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Made t_inputrec const in PME load balancing
2015-12-02
Berk Hess
Ma
d
e t_i
n
putrec const in PME l
o
ad balanc
i
ng
commit
|
commitdiff
|
tree
2015-12-01
Ber
k
Hes
s
Pul
l
group
c
ount for
coo
r
ds
stored in
tpr
commit
|
commitdiff
|
tree
2015-11-18
Berk Hess
Rem
o
ved Reaction
-
Field-
n
ec
commit
|
commitdiff
|
tree
2015-11-14
B
e
r
k Hess
O
ptim
i
z
e
d
the b
o
nded t
h
read force redu
c
tion
commit
|
commitdiff
|
tree
2015-11-11
Berk Hess
F
ixed (
h
armless)
f
p exception in wallcycle
_
sum
commit
|
commitdiff
|
tree
2015-11-09
Berk H
e
ss
Correct LINC
S
d
Hdl contribu
t
ion
commit
|
commitdiff
|
tree
2015-11-03
Berk Hess
Fix no w
a
llc
y
c
l
e
sup
p
ort
commit
|
commitdiff
|
tree
2015-11-03
Berk
H
ess
Remove
d
nbnxn ke
r
nel b
l
endv optimizati
o
n
commit
|
commitdiff
|
tree
2015-11-02
B
e
rk Hes
s
F
i
x intermo
l
ecular inte
r
actions
w
ith sm
a
ll mo
l
s
commit
|
commitdiff
|
tree
2015-10-15
Berk
Hess
Fixed nbnxn_4xN perfo
r
mance regre
s
sion
commit
|
commitdiff
|
tree
2015-10-07
B
erk H
e
ss
Fi
x
bugs w
i
th inte
r
mol in
t
eractions an
d
DD
commit
|
commitdiff
|
tree
2015-10-01
Berk Hess
Remove
d
CU
D
A polling
w
ait
commit
|
commitdiff
|
tree
2015-09-27
Berk Hess
M
o
ve gmx_domdec_comm_t definition
commit
|
commitdiff
|
tree
2015-09-22
Berk Hess
Rem
o
ve
d
useless mul
t
iple
s
hifts in pbc
.
cpp
commit
|
commitdiff
|
tree
2015-09-16
Berk Hes
s
Split n
b
nx
n
_grid
.
c off from n
b
nxn_searc
h
.
c
commit
|
commitdiff
|
tree
2015-09-15
Be
r
k H
e
ss
Detect inc
o
rrect c
y
cle c
o
unt
i
ng
commit
|
commitdiff
|
tree
2015-08-25
Berk Hess
Simplif
y
c
h
a
n
g
i
n
g
the tpx_version
commit
|
commitdiff
|
tree
2015-08-14
Berk Hess
M
a
ke mdrun
-
nt wor
k
again
commit
|
commitdiff
|
tree
2015-08-13
Berk
Hess
Added set_
p
ull_coord_reference_value
commit
|
commitdiff
|
tree
2015-08-12
Berk Hess
Added const q
u
alifiers to cor
e
MD routines
commit
|
commitdiff
|
tree
2015-07-08
Berk Hes
s
Se
p
arated bo
n
ded and Ewald corr
e
c
ti
o
n threading
commit
|
commitdiff
|
tree
2015-07-06
B
e
rk Hess
F
ix too small
G
PU pair cou
n
t
estimates
commit
|
commitdiff
|
tree
2015-07-06
Berk Hes
s
Fix bug in
G
PU list balancing
commit
|
commitdiff
|
tree
2015-07-05
Berk H
e
ss
Fix
D
D DLB sta
t
e issue
commit
|
commitdiff
|
tree
2015-07-05
Ber
k
Hess
Fix bug in GPU list balancing
commit
|
commitdiff
|
tree
2015-07-04
Ber
k
Hes
s
Obey OpenMP thread count limit with
t
MPI
commit
|
commitdiff
|
tree
2015-07-04
Berk Hess
Fix two PME DLB trig
g
er issues
commit
|
commitdiff
|
tree
2015-07-03
Berk H
e
ss
Correct
g
romp
p
pull warnin
g
message
commit
|
commitdiff
|
tree
2015-06-30
B
erk Hess
Fix i
n
consistent O
p
enM
P
automation
commit
|
commitdiff
|
tree
2015-06-30
Berk Hess
e
nabled 1 PP + 1 PM
E
node
commit
|
commitdiff
|
tree
2015-06-30
B
erk Hess
Add ch
e
cks for i
n
e
f
f
i
cient re
s
ourc
e
us
a
ge
commit
|
commitdiff
|
tree
2015-06-29
Berk Hess
Improve DLB+PM
E
t
u
ning with
G
P
Us
commit
|
commitdiff
|
tree
2015-06-27
Berk
H
ess
Improve
pair s
e
arch th
r
ead load balance
commit
|
commitdiff
|
tree
2015-06-27
Berk
H
ess
I
m
prov
e
d
t
he intra-GPU load balancing
commit
|
commitdiff
|
tree
2015-06-27
Ber
k
H
e
ss
Reduce the
u
se of nbnxn_consts
.
h
commit
|
commitdiff
|
tree
2015-06-27
Berk Hess
C
o
rrected
nstca
l
cl
r
/
n
stfep/nst_r
e
p
l_ex checks
commit
|
commitdiff
|
tree
2015-06-26
Berk
Hess
Fixed Verlet
b
uffer iss
u
e
wi
t
h 2-wide SIMD
commit
|
commitdiff
|
tree
2015-06-25
Berk Hess
I
ntermolecular bonded interact
i
on support added
commit
|
commitdiff
|
tree
2015-06-25
Berk Hess
Reenable
d
SIMD k
e
rne
l
s without c
u
t-offs
commit
|
commitdiff
|
tree
2015-06-24
Berk Hess
GPU Ewald table ker
n
el now uses CPU spacing
commit
|
commitdiff
|
tree
2015-06-24
Berk Hess
Avoi
d
G
P
U
s
el
e
ction
w
i
th G
P
U emulation
commit
|
commitdiff
|
tree
2015-06-24
Berk Hess
M
i
n
or reformatting of SIMD mismatch message
commit
|
commitdiff
|
tree
2015-06-24
Berk Hes
s
Add sugar to
print empty
l
ine in
printBinaryInf
o
r
m
a
tion
commit
|
commitdiff
|
tree
2015-06-22
Berk Hess
Fi
x
g_energ
y
aver
a
ge/RMSD bug
commit
|
commitdiff
|
tree
2015-06-22
Berk Hess
U
pdate launch con
f
iguration for ph
y
sical nodes
commit
|
commitdiff
|
tree
2015-06-22
Ber
k
He
s
s
Avoid fp ex
c
epti
o
ns in pair sear
c
h de
b
ug
commit
|
commitdiff
|
tree
2015-06-22
Ber
k
Hess
Re
p
la
c
ed
h
ar
d
ware thre
a
ds by
l
ogical
cores i
n
o
u
t
put
commit
|
commitdiff
|
tree
2015-06-18
Berk
H
ess
R
e
duced the cost of the pull communicatio
n
commit
|
commitdiff
|
tree
2015-06-17
Berk He
s
s
Refac
t
ored
pull
dat
a
s
t
ructures
commit
|
commitdiff
|
tree
2015-06-16
Berk Hess
Added missing DD c
y
cl
e
co
u
nting
commit
|
commitdiff
|
tree
2015-06-16
Berk
H
ess
Automated the -gpu_id option
commit
|
commitdiff
|
tree
2015-06-14
Be
r
k Hess
Refactored mdrun resource division
commit
|
commitdiff
|
tree
2015-06-13
Berk
H
ess
Hardw
a
re reporti
n
g now covers all nodes
commit
|
commitdiff
|
tree
2015-06-05
Berk Hess
Don't use PME ranks with
G
PUs and -npme=-1
commit
|
commitdiff
|
tree
2015-05-27
Berk Hess
Refacto
r
i
ng of PME load bal
a
ncing
commit
|
commitdiff
|
tree
2015-05-23
Berk Hess
R
emoved stat
i
c from varia
b
l
es in gmx_lapack
commit
|
commitdiff
|
tree
2015-05-16
Berk Hess
L
INCS
thread tasks
can now be
i
ndepe
n
d
e
nt
commit
|
commitdiff
|
tree
2015-05-13
Berk Hess
Fi
x
e
d CUDA e
r
r
o
r with em
p
t
y
domains
commit
|
commitdiff
|
tree
2015-05-13
Berk
He
s
s
Fix se
g
v in g_cova
r
commit
|
commitdiff
|
tree
2015-05-11
Ber
k
Hess
C
hanged F
F
T
W
warning from AVX to no SSE
commit
|
commitdiff
|
tree
2015-05-07
Berk Hess
Re
m
oved
non
-
ff atomtypes fro
m
o
p
lsaa and charmm27
commit
|
commitdiff
|
tree
2015-05-04
B
erk H
e
ss
Fixed GPU non-
l
o
c
al F copy local conditiona
l
commit
|
commitdiff
|
tree
2015-04-28
Berk Hess
Re-enabled FMA for AVX-128-FMA
commit
|
commitdiff
|
tree
2015-04-22
Berk Hess
M
erge branch 'release-5-0'
commit
|
commitdiff
|
tree
2015-04-17
Ber
k
Hes
s
Add value
_
ref and value t
o
pull_
c
oord
_
t
commit
|
commitdiff
|
tree
2015-04-17
Berk H
e
ss
Correct -ntmpi auto for intel ne
h
alem an
d
older
commit
|
commitdiff
|
tree
2015-04-08
B
e
r
k Hess
Added pull ge
o
metr
y
direct
i
on-relative
commit
|
commitdiff
|
tree
2015-04-01
Berk Hess
Corrected forc
e
-switch manu
a
l section
commit
|
commitdiff
|
tree
2015-03-19
B
e
r
k
Hess
Removed
re
d
uction of dH/dl
withou
t
FE
commit
|
commitdiff
|
tree
2015-03-12
Berk Hes
s
Fixed
mdrun
f
p exception with -
d
ebug
commit
|
commitdiff
|
tree
2015-03-11
Berk Hess
Added update x copy-back t
o
update time
r
commit
|
commitdiff
|
tree
2015-03-11
B
e
rk He
s
s
Re
d
uce
d
cost of
B
er
e
nd
s
e
n
pressure coup
l
ing
commit
|
commitdiff
|
tree
2015-03-06
Berk Hess
Improve
t
hreading of bonde
d
s
commit
|
commitdiff
|
tree
2015-03-05
Berk Hess
M
a
de DD e
x
cl
u
sion pro
c
essing more effic
i
ent
commit
|
commitdiff
|
tree
2015-03-05
B
erk H
e
s
s
SIM
D
a
cceleration for
L
INCS
commit
|
commitdiff
|
tree
2015-03-04
Berk H
e
ss
Al
l
ow
pull groups of 1 atom w
i
th mass 0
commit
|
commitdiff
|
tree
2015-03-04
Berk He
s
s
COM p
u
lling
option
s
p
er coord, impro
v
ed cylinder
commit
|
commitdiff
|
tree
2015-03-03
B
erk
H
ess
Fi
x
d
iv by zero i
n
PP/PM
E
ratio
commit
|
commitdiff
|
tree
2015-03-02
Berk Hess
Ad
d
ed paren
t
heses f
o
r casts in S
I
MD macros
commit
|
commitdiff
|
tree
2015-02-24
Berk
H
ess
Fix
e
d
paral
l
el dist
r
ib
u
tion and thr
e
ad count repor
t
i
ng
commit
|
commitdiff
|
tree
2015-02-12
Ber
k
Hess
Re-fixed PME bug with hi
g
h Op
e
nMP thread c
o
u
nt
commit
|
commitdiff
|
tree
2015-02-06
B
erk
H
ess
Re-enabled SIM
D
for
a
ngl
e
s and dihedrals
commit
|
commitdiff
|
tree
2015-02-04
B
erk He
s
s
C
o
rrect CUDA kern
e
l energy flag
commit
|
commitdiff
|
tree
2015-01-21
Berk H
e
s
s
Corrected RDTSCP warning
t
e
x
t
commit
|
commitdiff
|
tree
2015-01-15
Berk Hess
Fix all
o
cation issue with V
V
integrator
commit
|
commitdiff
|
tree
2014-12-22
Berk Hess
Fix
e
d p
b
c=xy + 2 wal
l
s + Verl
e
t
scheme
commit
|
commitdiff
|
tree
2014-12-22
Ber
k
H
e
ss
F
ix bug FE
+
GPU +
2/3D domain decomposition
commit
|
commitdiff
|
tree
2014-12-11
Berk
Hess
Ad
d
ed grom
p
p error for pu
l
l
i
ng to ne
g
at
i
ve distan
c
e
commit
|
commitdiff
|
tree
2014-12-09
Berk Hes
s
Fix re
c
ent bug with trilinic 1D DD
commit
|
commitdiff
|
tree
2014-12-08
Berk Hess
Fixed
pull c
o
ord i
n
it with rate!=0,
t
_
start!
=
0
commit
|
commitdiff
|
tree
2014-12-08
B
e
r
k
Hess
Added PBC note to com
m
-mode=angular warning
commit
|
commitdiff
|
tree
2014-12-05
Berk
Hess
Make dom
d
ec a proper module
commit
|
commitdiff
|
tree
2014-12-05
Berk Hess
Clarified gromp
p
pu
l
l e
r
ror messages
commit
|
commitdiff
|
tree
2014-12-05
Berk Hes
s
Avoi
d
race on
d
v
d
l with Verlet+OpenMP+LINCS+FE+VV
commit
|
commitdiff
|
tree
2014-12-01
B
er
k
Hess
Added
wa
r
ning
for unnecessary soft-cor
e
commit
|
commitdiff
|
tree
2014-11-26
Be
r
k Hess
Fixed tric
l
inic
1xNx1 domain decom
p
osit
i
on
commit
|
commitdiff
|
tree
2014-11-25
Berk Hes
s
Fixed twi
n
-range + freeze + c
o
n
straints
commit
|
commitdiff
|
tree
2014-11-24
Ber
k
Hess
Avoi
d
NaN in rlist bu
f
f
e
r
calc
u
lation
commit
|
commitdiff
|
tree
2014-11-12
Berk Hes
s
Corrected
pa
r
ameter fo
r
sort
i
ng on sear
c
h grid
commit
|
commitdiff
|
tree
2014-11-12
Berk Hess
Fi
x
D
D bonded
interaction range print
commit
|
commitdiff
|
tree
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