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Fix cpuinfo on clang + non-x86
2017-10-13
Mark
A
bra
h
am
Fix
c
puinfo on cl
a
ng
+ non-x86
commit
|
commitdiff
|
tree
2017-10-12
Alek
s
ei Iupinov
Revert "
D
rop N
B
_ from G
M
X_C
U
DA_N
B
_SIN
G
LE_COMPILATION_UNIT
.
.
.
commit
|
commitdiff
|
tree
2017-10-12
Berk
H
ess
Simplify virial handling
commit
|
commitdiff
|
tree
2017-10-06
B
e
rk H
e
ss
Fix
max_
s
ize() in alloca
t
or
.
h
commit
|
commitdiff
|
tree
2017-10-05
S
zilárd Pá
l
l
Ref
a
ctor scaled b
o
x handling for PME/Ewald
commit
|
commitdiff
|
tree
2017-10-05
Mark
A
b
r
aha
m
Continu
e
removin
g
-
n
b gpu_cpu
commit
|
commitdiff
|
tree
2017-10-04
Rola
n
d Schulz
A
llow non-const access f
o
r const
A
rrayRef
commit
|
commitdiff
|
tree
2017-10-04
Berk Hess
Remove a force bu
f
fer argument fro
m
I
F
orc
e
Provider
commit
|
commitdiff
|
tree
2017-10-03
Aleks
e
i Iupinov
Template/
m
ove C
U
DA texture cleanup code from
N
B CUDA
.
.
.
commit
|
commitdiff
|
tree
2017-09-28
Szilárd Páll
Correct mis
p
lac
e
d CUDA timing
e
ven
t
record
commit
|
commitdiff
|
tree
2017-09-28
to
m
askub
a
r
QM/MM
:
remove optim
i
z
ation and tra
n
s
.
state search
commit
|
commitdiff
|
tree
2017-09-26
Sz
i
lárd
Páll
Rename GPU
l
aunch/wait cy
c
le co
u
n
t
e
rs
commit
|
commitdiff
|
tree
2017-09-20
B
e
rk Hess
Change nbnxn index
i
ng
to templates
commit
|
commitdiff
|
tree
2017-09-18
Al
e
k
s
ei Iup
i
nov
Sk
i
p GPU reallocation
of
a
n
empty non-
l
ocal pa
i
rl
i
s
t
commit
|
commitdiff
|
tree
2017-09-18
Szi
l
á
rd Páll
Minor
refa
c
t
o
ring of CUDA non-bo
n
ded kernel
s
commit
|
commitdiff
|
tree
2017-09-14
Berk Hess
Fix nbnxn SI
M
D
2
x
N
N PME t
a
b
u
lated k
e
r
n
el
commit
|
commitdiff
|
tree
2017-09-12
S
zilárd P
á
ll
Merge br
a
nch 'relea
s
e-2016'
commit
|
commitdiff
|
tree
2017-09-07
Berk Hess
Fix FEP st
a
te wi
t
h r
e
run
commit
|
commitdiff
|
tree
2017-09-01
Berk
He
s
s
Fix mdrun -nb option pointe
r
commit
|
commitdiff
|
tree
2017-08-29
Aleksei Iupinov
F
i
x
t
y
p
o
commit
|
commitdiff
|
tree
2017-08-29
S
z
ilárd
Páll
A
v
oid divi
s
ion by zero is pruning part
c
alculation
commit
|
commitdiff
|
tree
2017-08-29
Aleksei
I
upinov
Adju
s
t PME
LJ
s
o
lver t
e
st
i
nput
coefficient
commit
|
commitdiff
|
tree
2017-08-23
Mar
k
A
braham
S
t
opped checkpoint influenci
n
g
parallelism set
u
p
commit
|
commitdiff
|
tree
2017-08-12
Berk
H
ess
Remove loop over all atoms in
i
nit_mdat
o
ms
commit
|
commitdiff
|
tree
2017-07-25
B
e
rk Hess
Fix bugs with orientati
o
n restraints
commit
|
commitdiff
|
tree
2017-07-04
Berk
H
ess
Unify nbnxn kernel dis
p
atcher
s
commit
|
commitdiff
|
tree
2017-06-20
Szil
á
rd Páll
R
e
-enable accidentally lost DD warning
commit
|
commitdiff
|
tree
2017-06-20
S
z
i
l
á
rd Páll
Refactorin
g
+
c
l
arification of
DLB state
h
andlin
g
commit
|
commitdiff
|
tree
2017-06-17
Berk Hess
Add tolerance to calc_verlet
b
uf test
commit
|
commitdiff
|
tree
2017-06-12
Berk Hess
Fix nul
l
pointe
r
print in
DD
commit
|
commitdiff
|
tree
2017-06-10
Berk
Hess
Pu
t
r
epl
i
ca exchange parameters in a
s
truct
commit
|
commitdiff
|
tree
2017-06-02
Berk Hess
F
i
x
i
nitial temp
e
rature re
p
ort
i
ng
commit
|
commitdiff
|
tree
2017-05-26
Ber
k
Hess
Improve Verlet buffer c
o
nstraint
e
stimate
commit
|
commitdiff
|
tree
2017-05-16
Be
r
k Hess
F
i
x confout
.
gro with energy mini
m
izati
o
n
commit
|
commitdiff
|
tree
2017-05-15
Berk Hess
Fix LJPME +
s
wit
c
h grompp error
commit
|
commitdiff
|
tree
2017-04-21
Berk Hess
Fix
b
ugs in
double AVX(2)_25
6
Si
m
d
4
commit
|
commitdiff
|
tree
2017-04-03
Mark Abraha
m
Remove do
_
pb
c
_
f
irs
t
commit
|
commitdiff
|
tree
2017-03-16
Berk Hess
Repl
a
ce ins
t
anc
e
of group by coord in pull
mdp docs
commit
|
commitdiff
|
tree
2017-03-14
Berk Hess
M
a
ke grompp
-r
oblig
a
tory with posres
commit
|
commitdiff
|
tree
2017-03-13
Mark Abr
a
ham
Tests
for
grompp -f -po
commit
|
commitdiff
|
tree
2017-03-03
Aleksei Iupinov
Re
m
o
v
e
out
d
ated CUDA version check
commit
|
commitdiff
|
tree
2017-02-02
Ber
k
Hess
Really fix array of compl
e
x in cross_corr
commit
|
commitdiff
|
tree
2017-02-02
Da
v
i
d
va
n
der
Spoel
Only print
all dangling
a
toms with
g
rompp -
v
commit
|
commitdiff
|
tree
2017-01-20
Roland Schu
l
z
Fix missing
break in switch
commit
|
commitdiff
|
tree
2017-01-20
Berk Hess
O
n
ly predict shells w
i
th velocities
commit
|
commitdiff
|
tree
2017-01-17
Be
r
k
He
s
s
Correct asse
r
t on
p
m
e
-orde
r
commit
|
commitdiff
|
tree
2016-12-14
Berk H
e
ss
Add bonded
#thread
r
unt
i
me check
commit
|
commitdiff
|
tree
2016-12-09
M
ark Abraham
Fix logic
o
f TRR r
e
a
ding
commit
|
commitdiff
|
tree
2016-11-23
Berk Hess
Co
n
vert ener
g
yhistory_t to
u
se st
d
::vector
commit
|
commitdiff
|
tree
2016-11-23
Berk Hess
Use tem
p
l
at
i
ng in
checkpoint
.
cp
p
commit
|
commitdiff
|
tree
2016-11-01
Berk Hess
Fix time
lab
e
l
p
rint in gmx vanhove
commit
|
commitdiff
|
tree
2016-10-15
B
er
k
Hess
Mo
v
e e
n
ergyhistory_t out
o
f t_state
commit
|
commitdiff
|
tree
2016-10-13
Te
e
m
u
M
u
r
tola
U
s
e gmx_mtop_t in
se
l
ec
t
ions, p
a
rt 2
commit
|
commitdiff
|
tree
2016-10-13
Berk Hess
E
x
t
end mtop_lookup
.
h
commit
|
commitdiff
|
tree
2016-10-12
Mark Abraha
m
Make regressiontests
u
p
d
ater buil
d
work for m
a
ste
r
.
.
.
commit
|
commitdiff
|
tree
2016-10-12
Ber
k
Hes
s
Fixed exception in usused r
e
s
ult
commit
|
commitdiff
|
tree
2016-10-12
B
erk Hess
Refacto
r
NPT energy
c
alc
u
lation
commit
|
commitdiff
|
tree
2016-10-12
Berk Hess
Restructure leap-frog integr
a
tors
commit
|
commitdiff
|
tree
2016-10-11
Berk
H
ess
Speed u
p
mtop_util atom
l
oo
k
up
commit
|
commitdiff
|
tree
2016-10-10
Ale
k
sei I
u
p
i
nov
Fi
x
trivial PME memory l
e
a
k
s
commit
|
commitdiff
|
tree
2016-10-07
David v
a
n der Spoel
Modularize
e
le
c
tri
c
field handling
commit
|
commitdiff
|
tree
2016-10-07
B
erk Hess
Changed
f
r->f_n
o
virsu
m
to Padded
R
VecVe
c
tor
commit
|
commitdiff
|
tree
2016-09-16
B
erk
H
ess
Merge
branch rel
e
ase-20
1
6
commit
|
commitdiff
|
tree
2016-09-13
B
e
r
k Hess
Mo
v
ed expanded ensemble history to
p
o
inter in
t
_state
commit
|
commitdiff
|
tree
2016-09-06
Berk Hess
Fix bug w
i
th co
n
jugate
-
gra
d
ient and OpenMP
commit
|
commitdiff
|
tree
2016-09-05
Berk Hess
Re-e
n
ab
l
e flexib
l
e constraints wit
h
DD
commit
|
commitdiff
|
tree
2016-09-04
Berk Hess
Merge branch relea
s
e-2016
commit
|
commitdiff
|
tree
2016-09-03
Ber
k
He
s
s
C
lean
up PME flags varia
b
l
e
use
commit
|
commitdiff
|
tree
2016-09-02
Ber
k
H
e
ss
Me
r
ge branch release-5-1 into release-2016
commit
|
commitdiff
|
tree
2016-08-24
Berk He
s
s
Fix
Ewald surfac
e
+3DC
c
or
r
ections
commit
|
commitdiff
|
tree
2016-08-24
B
e
rk Hess
Me
r
ge bra
n
ch release-5-1
into
release-201
6
commit
|
commitdiff
|
tree
2016-08-23
B
e
rk Hess
Remove variable precision gro writing
commit
|
commitdiff
|
tree
2016-08-17
Berk
He
s
s
Fixed
openi
n
g of wall tabl
e
files
commit
|
commitdiff
|
tree
2016-08-10
B
e
r
k Hess
Fi
x
deadlock
with thread-MPI
commit
|
commitdiff
|
tree
2016-08-09
Berk Hess
Fix twi
n
-cutoff for GPU LJ
pot-switch
commit
|
commitdiff
|
tree
2016-07-05
Berk Hes
s
Ad
d
checks fo
r
to
o
m
u
ch m
e
mory in
g
_nm
e
ig
commit
|
commitdiff
|
tree
2016-06-20
Berk H
e
s
s
I
ncr
e
ase
d
tpx_incompatible_vers
i
on to 30
commit
|
commitdiff
|
tree
2016-06-14
B
e
rk
Hess
Fi
x
Open
C
L error with empt
y
domains
commit
|
commitdiff
|
tree
2016-06-14
Szilárd Páll
Fi
x
CUDA
build with mu
l
tipl
e
compilation
u
nits
commit
|
commitdiff
|
tree
2016-05-09
Erik Lind
a
hl
Improve
d
descript
i
on for GPU/CPU time rati
o
commit
|
commitdiff
|
tree
2016-04-20
B
erk Hess
Fix pull l
e
gend
w
ith external po
t
ential
commit
|
commitdiff
|
tree
2016-04-14
Berk Hess
Add
Q
MMM checks
commit
|
commitdiff
|
tree
2016-03-31
Berk Hess
Fix incl
u
de
s
in readpull
.
c
p
p
commit
|
commitdiff
|
tree
2016-03-22
Be
r
k Hess
Make gmx vanhove work without
P
BC
commit
|
commitdiff
|
tree
2016-03-21
Berk Hess
Moved pull initialization bac
k
to mdrunne
r
commit
|
commitdiff
|
tree
2016-03-19
Mark Ab
r
aham
Fix warning from GCC
6
commit
|
commitdiff
|
tree
2016-03-09
Berk H
e
s
s
Fix Ewald
3DC dipo
l
e with Verlet sch
e
me
commit
|
commitdiff
|
tree
2016-02-19
Mark Abr
a
ham
M
e
rge br
a
nch release-5-1
commit
|
commitdiff
|
tree
2016-02-17
Berk Hess
Rename
d
nbnxn
stat
i
c con
s
t ints
commit
|
commitdiff
|
tree
2016-02-05
Berk Hess
Fix
incorrect cmap
parsi
n
g
commit
|
commitdiff
|
tree
2016-01-29
B
e
rk Hess
A
d
ded documentation for pme
g
rid indexi
n
g
commit
|
commitdiff
|
tree
2016-01-29
Berk Hess
Fix TPI i
g
noring
P
ME
mesh cont
r
ibutions
.
commit
|
commitdiff
|
tree
2016-01-29
Berk Hess
U
pdat
e
-ntomp_pme
-npm
e
check
commit
|
commitdiff
|
tree
2016-01-20
Ansgar Esz
t
ermann
Add missin
g
initi
a
lization in nb
n
xn_pa
i
rli
s
t_t
commit
|
commitdiff
|
tree
2015-12-20
Be
r
k Hess
M
e
rge rel
e
as
e
-5-1 into master
commit
|
commitdiff
|
tree
2015-12-19
Berk
H
e
s
s
Bring performance estim
a
tion up to
d
a
te
commit
|
commitdiff
|
tree
2015-12-11
Ber
k
Hess
Fix
b
ug with
p
ull
group we
i
ghts
commit
|
commitdiff
|
tree
2015-12-02
Ber
k
Hess
Increa
s
e pdb chain i
d
s to 6
2
in output
commit
|
commitdiff
|
tree
2015-12-01
B
er
k
Hess
P
ul
l
g
r
oup count for
c
o
o
rds stored in tpr
commit
|
commitdiff
|
tree
2015-11-25
M
a
rk Ab
r
a
h
a
m
Fix logic of
d
d_print_missing_interactions exit
commit
|
commitdiff
|
tree
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