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Avoid assertion failure in pme_loadbal_do
2016-03-22
Ber
k
Hess
A
void as
s
ertion fa
i
lu
r
e in pme_
l
oadbal_do
commit
|
commitdiff
|
tree
2016-03-18
Be
r
k Hess
Fix
n
on-normaliz
a
tion of FFT autocorr
commit
|
commitdiff
|
tree
2016-03-14
Be
r
k Hess
Remov
e
r
estriction o
n
dihd
r
altypes ord
e
r
commit
|
commitdiff
|
tree
2016-03-09
Berk
Hess
Fix Ewald
3D
C
dipole w
i
th Verlet
s
cheme
commit
|
commitdiff
|
tree
2016-02-19
Berk
H
ess
F
i
x excessive list splitting
commit
|
commitdiff
|
tree
2016-02-07
Berk He
s
s
Fix incorrect
c
ma
p
parsing
commit
|
commitdiff
|
tree
2016-02-05
Ber
k
Hess
Fix incorrect
cma
p
parsing
commit
|
commitdiff
|
tree
2016-02-03
Berk Hess
Fix
mdrun removi
n
g
Verlet buffer with EM
commit
|
commitdiff
|
tree
2016-02-03
Berk
H
ess
Fix SETTLE
error
h
a
n
dling
commit
|
commitdiff
|
tree
2016-01-29
Ber
k
Hess
Fix TPI ignoring PME
m
esh c
o
ntribut
i
ons
.
commit
|
commitdiff
|
tree
2016-01-29
Berk Hess
Add chec
k
for
d
ouble per
t
urbat
i
on
commit
|
commitdiff
|
tree
2016-01-29
Berk Hess
Fi
x
LINCS tria
n
gle
c
onstraint thread issue
commit
|
commitdiff
|
tree
2016-01-28
B
erk Hess
Up
d
a
t
e pair-list buffer manual
commit
|
commitdiff
|
tree
2016-01-24
Be
r
k
Hess
Fi
x
ex
a
ct co
n
tinuation f
r
om non-energy steps
commit
|
commitdiff
|
tree
2016-01-24
Berk Hess
Fi
x
energy file continuation w
i
th md-
v
v
commit
|
commitdiff
|
tree
2016-01-24
Ber
k
Hess
Fix ene
r
gy average with continuation
commit
|
commitdiff
|
tree
2016-01-08
Ber
k
Hess
Fi
x
PME load balancin
g
s
kipp
i
n
g a setup
commit
|
commitdiff
|
tree
2015-12-29
Berk Hess
Co
r
rect vec
t
or c
h
eck o
f
g
m
x che
c
k
commit
|
commitdiff
|
tree
2015-12-19
B
er
k
H
e
ss
Bring
pe
r
formance esti
m
ation u
p
to dat
e
commit
|
commitdiff
|
tree
2015-12-11
Berk
Hes
s
Fix
bug
w
ith
p
ull gro
u
p weights
commit
|
commitdiff
|
tree
2015-11-19
Berk
H
ess
R
e
moved md
r
un fata
l
_error
w
i
th P3
M
-AD
commit
|
commitdiff
|
tree
2015-11-09
B
erk H
e
ss
Correct LINC
S
dHdl
c
ont
r
ibu
t
ion
commit
|
commitdiff
|
tree
2015-11-02
B
erk
Hess
Fix inte
r
mo
l
ecular i
n
t
e
ract
i
ons
w
i
th small mo
l
s
commit
|
commitdiff
|
tree
2015-10-15
Berk Hess
Fixed nbnxn_4xN performan
c
e
r
e
g
re
s
sion
commit
|
commitdiff
|
tree
2015-10-07
Be
r
k Hes
s
Fix bugs with interm
o
l
interactions and D
D
commit
|
commitdiff
|
tree
2015-09-15
B
erk Hes
s
Detect
incorrect cycle counting
commit
|
commitdiff
|
tree
2015-08-14
Berk Hes
s
Make
mdr
u
n -nt work again
commit
|
commitdiff
|
tree
2015-07-06
Berk Hess
Fix too small GPU
pair count estim
a
te
s
commit
|
commitdiff
|
tree
2015-07-06
Berk Hess
F
i
x bug in GPU list
b
a
l
ancing
commit
|
commitdiff
|
tree
2015-07-05
B
erk Hess
F
i
x DD DLB state iss
u
e
commit
|
commitdiff
|
tree
2015-07-05
B
erk Hess
Fix bug in GPU list balancing
commit
|
commitdiff
|
tree
2015-07-04
Berk Hess
Obey OpenMP t
h
read count limi
t
with
t
MPI
commit
|
commitdiff
|
tree
2015-07-04
Berk Hess
F
i
x two PME DLB trigg
e
r issues
commit
|
commitdiff
|
tree
2015-07-03
B
erk Hess
Correct grompp pull wa
r
ning me
s
sage
commit
|
commitdiff
|
tree
2015-06-30
Berk Hess
Fix
i
nco
n
si
s
tent OpenM
P
automation
commit
|
commitdiff
|
tree
2015-06-30
Berk
Hess
enabled
1 P
P
+
1
PME
n
ode
commit
|
commitdiff
|
tree
2015-06-30
Berk
Hess
Add chec
k
s for inefficient res
o
ur
c
e usage
commit
|
commitdiff
|
tree
2015-06-29
Berk Hess
Impr
o
ve
DLB+PME tu
n
i
n
g with
G
PUs
commit
|
commitdiff
|
tree
2015-06-27
Berk Hess
I
mprove pai
r
search thr
e
ad load bala
n
ce
commit
|
commitdiff
|
tree
2015-06-27
Berk Hess
Improved
t
h
e
intr
a
-GPU loa
d
balancing
commit
|
commitdiff
|
tree
2015-06-27
Berk Hess
Reduce t
h
e
u
s
e o
f
nbnxn_consts
.
h
commit
|
commitdiff
|
tree
2015-06-27
Berk Hess
Co
r
r
ected nstcalc
l
r/nstfep/nst_r
e
p
l_ex che
c
k
s
commit
|
commitdiff
|
tree
2015-06-26
Berk Hess
Fix
e
d V
e
rle
t
buffer is
s
u
e
with 2
-
wide SI
M
D
commit
|
commitdiff
|
tree
2015-06-25
Berk Hess
In
t
e
r
m
o
lecular bonded interaction suppor
t
added
commit
|
commitdiff
|
tree
2015-06-25
Berk Hess
Re
e
nabled SIMD
kernels without cut-offs
commit
|
commitdiff
|
tree
2015-06-24
Be
r
k Hess
GPU Ewald
table k
e
rnel now uses CPU spacing
commit
|
commitdiff
|
tree
2015-06-24
Berk
H
ess
Avoid GPU s
e
lection wit
h
GPU emulation
commit
|
commitdiff
|
tree
2015-06-24
Berk Hess
Min
o
r
reformatting
of SIMD mismat
c
h message
commit
|
commitdiff
|
tree
2015-06-24
Ber
k
Hess
A
d
d sug
a
r to pr
i
nt empty
l
ine in printBinaryInformati
o
n
commit
|
commitdiff
|
tree
2015-06-22
Berk
Hess
Fix g
_
energy average
/
RMSD bu
g
commit
|
commitdiff
|
tree
2015-06-22
Be
r
k H
e
ss
Update launch
con
f
iguration for physical nodes
commit
|
commitdiff
|
tree
2015-06-22
B
erk He
s
s
Av
o
i
d
fp except
i
o
ns in pair s
e
arch
debug
commit
|
commitdiff
|
tree
2015-06-22
Berk
H
ess
Replaced hardware threa
d
s by
l
ogical cores in output
commit
|
commitdiff
|
tree
2015-06-18
Berk
He
s
s
R
e
duce
d
t
h
e c
o
s
t of the
p
ull com
m
un
i
cation
commit
|
commitdiff
|
tree
2015-06-17
Berk Hess
Refactored pull
d
a
t
a stru
c
tures
commit
|
commitdiff
|
tree
2015-06-16
Berk Hess
Added missing DD cycle counting
commit
|
commitdiff
|
tree
2015-06-16
Berk
H
ess
A
u
t
o
m
at
e
d the -gpu_id opt
i
on
commit
|
commitdiff
|
tree
2015-06-14
Berk Hess
Refac
t
ored
m
d
r
un resou
r
ce divis
i
on
commit
|
commitdiff
|
tree
2015-06-13
Berk Hess
Hard
w
a
r
e reporting now covers all node
s
commit
|
commitdiff
|
tree
2015-06-05
Berk Hess
Don't use PME r
a
n
k
s wit
h
GPUs and
-
npme=-1
commit
|
commitdiff
|
tree
2015-05-27
B
e
rk He
s
s
Refactor
i
ng of
PME load balancing
commit
|
commitdiff
|
tree
2015-05-23
Berk Hess
Re
m
oved stat
i
c from var
i
ables in gmx_lapack
commit
|
commitdiff
|
tree
2015-05-16
Berk Hess
LINCS thread
task
s
can now be i
n
dependent
commit
|
commitdiff
|
tree
2015-05-13
Berk Hess
F
i
xe
d
CU
D
A error
w
ith emp
t
y
d
omains
commit
|
commitdiff
|
tree
2015-05-13
Berk
H
ess
Fix se
g
v in g_covar
commit
|
commitdiff
|
tree
2015-05-11
Berk Hess
C
h
anged
F
FTW wa
r
ning
f
rom AVX
to no SSE
commit
|
commitdiff
|
tree
2015-05-07
Ber
k
Hess
R
emo
v
ed non-f
f
a
tomtypes f
r
o
m
oplsaa
an
d
cha
r
mm
2
7
commit
|
commitdiff
|
tree
2015-05-04
Berk Hess
Fi
x
ed GPU non-
l
ocal F copy local c
o
nditional
commit
|
commitdiff
|
tree
2015-04-28
Berk Hess
Re-enabled F
M
A for AVX-128-F
M
A
commit
|
commitdiff
|
tree
2015-04-22
Berk Hes
s
Merg
e
bra
n
ch 'relea
s
e
-5-0'
commit
|
commitdiff
|
tree
2015-04-17
Ber
k
Hes
s
A
d
d value_ref and
v
alue to p
u
ll_coo
r
d
_
t
commit
|
commitdiff
|
tree
2015-04-17
Berk Hes
s
Correct -ntmpi auto f
o
r intel n
e
halem and older
commit
|
commitdiff
|
tree
2015-04-08
Berk Hess
Ad
d
ed
pu
l
l
geome
t
ry direction-rela
t
i
ve
commit
|
commitdiff
|
tree
2015-04-01
Berk He
s
s
Co
r
rected for
c
e-sw
i
tch manual section
commit
|
commitdiff
|
tree
2015-03-19
Berk He
s
s
Removed red
u
ction of dH/dl without F
E
commit
|
commitdiff
|
tree
2015-03-12
B
erk Hess
Fixed mdrun fp
e
xce
p
ti
o
n
with -debug
commit
|
commitdiff
|
tree
2015-03-11
Be
r
k
H
ess
Added update x copy-back to update timer
commit
|
commitdiff
|
tree
2015-03-11
B
e
rk Hess
Reduced cost of
B
erendsen pressure coup
l
ing
commit
|
commitdiff
|
tree
2015-03-06
Berk Hess
Improve threading
o
f
bondeds
commit
|
commitdiff
|
tree
2015-03-05
Ber
k
Hess
Made DD e
x
clusion processi
n
g mo
r
e e
f
fici
e
nt
commit
|
commitdiff
|
tree
2015-03-05
Berk Hess
S
I
M
D acc
e
leration f
o
r LINCS
commit
|
commitdiff
|
tree
2015-03-04
Ber
k
Hess
Allow pull grou
p
s of 1 atom with mass
0
commit
|
commitdiff
|
tree
2015-03-04
Berk Hess
COM pulli
n
g
options per coord, improved cyli
n
der
commit
|
commitdiff
|
tree
2015-03-03
Berk
Hess
Fix div by zero
i
n PP/P
M
E rati
o
commit
|
commitdiff
|
tree
2015-03-02
Berk Hess
Added
p
arentheses for cas
t
s i
n
SIMD
macros
commit
|
commitdiff
|
tree
2015-02-24
Berk Hess
Fixed parallel distribution and threa
d
count report
i
ng
commit
|
commitdiff
|
tree
2015-02-12
B
e
rk Hes
s
R
e-f
i
xe
d
P
ME
bug with
h
igh O
p
enMP
th
r
ea
d
count
commit
|
commitdiff
|
tree
2015-02-06
Berk Hess
Re
-
e
nabled SI
M
D for angles and dihedrals
commit
|
commitdiff
|
tree
2015-02-04
Berk Hess
Correct CU
D
A kernel ene
r
gy flag
commit
|
commitdiff
|
tree
2015-01-21
Berk Hess
Corre
c
ted
R
DTSCP warning text
commit
|
commitdiff
|
tree
2015-01-15
Ber
k
Hes
s
Fix a
l
location i
s
su
e
with VV in
t
egr
a
t
o
r
commit
|
commitdiff
|
tree
2014-12-22
Berk Hess
Fixed pbc=xy + 2 walls +
V
erle
t
scheme
commit
|
commitdiff
|
tree
2014-12-22
Berk Hess
Fix bug FE + GPU
+
2/3D domain
d
ecomp
o
sition
commit
|
commitdiff
|
tree
2014-12-11
Berk Hess
A
d
d
ed grompp error for pulling to neg
a
ti
v
e distance
commit
|
commitdiff
|
tree
2014-12-09
Berk
H
ess
Fix
r
ece
n
t bug w
i
th t
r
i
l
i
n
i
c 1
D
D
D
commit
|
commitdiff
|
tree
2014-12-08
Berk Hess
Fixed pull co
o
rd init
w
i
t
h ra
t
e!=0, t_start!=0
commit
|
commitdiff
|
tree
2014-12-08
Berk He
s
s
Added PBC note to
comm-m
o
d
e
=angular warning
commit
|
commitdiff
|
tree
2014-12-05
Berk
H
e
s
s
Make dom
d
ec a proper module
commit
|
commitdiff
|
tree
2014-12-05
Berk Hess
Clarifi
e
d gro
m
pp pu
l
l error me
s
s
a
g
es
commit
|
commitdiff
|
tree
2014-12-05
Ber
k
Hess
Avoid race on dvdl with Verlet+
O
penMP+LINCS+
F
E+VV
commit
|
commitdiff
|
tree
next