
tree
2016-05-10
B
erk
H
e
ss
Optimized
t
h
e vsite
threadi
n
g
commit
|
commitdiff
|
tree
2016-05-10
Be
r
k Hess
Fix CUDA shme
m
bug
commit
|
commitdiff
|
tree
2016-05-10
B
erk Hes
s
Support cmap with QMM
M
commit
|
commitdiff
|
tree
2016-05-08
Berk Hess
Update mdrun termin
a
tion
i
n
f
o
commit
|
commitdiff
|
tree
2016-05-06
B
e
rk
H
ess
OpenMP paralleli
z
ation for pull
commit
|
commitdiff
|
tree
2016-04-20
Berk Hess
Fix p
u
ll legend with external potential
commit
|
commitdiff
|
tree
2016-04-19
B
erk Hess
Allow
r
coul
o
mb>rvdw with PME
commit
|
commitdiff
|
tree
2016-04-19
Berk
Hess
Broadcast pull
e
x
ternal pote
n
tial
p
r
o
v
i
d
er string
commit
|
commitdiff
|
tree
2016-04-19
Berk Hess
Fix gmx
h
bond group overlap check
commit
|
commitdiff
|
tree
2016-04-14
Be
r
k
H
e
ss
Add QMMM checks
commit
|
commitdiff
|
tree
2016-04-03
Berk Hess
Corr
e
ct nrdf for 1D/2D systems
commit
|
commitdiff
|
tree
2016-03-31
Berk Hess
F
ix includes
in read
p
ull
.
c
p
p
commit
|
commitdiff
|
tree
2016-03-31
Berk Hess
Add option for external
p
ull
p
o
tenti
a
l
commit
|
commitdiff
|
tree
2016-03-30
B
erk Hess
Correct mdrun tMPI (no
n
-)parall
e
l error me
s
sage
commit
|
commitdiff
|
tree
2016-03-26
Berk Hess
Add
real
/
SIMD template for
L
J-14
pairs
commit
|
commitdiff
|
tree
2016-03-22
Berk Hes
s
Avoid asse
r
tio
n
failure in pme_loadbal_d
o
commit
|
commitdiff
|
tree
2016-03-22
Berk
H
ess
M
a
ke gmx
vanhove
w
ork without
P
BC
commit
|
commitdiff
|
tree
2016-03-22
Berk Hess
LJ
comb
i
n
a
ti
o
n
r
u
le ke
r
nels for CUDA
commit
|
commitdiff
|
tree
2016-03-21
Berk Hess
Moved pull initialization b
a
ck to m
d
runn
e
r
commit
|
commitdiff
|
tree
2016-03-18
Berk Hess
Fix
non-n
o
rmalization of FFT au
t
ocorr
commit
|
commitdiff
|
tree
2016-03-14
Berk Hes
s
Remove r
e
striction on dihdraltypes or
d
er
commit
|
commitdiff
|
tree
2016-03-12
Berk Hess
S
plit off
F
ermi kernel
fr
o
m
CUDA k
e
rnel
commit
|
commitdiff
|
tree
2016-03-09
Be
r
k Hes
s
Fix Ew
a
ld 3D
C
dipole with Verlet s
c
hem
e
commit
|
commitdiff
|
tree
2016-03-04
B
e
rk Hess
Conv
e
rte
d
c
s
ettle
(
) to use real/SimdReal template
commit
|
commitdiff
|
tree
2016-03-03
Ber
k
He
s
s
Use SIM
D
transp
o
se scatter in bond
e
ds
commit
|
commitdiff
|
tree
2016-03-03
B
e
rk H
e
ss
Us
e
rvec4 f
o
r listed for
c
e
buffer
commit
|
commitdiff
|
tree
2016-02-27
Berk Hess
Remove epsfac from GP
U
kernel inner-loops
commit
|
commitdiff
|
tree
next