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Fix genion charge summation accuracy
2017-11-10
Berk H
e
s
s
Fix ge
n
io
n
c
harge sum
m
ation accuracy
commit
|
commitdiff
|
tree
2017-11-02
Berk He
s
s
Add missing Ewald correc
t
ion for pme
-
user
commit
|
commitdiff
|
tree
2017-10-29
Berk Hess
R
emove
incorrect comm
e
nt for CHAR
M
M ti
p
s3
p
commit
|
commitdiff
|
tree
2017-10-24
Ber
k
Hess
Fix gmx check for tprs with different #a
t
oms
commit
|
commitdiff
|
tree
2017-10-23
B
e
rk
H
es
s
Fix
i
nco
r
rect dV/dlambda for w
a
lls
commit
|
commitdiff
|
tree
2017-09-23
Berk
H
ess
Fix
grompp
w
i
th A
n
dersen mas
s
ive and no COM
removal
commit
|
commitdiff
|
tree
2017-09-14
B
erk He
s
s
Fix nbnxn SIMD
2
xN
N
P
M
E tab
u
lated
ker
n
el
commit
|
commitdiff
|
tree
2017-09-07
Ber
k
Hess
Fix F
E
P state with re
r
un
commit
|
commitdiff
|
tree
2017-06-20
S
zilárd P
á
ll
Re-ena
b
le
a
ccidentally lost DD warn
i
ng
commit
|
commitdiff
|
tree
2017-06-12
Berk Hess
Fix null point
e
r p
r
int in DD
commit
|
commitdiff
|
tree
2017-06-02
Berk
H
ess
F
i
x in
i
tial temperature
reporting
commit
|
commitdiff
|
tree
2017-05-15
Berk H
e
ss
Fix
LJ
P
ME + switch grompp
error
commit
|
commitdiff
|
tree
2017-04-21
Be
r
k Hess
Fix bugs
in double
AVX(
2
)_
2
56 Simd4
commit
|
commitdiff
|
tree
2017-03-16
Berk Hess
Replace instan
c
e of gro
u
p by co
o
rd in p
u
ll md
p
docs
commit
|
commitdiff
|
tree
2017-02-02
Berk Hess
Really fi
x
a
rray of comple
x
in
c
ross_
c
orr
commit
|
commitdiff
|
tree
2017-01-17
Berk Hes
s
Cor
r
ect assert on pme-ord
e
r
commit
|
commitdiff
|
tree
2016-12-14
Be
r
k Hess
A
d
d bonde
d
#threa
d
runtime check
commit
|
commitdiff
|
tree
2016-12-09
Mark Ab
r
aham
Fix logic
of TRR reading
commit
|
commitdiff
|
tree
2016-11-01
B
erk Hess
F
ix
tim
e
label prin
t
i
n
g
m
x
v
anhove
commit
|
commitdiff
|
tree
2016-09-06
Berk Hess
F
i
x b
u
g wit
h
co
n
jugate-
g
rad
i
ent
and
OpenMP
commit
|
commitdiff
|
tree
2016-09-05
Berk
H
es
s
Re-enable flexible constraint
s
w
i
th
D
D
commit
|
commitdiff
|
tree
2016-09-02
Berk Hes
s
Merge branch rel
e
ase-
5
-1 into relea
s
e-2016
commit
|
commitdiff
|
tree
2016-08-24
Berk Hess
Fix
Ew
a
l
d surface+3DC correct
i
o
ns
commit
|
commitdiff
|
tree
2016-08-24
Berk Hess
Merge br
a
nch release-5-1 in
t
o
release-2016
commit
|
commitdiff
|
tree
2016-08-23
Berk
H
ess
R
e
move var
i
a
b
le precision gr
o
writing
commit
|
commitdiff
|
tree
2016-08-17
Ber
k
Hess
Fixed
o
pening of
w
all ta
b
l
e
f
iles
commit
|
commitdiff
|
tree
2016-08-10
Berk Hess
F
i
x
deadlock
w
it
h
t
h
r
e
a
d
-MPI
commit
|
commitdiff
|
tree
2016-08-09
Berk Hess
Fix
t
win
-
cutof
f
fo
r
GP
U
LJ
p
ot-s
w
i
t
ch
commit
|
commitdiff
|
tree
2016-07-05
B
erk Hess
Ad
d
check
s
fo
r
too much
m
e
mory i
n
g_nmeig
commit
|
commitdiff
|
tree
2016-06-14
Berk Hess
Fix OpenCL error
w
ith empty doma
i
ns
commit
|
commitdiff
|
tree
2016-06-14
Szilárd Páll
Fix CUDA build
w
ith m
u
ltiple comp
i
la
t
i
o
n u
n
i
t
s
commit
|
commitdiff
|
tree
2016-05-09
Er
i
k
Lind
a
hl
Improve
d
descri
p
t
ion for GPU/CPU ti
m
e ra
t
io
commit
|
commitdiff
|
tree
2016-04-20
B
erk Hess
Fix pull legend with external potential
commit
|
commitdiff
|
tree
2016-04-14
Berk Hess
A
dd QMMM checks
commit
|
commitdiff
|
tree
2016-03-31
Berk Hess
Fix includes in readpull
.
cpp
commit
|
commitdiff
|
tree
2016-03-22
Berk Hes
s
M
ake
g
mx vanh
o
ve w
o
rk witho
u
t
P
BC
commit
|
commitdiff
|
tree
2016-03-21
Berk
H
ess
Mo
v
ed pull initialization ba
c
k to mdrunner
commit
|
commitdiff
|
tree
2016-03-19
Mark Abr
a
ham
Fix warning from GCC 6
commit
|
commitdiff
|
tree
2016-03-09
Berk Hess
F
ix Ewald 3DC dipole wi
t
h Verlet s
c
h
e
me
commit
|
commitdiff
|
tree
2016-02-19
Mar
k
Ab
r
aham
M
er
g
e
b
r
a
n
c
h rele
a
se-
5
-1
commit
|
commitdiff
|
tree
2016-02-17
Berk Hess
Renamed nbnxn static cons
t
i
n
t
s
commit
|
commitdiff
|
tree
2016-02-05
Berk Hess
F
ix incorre
c
t cm
a
p parsin
g
commit
|
commitdiff
|
tree
2016-01-29
Berk Hess
Added docu
m
e
nta
t
ion for pme grid in
d
exing
commit
|
commitdiff
|
tree
2016-01-29
Berk H
e
ss
Fix TPI ignorin
g
PME me
s
h con
t
ributions
.
commit
|
commitdiff
|
tree
2016-01-29
Berk Hes
s
Update
-
ntomp_pme -npm
e
check
commit
|
commitdiff
|
tree
2016-01-20
Ansgar Eszterm
a
nn
Add mi
s
sing
i
nitiali
z
ation in nbnxn_pairli
s
t_t
commit
|
commitdiff
|
tree
2015-12-20
B
e
rk Hess
Me
r
ge rele
a
se-5-1
i
nto master
commit
|
commitdiff
|
tree
2015-12-19
Berk Hess
B
r
i
n
g performance estimatio
n
up
t
o date
commit
|
commitdiff
|
tree
2015-12-11
B
er
k
Hess
Fi
x
bug with pull group we
i
g
hts
commit
|
commitdiff
|
tree
2015-12-02
B
erk Hess
Increa
s
e pdb chai
n
i
d
s to 6
2
i
n
ou
t
put
commit
|
commitdiff
|
tree
2015-12-01
B
e
rk H
e
s
s
Pull
g
roup co
u
nt fo
r
coord
s
stor
e
d in tpr
commit
|
commitdiff
|
tree
2015-11-25
Mark Abraham
Fix log
i
c of dd_print_missing_in
t
eractio
n
s exi
t
commit
|
commitdiff
|
tree
2015-11-19
Berk Hess
Remo
v
ed mdrun fatal
_
error w
i
th P3M-AD
commit
|
commitdiff
|
tree
2015-11-18
Berk H
e
ss
Removed
R
eaction-Field-nec
commit
|
commitdiff
|
tree
2015-11-11
B
e
rk Hess
Fix
e
d (harmless)
fp
e
xception in wallcycle
_
s
u
m
commit
|
commitdiff
|
tree
2015-11-09
Be
r
k Hess
Co
r
r
ect LINCS dHdl contribution
commit
|
commitdiff
|
tree
2015-11-05
Vedran Miletić
Update explanatio
n
of replica exchange
output
commit
|
commitdiff
|
tree
2015-11-03
Mark Abraham
Me
r
ge branch
r
elease-5-1
commit
|
commitdiff
|
tree
2015-09-16
Berk Hess
Split nbnxn_gri
d
.
c off from nbnx
n
_
s
earch
.
c
commit
|
commitdiff
|
tree
2015-09-15
B
e
rk
H
ess
Detect incorrect cycle coun
t
ing
commit
|
commitdiff
|
tree
2015-08-25
Berk
Hes
s
Sim
p
l
i
fy
chang
i
ng
t
he tpx_ver
s
ion
commit
|
commitdiff
|
tree
2015-08-12
Berk Hess
Added const
qualifie
r
s to core MD
routi
n
es
commit
|
commitdiff
|
tree
2015-06-30
Ber
k
Hess
Fi
x
inconsistent O
p
e
n
MP automat
i
o
n
commit
|
commitdiff
|
tree
2015-06-26
A
lexey Shvetsov
Fix recent
c
omp
i
la
t
io
n
issue
in pullco
d
e
commit
|
commitdiff
|
tree
2015-06-22
Berk Hess
F
ix g_energy average/RMSD bug
commit
|
commitdiff
|
tree
2015-05-23
Berk H
e
ss
Re
m
o
v
e
d static from va
r
iab
l
es in gm
x
_lap
a
ck
commit
|
commitdiff
|
tree
2015-05-13
Be
r
k Hess
Fixed CU
D
A error with emp
t
y domains
commit
|
commitdiff
|
tree
2015-05-11
Berk H
e
ss
Chan
g
e
d FFTW
w
arning from AVX to no SSE
commit
|
commitdiff
|
tree
2015-05-07
Berk
H
ess
R
emoved non-ff atomt
y
pes from opl
s
aa and charmm27
commit
|
commitdiff
|
tree
2015-05-04
Berk
H
ess
Fixed GPU non-loca
l
F c
o
py local conditional
commit
|
commitdiff
|
tree
2015-04-28
Berk Hess
R
e-enabled F
M
A f
o
r
A
VX-12
8
-FMA
commit
|
commitdiff
|
tree
2015-04-22
Be
r
k
Hess
M
e
rge br
a
nch '
r
elease-5-0'
commit
|
commitdiff
|
tree
2015-04-17
Berk
H
e
ss
Correct
-
n
tmpi auto for intel nehalem and
old
e
r
commit
|
commitdiff
|
tree
2015-03-05
Berk
H
ess
Made DD exclusion p
r
ocessing more
effi
c
ient
commit
|
commitdiff
|
tree
2015-02-12
Berk Hess
R
e-fixed
P
ME bug with h
i
gh Op
e
nMP
thread count
commit
|
commitdiff
|
tree
2015-01-21
Berk Hess
Co
r
r
e
cted RDTSCP wa
r
ning t
e
xt
commit
|
commitdiff
|
tree
2014-12-11
Ber
k
Hess
Added gromp
p
error for
pu
l
l
i
ng
t
o
negativ
e
distanc
e
commit
|
commitdiff
|
tree
2014-12-09
Berk Hes
s
F
ix rec
e
nt bug with
trilinic 1D DD
commit
|
commitdiff
|
tree
2014-11-24
David
van der Spoel
A
d
ded warni
n
gs for ew
a
l
d
-geo
m
etry and sur
f
ace-epsi
l
on
commit
|
commitdiff
|
tree
2014-10-07
Ber
k
Hess
Fixes issue w
i
th v
s
i
t
e
n and Verlet buffers
commit
|
commitdiff
|
tree
2014-09-09
Be
r
k Hess
Fixed DD state coll
e
ction
iss
u
e
commit
|
commitdiff
|
tree
2014-09-08
B
erk Hess
Chec
k
for implici
t
solven
t
+ V
e
rlet scheme
commit
|
commitdiff
|
tree
2014-08-25
B
e
r
k
Hess
Fix
e
d bugs in
v
siteN
w
i
th
O
p
enMP
commit
|
commitdiff
|
tree
2014-08-02
B
e
rk Hess
Fi
x
ed PME bug
with hi
g
h OpenMP thread c
o
unt
commit
|
commitdiff
|
tree
2014-07-31
Berk
H
e
ss
Avoid di
v
ision by 0
in
n
bnxn_search
commit
|
commitdiff
|
tree
2014-07-28
Chris
t
ian Wennberg
F
ix
o
v
e
rflow
in L
J
-PM
E
nbnxn kernels
commit
|
commitdiff
|
tree
2014-06-20
Berk Hes
s
Fixed shel
l
s
w
i
th pa
r
ti
c
le decomposition
commit
|
commitdiff
|
tree
2014-06-10
B
erk Hes
s
Repla
c
ed gmx_hostnam
e
_num b
y
gmx_physicalnode_id_
h
ash
commit
|
commitdiff
|
tree
2014-06-02
Berk He
s
s
Fixed
g_en
e
rgy Einstein
v
iscosity
commit
|
commitdiff
|
tree
2014-03-24
Berk Hess
Adds cut
-
off checks for triclinic domain
decompo
s
ition
commit
|
commitdiff
|
tree
2013-12-03
Berk Hess
Removed
rest
r
i
ctio
n
of one reference pu
l
l
group
commit
|
commitdiff
|
tree
2013-11-15
Berk Hess
corrected potential
n
b
nxn SIMD m
e
mory issue
commit
|
commitdiff
|
tree
2013-11-08
B
erk Hess
fix nbnxn atom
s
orting
w
ith
d
istant bo
n
deds
commit
|
commitdiff
|
tree
2013-11-06
Szila
r
d
Pa
l
l
enabl
e
GPU sharing among tMPI ranks
commit
|
commitdiff
|
tree
2013-10-31
Berk Hess
reorg
a
n
ized GPU detect
i
on and sel
e
ction
commit
|
commitdiff
|
tree
2013-10-22
Berk Hess
fixed
recent
b
ug with CUDA texture objects
commit
|
commitdiff
|
tree
2013-10-22
Berk Hess
fixed
O
penMP threads bei
n
g pinn
e
d to the same cores
commit
|
commitdiff
|
tree
2013-10-10
B
erk H
e
ss
fixed
n
b
n
x
n
4x8 pair
s
ea
r
c
h
without
A
VX
commit
|
commitdiff
|
tree
2013-06-03
Berk He
s
s
fixed
d
eadlo
c
k wit
h
replica exchange and -maxh
commit
|
commitdiff
|
tree
2013-05-08
Berk
H
ess
fixed i
n
correct sc
a
ling of c
o
s-accelerati
o
n vi
s
c
o
s
ity
commit
|
commitdiff
|
tree
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