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Stopped checkpoint influencing parallelism setup
2017-08-23
Ma
r
k
Abraham
St
o
p
p
ed checkpo
i
nt influencing par
a
llelism setup
commit
|
commitdiff
|
tree
2017-08-12
Ber
k
He
s
s
Remove loop over all atoms in in
i
t_mdatoms
commit
|
commitdiff
|
tree
2017-07-25
Berk Hess
Fix
bugs with or
i
entation r
e
straints
commit
|
commitdiff
|
tree
2017-07-04
Ber
k
Hess
Unif
y
nbnxn ke
r
nel d
i
spatche
r
s
commit
|
commitdiff
|
tree
2017-06-20
Szilárd Páll
Re-enable
accidentally lost DD warning
commit
|
commitdiff
|
tree
2017-06-20
Szilár
d
Pá
l
l
Refac
t
oring + clarific
a
tion of DLB
s
t
a
te han
d
l
ing
commit
|
commitdiff
|
tree
2017-06-17
Berk H
e
s
s
Add t
o
leran
c
e
to calc_verletbuf test
commit
|
commitdiff
|
tree
2017-06-12
B
e
rk Hess
Fix null pointe
r
pri
n
t
in DD
commit
|
commitdiff
|
tree
2017-06-10
Berk Hess
Put replica exchange parameters in a struc
t
commit
|
commitdiff
|
tree
2017-06-02
Ber
k
Hess
Fi
x
in
i
tial temperature rep
o
rt
i
n
g
commit
|
commitdiff
|
tree
2017-05-26
B
erk
Hess
Improv
e
Ver
l
et b
u
f
fer co
n
strai
n
t e
s
timate
commit
|
commitdiff
|
tree
2017-05-16
Be
r
k Hess
Fix c
o
n
fout
.
gro with e
n
ergy minim
i
zation
commit
|
commitdiff
|
tree
2017-05-15
B
e
rk Hess
F
i
x LJPME + s
w
itch gromp
p
error
commit
|
commitdiff
|
tree
2017-04-21
B
e
r
k
Hess
Fix bu
g
s in double
A
VX(
2
)_256 Simd4
commit
|
commitdiff
|
tree
2017-04-03
Mark Abraham
Rem
o
v
e do_pbc_first
commit
|
commitdiff
|
tree
2017-03-16
Ber
k
Hess
R
e
plac
e
instan
c
e
of g
r
o
u
p
by
c
oord in
pull mdp
d
ocs
commit
|
commitdiff
|
tree
2017-03-14
Berk Hess
M
a
ke gromp
p
-r obli
g
atory w
i
th pos
r
es
commit
|
commitdiff
|
tree
2017-03-13
Mar
k
Abra
h
am
Tests for grom
p
p
-f -po
commit
|
commitdiff
|
tree
2017-03-03
Aleks
e
i Iupinov
Remove o
u
tda
t
ed CUDA v
e
rsio
n
che
c
k
commit
|
commitdiff
|
tree
2017-02-02
Berk H
e
ss
Re
a
l
ly fix array of com
p
le
x
in cross_corr
commit
|
commitdiff
|
tree
2017-02-02
D
a
vid
v
an de
r
Spoel
Only print all dangling atoms with gro
m
p
p
-v
commit
|
commitdiff
|
tree
2017-01-20
Roland Sc
h
ulz
Fi
x
m
issi
n
g
b
r
eak
in switch
commit
|
commitdiff
|
tree
2017-01-20
Ber
k
H
ess
Only predict shells wit
h
ve
l
oc
i
t
i
es
commit
|
commitdiff
|
tree
2017-01-17
Berk H
e
ss
Correct ass
e
rt
o
n pm
e
-orde
r
commit
|
commitdiff
|
tree
2016-12-14
B
e
rk Hess
A
dd bon
d
ed #thread r
u
nt
i
me c
h
eck
commit
|
commitdiff
|
tree
2016-12-09
M
a
rk Abraha
m
Fix logic of TRR r
e
a
d
i
n
g
commit
|
commitdiff
|
tree
2016-11-23
B
e
rk He
s
s
Co
n
ver
t
energyhistory_
t
to use
s
td
:
:vector
commit
|
commitdiff
|
tree
2016-11-23
B
e
r
k
H
e
ss
Use
tem
p
lating in
checkpoint
.
c
p
p
commit
|
commitdiff
|
tree
2016-11-01
Berk
Hess
Fix time label p
r
int in
gmx vanho
v
e
commit
|
commitdiff
|
tree
2016-10-15
Berk Hes
s
Move
energy
h
istory_t out o
f
t_st
a
te
commit
|
commitdiff
|
tree
2016-10-13
Teemu Mu
r
tol
a
Use gmx_m
t
op_t in selec
t
ions, part 2
commit
|
commitdiff
|
tree
2016-10-13
Berk Hess
E
x
t
end mtop_lookup
.
h
commit
|
commitdiff
|
tree
2016-10-12
Mark Abraham
Mak
e
r
e
gressiontes
t
s updater
b
u
il
d
wo
r
k
f
o
r
master
.
.
.
commit
|
commitdiff
|
tree
2016-10-12
B
e
rk Hess
Fixed excepti
o
n in usused resu
l
t
commit
|
commitdiff
|
tree
2016-10-12
Be
r
k Hess
Refactor
N
PT
energy
calcul
a
tion
commit
|
commitdiff
|
tree
2016-10-12
Berk Hess
Restructure
l
eap-frog integrators
commit
|
commitdiff
|
tree
2016-10-11
Berk Hess
S
peed up mtop_util
a
tom loo
k
up
commit
|
commitdiff
|
tree
2016-10-10
Aleksei Iupinov
Fix trivial PM
E
memory lea
k
s
commit
|
commitdiff
|
tree
2016-10-07
D
avid van der Spoel
M
odularize ele
c
t
ric field handling
commit
|
commitdiff
|
tree
2016-10-07
Berk
H
ess
Chang
e
d fr->f_n
o
virsum
to
PaddedRVe
c
Vector
commit
|
commitdiff
|
tree
2016-09-16
Berk Hess
Me
r
ge
branch release-20
1
6
commit
|
commitdiff
|
tree
2016-09-13
Berk
H
ess
Mo
v
e
d
expand
e
d ensemble hist
o
ry to pointer in
t_sta
t
e
commit
|
commitdiff
|
tree
2016-09-06
Berk Hess
Fix bug w
i
th conjugate-gradient
a
nd OpenMP
commit
|
commitdiff
|
tree
2016-09-05
Ber
k
Hess
R
e-enable fle
x
ible constrai
n
ts
w
ith DD
commit
|
commitdiff
|
tree
2016-09-04
B
e
rk Hess
Me
r
g
e
branch release-
2
016
commit
|
commitdiff
|
tree
2016-09-03
Berk Hess
Clean up PME
f
lags va
r
iable us
e
commit
|
commitdiff
|
tree
2016-09-02
Berk Hess
Merge b
r
a
n
c
h
release-5-1 into
release-2016
commit
|
commitdiff
|
tree
2016-08-24
B
e
rk Hess
Fix Ewald surface+3DC corrections
commit
|
commitdiff
|
tree
2016-08-24
B
erk Hess
Merge
b
ranch
rele
a
se-5-1 into r
e
lease-2016
commit
|
commitdiff
|
tree
2016-08-23
Berk
H
ess
Remove variable pre
c
ision
g
r
o
w
r
iting
commit
|
commitdiff
|
tree
2016-08-17
B
erk Hess
Fi
x
ed opening of wall
t
able files
commit
|
commitdiff
|
tree
2016-08-10
Berk Hess
F
i
x deadlock
w
ith
t
h
read-
M
PI
commit
|
commitdiff
|
tree
2016-08-09
Ber
k
Hess
Fix twin-
c
utoff for GPU LJ pot-sw
i
tc
h
commit
|
commitdiff
|
tree
2016-07-05
Be
r
k
Hes
s
Add che
c
ks for too much memory in g_nmeig
commit
|
commitdiff
|
tree
2016-06-20
Berk Hess
Increased tpx_in
c
ompati
b
le_versi
o
n t
o
30
commit
|
commitdiff
|
tree
2016-06-14
Berk
H
ess
Fix Open
C
L error with
emp
t
y domains
commit
|
commitdiff
|
tree
2016-06-14
S
zilárd
P
ál
l
Fix CUDA b
u
ild with multi
p
le compilation u
n
its
commit
|
commitdiff
|
tree
2016-05-09
Erik Lin
d
ahl
Impro
v
ed descriptio
n
for GPU/CPU time ratio
commit
|
commitdiff
|
tree
2016-04-20
Berk H
e
ss
Fix pul
l
legend
with external p
o
tential
commit
|
commitdiff
|
tree
2016-04-14
Berk Hess
Ad
d
QMMM checks
commit
|
commitdiff
|
tree
2016-03-31
Berk Hess
Fix inclu
d
es
i
n readpull
.
cpp
commit
|
commitdiff
|
tree
2016-03-22
B
erk Hess
M
ake
g
m
x vanhove
w
ork without PBC
commit
|
commitdiff
|
tree
2016-03-21
B
erk Hes
s
Moved pull initialization bac
k
to m
d
run
n
er
commit
|
commitdiff
|
tree
2016-03-19
Mark A
b
raham
F
i
x
warning
from GCC
6
commit
|
commitdiff
|
tree
2016-03-09
Berk H
e
ss
Fix Ewald
3
D
C dipole wit
h
Verlet scheme
commit
|
commitdiff
|
tree
2016-02-19
Ma
r
k Abraham
Mer
g
e b
r
anch release-5-1
commit
|
commitdiff
|
tree
2016-02-17
Berk Hes
s
Renamed nbnxn static
c
o
nst ints
commit
|
commitdiff
|
tree
2016-02-05
Berk Hess
Fix incor
r
ect cm
a
p pars
i
ng
commit
|
commitdiff
|
tree
2016-01-29
Berk
Hes
s
Add
e
d docum
e
ntation fo
r
pme grid i
n
dexing
commit
|
commitdiff
|
tree
2016-01-29
Berk Hess
Fi
x
TPI ignoring PME mesh co
n
tri
b
utions
.
commit
|
commitdiff
|
tree
2016-01-29
Ber
k
H
ess
Update -ntom
p
_pme -
n
p
me check
commit
|
commitdiff
|
tree
2016-01-20
Ansgar Esztermann
Ad
d
missing
initialization in nbnxn_
p
ai
r
list_t
commit
|
commitdiff
|
tree
2015-12-20
Berk Hess
M
erge release-5-1 into master
commit
|
commitdiff
|
tree
2015-12-19
Ber
k
Hess
Bring performance
estimation up to d
a
te
commit
|
commitdiff
|
tree
2015-12-11
B
e
rk Hes
s
Fix bug with
pull group we
i
g
hts
commit
|
commitdiff
|
tree
2015-12-02
Berk Hes
s
In
c
rea
s
e pdb chain
ids to
62 in output
commit
|
commitdiff
|
tree
2015-12-01
Ber
k
Hess
Pull group c
o
u
nt for c
o
ords store
d
i
n
tpr
commit
|
commitdiff
|
tree
2015-11-25
Mark
A
b
r
aham
Fix logic of dd_print_
m
is
s
ing
_
int
e
r
a
c
tions exit
commit
|
commitdiff
|
tree
2015-11-19
B
e
rk Hess
Removed mdrun fatal_error with P
3
M-AD
commit
|
commitdiff
|
tree
2015-11-18
Berk Hes
s
R
e
moved Reaction-Field-nec
commit
|
commitdiff
|
tree
2015-11-11
Berk Hess
Fixed (harm
l
e
ss) f
p
exce
p
ti
o
n in wal
l
cycle_sum
commit
|
commitdiff
|
tree
2015-11-09
Berk Hess
Corr
e
ct LINC
S
dHdl cont
r
ibution
commit
|
commitdiff
|
tree
2015-11-05
Vedran Milet
i
ć
Update ex
p
lanation of rep
l
ica exchange output
commit
|
commitdiff
|
tree
2015-11-03
Mar
k
Abraham
Mer
g
e br
a
nch rele
a
se-5-1
commit
|
commitdiff
|
tree
2015-09-16
Berk
H
ess
Sp
l
it
n
bnxn_grid
.
c off fr
o
m
n
b
nx
n
_sear
c
h
.
c
commit
|
commitdiff
|
tree
2015-09-15
Ber
k
Hess
D
e
tect inc
o
rrect
cycle countin
g
commit
|
commitdiff
|
tree
2015-08-25
Berk He
s
s
Simplify changing the tpx_version
commit
|
commitdiff
|
tree
2015-08-12
Berk Hess
A
dded const
q
u
alifiers to
core MD r
o
utines
commit
|
commitdiff
|
tree
2015-06-30
Berk
H
e
s
s
F
ix inconsis
t
ent OpenMP
automation
commit
|
commitdiff
|
tree
2015-06-26
Alex
e
y Sh
v
e
t
sov
F
ix
r
e
c
e
n
t
compil
a
t
i
on issue i
n
pullco
d
e
commit
|
commitdiff
|
tree
2015-06-22
Ber
k
Hess
F
i
x
g
_
en
e
rgy aver
a
ge/RMSD
b
ug
commit
|
commitdiff
|
tree
2015-05-23
Ber
k
Hess
Removed
stati
c
fro
m
variable
s
in gmx_lapack
commit
|
commitdiff
|
tree
2015-05-13
B
e
rk Hess
Fixed CU
D
A err
o
r with
empty domains
commit
|
commitdiff
|
tree
2015-05-11
Berk He
s
s
Chan
g
ed F
F
TW warning f
r
om AVX
to
no SSE
commit
|
commitdiff
|
tree
2015-05-07
B
erk Hess
Removed
n
on-f
f
a
tomt
y
pe
s
from oplsaa and
c
h
armm
2
7
commit
|
commitdiff
|
tree
2015-05-04
Berk Hess
Fixed GP
U
non-loc
a
l F
copy local conditional
commit
|
commitdiff
|
tree
2015-04-28
Berk Hess
Re-ena
b
led FMA for AVX-128-FMA
commit
|
commitdiff
|
tree
2015-04-22
Berk He
s
s
Me
r
ge b
r
anch 'r
e
lease-
5
-0'
commit
|
commitdiff
|
tree
2015-04-17
B
e
rk Hess
Correc
t
-ntmpi a
u
to for
i
n
tel nehal
e
m
and
o
lder
commit
|
commitdiff
|
tree
2015-03-05
Berk Hess
Made DD exclusi
o
n p
r
ocessing mor
e
efficient
commit
|
commitdiff
|
tree
next