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Add const to thread-MPI functions
2015-12-02
Be
r
k Hess
M
a
de t
_
inputrec const in
P
ME load ba
l
ancing
commit
|
commitdiff
|
tree
2015-12-01
Berk He
s
s
Pull
g
ro
u
p count for coords stored
in tpr
commit
|
commitdiff
|
tree
2015-11-19
Berk He
s
s
R
e
moved mdrun fatal_error with P3
M
-AD
commit
|
commitdiff
|
tree
2015-11-18
Berk
H
e
ss
Removed Reacti
o
n-Fi
e
ld-nec
commit
|
commitdiff
|
tree
2015-11-14
Berk Hess
Op
t
imi
z
e
d the
bonded thread
force reduction
commit
|
commitdiff
|
tree
2015-11-11
Berk H
e
ss
Fixed
(harmless) fp
ex
c
eption in
wallcycl
e
_
s
u
m
commit
|
commitdiff
|
tree
2015-11-09
Berk Hess
Correct LINC
S
dHdl contribu
t
i
o
n
commit
|
commitdiff
|
tree
2015-11-03
Berk Hess
Fix no wallcyc
l
e support
commit
|
commitdiff
|
tree
2015-11-03
B
erk H
e
s
s
Removed nbnxn kern
e
l blendv o
p
timization
commit
|
commitdiff
|
tree
2015-11-02
Ber
k
Hes
s
Fi
x
intermolecula
r
i
nteractions with small mols
commit
|
commitdiff
|
tree
2015-10-15
Berk Hess
Fi
x
ed nbnxn_
4
x
N
p
e
r
formance reg
r
es
s
ion
commit
|
commitdiff
|
tree
2015-10-07
Ber
k
Hess
Fix bugs with i
n
termol interactions a
n
d DD
commit
|
commitdiff
|
tree
2015-10-01
Berk Hess
Remove
d
CUDA pol
l
ing wait
commit
|
commitdiff
|
tree
2015-09-27
Berk
Hess
Move gmx_domdec_comm_t de
f
in
i
t
i
on
commit
|
commitdiff
|
tree
2015-09-22
Ber
k
Hess
Rem
o
ved use
l
ess
m
ultiple
s
hif
t
s
i
n pb
c
.
cpp
commit
|
commitdiff
|
tree
2015-09-16
Berk Hess
Split n
b
nxn_grid
.
c o
f
f
from nb
n
xn_sea
r
ch
.
c
commit
|
commitdiff
|
tree
2015-09-15
Ber
k
H
e
ss
Detect incorrect cyc
l
e co
u
n
ting
commit
|
commitdiff
|
tree
2015-08-25
Ber
k
Hess
S
impli
f
y
c
hanging the tpx_version
commit
|
commitdiff
|
tree
2015-08-14
Berk
Hess
Make mdrun -nt work agai
n
commit
|
commitdiff
|
tree
2015-08-13
Berk H
e
ss
A
d
d
e
d
s
et_pull_c
o
ord_r
e
ference_value
commit
|
commitdiff
|
tree
2015-08-12
Berk
H
ess
A
d
ded
c
onst
qualifiers to
c
ore
M
D
r
out
i
nes
commit
|
commitdiff
|
tree
2015-07-08
Berk
H
ess
Separated bonde
d
an
d
Ew
a
ld correctio
n
t
hreading
commit
|
commitdiff
|
tree
2015-07-06
Berk H
e
ss
Fix too s
m
all GP
U
pair co
u
nt estimates
commit
|
commitdiff
|
tree
2015-07-06
Berk Hess
Fix bug in
G
PU list ba
l
an
c
ing
commit
|
commitdiff
|
tree
2015-07-05
Berk Hess
Fi
x
DD D
L
B state issue
commit
|
commitdiff
|
tree
2015-07-05
Berk Hess
Fix bug in
G
P
U list balancing
commit
|
commitdiff
|
tree
2015-07-04
Berk Hess
O
b
ey OpenMP
thread count limit
with tMP
I
commit
|
commitdiff
|
tree
2015-07-04
Be
r
k Hess
F
i
x
t
w
o PME DLB tr
i
gger issue
s
commit
|
commitdiff
|
tree
2015-07-03
Berk Hess
C
o
rrect
gr
o
m
pp pull
w
arning message
commit
|
commitdiff
|
tree
2015-06-30
Berk Hess
Fix inconsistent OpenMP au
t
omation
commit
|
commitdiff
|
tree
2015-06-30
Berk Hess
enabled 1 PP + 1
PME n
o
de
commit
|
commitdiff
|
tree
2015-06-30
Berk Hess
A
d
d
checks for
ineff
i
cient
r
e
s
our
c
e us
a
g
e
commit
|
commitdiff
|
tree
2015-06-29
B
erk Hess
Impr
o
ve DLB+PME tuning with
GP
U
s
commit
|
commitdiff
|
tree
2015-06-27
Berk Hess
Improve pair search
threa
d
loa
d
bal
a
nce
commit
|
commitdiff
|
tree
2015-06-27
Berk H
e
ss
Impro
v
ed th
e
intra
-
GPU
l
o
ad balancing
commit
|
commitdiff
|
tree
2015-06-27
B
erk Hess
Reduce the use of nbnxn_consts
.
h
commit
|
commitdiff
|
tree
2015-06-27
Berk Hess
Corrected nstcalclr/nstfep/nst_repl_ex checks
commit
|
commitdiff
|
tree
2015-06-26
B
e
rk Hes
s
F
i
x
e
d
V
e
rlet buffer
issue with 2-wide S
I
MD
commit
|
commitdiff
|
tree
2015-06-25
Berk Hess
Inter
m
olec
u
lar bonded interaction supp
o
rt
a
d
d
ed
commit
|
commitdiff
|
tree
2015-06-25
Berk
He
s
s
Reenabled SIM
D
kernels without cut-offs
commit
|
commitdiff
|
tree
2015-06-24
Berk Hess
GP
U
E
w
a
ld table kernel
n
ow
u
ses CP
U
sp
a
cing
commit
|
commitdiff
|
tree
2015-06-24
Berk Hess
A
v
o
i
d
GP
U
selecti
o
n
w
ith GP
U
e
mulation
commit
|
commitdiff
|
tree
2015-06-24
Berk H
e
ss
Minor reformatting of SIMD
mismatch message
commit
|
commitdiff
|
tree
2015-06-24
Berk Hess
Add sugar
to print empty line in
p
rintBin
a
ryInformation
commit
|
commitdiff
|
tree
2015-06-22
Berk
He
s
s
Fix g_
e
nergy avera
g
e
/
R
M
SD bug
commit
|
commitdiff
|
tree
2015-06-22
Berk Hess
Update
laun
c
h configu
r
ation
f
or ph
y
si
c
al nodes
commit
|
commitdiff
|
tree
2015-06-22
Ber
k
He
s
s
Avoid fp exce
p
tions in pair s
e
arc
h
debug
commit
|
commitdiff
|
tree
2015-06-22
B
erk Hess
Replaced har
d
ware thre
a
ds by l
o
gical core
s
in output
commit
|
commitdiff
|
tree
2015-06-18
Berk Hes
s
Reduced the cost
o
f the pull communication
commit
|
commitdiff
|
tree
2015-06-17
Berk H
e
s
s
Ref
a
c
tored pu
l
l dat
a
s
t
ructures
commit
|
commitdiff
|
tree
2015-06-16
B
erk
H
e
s
s
A
d
ded m
i
ssin
g
DD cycle co
u
nting
commit
|
commitdiff
|
tree
2015-06-16
Berk He
s
s
Autom
a
ted th
e
-
gpu_
i
d option
commit
|
commitdiff
|
tree
2015-06-14
B
e
rk
Hes
s
Refactored mdrun reso
u
r
ce division
commit
|
commitdiff
|
tree
2015-06-13
Berk Hess
H
a
rdware reporting n
o
w covers all nodes
commit
|
commitdiff
|
tree
2015-06-05
Ber
k
Hess
Do
n
't use
P
ME r
a
nks
w
ith G
P
Us and -npm
e
=-1
commit
|
commitdiff
|
tree
2015-05-27
Ber
k
Hes
s
R
e
factor
i
ng of PME load balancing
commit
|
commitdiff
|
tree
2015-05-23
B
erk Hes
s
Rem
o
ved static from variables
in gmx
_
lapack
commit
|
commitdiff
|
tree
2015-05-16
Berk Hess
L
I
NCS t
h
read
t
a
sks c
a
n
n
o
w
be independent
commit
|
commitdiff
|
tree
2015-05-13
Berk H
e
ss
Fixed CUDA error wi
t
h empty domains
commit
|
commitdiff
|
tree
2015-05-13
Berk Hess
Fi
x
s
egv in g
_
covar
commit
|
commitdiff
|
tree
2015-05-11
Berk Hess
Changed FFTW
w
arn
i
ng
f
r
om A
V
X to no SSE
commit
|
commitdiff
|
tree
2015-05-07
B
erk
He
s
s
Removed non-ff atomtyp
e
s
from op
l
saa and charmm27
commit
|
commitdiff
|
tree
2015-05-04
Berk
Hess
Fixed
GPU non-lo
c
al F copy l
o
cal condi
t
i
o
nal
commit
|
commitdiff
|
tree
2015-04-28
Be
r
k
H
es
s
R
e-enabled
F
MA for AVX-128-F
M
A
commit
|
commitdiff
|
tree
2015-04-22
Berk Hess
Me
r
g
e
branch 'releas
e
-5-0'
commit
|
commitdiff
|
tree
2015-04-17
Ber
k
Hess
A
d
d value_
r
ef and
v
alue t
o
pull_coord_t
commit
|
commitdiff
|
tree
2015-04-17
Berk
He
s
s
Correct
-
ntm
p
i
auto for in
t
el nehalem a
n
d
older
commit
|
commitdiff
|
tree
2015-04-08
Berk Hess
Ad
d
ed pull geometry direc
t
ion-relative
commit
|
commitdiff
|
tree
2015-04-01
B
erk Hess
Corrected force-switch man
u
a
l section
commit
|
commitdiff
|
tree
2015-03-19
Berk Hess
Re
m
o
v
e
d
r
eduction of dH/dl w
i
thout F
E
commit
|
commitdiff
|
tree
2015-03-12
Ber
k
Hes
s
F
ixed mdrun fp excep
t
ion with -de
b
ug
commit
|
commitdiff
|
tree
2015-03-11
Berk Hess
Added update x copy-b
a
ck to update ti
m
er
commit
|
commitdiff
|
tree
2015-03-11
Berk Hess
Reduced cost of Berendsen pressure coupling
commit
|
commitdiff
|
tree
2015-03-06
Berk Hess
I
m
p
r
ove threading of bo
n
deds
commit
|
commitdiff
|
tree
2015-03-05
B
erk H
e
s
s
Made DD exclusion processing more e
f
ficien
t
commit
|
commitdiff
|
tree
2015-03-05
B
erk Hess
SIMD accel
e
ration for LINCS
commit
|
commitdiff
|
tree
2015-03-04
Berk Hess
A
llow pul
l
groups
of
1 atom with mass 0
commit
|
commitdiff
|
tree
2015-03-04
Be
r
k
Hess
C
O
M pulling option
s
p
er coord, i
m
proved cylinder
commit
|
commitdiff
|
tree
2015-03-03
Berk Hess
Fix div by zero in PP/PME rati
o
commit
|
commitdiff
|
tree
2015-03-02
Be
r
k Hess
Added
p
arent
h
eses for
casts in SIMD macro
s
commit
|
commitdiff
|
tree
2015-02-24
Berk He
s
s
F
ix
e
d parallel di
s
tribution and
t
h
read count reporting
commit
|
commitdiff
|
tree
2015-02-12
Berk H
e
ss
Re-fi
x
e
d PME bug with h
i
gh OpenMP thr
e
ad count
commit
|
commitdiff
|
tree
2015-02-06
Ber
k
H
ess
Re-
e
nabled S
I
M
D for angles
a
nd dihedrals
commit
|
commitdiff
|
tree
2015-02-04
Ber
k
H
e
s
s
Cor
r
ect C
U
D
A kernel energy flag
commit
|
commitdiff
|
tree
2015-01-21
Be
r
k Hess
Correct
e
d
R
D
T
SCP w
a
rning text
commit
|
commitdiff
|
tree
2015-01-15
Berk H
e
ss
Fix alloca
t
ion i
s
s
ue with VV i
n
tegrat
o
r
commit
|
commitdiff
|
tree
2014-12-22
B
e
r
k Hess
Fixed
pbc=
x
y +
2 wa
l
ls + Verlet scheme
commit
|
commitdiff
|
tree
2014-12-22
Berk
H
es
s
F
ix bug FE + G
P
U
+
2/3D doma
i
n decomposition
commit
|
commitdiff
|
tree
2014-12-11
Berk Hes
s
Adde
d
grompp e
r
ror for pulling to negative distance
commit
|
commitdiff
|
tree
2014-12-09
Ber
k
Hess
Fix
r
ecent
bug
w
i
th trili
n
i
c 1D DD
commit
|
commitdiff
|
tree
2014-12-08
Berk Hess
Fixed pull coord init
w
ith rate!=0, t_start!=0
commit
|
commitdiff
|
tree
2014-12-08
Berk He
s
s
Added PBC n
o
te to
c
omm-mode=angular wa
r
ning
commit
|
commitdiff
|
tree
2014-12-05
Ber
k
Hess
Make domdec
a
proper modul
e
commit
|
commitdiff
|
tree
2014-12-05
Berk Hess
C
l
arified grom
p
p
pull erro
r
mes
s
ag
e
s
commit
|
commitdiff
|
tree
2014-12-05
B
e
r
k Hess
Avoid race on dvdl with Verlet+OpenMP
+
LINCS+FE+VV
commit
|
commitdiff
|
tree
2014-12-01
B
e
rk
Hess
Added wa
r
ning for unnecess
a
ry sof
t
-
c
ore
commit
|
commitdiff
|
tree
2014-11-26
Berk
H
ess
Fi
x
e
d t
r
iclinic
1
x
Nx1 d
o
m
a
in decompos
i
tion
commit
|
commitdiff
|
tree
2014-11-25
Berk Hess
Fixed twin-range
+
f
r
e
e
z
e
+ constraints
commit
|
commitdiff
|
tree
2014-11-24
Berk Hess
Avoid N
a
N in rli
s
t buffer calculation
commit
|
commitdiff
|
tree
2014-11-12
Berk Hess
Corrected paramet
e
r
f
or
sor
t
ing on
search gri
d
commit
|
commitdiff
|
tree
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