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Clean up make_at2con
2018-06-06
Berk Hes
s
C
le
a
n
up
mak
e
_at2con
commit
|
commitdiff
|
tree
2018-06-05
B
e
rk Hess
Make nbnxn
_
gri
d
_t coun
t
s and sizes arrays
commit
|
commitdiff
|
tree
2018-05-24
Berk He
s
s
Fix grompp bug wit
h
blo
c
ks
o
f
s
ame molecules
commit
|
commitdiff
|
tree
2018-05-24
Be
r
k Hes
s
Sim
p
lif
y
idef_
f
e in
calc_lis
t
ed_la
m
bda
commit
|
commitdiff
|
tree
2018-05-24
Berk
Hess
Change
nbs i
n
nbv
t
o std::uniq
u
e
commit
|
commitdiff
|
tree
2018-05-24
Berk
Hess
Conv
e
rt gmx_domdec_master_t to C++
commit
|
commitdiff
|
tree
2018-05-23
Berk
H
ess
Spli
t
off collect
.
cpp from domdec
.
cpp
commit
|
commitdiff
|
tree
2018-05-23
Berk Hess
Co
n
vert nbnxn_s
e
a
r
c
h
to C++
commit
|
commitdiff
|
tree
2018-05-22
B
er
k
Hess
Change nbnxn grid r
e
allocation
commit
|
commitdiff
|
tree
2018-05-22
Berk Hess
Use std::vector in nbnxn_sear
c
h
_t
commit
|
commitdiff
|
tree
2018-05-22
Berk
H
ess
U
s
e
s
td:
:
v
e
ctor in nbnxn_grid_t
commit
|
commitdiff
|
tree
2018-05-18
B
erk Hes
s
Clean
u
p in nbnx
n
_g
r
id
.
cpp
commit
|
commitdiff
|
tree
2018-05-17
Ber
k
Hess
Split
o
ff domdec distributi
o
n and cellsizes
commit
|
commitdiff
|
tree
2018-05-17
Berk Hess
Split at
o
m redistribut
i
on off from dom
d
ec
.
cpp
commit
|
commitdiff
|
tree
2018-05-17
Berk Hess
Remo
v
e commrec fr
o
m set_ddbox()
commit
|
commitdiff
|
tree
2018-05-15
Berk Hess
Clean up PME
domain count passing
commit
|
commitdiff
|
tree
2018-05-03
B
erk Hess
Enable SIMD version of update
commit
|
commitdiff
|
tree
2018-04-27
Berk Hess
Remove pull
MPI cod
e
d
u
pl
i
c
a
t
i
on
commit
|
commitdiff
|
tree
2018-04-24
B
erk Hes
s
F
i
x indexing
i
ssu
e
i
n
t
h
e p
u
ll
code
commit
|
commitdiff
|
tree
2018-04-16
Berk Hess
Move natoms
_
mol out of gmx_molb
l
o
c
k_t
commit
|
commitdiff
|
tree
2018-04-09
Ber
k
Hess
Con
v
ert
gmx_
m
olblock_t to
C
++
commit
|
commitdiff
|
tree
2018-04-03
Be
r
k
Hess
Convert gmx_mtop_t t
o
C++
commit
|
commitdiff
|
tree
2018-04-03
B
erk Hess
Change warnin
p
f
ilenm to std::
s
trin
g
commit
|
commitdiff
|
tree
2018-04-03
Berk Hess
Do not calc
u
la
t
e COM
f
or pull grou
p
0
commit
|
commitdiff
|
tree
2018-03-29
B
er
k
Hess
Move fi
l
e openin
g
out of init_pu
l
l()
commit
|
commitdiff
|
tree
2018-03-29
Berk
Hess
Mo
d
ularize pull_coo
r
d_work_t
commit
|
commitdiff
|
tree
2018-03-28
Berk Hess
R
e
move
m
o
ls from gmx_mtop_t
commit
|
commitdiff
|
tree
2018-03-20
Be
r
k Hess
F
i
x
gmx dump AWH for
m
a
t
ting issue
commit
|
commitdiff
|
tree
2018-03-20
B
erk H
e
ss
D
i
s
a
llow sing
l
e simulati
o
n
w
ith mul
t
isim
commit
|
commitdiff
|
tree
2018-03-16
Berk H
e
ss
Correct
P
M
F
sign error in AWH
bias shar
i
ng
commit
|
commitdiff
|
tree
2018-03-16
Berk
H
ess
Fix recent mdrun signaling
b
ug
commit
|
commitdiff
|
tree
2018-03-15
Ber
k
H
e
ss
Fix virial with ex
t
ernal pull poten
t
ial and MP
I
commit
|
commitdiff
|
tree
2018-03-14
Berk He
s
s
Impro
v
e inter-sim
u
lation signaling
commit
|
commitdiff
|
tree
2018-03-14
B
erk Hess
Fi
x
mdrun signalling w
i
th A
W
H
bias shari
n
g
commit
|
commitdiff
|
tree
2018-03-14
Ber
k
H
e
ss
Fix COM pulling with external p
o
tent
i
al with #ranks
>
32
commit
|
commitdiff
|
tree
2018-03-14
Berk
H
ess
Fix pull b
u
g with geometry=direction-peri
o
dic
commit
|
commitdiff
|
tree
2018-03-13
Berk Hess
Ad
d
AWH fixes
t
o
release n
o
t
e
s
commit
|
commitdiff
|
tree
2018-03-13
Ber
k
H
e
ss
F
ix AWH ensemble
che
c
k
pointing
commit
|
commitdiff
|
tree
2018-03-13
Berk H
e
ss
Fix AWH deconvolution whe
n
sha
r
i
ng a bia
s
commit
|
commitdiff
|
tree
2018-03-09
Berk H
e
s
s
Correct pdb2
g
mx -missing
option
commit
|
commitdiff
|
tree
2018-03-07
Berk H
e
ss
Fix me
m
ory leak in
PME
commit
|
commitdiff
|
tree
2018-03-06
B
erk
H
e
s
s
Convert t_fi
l
enm
t
o C++
commit
|
commitdiff
|
tree
2018-03-06
Be
r
k Hess
M
ak
e
multi-atom TPI
reproduc
i
b
l
e
commit
|
commitdiff
|
tree
2018-03-05
Berk
Hess
Work arou
n
d gcc bug
wit
h
group kernel tables
commit
|
commitdiff
|
tree
2018-03-05
Be
r
k
Hess
Leav
e
null
p
tr opt in t_filenm
commit
|
commitdiff
|
tree
2018-03-02
Berk Hess
Fix cppcheck warning
commit
|
commitdiff
|
tree
2018-03-02
Ber
k
H
e
s
s
Fix A
W
H
b
ia
s
-sharing with parallel simulat
i
on
commit
|
commitdiff
|
tree
2018-03-01
Be
r
k He
s
s
Detect
AM
D
SMT topolo
g
y
commit
|
commitdiff
|
tree
2018-03-01
Berk Hess
Fix mdrun multisim wi
t
h
separate
PME ranks
commit
|
commitdiff
|
tree
2018-02-23
Be
r
k
H
ess
Fix md integrator
with Nose-Ho
o
ver
c
oupli
n
g
commit
|
commitdiff
|
tree
2018-02-22
Berk Hess
Simp
l
ify mdrun tMPI thread spawning
commit
|
commitdiff
|
tree
2018-02-16
Be
r
k Hess
Correct multisim MPI barrier
commit
|
commitdiff
|
tree
2018-02-14
Berk H
e
s
s
R
em
o
ve suppo
r
t for
t
p
x versio
n
before
5
8/gmx
4
.
0
commit
|
commitdiff
|
tree
2018-02-14
Be
r
k Hes
s
Fix
r
ange b
u
g
in add_selection_grou
p
s
in t
n
gio
.
cpp
commit
|
commitdiff
|
tree
2018-02-14
B
e
rk Hess
Fix gr
o
m
pp
net charge chec
k
commit
|
commitdiff
|
tree
2018-02-14
Berk He
s
s
Fix grompp net charge check
commit
|
commitdiff
|
tree
2018-02-08
Ber
k
Hess
U
se SIMD bondeds w
i
thout pert
u
r
bed i
n
t
eractions
commit
|
commitdiff
|
tree
2018-02-08
Be
r
k Hes
s
Allow
b
o
nds with distance=0
commit
|
commitdiff
|
tree
2018-02-05
Berk
Hess
Set
c
utoff modifiers in
f
orc
e
rec
commit
|
commitdiff
|
tree
2018-02-05
Ber
k
Hess
Fix assert
i
on f
a
ilure i
n
T
P
I
commit
|
commitdiff
|
tree
2018-01-30
Berk H
e
s
s
R
emoved
u
nused fla
g
PCA_CAN_R
E
AD_NODE
commit
|
commitdiff
|
tree
2018-01-18
Be
r
k Hess
Fix
C
OMM
removal on part of the system
commit
|
commitdiff
|
tree
2018-01-18
Berk Hess
A
d
d check in
g
rompp to a
v
oid a
s
ser
t
i
o
n
failure
commit
|
commitdiff
|
tree
2018-01-17
B
erk Hess
Replace stderr prin
t
s in filenm
.
cpp
by
a
s
sert
s
commit
|
commitdiff
|
tree
2018-01-17
B
erk He
s
s
Re-enable GPU
with walls
and 1 e
n
ergy group
commit
|
commitdiff
|
tree
2018-01-16
B
e
r
k
Hess
Remove
tumbling ice-cube warni
n
g
w
ith SD
commit
|
commitdiff
|
tree
2018-01-16
B
erk
H
ess
Avoid mdr
u
n echoing "
N
o
option -multi"
commit
|
commitdiff
|
tree
2018-01-09
Berk Hess
Rew
o
rd CPU/GPU imbalance note
s
commit
|
commitdiff
|
tree
2018-01-09
Berk Hes
s
Do not turn
on DLB at repl
i
ca
exchange
commit
|
commitdiff
|
tree
2018-01-08
B
erk Hess
F
ix tricl
i
nic
d
om
a
in decomposition
b
u
g
commit
|
commitdiff
|
tree
2017-12-19
B
erk Hess
Make ac
c
e
l
erati
o
n correct
i
on
VCM mo
d
e work
commit
|
commitdiff
|
tree
2017-12-19
Berk Hess
M
a
ke o
v
e
rsub
s
cr
i
ptio
n
warn
i
ng con
s
i
s
t
e
nt
commit
|
commitdiff
|
tree
2017-12-14
Berk H
e
ss
R
equire
-ntmpi
w
it
h
setting -ntomp wit
h
G
P
U
s
commit
|
commitdiff
|
tree
2017-12-12
Berk
H
ess
Check for large energy at first step
commit
|
commitdiff
|
tree
2017-12-12
Ber
k
Hess
Avoid yel
l
i
n
g
a
b
o
ut thread
pin
n
ing twi
c
e
commit
|
commitdiff
|
tree
2017-12-11
Berk Hess
Add grompp note for PR pcouple + position
r
estraints
commit
|
commitdiff
|
tree
2017-12-10
Berk Hess
Remove SIMD war
n
ing for AMD Zen
commit
|
commitdiff
|
tree
2017-12-10
B
erk
H
ess
T
o
ne down
n
ote a
b
o
ut not p
i
nning threads
commit
|
commitdiff
|
tree
2017-12-08
Berk Hess
Cor
r
ect Shake
t
est tolerances
commit
|
commitdiff
|
tree
2017-12-08
Berk H
e
ss
Add Viv
e
ca
Lindahl as contributor
commit
|
commitdiff
|
tree
2017-12-07
Ber
k
Hess
Choos
e
f
a
ster nbnxn
S
IMD kernels
o
n AMD Zen
commit
|
commitdiff
|
tree
2017-12-05
Berk
He
s
s
Fix DD
e
xa
c
t continuation bug
commit
|
commitdiff
|
tree
2017-12-04
Berk Hess
F
i
x pme gather in do
u
ble
w
ith
AV
X
(2)_128
commit
|
commitdiff
|
tree
2017-12-04
Be
r
k Hess
Merge "Merge branc
h
release-2016 i
n
to release-20
1
8
.
.
.
commit
|
commitdiff
|
tree
2017-12-04
Berk Hess
Fixed
i
nitial temperature
r
eporting
commit
|
commitdiff
|
tree
2017-12-04
B
erk Hess
Update mdrun
s
i
gna
l
h
e
lp text
commit
|
commitdiff
|
tree
2017-12-04
Berk Hess
Only st
o
p at nstlis
t
steps with -re
p
r
o
d
commit
|
commitdiff
|
tree
2017-12-03
Be
r
k Hess
Clea
r
vsite velocities f
o
r simple integr
a
to
r
s
commit
|
commitdiff
|
tree
2017-12-03
B
erk Hess
Tigh
t
en B-spline moduli si
n
gle pr
e
cisio
n
test
t
o
l
e
r
ance
.
.
.
commit
|
commitdiff
|
tree
2017-12-02
Berk Hess
Avoi
d
assertion
fai
l
ure
i
n
AWH
commit
|
commitdiff
|
tree
2017-11-29
Berk H
e
ss
C
h
a
ng
e
the GPU SM
T
cut-off to quadrat
i
c
commit
|
commitdiff
|
tree
2017-11-28
B
erk Hess
Update doc
u
mention of Nose-Hoover
o
utp
u
t
commit
|
commitdiff
|
tree
2017-11-28
Berk Hess
Refactor nbnxn exclusion settin
g
commit
|
commitdiff
|
tree
2017-11-28
B
e
rk He
s
s
Ext
e
nd gro
m
pp miss
i
ng energy te
r
m m
e
ssa
g
e
commit
|
commitdiff
|
tree
2017-11-27
Berk Hess
Enable auto thread pinning
with
thread limiting
commit
|
commitdiff
|
tree
2017-11-27
Berk Hess
Fix P
M
E
GPU w
i
t
h
walls
commit
|
commitdiff
|
tree
2017-11-25
Ber
k
H
e
ss
Fix compiler warning without MPI
commit
|
commitdiff
|
tree
2017-11-24
B
erk H
e
s
s
Disab
l
e
d
C
U
DA
timin
g
s
commit
|
commitdiff
|
tree
2017-11-24
Berk Hess
Speed up nbnxn buffer cl
e
aring
commit
|
commitdiff
|
tree
2017-11-24
Ber
k
Hess
L
i
mit SMT with PME on GPU
commit
|
commitdiff
|
tree
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