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Removed static from variables in gmx_lapack
2015-05-23
B
e
rk Hess
Remove
d
static f
r
om variables i
n
gmx_lapack
commit
|
commitdiff
|
tree
2015-05-16
Berk Hess
L
INCS thr
e
ad tasks can now
b
e
i
ndependent
commit
|
commitdiff
|
tree
2015-05-13
Berk Hess
Fixed CUDA
e
rror with empty domains
commit
|
commitdiff
|
tree
2015-05-13
B
erk Hess
Fix segv i
n
g_
c
ov
a
r
commit
|
commitdiff
|
tree
2015-05-11
Berk Hess
Cha
n
ged FFTW w
a
rning fro
m
AVX t
o
no SS
E
commit
|
commitdiff
|
tree
2015-05-07
B
e
rk He
s
s
Remo
v
ed non
-
f
f
atom
t
y
p
e
s
fr
o
m opls
a
a and charmm27
commit
|
commitdiff
|
tree
2015-05-04
Berk Hess
Fi
x
ed GPU
non-l
o
cal F copy local con
d
i
t
ional
commit
|
commitdiff
|
tree
2015-04-28
B
e
rk Hess
Re-enabled
F
MA for AVX-12
8
-FMA
commit
|
commitdiff
|
tree
2015-04-22
Berk Hess
Merge branch 'relea
s
e-5-0'
commit
|
commitdiff
|
tree
2015-04-17
Berk
Hess
Add value_ref and v
a
lue to pull
_
c
oord
_
t
commit
|
commitdiff
|
tree
2015-04-17
Berk Hess
Corr
e
ct -nt
m
pi auto for intel
n
e
h
al
e
m an
d
older
commit
|
commitdiff
|
tree
2015-04-08
Berk Hess
Add
e
d pull geometry d
i
rection-re
l
ative
commit
|
commitdiff
|
tree
2015-04-01
Berk
Hess
Correcte
d
forc
e
-
swi
t
c
h manual secti
o
n
commit
|
commitdiff
|
tree
2015-03-19
Berk Hess
Removed reduction o
f
dH/dl with
o
ut FE
commit
|
commitdiff
|
tree
2015-03-12
B
e
r
k
H
e
ss
F
ixed mdrun fp exceptio
n
with
-
d
ebu
g
commit
|
commitdiff
|
tree
2015-03-11
Be
r
k Hess
A
d
ded
up
d
ate
x
copy-back to update timer
commit
|
commitdiff
|
tree
2015-03-11
Be
r
k Hess
Redu
c
ed cost of B
e
rendsen pressure co
u
pling
commit
|
commitdiff
|
tree
2015-03-06
Berk Hess
Improve threading of bondeds
commit
|
commitdiff
|
tree
2015-03-05
Ber
k
Hess
Made
DD excl
u
sion proces
s
ing
m
ore efficient
commit
|
commitdiff
|
tree
2015-03-05
Berk Hess
SI
M
D
a
cceleration f
o
r LINCS
commit
|
commitdiff
|
tree
2015-03-04
Be
r
k
H
es
s
Al
l
ow pul
l
grou
p
s of 1 atom
w
ith
m
a
ss 0
commit
|
commitdiff
|
tree
2015-03-04
Be
r
k Hes
s
COM
p
u
lling option
s
per coord, i
m
p
roved cylinder
commit
|
commitdiff
|
tree
2015-03-03
Berk H
e
ss
Fix div by zero
in PP/PME ratio
commit
|
commitdiff
|
tree
2015-03-02
B
e
rk Hess
Added par
e
nt
h
eses
for cast
s
in
SIMD macros
commit
|
commitdiff
|
tree
2015-02-24
Ber
k
Hes
s
F
ixe
d
paral
l
el dis
t
ribution and thread co
u
nt
reporting
commit
|
commitdiff
|
tree
2015-02-12
Berk Hess
Re-fixed PME bug with high Op
e
nMP threa
d
count
commit
|
commitdiff
|
tree
2015-02-06
Berk Hess
Re-enabled SIMD for angles and d
i
hedrals
commit
|
commitdiff
|
tree
2015-02-04
B
erk Hess
C
orrec
t
CUDA kernel en
e
rgy
f
lag
commit
|
commitdiff
|
tree
2015-01-21
Berk
H
e
ss
C
o
rrected RDTSCP warning text
commit
|
commitdiff
|
tree
2015-01-15
Be
r
k
Hess
Fix allo
c
ation issue wi
t
h VV
i
ntegra
t
or
commit
|
commitdiff
|
tree
2014-12-22
Berk Hess
F
i
xed pbc=xy + 2
walls + Verlet schem
e
commit
|
commitdiff
|
tree
2014-12-22
Berk He
s
s
F
i
x bug FE +
GPU + 2/
3
D domain decomp
o
sition
commit
|
commitdiff
|
tree
2014-12-11
Berk
H
e
ss
Add
e
d
gr
o
mpp error for pulling to
n
e
g
ative
d
istanc
e
commit
|
commitdiff
|
tree
2014-12-09
Berk Hess
F
ix recent bu
g
with tr
i
lin
i
c 1D DD
commit
|
commitdiff
|
tree
2014-12-08
B
e
rk Hess
Fixed pull c
o
ord init
w
it
h
rate!=0, t_st
a
rt!
=
0
commit
|
commitdiff
|
tree
2014-12-08
Berk
Hess
Adde
d
PBC note
to comm-mode=a
n
gula
r
warnin
g
commit
|
commitdiff
|
tree
2014-12-05
Berk Hess
Make domdec
a pro
p
er modu
l
e
commit
|
commitdiff
|
tree
2014-12-05
Berk
H
e
ss
Clarified grompp pull
e
r
ror mess
a
ges
commit
|
commitdiff
|
tree
2014-12-05
Berk Hess
Avoid
r
ace on dv
d
l with V
e
rlet+OpenMP+L
I
NCS+FE+VV
commit
|
commitdiff
|
tree
2014-12-01
Be
r
k Hess
Added warning for unneces
s
ary soft-core
commit
|
commitdiff
|
tree
2014-11-26
Berk H
e
ss
Fixe
d
t
r
iclini
c
1
x
Nx1 domain decompositi
o
n
commit
|
commitdiff
|
tree
2014-11-25
Berk Hes
s
Fixed twin-range + freeze + constraints
commit
|
commitdiff
|
tree
2014-11-24
Ber
k
Hess
A
v
oid
NaN in rli
s
t
buffer calculation
commit
|
commitdiff
|
tree
2014-11-12
Ber
k
Hess
Corrected pa
r
a
m
e
t
er fo
r
so
r
ting on searc
h
grid
commit
|
commitdiff
|
tree
2014-11-12
Berk He
s
s
Fix DD bonde
d
interactio
n
r
ange pri
n
t
commit
|
commitdiff
|
tree
2014-10-20
Berk Hess
Removed f_n
o
v
i
rs
u
m reduction
in Ver
l
et scheme
commit
|
commitdiff
|
tree
2014-10-07
Berk Hes
s
Fixes issue
wi
t
h
vsiten and
Verlet buffer
s
commit
|
commitdiff
|
tree
2014-09-30
B
erk Hess
Avoid
D
LB with overloaded PME
r
anks
commit
|
commitdiff
|
tree
2014-09-30
Berk Hess
Ad
d
e
d
GPU local wa
i
t to lo
a
d balanci
n
g
commit
|
commitdiff
|
tree
2014-09-29
B
erk Hess
Domain
decompositio
n
now
checks the rlist buffer
commit
|
commitdiff
|
tree
2014-09-29
Berk Hess
SIMD acceleration for
R
B
dihe
d
ra
l
s
commit
|
commitdiff
|
tree
2014-09-29
B
e
r
k
H
e
ss
Avoid PME tuning d
e
creasing
r
co
u
lomb
commit
|
commitdiff
|
tree
2014-09-29
Berk Hess
Fix calc_grid
a
voiding PME grid fact
o
r 84
commit
|
commitdiff
|
tree
2014-09-09
Berk Hess
F
ixed DD
sta
t
e collectio
n
issue
commit
|
commitdiff
|
tree
2014-09-08
Berk Hess
C
h
eck fo
r
impli
c
it solvent
+ Verlet sc
h
e
m
e
commit
|
commitdiff
|
tree
2014-08-28
Ber
k
H
es
s
F
ix
e
d two PME
issues
w
ith MPI+OpenMP
commit
|
commitdiff
|
tree
2014-08-25
Berk H
e
ss
Fixed bugs
in
vsiteN
with OpenMP
commit
|
commitdiff
|
tree
2014-08-24
Berk Hess
Initial
i
ze
u
nused ve
l
ocity constraint components
commit
|
commitdiff
|
tree
2014-08-17
Berk Hess
Halved
the cost of the pull co
m
munication
commit
|
commitdiff
|
tree
2014-08-14
B
erk He
s
s
C
o
rr
e
cte
d
S
IMD math overflow documentation
commit
|
commitdiff
|
tree
2014-08-10
Berk Hess
A
dded che
c
k
s for TPI +
Verlet scheme
commit
|
commitdiff
|
tree
2014-08-05
Berk Hess
Fi
x
hang with LJ-PME and
e
mpty d
o
mains
commit
|
commitdiff
|
tree
2014-08-02
B
er
k
Hess
Fixed PME
b
u
g with high OpenMP
th
r
ead count
commit
|
commitdiff
|
tree
2014-07-31
Berk Hess
Avoid di
v
ision
by 0 i
n
n
bn
x
n
_
search
commit
|
commitdiff
|
tree
2014-06-29
Be
r
k Hess
T
ake
L
J-P
M
E into ac
c
ount for table
s
pacing
commit
|
commitdiff
|
tree
2014-06-29
B
e
rk Hess
Updated LJ-PME documentat
i
on
commit
|
commitdiff
|
tree
2014-06-24
Berk Hess
F
i
xed the
si
g
n of
mass
p
e
r
tur
b
e
d
c
o
ntr
i
buti
o
n
commit
|
commitdiff
|
tree
2014-06-20
Berk Hess
F
ix
g
_mindist w
i
th p
b
c
=
XY
commit
|
commitdiff
|
tree
2014-06-20
Be
r
k Hess
Fixe
d
shells with particle decompo
s
i
t
ion
commit
|
commitdiff
|
tree
2014-06-18
Berk
Hess
Fixed s
i
gn error in pos
r
es
d
vdl
commit
|
commitdiff
|
tree
2014-06-17
Berk Hess
Upd
a
ted mdrun -
n
pme
docu
m
ent
a
t
ion
commit
|
commitdiff
|
tree
2014-06-17
Berk Hess
R
emoved roundin
g
issue
i
n
n
bnxn
Ewald table
commit
|
commitdiff
|
tree
2014-06-14
Be
r
k H
e
ss
Fixed PME
bug
with
#
Open
M
P-threads a l
a
rge prime
commit
|
commitdiff
|
tree
2014-06-13
B
e
rk Hess
Changed
appending file name error
message
commit
|
commitdiff
|
tree
2014-06-13
Be
r
k Hess
Made shells work with the Ver
l
et
sch
e
me
commit
|
commitdiff
|
tree
2014-06-12
B
erk Hess
Fixed pe
r
t
urbe
d
wal
l
interacti
o
ns
commit
|
commitdiff
|
tree
2014-06-12
Berk He
s
s
Made
gmxcheck -r
m
sd work again
w
ith
forces
commit
|
commitdiff
|
tree
2014-06-11
B
e
r
k He
s
s
Decoupl
e
d repl_ex_nst from nstcalcenergy
commit
|
commitdiff
|
tree
2014-06-11
Berk Hess
Made repl_e
x
time step mor
e
re
a
da
b
le
commit
|
commitdiff
|
tree
2014-06-10
Berk
H
ess
Repla
c
ed gmx_hostname_num by gmx_physica
l
node_id_ha
s
h
commit
|
commitdiff
|
tree
2014-06-09
Berk Hess
Set make_
n
d
x
max name length an
d
count to 1024
commit
|
commitdiff
|
tree
2014-06-05
B
er
k
Hess
Fix
e
d
s
h
i
ft and s
w
itch modifiers,
p
art
i
cularly
for
.
.
.
commit
|
commitdiff
|
tree
2014-06-05
Ber
k
Hess
Fix constra
i
nt
v
irial with multiple time stepping
commit
|
commitdiff
|
tree
2014-06-02
Berk He
s
s
Fixed g_ene
r
gy Einstein viscosity
commit
|
commitdiff
|
tree
2014-05-22
Berk Hess
A
v
oid en
e
rg
y
drift
with ver
l
et-buffe
r
-to
l
erance
commit
|
commitdiff
|
tree
2014-05-09
B
erk Hess
Minor
t
weaks to the DD
s
etup
commit
|
commitdiff
|
tree
2014-04-29
Berk He
s
s
Removed
t
r
u
ncation of nrdf in v-resc
a
le the
r
mostat
commit
|
commitdiff
|
tree
2014-04-23
Berk Hess
Fixed nbnxn
F
E
list allocat
i
on is
s
ue
commit
|
commitdiff
|
tree
2014-04-02
Be
r
k Hess
A
dded LJ-PM
E
and LJ Po
t
-switch
to PME load estimate
commit
|
commitdiff
|
tree
2014-03-24
B
e
r
k
Hess
Adds
c
u
t-off checks for tric
l
ini
c
domain deco
m
position
commit
|
commitdiff
|
tree
2014-03-23
Berk He
s
s
Fixed bug in
par
a
llel v
/
f constraini
n
g
commit
|
commitdiff
|
tree
2014-03-23
Berk Hess
CUDA cut-off kernels now
s
hift exclusion energ
i
es
commit
|
commitdiff
|
tree
2014-03-11
Berk Hess
PME
lo
a
d
balancing now w
o
rks wi
t
h LJ-P
M
E
commit
|
commitdiff
|
tree
2014-03-06
Berk Hess
Fi
x
ed exit with
F
EP
with PME
nodes with
o
ut LJ-PME
commit
|
commitdiff
|
tree
2014-03-05
Be
r
k
He
s
s
Buffer estimate now works wi
t
h rvd-switch=0
commit
|
commitdiff
|
tree
2014-02-26
Berk
H
e
ss
Free-
e
n
ergy now works with the Verl
e
t sc
h
e
m
e
commit
|
commitdiff
|
tree
2014-02-25
Ber
k
Hess
F
ix
e
s seperate
PME
n
odes
w
i
t
hout LJ-PME
commit
|
commitdiff
|
tree
2014-02-24
Berk Hess
Implemented
L
J-PME nbnxn kernels
commit
|
commitdiff
|
tree
2014-02-24
B
e
rk Hess
Fix
e
d bug with LJ pot-
s
witch in
4
xN kernels
commit
|
commitdiff
|
tree
2014-02-19
Berk Hess
I
m
plemented nbnxn LJ switch func
t
ion
s
commit
|
commitdiff
|
tree
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