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Fix incorrect dV/dlambda for walls
2017-10-23
Berk
H
e
ss
Fix incorrect d
V
/dlambd
a
for walls
commit
|
commitdiff
|
tree
2017-10-20
Berk Hess
Fix warning f
o
r confout wit
h
p
e
riodic molecules
commit
|
commitdiff
|
tree
2017-09-23
B
e
rk H
e
s
s
Fix grompp
w
ith Andersen
massive
a
nd no COM rem
o
val
commit
|
commitdiff
|
tree
2017-09-14
B
e
rk H
e
ss
F
i
x
nbnx
n
S
I
M
D 2xNN
PME ta
b
ulated ke
r
nel
commit
|
commitdiff
|
tree
2017-09-12
B
erk
H
ess
Fix exception in SIMD
L
J PME solve
commit
|
commitdiff
|
tree
2017-09-11
B
erk H
e
ss
F
i
x
PBC bugs in the swap
code
commit
|
commitdiff
|
tree
2017-09-09
Berk
H
e
ss
Avoid in
f
i
n SIMD
d
ou
b
le
s
qrt()
commit
|
commitdiff
|
tree
2017-09-07
Berk Hess
Fix F
E
P sta
t
e with
r
erun
commit
|
commitdiff
|
tree
2017-08-03
Berk Hess
Fix orien
t
ation
restraint referenc
e
commit
|
commitdiff
|
tree
2017-08-03
Berk Hess
Add c
h
eck for nr of ori
e
n
t
a
tio
n
restraints
commit
|
commitdiff
|
tree
2017-08-03
B
e
rk
H
ess
Fix bugs with
o
r
ientation restraints
commit
|
commitdiff
|
tree
2017-06-12
Berk H
e
s
s
Disab
l
e PME tuning with the
g
roup scheme
commit
|
commitdiff
|
tree
2017-06-12
Berk Hess
Fix null
p
oint
e
r pri
n
t in
D
D
commit
|
commitdiff
|
tree
2017-06-08
Be
r
k H
e
ss
Fix
C
OM pull fo
r
c
e
w
i
th
SD
commit
|
commitdiff
|
tree
2017-06-02
B
e
r
k
Hess
Fix init
i
al t
e
mperature reporting
commit
|
commitdiff
|
tree
2017-05-15
Berk Hess
Fix LJPME + switch grompp error
commit
|
commitdiff
|
tree
2017-05-14
Berk Hess
F
i
x bugs i
n
do
u
b
l
e Simd
4
i
m
p
l
ementat
i
ons
commit
|
commitdiff
|
tree
2017-04-21
Berk H
e
ss
F
ix bugs in double AVX(2)
_
256 Sim
d
4
commit
|
commitdiff
|
tree
2017-04-19
Berk Hess
Fix unused
S
IMD PME ta
b
le k
e
rnel
commit
|
commitdiff
|
tree
2017-03-16
Berk Hes
s
Replac
e
ins
t
ance of group by coord
i
n pull md
p
docs
commit
|
commitdiff
|
tree
2017-02-07
Berk Hess
Add mdp opt
i
on c
h
eck with deco
u
pled
m
odes
commit
|
commitdiff
|
tree
2017-02-02
Berk
H
ess
Really fix
a
rray of complex in
c
ross_co
r
r
commit
|
commitdiff
|
tree
2017-02-02
Berk H
e
ss
Fix
a
r
r
ay o
f
complex in cross_corr
commit
|
commitdiff
|
tree
2017-01-20
Berk
H
ess
Disall
o
w
o
verwriting
of
d
ihed
r
al
t
ype 9
commit
|
commitdiff
|
tree
2017-01-17
Berk Hess
C
orrect
ass
e
rt on pme-orde
r
commit
|
commitdiff
|
tree
2017-01-05
B
erk Hess
Fix flat-bott
o
m positi
o
n restraints + DD + OpenMP
commit
|
commitdiff
|
tree
2016-12-14
B
e
r
k
Hess
Add bonded #thread r
u
ntime
che
c
k
commit
|
commitdiff
|
tree
2016-11-01
Berk
Hes
s
Fix tim
e
label
p
rint in g
m
x vanhove
commit
|
commitdiff
|
tree
2016-10-28
Berk Hess
D
LB can now t
u
r
n off, whe
n
slow
e
r
commit
|
commitdiff
|
tree
2016-10-28
Berk Hess
Fix DLB
t
i
mi
n
g
with CUDA and
OpenCL
commit
|
commitdiff
|
tree
2016-10-12
B
erk Hess
Fixed print b
u
g
in gmx w
h
am
commit
|
commitdiff
|
tree
2016-09-16
Berk Hess
Fixed
un
u
sed
v
ar
i
ables in
domdec
.
cpp
commit
|
commitdiff
|
tree
2016-09-16
Ber
k
He
s
s
Made distance restraints work with thr
e
a
d
s and
DD
commit
|
commitdiff
|
tree
2016-09-06
Berk Hess
F
i
x bug with conjugate-gr
a
die
n
t and OpenMP
commit
|
commitdiff
|
tree
2016-09-05
Berk
Hess
R
e
-enable flexible c
o
nst
r
aints with
D
D
commit
|
commitdiff
|
tree
2016-09-02
Berk Hess
M
e
r
g
e
branch release-5
-
1 into release-2016
commit
|
commitdiff
|
tree
2016-09-02
B
erk Hess
F
i
x Parrinello-R
a
hma
n
w
i
t
h nstpc
o
u
p
le>1
commit
|
commitdiff
|
tree
2016-08-30
Berk Hes
s
M
a
k
e
viria
l
reproduc
i
ble
commit
|
commitdiff
|
tree
2016-08-24
Ber
k
H
e
ss
Fix Ewa
l
d surface+3DC
c
o
rr
e
ctions
commit
|
commitdiff
|
tree
2016-08-24
Berk Hess
Merge branch re
l
ease-
5
-1 into releas
e
-
201
6
commit
|
commitdiff
|
tree
2016-08-23
Berk Hess
Remov
e
va
r
iable
pr
e
c
ision g
r
o
w
r
iti
n
g
commit
|
commitdiff
|
tree
2016-08-17
Ber
k
He
s
s
Fixed opening of
w
all table
files
commit
|
commitdiff
|
tree
2016-08-15
B
e
rk
H
ess
Reduce FE pair-list
m
e
m
ory usage
commit
|
commitdiff
|
tree
2016-08-10
Berk Hess
Fix de
a
dloc
k
with thread-M
P
I
commit
|
commitdiff
|
tree
2016-08-09
Berk Hess
Fix twin-cutoff for GPU LJ pot-switc
h
commit
|
commitdiff
|
tree
2016-07-07
B
e
r
k
He
s
s
Relax pull PBC
c
h
e
ck
commit
|
commitdiff
|
tree
2016-07-05
B
erk Hess
Add
c
hecks for too muc
h
memory in g_nmeig
commit
|
commitdiff
|
tree
2016-07-03
Ber
k
Hess
A
dd grompp check f
o
r pull g
r
oup
commit
|
commitdiff
|
tree
2016-06-28
Berk
H
es
s
P
r
oper
l
y
reset CUDA appl
i
c
a
tion c
l
ocks
commit
|
commitdiff
|
tree
2016-06-27
B
e
rk Hess
Use
s
ysconf
(
_S
C
_
NP
R
OCESSORS_
O
NLN)
commit
|
commitdiff
|
tree
2016-06-26
Ber
k
Hess
F
i
x vsite bug
with MPI+OpenMP
commit
|
commitdiff
|
tree
2016-06-24
Be
r
k Hess
Fix Ver
l
et bu
f
fer calculation with nstlist=1
commit
|
commitdiff
|
tree
2016-06-23
Berk Hess
More accurate
G
PU list spli
t
ting
commit
|
commitdiff
|
tree
2016-06-22
Berk Hess
Update
d
OpenCLTODOLi
s
t
.
txt
commit
|
commitdiff
|
tree
2016-06-22
Berk Hess
Add
nbnxn pair-list
r
ebalancing
commit
|
commitdiff
|
tree
2016-06-22
Berk Hess
R
emove OpenMP ove
r
head at h
i
gh paralleli
z
ation
commit
|
commitdiff
|
tree
2016-06-22
Berk Hess
Correct GPU pai
r
est
i
mate
for
l
ist
s
plitting
commit
|
commitdiff
|
tree
2016-06-21
Berk
Hess
Fix bug with fbpos
r
es+
M
PI+OpenMP
commit
|
commitdiff
|
tree
2016-06-19
Berk
H
ess
Remov
e
warnings on c
h
eckpoint mism
a
tch
commit
|
commitdiff
|
tree
2016-06-17
Berk
H
ess
Remov
e
s
t
d::thread
:
:h
a
r
d
ware_concurren
c
y()
commit
|
commitdiff
|
tree
2016-06-14
Berk He
s
s
Fix OpenCL
e
rror with empty
d
omai
n
s
commit
|
commitdiff
|
tree
2016-06-13
Be
r
k
H
e
ss
Handle constraint err
o
rs
with EM
commit
|
commitdiff
|
tree
2016-06-07
Berk Hess
F
i
x data race in
hwinfo with thread-MPI
commit
|
commitdiff
|
tree
2016-06-03
Berk He
s
s
H
a
ndle
parti
a
lly frozen an
d
constrained
ato
m
s
commit
|
commitdiff
|
tree
2016-05-31
B
erk Hess
Reposition nbn
x
n filler particles
commit
|
commitdiff
|
tree
2016-05-31
Berk Hess
Avoid numerical
overfl
o
w
w
ith overlapping ato
m
s
commit
|
commitdiff
|
tree
2016-05-31
B
e
rk Hess
Add check for fini
t
e e
n
e
r
gie
s
commit
|
commitdiff
|
tree
2016-05-30
B
erk Hess
A
dd g
r
omp
p
ch
e
ck for un
b
ound atoms
commit
|
commitdiff
|
tree
2016-05-23
B
erk Hess
Fix
bug in v-
r
escale ther
m
os
t
at & replica
e
xchange
commit
|
commitdiff
|
tree
2016-05-10
Berk
H
e
ss
O
p
timized t
h
e vsite threading
commit
|
commitdiff
|
tree
2016-05-10
Be
r
k Hess
Fix CUDA
shme
m
bug
commit
|
commitdiff
|
tree
2016-05-10
Ber
k
He
s
s
S
u
pport cm
a
p w
i
th QMMM
commit
|
commitdiff
|
tree
2016-05-08
B
erk Hess
U
pdate md
r
un termination info
commit
|
commitdiff
|
tree
2016-05-06
Berk Hess
Open
M
P pa
r
allelization for pull
commit
|
commitdiff
|
tree
2016-04-20
Berk Hess
Fix p
u
ll l
e
gen
d
wi
t
h external potential
commit
|
commitdiff
|
tree
2016-04-19
Berk Hess
Allow rc
o
ulomb>rvdw with PM
E
commit
|
commitdiff
|
tree
2016-04-19
B
e
rk
Hess
Br
o
a
d
ca
s
t
pul
l
external po
t
ential provider string
commit
|
commitdiff
|
tree
2016-04-19
Berk Hess
Fix gmx
h
bon
d
group overlap check
commit
|
commitdiff
|
tree
2016-04-14
B
e
rk
Hes
s
A
d
d QMM
M
checks
commit
|
commitdiff
|
tree
2016-04-03
B
erk
Hess
C
or
r
ect
n
r
df for
1D/2D syst
e
ms
commit
|
commitdiff
|
tree
2016-03-31
Berk
Hess
Fix includes in readpull
.
cpp
commit
|
commitdiff
|
tree
2016-03-31
Ber
k
He
s
s
Add o
p
ti
o
n for external pull pot
e
ntial
commit
|
commitdiff
|
tree
2016-03-30
Ber
k
Hess
Correct md
r
u
n
t
M
PI (non-)parallel
e
rr
o
r message
commit
|
commitdiff
|
tree
2016-03-26
Berk Hes
s
Add real/SI
M
D temp
l
ate for
LJ-14 pairs
commit
|
commitdiff
|
tree
2016-03-22
B
erk Hess
Avoid asser
t
ion fai
l
ur
e
in pme_loadbal_d
o
commit
|
commitdiff
|
tree
2016-03-22
Berk
H
ess
Make gmx vanhove w
o
r
k
without PBC
commit
|
commitdiff
|
tree
2016-03-22
Berk
H
ess
LJ combi
n
a
t
i
o
n
rule kernels for
C
UDA
commit
|
commitdiff
|
tree
2016-03-21
Berk Hes
s
Moved pull initialization back to mdrunner
commit
|
commitdiff
|
tree
2016-03-18
Berk Hess
Fix n
o
n-norma
l
ization of FFT autocorr
commit
|
commitdiff
|
tree
2016-03-14
B
e
rk Hess
Remove
r
est
r
ict
i
on on dihdraltypes order
commit
|
commitdiff
|
tree
2016-03-12
Berk
H
es
s
Split off F
e
r
m
i kernel from CUDA
kernel
commit
|
commitdiff
|
tree
2016-03-09
Berk Hess
Fix Ewald 3DC d
i
pole with Verlet
scheme
commit
|
commitdiff
|
tree
2016-03-04
Berk Hes
s
C
onv
e
rted cset
t
le
(
) to use real/SimdReal temp
l
a
te
commit
|
commitdiff
|
tree
2016-03-03
Ber
k
He
s
s
Us
e
SIMD transp
o
se scat
t
e
r
in bondeds
commit
|
commitdiff
|
tree
2016-03-03
Berk Hess
Use rvec
4
for listed force
b
uff
e
r
commit
|
commitdiff
|
tree
2016-02-27
Ber
k
H
e
s
s
Remo
v
e epsfac from GPU kernel inner-loops
commit
|
commitdiff
|
tree
2016-02-27
Berk Hess
Mino
r
code
re
o
rderi
n
g
i
n
GPU kernels
commit
|
commitdiff
|
tree
2016-02-26
Berk
H
ess
Fi
x
c
o
mpilation
with Simd4Float
,
without Simd4Double
commit
|
commitdiff
|
tree
2016-02-19
Ber
k
Hess
Fix exce
s
sive list splitti
n
g
commit
|
commitdiff
|
tree
2016-02-17
B
erk Hess
Ren
a
med nb
n
x
n static const
in
t
s
commit
|
commitdiff
|
tree
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