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Fix excessive list splitting
2016-02-19
Berk H
e
ss
Fix ex
c
essive list s
p
litting
commit
|
commitdiff
|
tree
2016-02-18
Carsten
K
ut
z
ne
r
S
m
all update to
r
e
f
erence m
a
nual
commit
|
commitdiff
|
tree
2016-02-18
Ma
r
k Abraham
Up
d
ated ref
e
rence manual text ab
o
ut PME tuning
commit
|
commitdiff
|
tree
2016-02-07
B
erk He
s
s
F
i
x incorr
e
ct cma
p
parsing
commit
|
commitdiff
|
tree
2016-02-03
Berk Hess
Fix m
d
ru
n
r
e
movi
n
g Verlet
buffe
r
with
EM
commit
|
commitdiff
|
tree
2016-02-03
Mark
Abraham
Fix gro
m
pp not warni
n
g w
h
en
.
mdp
v
alues have wrong
.
.
.
commit
|
commitdiff
|
tree
2016-02-03
Berk
H
ess
F
i
x SETTLE e
r
r
o
r handling
commit
|
commitdiff
|
tree
2016-02-03
Mark Abraha
m
Fix dEkin/
d
l handlin
g
with multiple rank
s
commit
|
commitdiff
|
tree
2016-01-29
B
erk
Hess
Add check f
o
r
d
ouble
p
erturbatio
n
commit
|
commitdiff
|
tree
2016-01-29
Berk Hess
Fix
L
INCS
t
r
iangle
co
n
straint thread issue
commit
|
commitdiff
|
tree
2016-01-28
Mark Abraham
Add OpenCL sou
r
ce fil
e
types
to copyright checker
commit
|
commitdiff
|
tree
2016-01-28
Berk Hess
Upda
t
e pair-list buffer ma
n
ua
l
commit
|
commitdiff
|
tree
2016-01-27
Mark Abraham
A
dd suggestion
s
for u
p
dat
i
ng bi
n
utils
commit
|
commitdiff
|
tree
2016-01-24
Mark Abra
h
am
Fix duplicate LaTeX e
q
uation label
commit
|
commitdiff
|
tree
2016-01-24
B
erk Hess
F
ix
e
xact
c
on
t
inu
a
tion from non-energy steps
commit
|
commitdiff
|
tree
2016-01-24
Ber
k
H
ess
Fix energy f
i
le c
o
ntinu
a
tion
wi
t
h md-vv
commit
|
commitdiff
|
tree
2016-01-24
Mark Abraha
m
Update referenc
e
s to
HTML and onli
n
e docum
e
ntation
commit
|
commitdiff
|
tree
2016-01-24
T
eemu Murtola
D
o
c
ume
n
t lim
i
tations on 32-bit
Linux
commit
|
commitdiff
|
tree
2016-01-24
B
e
rk
H
e
s
s
Fix energy average
with
co
n
tinuation
commit
|
commitdiff
|
tree
2016-01-13
Mar
k
A
bra
h
am
All
o
we
d
NV
M
L sup
p
ort to be togg
l
e
d
commit
|
commitdiff
|
tree
2016-01-08
Be
r
k Hess
F
i
x
PME load bal
a
ncing skippin
g
a setup
commit
|
commitdiff
|
tree
2016-01-07
Mark Abra
h
am
Document h
o
w potent
i
al-swit
c
h
w
orks
commit
|
commitdiff
|
tree
2015-12-26
Szilard Pall
Im
p
ro
v
e docum
e
nt
a
tio
n
on O
p
enCL issu
e
wit
h
NV
I
DI
A
commit
|
commitdiff
|
tree
2015-12-12
Mark Abraham
Require Nose
-
Hoover w
i
th MTTK
commit
|
commitdiff
|
tree
2015-12-12
Chris
t
oph
Jungh
a
ns
AdResS: lost
p
e
rform
a
nce tweak
commit
|
commitdiff
|
tree
2015-12-11
Ma
r
k Abraham
Stop
global communication depending on integr
a
tor
commit
|
commitdiff
|
tree
2015-11-14
Ma
r
k Abraham
F
i
x
walltime me
a
surement w
i
th bg
c
lang
commit
|
commitdiff
|
tree
2015-11-02
Berk Hess
Fix i
n
t
e
r
molecular interactions with small mols
commit
|
commitdiff
|
tree
2015-11-02
S
z
ilard P
a
ll
Fix signal type
commit
|
commitdiff
|
tree
2015-10-24
Szilard Pall
A
void
using
i
ncompatible NVML ver
s
ion
commit
|
commitdiff
|
tree
2015-10-22
Szi
l
ard Pall
Quiet FindNVML
commit
|
commitdiff
|
tree
2015-10-22
Teemu Mur
t
ol
a
Use includ
e
_directori
e
s(SYS
T
EM
.
.
.
) consist
e
ntly
commit
|
commitdiff
|
tree
2015-10-22
Erik
L
indahl
M
erge "Merg
e
release-5-0
into release-5-1"
i
nto release-
5
-1
commit
|
commitdiff
|
tree
2015-10-19
M
a
r
k
Abraham
Fix cycl
e
subcounters
commit
|
commitdiff
|
tree
2015-10-18
Justin
L
emkul
Removed dih
e
drals f
r
om GLY
.
rtp entry
.
commit
|
commitdiff
|
tree
2015-10-15
Szil
á
rd Páll
Correct CUD
A
version c
o
mpa
r
is
o
n
s
commit
|
commitdiff
|
tree
2015-10-12
Michael Shirts
F
i
x for lack of
C
OM removal for md
-
vv
commit
|
commitdiff
|
tree
2015-10-03
Mark Abraham
Fix F
i
ndFFTW be
h
avio
u
r
commit
|
commitdiff
|
tree
2015-10-03
M
a
rk Abraham
Fix mdrun
-nb auto -rerun with GPU and
energy groups
commit
|
commitdiff
|
tree
2015-10-02
Teemu
M
u
rtola
Fix -
s
eltype option for C++ tools
commit
|
commitdiff
|
tree
2015-10-02
Carsten Kut
z
ner
F
ix
e
d
a
b
ug in computational electro
p
hys
i
ology with D
D
commit
|
commitdiff
|
tree
2015-09-06
Mark Abraha
m
Add GROMACS 5 p
a
per to
paper l
i
sts
commit
|
commitdiff
|
tree
2015-08-13
Mark Ab
r
aham
Make it
easier to find
sele
c
tion help
commit
|
commitdiff
|
tree
2015-08-13
Mark Abraham
Documentation fixes
commit
|
commitdiff
|
tree
2015-08-13
Szi
l
ard Pal
l
add cl
F
lush to kick of O
p
en
C
L work
commit
|
commitdiff
|
tree
2015-08-13
Mark Abraham
Av
o
i
d FP exception with e
m
pty
.
mdp f
i
le
commit
|
commitdiff
|
tree
2015-08-12
Mark A
b
raha
m
Add to au
t
h
or lists
commit
|
commitdiff
|
tree
2015-08-12
Erik
L
indahl
P
r
ev
e
nt AMD
O
p
enCL on
OS X prior t
o
10
.
10
.
4
commit
|
commitdiff
|
tree
2015-08-11
Erik Lindahl
Fix for pro
c
e
ss
o
rs being offline
o
n Arm
commit
|
commitdiff
|
tree
2015-08-10
J
a
mes W
.
Ba
r
nett
Fix
s
ome
s
tuff in user and install
guide
commit
|
commitdiff
|
tree
2015-08-10
Mark Abr
a
ham
R
equire tune_p
m
e to
take -mdrun para
m
e
ter
commit
|
commitdiff
|
tree
2015-08-08
James W
.
Barnet
t
Fix some phras
e
s that w
e
re no
t
appearing in manu
a
l
commit
|
commitdiff
|
tree
2015-08-06
Mark Abraham
F
i
x FindNVML
.
c
make
commit
|
commitdiff
|
tree
2015-08-06
Er
i
k Lindahl
Avoid usin
g
C++11
-
sp
e
cific data()
o
f
std::vec
t
or
commit
|
commitdiff
|
tree
2015-08-06
Mark Ab
r
aham
Fix thr
e
ad-affinity checking
commit
|
commitdiff
|
tree
2015-08-05
Mark Ab
r
ah
a
m
Fix e
m
d
ash
i
n
n
ew reference
commit
|
commitdiff
|
tree
2015-08-03
Mark
Abraham
Fix
u
se of w
r
on
g
ly-named GCC minor-ve
r
sion var
i
able
commit
|
commitdiff
|
tree
2015-07-26
Mark A
b
raham
Stop mdrun
p
rinting po
t
entially undefined value
commit
|
commitdiff
|
tree
2015-07-19
Ma
r
k Abraham
Upd
a
te advice about
g
rompp
-
t
commit
|
commitdiff
|
tree
2015-07-17
Erik Lindahl
Fix incor
r
ect wa
r
ning abo
u
t only using single core
commit
|
commitdiff
|
tree
2015-07-15
Carste
n
Kutzner
Removed
i
n
f
ormatio
n
a
bo
u
t obsolete
.
edo fi
l
e format
commit
|
commitdiff
|
tree
2015-07-14
J
ames W
.
Barnett
Update exa
m
ple old mdp file in user guide
.
commit
|
commitdiff
|
tree
2015-07-08
M
a
r
k
Abraham
Giv
e
b
TypePe
r
t
u
r
b
ed a valid ini
t
ial value
commit
|
commitdiff
|
tree
2015-07-08
Mark Abraha
m
Fix grompp
.
edr IO
estima
t
e for fre
e
-energy ca
l
cs
commit
|
commitdiff
|
tree
2015-07-05
Berk H
e
ss
Fix
b
ug in
GPU list bala
n
cing
commit
|
commitdiff
|
tree
2015-07-04
Berk Hess
Obe
y
OpenMP thread count lim
i
t with tMPI
commit
|
commitdiff
|
tree
2015-07-04
B
erk Hes
s
F
i
x
two PME DLB trigger issues
commit
|
commitdiff
|
tree
2015-07-03
Mar
k
A
b
raham
Fix Thre
a
dMP
I
GP
U
ass
u
mptions
commit
|
commitdiff
|
tree
2015-07-03
B
erk Hess
Correc
t
g
rompp pull warning message
commit
|
commitdiff
|
tree
2015-07-02
Sz
i
lard Pall
Fix OpenCL compilation errors
.
commit
|
commitdiff
|
tree
2015-07-02
Teem
u
Murtola
Remove
status messages about Sphinx
d
et
e
c
t
ion
commit
|
commitdiff
|
tree
2015-06-30
Mar
k
Abraham
Docume
n
t
how to add and use NVML support
commit
|
commitdiff
|
tree
2015-06-30
Mark Abrah
a
m
Avoi
d
GPU data race also with Ope
n
CL
commit
|
commitdiff
|
tree
2015-06-30
Berk
H
ess
enabled 1 PP + 1 PME node
commit
|
commitdiff
|
tree
2015-06-30
Berk
Hess
Add chec
k
s for ineffic
i
ent resour
c
e us
a
ge
commit
|
commitdiff
|
tree
2015-06-30
Mark
A
braham
Add suppor
t
for flu
s
hing
WDDM
queue
commit
|
commitdiff
|
tree
2015-06-29
Mar
k
Abraham
Merge "Merge branch re
l
ease-
5
-0
"
commit
|
commitdiff
|
tree
2015-06-29
Erik Lindahl
Fix OS X openCL buil
d
s
commit
|
commitdiff
|
tree
2015-06-29
E
r
ik
Lind
a
hl
Fix bugs in gmx
d
os
commit
|
commitdiff
|
tree
2015-06-29
E
r
ik L
i
ndahl
Replace
f
u
nct
i
ons
d
eprec
a
ted in Op
e
nCL 1
.
2
commit
|
commitdiff
|
tree
2015-06-29
Teem
u
Murtola
Only accept exact matches for selection keywords
commit
|
commitdiff
|
tree
2015-06-29
anca
Imple
m
e
n
t OpenCL support
commit
|
commitdiff
|
tree
2015-06-29
Mark Abraham
Add MSAN build type
commit
|
commitdiff
|
tree
2015-06-29
Er
i
k Li
n
d
ahl
F
ix bug removin
g
multiple d
i
hedrals in main
r
t
p entries
commit
|
commitdiff
|
tree
2015-06-29
Teemu M
u
r
tola
Make some unit tests skip file system access
commit
|
commitdiff
|
tree
2015-06-29
Erik Lindahl
Re
m
ove
d
gmx protona
t
e
t
ool
commit
|
commitdiff
|
tree
2015-06-29
Berk He
s
s
Impro
v
e DLB+
P
ME tuning with GPUs
commit
|
commitdiff
|
tree
2015-06-28
Erik Lindahl
Fix
d
ouble
precision referenc
e
SIMD and gcc bug
commit
|
commitdiff
|
tree
2015-06-28
Er
i
k Li
n
d
ahl
Fi
x
on
e
er
r
or and c
o
mpiler warnings with Cuda & cla
n
g-
3
.
6
commit
|
commitdiff
|
tree
2015-06-28
Peter Kasson
Appe
n
d _pullx_ and _pullf to pull files wh
e
n -def
f
n
m
.
.
.
commit
|
commitdiff
|
tree
2015-06-28
Roland Schulz
Remove unused cmake files
commit
|
commitdiff
|
tree
2015-06-28
Ro
l
a
n
d Schulz
Don
'
t
use check_l
i
bra
r
y
f
or l
i
bm
commit
|
commitdiff
|
tree
2015-06-27
Berk Hess
Im
p
ro
v
ed
t
he intr
a
-GPU loa
d
b
alancing
commit
|
commitdiff
|
tree
2015-06-27
S
zilard Pall
Fix C
U
D
A archi
t
ect
u
re depend
e
nt
issu
e
s
commit
|
commitdiff
|
tree
2015-06-27
Erik
L
indahl
Fix IB
M
VS
X
S
IMD c
o
mp
i
les with xlc
commit
|
commitdiff
|
tree
2015-06-27
Berk Hess
R
e
duce the use of nbnx
n
_consts
.
h
commit
|
commitdiff
|
tree
2015-06-27
Berk Hes
s
Correct
e
d nstcalclr/nstfep/nst_re
p
l_ex c
h
eck
s
commit
|
commitdiff
|
tree
2015-06-27
Erik
Lindahl
Merge "M
e
rg
e
r
e
lease-5-0 into mast
e
r"
commit
|
commitdiff
|
tree
2015-06-27
Teemu Murto
l
a
Docume
n
t t
o
ol chan
g
es in 5
.
1
commit
|
commitdiff
|
tree
2015-06-26
Erik Li
n
dahl
Fix compil
e
issu
e
s
on
K computer
commit
|
commitdiff
|
tree
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