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Fix incorrect dV/dlambda for walls
2017-10-23
Berk He
s
s
F
i
x incorrect dV/dlambda for walls
commit
|
commitdiff
|
tree
2017-09-23
Berk Hess
F
ix grompp wi
t
h Ande
r
sen ma
s
sive and no
COM removal
commit
|
commitdiff
|
tree
2017-09-14
Berk Hess
Fix nbnxn SIMD
2
xNN
P
ME ta
b
ulated kernel
commit
|
commitdiff
|
tree
2017-09-07
B
e
rk Hess
Fix FEP st
a
te
w
it
h
rerun
commit
|
commitdiff
|
tree
2017-06-20
Szilárd Páll
Re-en
a
ble
accidentally
l
ost DD
w
arning
commit
|
commitdiff
|
tree
2017-06-12
Berk Hess
F
ix
n
ull poin
t
er print i
n
DD
commit
|
commitdiff
|
tree
2017-06-02
Berk Hess
Fi
x
init
i
a
l
tempe
r
ature reporting
commit
|
commitdiff
|
tree
2017-05-15
Berk Hess
Fix LJPME + switc
h
grompp error
commit
|
commitdiff
|
tree
2017-04-21
Berk H
e
ss
Fix bugs i
n
double AVX(2)_256
S
i
m
d4
commit
|
commitdiff
|
tree
2017-03-16
Berk Hes
s
Replace instance o
f
group by coord i
n
pull mdp
d
ocs
commit
|
commitdiff
|
tree
2017-02-02
Ber
k
H
ess
R
eally fi
x
array of complex
in cross_corr
commit
|
commitdiff
|
tree
2017-01-17
Be
r
k
H
e
ss
Correct assert on
pme-orde
r
commit
|
commitdiff
|
tree
2016-12-14
Berk Hess
A
d
d bonded #thread run
t
ime check
commit
|
commitdiff
|
tree
2016-12-09
Mark Abraham
Fix logic
of TRR
reading
commit
|
commitdiff
|
tree
2016-11-01
B
e
r
k
He
s
s
Fi
x
t
i
m
e
lab
e
l print in gm
x
vanho
v
e
commit
|
commitdiff
|
tree
2016-09-06
Berk Hess
Fix bug wit
h
c
onjugate-gradient a
n
d O
p
enMP
commit
|
commitdiff
|
tree
2016-09-05
Berk Hess
R
e
-enable flexible constr
a
ints
w
ith DD
commit
|
commitdiff
|
tree
2016-09-02
B
erk Hess
Merge branch r
e
le
a
se-5-1 in
t
o
release-2016
commit
|
commitdiff
|
tree
2016-08-24
B
e
rk He
s
s
Fix Ewal
d
s
urface+3DC cor
r
ections
commit
|
commitdiff
|
tree
2016-08-24
Berk Hess
Merge b
r
anch r
e
lease-5-1 int
o
release-20
1
6
commit
|
commitdiff
|
tree
2016-08-23
B
e
rk He
s
s
Remove va
r
iabl
e
precision g
r
o w
r
iting
commit
|
commitdiff
|
tree
2016-08-17
Berk He
s
s
F
i
xed openi
n
g
o
f wall
t
able files
commit
|
commitdiff
|
tree
2016-08-10
Berk
H
e
ss
F
ix deadlock
w
ith thread-M
P
I
commit
|
commitdiff
|
tree
2016-08-09
Berk Hess
Fix twin-cutoff f
o
r GPU LJ pot-switch
commit
|
commitdiff
|
tree
2016-07-05
Be
r
k
Hess
Add
checks for too much memory i
n
g_
n
mei
g
commit
|
commitdiff
|
tree
2016-06-14
Berk
H
es
s
Fix Ope
n
CL er
r
or
w
i
t
h
e
mpty domains
commit
|
commitdiff
|
tree
2016-06-14
S
zi
l
árd Páll
F
i
x CUDA build with multiple c
o
mpi
l
a
t
ion units
commit
|
commitdiff
|
tree
2016-05-09
Erik L
i
ndahl
I
m
proved description for GPU/
C
P
U time
r
atio
commit
|
commitdiff
|
tree
2016-04-20
Berk Hess
Fix
p
u
l
l leg
e
nd with
external pote
n
tial
commit
|
commitdiff
|
tree
2016-04-14
Berk He
s
s
Add QMMM checks
commit
|
commitdiff
|
tree
2016-03-31
Berk Hes
s
Fix includes in readpull
.
cpp
commit
|
commitdiff
|
tree
2016-03-22
B
er
k
Hess
Mak
e
gm
x
vanho
v
e wo
r
k witho
u
t PBC
commit
|
commitdiff
|
tree
2016-03-21
Berk Hess
M
ov
e
d pull initiali
z
at
i
o
n
bac
k
to mdrun
n
er
commit
|
commitdiff
|
tree
2016-03-19
Mark Abraham
Fix warning from GCC 6
commit
|
commitdiff
|
tree
2016-03-09
Berk Hess
Fix Ewa
l
d 3DC dipole
wi
t
h Ver
l
et scheme
commit
|
commitdiff
|
tree
2016-02-19
Mark A
b
raham
Merge branch release-5-1
commit
|
commitdiff
|
tree
2016-02-17
Berk Hess
Renam
e
d nbnxn static const i
n
ts
commit
|
commitdiff
|
tree
2016-02-05
Ber
k
Hess
F
i
x
inco
r
rect cmap pars
i
n
g
commit
|
commitdiff
|
tree
2016-01-29
B
e
rk Hess
A
dded documenta
t
ion for pme
grid indexin
g
commit
|
commitdiff
|
tree
2016-01-29
B
erk Hess
F
ix TPI i
g
n
oring PME me
s
h
contributions
.
commit
|
commitdiff
|
tree
2016-01-29
Berk Hess
U
p
date
-
n
t
omp_pme -npm
e
check
commit
|
commitdiff
|
tree
2016-01-20
Ansgar Esztermann
Add mis
s
in
g
ini
t
ializat
i
on i
n
nbnxn_p
a
irlist_
t
commit
|
commitdiff
|
tree
2015-12-20
Berk Hess
M
erge release-5-1 in
t
o mast
e
r
commit
|
commitdiff
|
tree
2015-12-19
B
e
rk Hess
Bring per
f
ormanc
e
est
i
mati
o
n up to d
a
te
commit
|
commitdiff
|
tree
2015-12-11
B
erk Hess
F
ix bug with pull group weig
h
ts
commit
|
commitdiff
|
tree
2015-12-02
Berk Hess
Increase pd
b
chain ids to 62 in output
commit
|
commitdiff
|
tree
2015-12-01
Ber
k
Hess
Pull group cou
n
t for coords
stored i
n
tpr
commit
|
commitdiff
|
tree
2015-11-25
Mark Abrah
a
m
F
ix logic of dd
_
p
r
int_missing_interacti
o
ns exit
commit
|
commitdiff
|
tree
2015-11-19
Berk Hess
Removed mdrun fatal_error
w
i
th P3M-AD
commit
|
commitdiff
|
tree
2015-11-18
B
er
k
Hess
R
emoved
R
eaction-Field-nec
commit
|
commitdiff
|
tree
2015-11-11
Berk
H
e
ss
Fixed (harmless
)
fp
e
xcepti
o
n in wallcycle_sum
commit
|
commitdiff
|
tree
2015-11-09
Berk Hess
Correct LINCS dHdl contribution
commit
|
commitdiff
|
tree
2015-11-05
Vedran Milet
i
ć
U
p
date ex
p
lanatio
n
of repli
c
a exchan
g
e output
commit
|
commitdiff
|
tree
2015-11-03
Ma
r
k Abraham
Merge branch rele
a
s
e-5-1
commit
|
commitdiff
|
tree
2015-09-16
Berk Hess
Split n
b
nxn_grid
.
c
off fro
m
n
bnxn_search
.
c
commit
|
commitdiff
|
tree
2015-09-15
B
erk H
e
ss
Detect incorrect
c
ycl
e
count
i
ng
commit
|
commitdiff
|
tree
2015-08-25
B
e
rk Hess
Simplify ch
a
ngi
n
g the
tpx_v
e
rsion
commit
|
commitdiff
|
tree
2015-08-12
Berk Hess
Added const qual
i
fiers to core
M
D
routines
commit
|
commitdiff
|
tree
2015-06-30
Berk Hes
s
Fix incons
i
stent
OpenMP automatio
n
commit
|
commitdiff
|
tree
2015-06-26
Alexey Shvetsov
F
ix rec
e
nt com
p
ilat
i
o
n issue
i
n p
u
llc
o
de
commit
|
commitdiff
|
tree
2015-06-22
Berk Hess
F
ix g_energy ave
r
age/RMSD bug
commit
|
commitdiff
|
tree
2015-05-23
B
erk Hes
s
Removed stat
i
c fro
m
v
ar
i
able
s
in gmx
_
l
a
pack
commit
|
commitdiff
|
tree
2015-05-13
Berk Hess
Fi
x
ed CUDA error w
i
t
h
empty domains
commit
|
commitdiff
|
tree
2015-05-11
Berk He
s
s
C
h
anged FFTW warnin
g
from AVX to n
o
SSE
commit
|
commitdiff
|
tree
2015-05-07
Berk Hess
Re
m
oved non-ff
atomtypes
from oplsaa a
n
d c
h
armm27
commit
|
commitdiff
|
tree
2015-05-04
Berk Hess
F
ixed GPU non-local F copy l
o
cal cond
i
tional
commit
|
commitdiff
|
tree
2015-04-28
Berk Hes
s
Re-enable
d
FMA for A
V
X-128-FMA
commit
|
commitdiff
|
tree
2015-04-22
Berk Hess
Me
r
ge bran
c
h 'rele
a
se-5-0'
commit
|
commitdiff
|
tree
2015-04-17
Berk Hess
C
o
rre
c
t -ntmpi auto for in
t
el ne
h
alem an
d
o
lder
commit
|
commitdiff
|
tree
2015-03-05
B
e
rk Hess
Made DD exclusion processing more effici
e
nt
commit
|
commitdiff
|
tree
2015-02-12
Ber
k
Hess
Re-f
i
xed PME
bug wi
t
h hi
g
h
O
pe
n
MP
t
hread count
commit
|
commitdiff
|
tree
2015-01-21
B
erk Hess
Corrected RD
T
SCP w
a
rning text
commit
|
commitdiff
|
tree
2014-12-11
Berk H
e
ss
Added
g
rompp err
o
r for pul
l
ing
to ne
g
a
t
ive distance
commit
|
commitdiff
|
tree
2014-12-09
Berk Hess
Fix recent bug with trilinic
1
D DD
commit
|
commitdiff
|
tree
2014-11-24
David van de
r
S
p
o
el
Added war
n
ings
f
or ewald-geo
m
etry and su
r
face-eps
i
lon
commit
|
commitdiff
|
tree
2014-10-07
Berk Hess
Fixes issue with vsiten and Verlet buf
f
ers
commit
|
commitdiff
|
tree
2014-09-09
B
erk Hess
F
i
xed DD state coll
e
c
t
ion is
s
ue
commit
|
commitdiff
|
tree
2014-09-08
B
e
rk
H
e
ss
Che
c
k for im
p
licit solvent +
V
erlet sc
h
eme
commit
|
commitdiff
|
tree
2014-08-25
Berk Hess
Fixed b
u
gs in vs
i
teN wit
h
OpenMP
commit
|
commitdiff
|
tree
2014-08-02
Berk Hess
F
ixed
P
ME b
u
g
wit
h
h
igh OpenMP thread count
commit
|
commitdiff
|
tree
2014-07-31
Ber
k
Hess
Avoid division by
0
in nbnxn_search
commit
|
commitdiff
|
tree
2014-07-28
C
h
ristian Wennberg
Fix overflow
in LJ-PME
nbnxn kernel
s
commit
|
commitdiff
|
tree
2014-06-20
Ber
k
Hess
Fixed shells with part
i
cle
d
ecomposit
i
on
commit
|
commitdiff
|
tree
2014-06-10
Berk He
s
s
Replaced gm
x
_h
o
st
n
ame
_
num by
gmx_p
h
ysic
a
lnode_id_
h
ash
commit
|
commitdiff
|
tree
2014-06-02
Berk
H
ess
Fixed g_energy Einstein
viscosity
commit
|
commitdiff
|
tree
2014-03-24
Berk Hess
Adds
c
ut
-
off check
s
for
tri
c
l
inic domain decomposition
commit
|
commitdiff
|
tree
2013-12-03
Berk Hess
Removed res
t
r
i
cti
o
n of on
e
referen
c
e pull group
commit
|
commitdiff
|
tree
2013-11-15
Berk Hess
corrected
potential nbnxn SIMD memory iss
u
e
commit
|
commitdiff
|
tree
2013-11-08
B
e
r
k
H
ess
fix nbnxn atom s
o
rting with dis
t
ant bondeds
commit
|
commitdiff
|
tree
2013-11-06
Szilard Pall
enable GPU sharing among tM
P
I ranks
commit
|
commitdiff
|
tree
2013-10-31
B
erk
Hess
reorganized GPU detection
and s
e
lect
i
on
commit
|
commitdiff
|
tree
2013-10-22
Berk Hes
s
fix
e
d recent b
u
g with CUDA
textu
r
e objects
commit
|
commitdiff
|
tree
2013-10-22
B
erk Hess
fixed OpenMP
t
hr
e
a
d
s bein
g
pin
n
ed to t
h
e sa
m
e c
o
res
commit
|
commitdiff
|
tree
2013-10-10
Berk Hes
s
f
ixed nbnxn 4x8
p
air search wit
h
out
AV
X
commit
|
commitdiff
|
tree
2013-06-03
B
er
k
Hess
fixed dead
l
ock
w
ith r
e
pl
i
c
a
exchan
g
e an
d
-maxh
commit
|
commitdiff
|
tree
2013-05-08
Berk
Hess
f
ixed inco
r
rect scalin
g
o
f cos-accel
e
ration visco
s
ity
commit
|
commitdiff
|
tree
2013-04-26
Berk Hess
PME load bala
n
c
i
ng n
o
w
c
he
c
ks for PME grid restrictions
commit
|
commitdiff
|
tree
2013-04-18
B
e
rk Hess
change
d
m
d
run -nste
p
s
t
o gmx
_
large_int_t
commit
|
commitdiff
|
tree
2013-04-12
Berk
Hess
i
m
proved load balancing wit
h
Verle
t
c
ut-off s
c
heme
commit
|
commitdiff
|
tree
2013-03-27
B
erk Hess
removed
x
8
6 specifi
c
s
f
r
om
n
bnxn SIM
D
kernels
commit
|
commitdiff
|
tree
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