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Fixed unused variables in domdec.cpp
2016-09-16
B
e
r
k Hess
Fix
e
d
unused vari
a
bles in domd
e
c
.
cpp
commit
|
commitdiff
|
tree
2016-09-16
Be
r
k Hes
s
Made
d
ista
n
c
e
rest
r
aints wor
k
with threads and DD
commit
|
commitdiff
|
tree
2016-09-06
Berk Hess
Fix bug with
conjugate-gradient and Ope
n
MP
commit
|
commitdiff
|
tree
2016-09-05
Berk Hess
Re-enable flex
i
ble constraint
s
w
ith DD
commit
|
commitdiff
|
tree
2016-09-02
Berk He
s
s
Merge branch release-
5
-1 into releas
e
-2016
commit
|
commitdiff
|
tree
2016-09-02
Be
r
k He
s
s
Fi
x
Parrinello-Rahma
n
with nstpcouple>1
commit
|
commitdiff
|
tree
2016-08-30
B
erk Hess
Ma
k
e v
i
r
i
a
l
repro
d
ucible
commit
|
commitdiff
|
tree
2016-08-24
B
erk Hess
Fix E
w
ald surfa
c
e+3DC corrections
commit
|
commitdiff
|
tree
2016-08-24
Berk Hess
Merge br
a
n
ch relea
s
e-5-1 in
t
o
release-2016
commit
|
commitdiff
|
tree
2016-08-23
Berk
H
ess
Remo
v
e
v
ariable precision gro writ
i
ng
commit
|
commitdiff
|
tree
2016-08-17
B
erk He
s
s
Fixe
d
opening of wall table
files
commit
|
commitdiff
|
tree
2016-08-15
Berk
Hess
Reduce FE pair-
l
ist
memory
u
sage
commit
|
commitdiff
|
tree
2016-08-10
Berk
Hess
Fix d
e
adlock with
thread-MPI
commit
|
commitdiff
|
tree
2016-08-09
Berk Hess
Fix twin-cu
t
off for GPU L
J
pot-switch
commit
|
commitdiff
|
tree
2016-07-07
Berk Hess
Rel
a
x pu
l
l P
B
C check
commit
|
commitdiff
|
tree
2016-07-05
Ber
k
Hess
Add checks fo
r
too much memo
r
y in g
_
nm
e
ig
commit
|
commitdiff
|
tree
2016-07-03
B
e
r
k Hes
s
Add g
r
ompp
check
for pul
l
group
commit
|
commitdiff
|
tree
2016-06-28
Berk Hess
Pr
o
p
erly re
s
et CUDA application cl
o
c
k
s
commit
|
commitdiff
|
tree
2016-06-27
B
erk
Hes
s
U
s
e sysconf(_SC_NPROCES
S
ORS_ONLN)
commit
|
commitdiff
|
tree
2016-06-26
Berk
Hess
Fix v
s
it
e
bug with MPI+OpenMP
commit
|
commitdiff
|
tree
2016-06-24
Berk He
s
s
Fix Verlet
b
uff
e
r calculation with ns
t
list=1
commit
|
commitdiff
|
tree
2016-06-23
Berk Hess
More
a
c
curate GPU
l
ist
splitting
commit
|
commitdiff
|
tree
2016-06-22
Berk
Hess
Upd
a
t
e
d
OpenCLT
O
D
OList
.
txt
commit
|
commitdiff
|
tree
2016-06-22
Ber
k
Hess
A
d
d nbn
x
n
p
air-list rebalancing
commit
|
commitdiff
|
tree
2016-06-22
Berk
Hess
Re
m
ove Open
M
P o
v
erhea
d
at high
parallelizat
i
on
commit
|
commitdiff
|
tree
2016-06-22
Berk Hess
Correct GPU pair esti
m
ate
for
l
ist spl
i
t
t
ing
commit
|
commitdiff
|
tree
2016-06-21
Berk Hess
Fix bug with
fbposres+MPI+OpenMP
commit
|
commitdiff
|
tree
2016-06-19
Berk Hess
Remove warnings on checkpoint mi
s
m
atch
commit
|
commitdiff
|
tree
2016-06-17
B
erk Hess
Remove s
t
d::thread:
:
hardwar
e
_
co
n
cur
r
enc
y
()
commit
|
commitdiff
|
tree
2016-06-14
Berk Hess
Fix O
p
en
C
L
error with empty domains
commit
|
commitdiff
|
tree
2016-06-13
Berk H
e
s
s
Handle co
n
s
t
raint errors with EM
commit
|
commitdiff
|
tree
2016-06-07
Berk Hess
F
i
x
d
ata
r
a
ce
i
n hwi
n
fo with thread-MP
I
commit
|
commitdiff
|
tree
2016-06-03
Berk Hes
s
Hand
l
e
p
a
rtially frozen and constrained atoms
commit
|
commitdiff
|
tree
2016-05-31
Be
r
k Hess
Reposi
t
ion
nbnxn
f
i
ller
pa
r
ticles
commit
|
commitdiff
|
tree
2016-05-31
Berk Hess
Avoid numerical ove
r
flow with over
l
appi
n
g atoms
commit
|
commitdiff
|
tree
2016-05-31
B
erk H
e
ss
Ad
d
check
f
or
f
inite e
n
ergie
s
commit
|
commitdiff
|
tree
2016-05-30
Berk H
e
ss
Add grompp
c
heck
f
or unboun
d
atom
s
commit
|
commitdiff
|
tree
2016-05-23
Berk Hess
Fix bug
i
n v-rescale thermos
t
at & replica
e
xc
h
ange
commit
|
commitdiff
|
tree
2016-05-10
Berk H
e
ss
Optim
i
zed the vsite
threading
commit
|
commitdiff
|
tree
2016-05-10
Berk
H
ess
Fix CUDA shmem bug
commit
|
commitdiff
|
tree
2016-05-10
Ber
k
Hess
S
u
p
p
o
rt cmap w
i
t
h
QMMM
commit
|
commitdiff
|
tree
2016-05-08
Berk Hess
Update mdrun te
r
m
ination info
commit
|
commitdiff
|
tree
2016-05-06
Berk Hess
OpenMP para
l
lelization
for pull
commit
|
commitdiff
|
tree
2016-04-20
B
e
r
k
H
ess
Fix pull legend
with
exte
r
na
l
p
o
tential
commit
|
commitdiff
|
tree
2016-04-19
B
e
rk Hess
Allow rcoulomb
>
rvdw with PME
commit
|
commitdiff
|
tree
2016-04-19
Berk Hess
Broadcast
pull external potential provider str
i
n
g
commit
|
commitdiff
|
tree
2016-04-19
Be
r
k Hess
Fix g
m
x h
b
ond group overlap check
commit
|
commitdiff
|
tree
2016-04-14
Berk Hess
Add
QMMM c
h
ec
k
s
commit
|
commitdiff
|
tree
2016-04-03
Berk
He
s
s
C
o
rrect nrdf for 1D/2D systems
commit
|
commitdiff
|
tree
2016-03-31
Berk H
e
ss
Fix includes
in rea
d
pu
l
l
.
cpp
commit
|
commitdiff
|
tree
2016-03-31
Berk H
e
ss
Add option for
external
pull potential
commit
|
commitdiff
|
tree
2016-03-30
B
erk Hess
Cor
r
e
ct md
r
un tM
P
I
(
non-)
p
a
r
a
llel error message
commit
|
commitdiff
|
tree
2016-03-26
Berk Hess
Add real/SIMD templ
a
te for LJ-14
p
airs
commit
|
commitdiff
|
tree
2016-03-22
Ber
k
Hess
A
v
o
id asse
r
tion failure in pme_loadbal
_
d
o
commit
|
commitdiff
|
tree
2016-03-22
Berk Hess
Make gm
x
vanhove work wit
h
o
u
t PBC
commit
|
commitdiff
|
tree
2016-03-22
Berk H
e
ss
L
J
combination rule
k
er
n
els for CUDA
commit
|
commitdiff
|
tree
2016-03-21
Berk H
e
ss
M
oved p
u
ll ini
t
ia
l
i
z
a
t
ion
back to mdrunner
commit
|
commitdiff
|
tree
2016-03-18
Berk Hess
Fix n
o
n-norma
l
ization
o
f FFT autocorr
commit
|
commitdiff
|
tree
2016-03-14
Berk Hess
R
e
mov
e
r
estr
i
ction
o
n dihdraltypes order
commit
|
commitdiff
|
tree
2016-03-12
Berk He
s
s
Split off Fermi
k
e
rnel from CU
D
A kernel
commit
|
commitdiff
|
tree
2016-03-09
Ber
k
Hess
Fix Ewald 3DC dipole with Verlet scheme
commit
|
commitdiff
|
tree
2016-03-04
B
e
r
k Hess
Converted c
s
ettle() to use
real/SimdReal template
commit
|
commitdiff
|
tree
2016-03-03
Berk Hess
U
s
e SIMD transpose scatt
e
r in bonded
s
commit
|
commitdiff
|
tree
2016-03-03
B
e
r
k H
e
s
s
Use
r
v
ec
4
for
l
isted fo
r
ce buf
f
er
commit
|
commitdiff
|
tree
2016-02-27
Berk Hess
Remove
e
psfac from GPU ke
r
nel i
n
ner-loops
commit
|
commitdiff
|
tree
2016-02-27
Be
r
k Hess
Min
o
r code reord
e
ring i
n
GPU kernels
commit
|
commitdiff
|
tree
2016-02-26
Berk
H
ess
Fix co
m
pil
a
tion with Simd4Float,
w
ithout S
i
m
d
4Double
commit
|
commitdiff
|
tree
2016-02-19
Berk He
s
s
F
i
x excessive
li
s
t
split
t
ing
commit
|
commitdiff
|
tree
2016-02-17
Ber
k
Hess
Rename
d
nbnxn sta
t
ic const
i
n
ts
commit
|
commitdiff
|
tree
2016-02-11
B
e
r
k
H
ess
Add SIMD versio
n
of pbc_dx_aiuc
commit
|
commitdiff
|
tree
2016-02-09
Berk Hes
s
Replaced nbn
x
n searc
h
+gri
d
s
i
md m
a
c
r
o
s
commit
|
commitdiff
|
tree
2016-02-07
Berk He
s
s
Fix incorrect cmap parsing
commit
|
commitdiff
|
tree
2016-02-05
Berk Hess
Fix inc
o
rrect cmap parsing
commit
|
commitdiff
|
tree
2016-02-03
Ber
k
H
e
ss
Re
p
laced literals
in nbnxn list
s
by in
t
s
commit
|
commitdiff
|
tree
2016-02-03
Berk He
s
s
Fix mdrun
r
emov
i
ng Verlet buffer with EM
commit
|
commitdiff
|
tree
2016-02-03
Berk He
s
s
Fix
SETTLE e
r
ror handling
commit
|
commitdiff
|
tree
2016-01-29
Berk Hess
A
d
ded
d
o
c
umenta
t
i
o
n f
o
r pme
g
rid ind
e
xing
commit
|
commitdiff
|
tree
2016-01-29
Berk
H
ess
Fix TPI igno
r
ing PM
E
mesh contri
b
utions
.
commit
|
commitdiff
|
tree
2016-01-29
Berk Hess
U
p
date -nto
m
p
_pme
-
n
p
m
e check
commit
|
commitdiff
|
tree
2016-01-29
B
erk Hess
Add
c
h
eck for
double per
t
u
rbation
commit
|
commitdiff
|
tree
2016-01-29
Berk Hess
Fix LIN
C
S tri
a
ngle con
s
traint thread issu
e
commit
|
commitdiff
|
tree
2016-01-28
Berk Hess
Update pai
r
-list buffer ma
n
u
a
l
commit
|
commitdiff
|
tree
2016-01-24
Berk He
s
s
Fix exa
c
t
continuation fr
o
m non-
e
nergy steps
commit
|
commitdiff
|
tree
2016-01-24
B
e
rk
H
ess
Fi
x
energy
file co
n
t
i
nua
t
ion with md-
v
v
commit
|
commitdiff
|
tree
2016-01-24
Be
r
k Hess
Fix
e
n
ergy average with continuation
commit
|
commitdiff
|
tree
2016-01-08
Berk
H
e
s
s
F
i
x PM
E
load balancing skipping a
s
e
tup
commit
|
commitdiff
|
tree
2015-12-29
Ber
k
H
ess
Corr
e
ct vect
o
r check o
f
gmx check
commit
|
commitdiff
|
tree
2015-12-27
Berk Hess
Reor
g
anized domdec init
i
alization
commit
|
commitdiff
|
tree
2015-12-20
Berk Hess
Mer
g
e
r
elea
s
e-5-1 into master
commit
|
commitdiff
|
tree
2015-12-19
Berk Hess
Br
i
n
g
performance es
t
i
mation up
t
o
d
ate
commit
|
commitdiff
|
tree
2015-12-17
Berk Hess
Removed to
p
ology p
o
inters from DD
s
truct
commit
|
commitdiff
|
tree
2015-12-16
Berk H
e
ss
Add one element to
state rvec
a
rrays
commit
|
commitdiff
|
tree
2015-12-12
Berk Hess
Re
m
oved unused
m
d
r
un opti
o
n -
d
n
commit
|
commitdiff
|
tree
2015-12-11
B
erk
H
ess
Fix bug with p
u
l
l
group weights
commit
|
commitdiff
|
tree
2015-12-07
B
erk Hess
M
o
ved pull par
a
ms
t
o md
t
ype
s
/pull
-
par
a
ms
.
h
commit
|
commitdiff
|
tree
2015-12-02
Berk
H
ess
In
c
rea
s
e pdb chain
ids to 62 i
n
output
commit
|
commitdiff
|
tree
2015-12-02
Berk Hess
Refactored set_pbc_dd
commit
|
commitdiff
|
tree
2015-12-02
Berk He
s
s
Made t_inp
u
trec co
n
st in
PME load b
a
lancing
commit
|
commitdiff
|
tree
2015-12-01
B
erk Hess
Pull group count for
coords stored in
t
pr
commit
|
commitdiff
|
tree
2015-11-19
Ber
k
H
e
ss
R
e
moved mdrun
f
atal_err
o
r with P3M-AD
commit
|
commitdiff
|
tree
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