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Minor change to GPU compatibility reporting handling
2017-04-17
Ma
r
k Abra
h
am
Minor cha
n
ge to GPU compatibili
t
y
report
i
ng handling
commit
|
commitdiff
|
tree
2017-04-17
T
e
em
u
Murto
l
a
Consistent appr
o
ach for whole-program
t
ests
commit
|
commitdiff
|
tree
2017-03-31
M
a
r
k Abraham
M
erge
b
ran
c
h relea
s
e-2016
commit
|
commitdiff
|
tree
2017-03-22
Mark Abraham
Add section to
u
s
er gu
i
de for ma
n
agin
g
simulations
commit
|
commitdiff
|
tree
2017-03-17
M
.
Eric Irrga
n
g
Add a
n
extra verbose targ
e
t f
o
r docs
commit
|
commitdiff
|
tree
2017-03-16
Sz
i
lárd Páll
Print code of un
k
nown
O
pe
n
CL
e
rro
r
commit
|
commitdiff
|
tree
2017-03-14
M
ark
A
b
r
aham
Me
r
g
e
branch re
l
ease-2016
commit
|
commitdiff
|
tree
2017-03-14
Mar
k
Abraha
m
Bumped version to
p
repa
r
e
f
or
n
ext patch release
commit
|
commitdiff
|
tree
2017-03-13
Mark Ab
r
aham
Version 2016
.
3
commit
|
commitdiff
|
tree
2017-03-13
M
ar
k
A
braham
Mo
d
ernize write_inpfi
l
e
commit
|
commitdiff
|
tree
2017-03-13
Mark Abraham
M
odernize read_inpfile
commit
|
commitdiff
|
tree
2017-03-13
Ake Sandgren
Fix
t
une_p
m
e detec
t
i
o
n of GPU sup
p
o
r
t
commit
|
commitdiff
|
tree
2017-03-13
Ake
S
andgre
n
Fix spac
i
ng
in tune_pme
c
a
ll to thread-mpi
m
drun
commit
|
commitdiff
|
tree
2017-03-09
Szilárd Páll
Fi
x
m
d
run h
a
nging upon
e
xit with sep P
M
E
ranks
commit
|
commitdiff
|
tree
2017-03-07
M
ark Ab
r
aham
Fix
m
inor issues i
n
gmx traj -av -af
commit
|
commitdiff
|
tree
2017-03-04
Te
e
mu Mur
t
ola
Remove MDModules use fr
o
m m
d
l
ib
commit
|
commitdiff
|
tree
2017-03-04
David van de
r
Spoel
Remo
v
es
rogue printi
n
g to
x
vg file in gmx mindist
commit
|
commitdiff
|
tree
2017-03-04
Tee
m
u Mu
r
t
o
la
Split md module
f
acets t
o
differe
n
t
inte
r
faces
commit
|
commitdiff
|
tree
2017-03-04
Mark Abraham
Fixes for
xl compilers
1
3
.
1
.
5 on Power8
commit
|
commitdiff
|
tree
2017-02-20
Ma
r
k Abra
h
am
Add tests for old g
m
x energy func
t
io
n
a
lity
commit
|
commitdiff
|
tree
2017-02-17
Mark Abraham
Use gmx::Mutex and gmx::
l
ock_guard to fix some issue
s
commit
|
commitdiff
|
tree
2017-02-15
Mark Abraham
Me
r
ge
b
ranch
r
e
l
ease-5-1 in
t
o r
e
l
e
ase-
2
016
commit
|
commitdiff
|
tree
2017-02-14
Mar
k
A
b
raham
R
educe compil
a
tion coupling
commit
|
commitdiff
|
tree
2017-02-10
M
a
rk Abraham
Corrected output
o
f
gmx
d
o
_dssp -sc
commit
|
commitdiff
|
tree
2017-02-09
Teemu Murtola
M
u
l
ti-rank thread affini
t
y tests
commit
|
commitdiff
|
tree
2017-02-09
Mark
A
bra
h
am
Complete the
re
m
o
v
al o
f
stateful RNG
commit
|
commitdiff
|
tree
2017-02-09
Ma
r
k
A
br
a
h
a
m
Imp
r
oved state_change_natoms a
n
d
used
i
t more
commit
|
commitdiff
|
tree
2017-02-09
Teemu Murtola
Document key-value tree transforms and improve checks
commit
|
commitdiff
|
tree
2017-02-08
Mark Abraham
Extend ser
i
aliz
a
tion to
gmx
_
int6
4
_t
commit
|
commitdiff
|
tree
2017-02-08
Teemu Murtola
Generi
c
Ke
y
V
a
lueT
r
e
e
broa
d
cas
t
commit
|
commitdiff
|
tree
2017-02-08
Te
e
mu
Murto
l
a
Gen
e
r
ic gmx
check implementati
o
n with KeyValueTree
commit
|
commitdiff
|
tree
2017-02-08
Te
e
m
u
Mur
t
ola
G
eneric g
m
x dump implementation for KeyV
a
lueTree
commit
|
commitdiff
|
tree
2017-02-08
T
e
emu Murtol
a
Generic tpr
h
andling for e
l
e
ctric field
commit
|
commitdiff
|
tree
2017-02-08
A
l
eksei Iupinov
PME force gatheri
n
g tests
commit
|
commitdiff
|
tree
2017-02-08
Aleksei Iupinov
Fix invalid triclinic box in
t
he PME test data
commit
|
commitdiff
|
tree
2017-02-08
M
a
r
k
Abrah
a
m
Give MDModules respons
i
b
i
l
i
ty for
o
ption
h
andling
commit
|
commitdiff
|
tree
2017-02-07
Vedran Milet
i
ć
Document
r
u
nning Clang static
a
n
a
l
yzer
m
a
n
ually
commit
|
commitdiff
|
tree
2017-02-07
Mark Abraham
Merge
b
ranch rel
e
ase
-
20
1
6
commit
|
commitdiff
|
tree
2017-02-07
Mark
Abrah
a
m
Bump
e
d
v
ersion
t
o prepare
f
or next pat
c
h release
commit
|
commitdiff
|
tree
2017-02-07
Mark Abr
a
ham
Vers
i
on 2
0
16
.
2
commit
|
commitdiff
|
tree
2017-02-07
Ber
k
H
ess
Add mdp option check with
d
eco
u
pled mod
e
s
commit
|
commitdiff
|
tree
2017-02-05
Mark Abra
h
am
Merge branch releas
e
-5-1 into
release
-
20
1
6
commit
|
commitdiff
|
tree
2017-02-03
Mark Abr
a
ham
Remove typedef
s
tru
c
t in some mdtypes files
commit
|
commitdiff
|
tree
2017-01-31
Mark Abraham
Merge
b
ranch release-5-1 into
r
elease-2016
commit
|
commitdiff
|
tree
2017-01-24
Aleksei Iu
p
inov
PME
s
p
l
ine computation
a
nd cha
r
ge s
p
reading tests
commit
|
commitdiff
|
tree
2017-01-24
S
z
ilárd Páll
Remove unuse
d
argument
i
n GPU kernel
s
commit
|
commitdiff
|
tree
2017-01-24
Aleksei Iupinov
Add
c
onst qualifier to some
P
ME spread
a
rguments
commit
|
commitdiff
|
tree
2017-01-23
Mark
A
braham
Sto
p
ped header files inclu
d
ing state
.
h
commit
|
commitdiff
|
tree
2017-01-23
Dav
i
d van de
r
Spoel
Added reference for
dihedra
l
functi
o
n in OPLS
.
commit
|
commitdiff
|
tree
2017-01-22
Mar
k
Ab
r
aham
Fixed gm
x
rms
f
-q -oq
.
commit
|
commitdiff
|
tree
2017-01-21
M
a
r
k
A
b
raham
Removed init_state
commit
|
commitdiff
|
tree
2017-01-20
Berk He
s
s
Disal
l
ow o
v
erwrit
i
ng of dihedral ty
p
e 9
commit
|
commitdiff
|
tree
2017-01-19
Alek
s
ei Iupinov
PME B-Spline
moduli computati
o
n unit test
commit
|
commitdiff
|
tree
2017-01-19
Berk Hess
Fix P
M
E order and
g
rid size
ch
e
cks
commit
|
commitdiff
|
tree
2017-01-18
Roland Sch
u
lz
Add
Al
i
gn
e
dA
r
ra
y
commit
|
commitdiff
|
tree
2017-01-14
Mark Abraham
Merge br
a
n
ch re
l
ease
-
2016
commit
|
commitdiff
|
tree
2017-01-06
Mark Abraham
Document ISeri
a
lizer class
commit
|
commitdiff
|
tree
2017-01-05
R
oland Schulz
Fix unitialized memor
y
access
commit
|
commitdiff
|
tree
2017-01-04
Mark
A
braham
Stop trying to u
s
e
objdu
m
p --reloc on Mac
commit
|
commitdiff
|
tree
2017-01-04
Mark
Abraham
Fix documentation
o
f Opt
i
o
n
sVisitor
commit
|
commitdiff
|
tree
2017-01-03
Mar
k
Abraham
Me
r
ge
branc
h
r
elease-5
-
1 into re
l
ease-20
1
6
commit
|
commitdiff
|
tree
2016-12-20
Mark Abraham
C
o
rrected d
o
cume
n
tat
i
on about e
i
genvalue handling
commit
|
commitdiff
|
tree
2016-12-20
Mark
A
brah
a
m
Sanitize so
m
e in
c
lude hea
d
ers
commit
|
commitdiff
|
tree
2016-12-20
M
ar
k
A
b
raham
Merge branch relea
s
e-2016
commit
|
commitdiff
|
tree
2016-12-10
Teemu Murto
l
a
Build scripts fo
r
improved relea
s
e workflow
commit
|
commitdiff
|
tree
2016-12-09
Mar
k
Abraham
Remove
nxframe from t_trxstatus
commit
|
commitdiff
|
tree
2016-12-09
S
z
i
lárd
P
ál
l
Tur
n
off hw
l
oc support
when
s
tatic
l
ib found
commit
|
commitdiff
|
tree
2016-12-08
Berk Hess
Made mdr
u
n -
p
force
t
erminate with non-finite force
s
commit
|
commitdiff
|
tree
2016-12-08
Tee
m
u Murtola
Fi
x
pos
s
ib
l
e memory error
w
ith lon
g
s
e
le
c
tions
commit
|
commitdiff
|
tree
2016-12-08
Mark Ab
r
aham
Consolidate files suppo
r
tin
g
TNG
fil
e
I/
O
commit
|
commitdiff
|
tree
2016-12-07
M
a
r
k
Abraham
M
erge bran
c
h
r
e
l
e
ase-201
6
commit
|
commitdiff
|
tree
2016-12-07
Da
v
i
d
va
n
der Spoel
C
o
uple
o
f new quo
t
es
commit
|
commitdiff
|
tree
2016-12-07
Te
e
mu Mu
r
to
l
a
Fix use
of po
s
ition vari
a
bles with plus/merge
commit
|
commitdiff
|
tree
2016-12-07
Ma
r
k A
b
raham
Fix memor
y
handl
i
ng in gmx
d
ump
o
f TNG files
commit
|
commitdiff
|
tree
2016-12-05
Mark Ab
r
a
ham
Re
m
ove
u
ndue narrowing of integer in TNG reading
commit
|
commitdiff
|
tree
2016-12-01
Mark Abraham
Fix min
o
r tr
j
conv bug
commit
|
commitdiff
|
tree
2016-11-24
Berk
H
ess
Change spline modu
l
i calculation to double
commit
|
commitdiff
|
tree
2016-11-16
Carsten Kutzner
I
n
c
r
e
a
s
e
d the defau
l
t
rese
t
s
t
e
p to 1500 in gmx tune
_
pme
commit
|
commitdiff
|
tree
2016-11-16
Mark Abraham
Remove u
n
implem
e
nt
e
d gmx trjcat -vel
commit
|
commitdiff
|
tree
2016-11-08
Dan Horák
Fix x86 co
n
ditional
commit
|
commitdiff
|
tree
2016-11-01
Aleksei I
u
pin
o
v
Re
m
ov
e
imatrix type
a
nd rela
t
ed
unused/e
r
ron
e
ous code
commit
|
commitdiff
|
tree
2016-10-31
Mark Abraha
m
Me
r
ge branch release-
2
016
commit
|
commitdiff
|
tree
2016-10-31
Mark Abraham
Merge branch release-2016
commit
|
commitdiff
|
tree
2016-10-28
M
a
rk Abraham
Bumped ve
r
sion to prepar
e
for
nex
t
patch release
commit
|
commitdiff
|
tree
2016-10-28
Mark Abraham
Version 2016
.
1
commit
|
commitdiff
|
tree
2016-10-28
Berk
H
ess
D
LB ca
n
now turn
off, when slower
commit
|
commitdiff
|
tree
2016-10-28
Sz
i
lárd Pál
l
GPU-related
a
d
ditions t
o
the in
s
tall/user guide
commit
|
commitdiff
|
tree
2016-10-28
Berk Hess
Fix DLB timing with
C
UDA
and Op
e
n
C
L
commit
|
commitdiff
|
tree
2016-10-27
Sz
i
lárd Páll
Make
-cl-fa
s
t
-relaxe
d
-math def
a
u
l
t
commit
|
commitdiff
|
tree
2016-10-21
M
ar
k
Abraham
Up
d
a
t
e
instal
l
guid
e
commit
|
commitdiff
|
tree
2016-10-21
Mark Abraham
Update cppcheck sup
p
ort to 1
.
76
.
1
commit
|
commitdiff
|
tree
2016-10-19
Teemu Murtola
Serializati
o
n
s
upport fo
r
KeyValu
e
Tree
commit
|
commitdiff
|
tree
2016-10-19
Mark Abrah
a
m
Upgrade coverag
e
ma
t
rix
.
commit
|
commitdiff
|
tree
2016-10-18
Mark Abraham
F
i
x S
I
MD suggestion for VMX
commit
|
commitdiff
|
tree
2016-10-17
Erik Lindahl
New classes for s
p
line interpolation tab
l
es
commit
|
commitdiff
|
tree
2016-10-16
T
eemu M
u
rtola
Imp
r
ove
d
er
r
o
r
h
a
ndling for
K
eyValueTree
o
peratio
n
s
commit
|
commitdiff
|
tree
2016-10-14
Teemu Murtola
Use gmx_mtop
_
t in selections, part
2
commit
|
commitdiff
|
tree
2016-10-13
Teemu Murtol
a
A
d
d back-map
p
ing to KeyVal
u
eTr
e
eTransform
commit
|
commitdiff
|
tree
2016-10-13
Teem
u
Murtola
Updat
e
bundle
d
TNG
commit
|
commitdiff
|
tree
2016-10-12
Teemu
M
urtola
U
se g
m
x
_
mto
p
_t in
s
elections, part 1
commit
|
commitdiff
|
tree
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