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Fix formatting of MKL cmake docs
2017-05-09
Mark Abra
h
a
m
F
i
x fo
r
matting of MKL cmak
e
docs
commit
|
commitdiff
|
tree
2017-04-19
Berk He
s
s
F
i
x u
n
us
e
d SIMD PME table kernel
commit
|
commitdiff
|
tree
2017-04-17
Mark Abrah
a
m
Propose a p
o
st-s
u
bmit matrix
commit
|
commitdiff
|
tree
2017-03-22
Mark
A
braham
Add section to user
g
u
ide
for
mana
g
i
n
g simulations
commit
|
commitdiff
|
tree
2017-03-14
Mark Abr
a
ham
Bump
e
d version t
o
prepar
e
for next patch release
commit
|
commitdiff
|
tree
2017-03-13
Mark
Abraham
Version 20
1
6
.
3
commit
|
commitdiff
|
tree
2017-03-13
A
ke Sandgren
Fix tune_pme d
e
tecti
o
n of G
P
U suppo
r
t
commit
|
commitdiff
|
tree
2017-03-13
Ake
Sandg
r
e
n
Fix s
p
a
c
i
n
g in tune_pme
c
al
l
to thread-mpi
m
drun
commit
|
commitdiff
|
tree
2017-03-09
Szilár
d
Páll
Fix mdrun hanging upon
ex
i
t
with
s
e
p
PME ranks
commit
|
commitdiff
|
tree
2017-03-07
Ma
r
k Abr
a
h
a
m
F
i
x minor issues in
g
mx traj -av
-
a
f
commit
|
commitdiff
|
tree
2017-03-04
David
v
an der Spoel
Removes rogue printing to xvg file i
n
gmx
mindist
commit
|
commitdiff
|
tree
2017-03-04
Mark Abraham
Fixes for xl co
m
pilers 1
3
.
1
.
5 on Po
w
er8
commit
|
commitdiff
|
tree
2017-02-15
Mark
A
br
a
ham
Merge branch
r
elease-5-1 into release-2016
commit
|
commitdiff
|
tree
2017-02-10
Mark Abraha
m
Correc
t
ed out
p
u
t
of gm
x
d
o_dssp -sc
commit
|
commitdiff
|
tree
2017-02-07
Vedran Miletić
Document r
u
n
n
ing Clang static ana
l
y
zer ma
n
ually
commit
|
commitdiff
|
tree
2017-02-07
Mark Abraham
Bumped version t
o
prepare f
o
r
n
ext patch rele
a
se
commit
|
commitdiff
|
tree
2017-02-07
Mark Ab
r
a
h
am
Version 2016
.
2
commit
|
commitdiff
|
tree
2017-02-07
Berk Hess
Add mdp option check
w
ith decoupled modes
commit
|
commitdiff
|
tree
2017-02-05
Mark
Abr
a
ha
m
M
erge branch release-5-1 into releas
e
-2016
commit
|
commitdiff
|
tree
2017-01-31
Ma
r
k Abr
a
ham
Merge b
r
anch release-5-1
i
n
to releas
e
-201
6
commit
|
commitdiff
|
tree
2017-01-22
Mark Abraham
Fixed gmx
r
msf -q -oq
.
commit
|
commitdiff
|
tree
2017-01-20
B
erk Hess
Disall
o
w overwriting o
f
d
i
hedral type 9
commit
|
commitdiff
|
tree
2017-01-04
Mark Ab
r
aham
Stop tryin
g
to use
o
b
jd
u
mp -
-
reloc on Mac
commit
|
commitdiff
|
tree
2017-01-03
Mark
Abraham
Merge bra
n
ch
r
e
lease-5-1 into release-2016
commit
|
commitdiff
|
tree
2016-12-20
Mar
k
Ab
r
a
h
a
m
Corre
c
te
d
documentatio
n
about e
i
gen
v
alue hand
l
ing
commit
|
commitdiff
|
tree
2016-12-10
Teemu Murtola
Build scr
i
pt
s
for improved
r
elease workflow
commit
|
commitdiff
|
tree
2016-12-09
Szi
l
árd Páll
Tur
n
off hwlo
c
suppo
r
t when static lib foun
d
commit
|
commitdiff
|
tree
2016-12-08
T
eemu Murto
l
a
Fi
x
possible memory err
o
r
w
ith long selec
t
ion
s
commit
|
commitdiff
|
tree
2016-12-07
T
e
e
m
u Murtola
Fix
use of
position variabl
e
s with plus/merge
commit
|
commitdiff
|
tree
2016-12-07
Mark Abrah
a
m
Fix memo
r
y handling
i
n gmx
d
u
mp
o
f TNG fi
l
es
commit
|
commitdiff
|
tree
2016-12-05
M
ark Ab
r
ah
a
m
R
e
move undu
e
n
arrowing of integer in TNG reading
commit
|
commitdiff
|
tree
2016-12-01
Mark Abr
a
ham
Fix
m
i
no
r
trj
c
o
nv bug
commit
|
commitdiff
|
tree
2016-11-16
Ca
r
sten Kutzner
I
n
creased the de
f
a
ult reset step t
o
15
0
0
in gmx tune_pme
commit
|
commitdiff
|
tree
2016-11-08
Dan Ho
r
ák
Fix x86 condition
a
l
commit
|
commitdiff
|
tree
2016-10-28
Mark
A
braham
Bumped version to prepare f
o
r next patch release
commit
|
commitdiff
|
tree
2016-10-28
Mark A
b
r
a
h
a
m
V
e
rsion 2016
.
1
commit
|
commitdiff
|
tree
2016-10-28
Ber
k
H
ess
DLB can now turn
o
ff, when slower
commit
|
commitdiff
|
tree
2016-10-28
Szilárd
P
áll
GPU-relate
d
additio
n
s to the install/user guide
commit
|
commitdiff
|
tree
2016-10-28
Berk Hess
Fix DLB timing w
i
th CU
D
A and OpenCL
commit
|
commitdiff
|
tree
2016-10-27
Szilárd Páll
Ma
k
e -cl-
f
ast-relaxed-mat
h
d
e
fault
commit
|
commitdiff
|
tree
2016-10-21
M
ark Abr
a
ham
Update install gu
i
de
commit
|
commitdiff
|
tree
2016-10-18
Mark Abr
a
ham
Fix SIMD sugg
e
stion for VMX
commit
|
commitdiff
|
tree
2016-10-12
Berk
Hess
Fixed pri
n
t bug in
g
mx
wham
commit
|
commitdiff
|
tree
2016-10-11
James W
.
Barnett
fix typo
commit
|
commitdiff
|
tree
2016-10-07
Mark Abraham
Add s
c
ript for J
e
nkins re
g
ressiontest up
d
ate job
commit
|
commitdiff
|
tree
2016-10-06
Ca
r
lo Camilloni
Always
u
p
date m
d
atoms whe
n
doing energy mi
n
i
misation
commit
|
commitdiff
|
tree
2016-10-03
Mark Abrah
a
m
Merge b
r
a
n
ch releas
e
-5-1 into release
-
2016
commit
|
commitdiff
|
tree
2016-10-03
Mark A
b
ra
h
a
m
Replace use of deprecated
readdi
r
_
r
commit
|
commitdiff
|
tree
2016-09-28
Jochen Hub
Fixed bu
g
i
n gmx w
h
am for
reading pullx
files
.
commit
|
commitdiff
|
tree
2016-09-27
D
avid van
d
er
S
poel
F
ixed script x
p
l
o
r2
g
m
x
.
p
l to work with GMXDATA
commit
|
commitdiff
|
tree
2016-09-08
Mark Abrah
a
m
Mer
g
e br
a
nc
h
release-5-1 into rele
a
se-
2
016
commit
|
commitdiff
|
tree
2016-09-08
Mark Abrah
a
m
Bumped patch number to prepare for futur
e
5
.
1
.
5 release
commit
|
commitdiff
|
tree
2016-09-07
Mark A
b
rah
a
m
V
e
rsion
5
.
1
.
4
commit
|
commitdiff
|
tree
2016-09-07
Mark Abraham
Removed HIS1 from
opls
a
a a
n
d
c
harmm de
f
i
n
iti
o
ns
commit
|
commitdiff
|
tree
2016-09-06
Mark Abraham
Wor
k
a
round glibc 2
.
23 with CUDA
commit
|
commitdiff
|
tree
2016-09-02
B
erk He
s
s
F
ix Pa
r
rinello-Rahm
a
n
with nstp
c
ouple>1
commit
|
commitdiff
|
tree
2016-08-30
Be
r
k Hess
M
a
k
e
vi
r
ial
rep
r
od
u
cible
commit
|
commitdiff
|
tree
2016-08-15
Mark Abrah
a
m
Fixes for BG
/
Q
platfor
m
f
i
les
a
nd i
n
st
a
ll
guide
commit
|
commitdiff
|
tree
2016-08-15
Be
r
k Hess
Reduce FE pair-l
i
st memo
r
y usage
commit
|
commitdiff
|
tree
2016-08-12
Mark Abraham
B
ump number to prepare for first patch re
l
e
ase
commit
|
commitdiff
|
tree
2016-08-04
Mark
Abraham
Version 20
1
6
commit
|
commitdiff
|
tree
2016-08-03
David
v
an der Spoel
T
h
r
ee
n
ew quotes
.
commit
|
commitdiff
|
tree
2016-08-03
V
edran Miletić
Use only legal
c
haracters in OpenC
L
cache filename
commit
|
commitdiff
|
tree
2016-07-29
Mark Abraham
Improve handling of gmock and
gcc
6
commit
|
commitdiff
|
tree
2016-07-29
Ma
r
k A
b
r
a
ham
M
erge
b
r
anch releas
e
-
5-
1
into
r
elease-2016
commit
|
commitdiff
|
tree
2016-07-29
Da
v
id van der Spoel
Fixes in
c
orrect c
h
arge
s
in OPLS/AA-L
for HISD
a
nd HISE
commit
|
commitdiff
|
tree
2016-07-28
M
a
r
k Abraham
Add tool
c
hain fl
a
gs for SSE2 com
p
ilation
commit
|
commitdiff
|
tree
2016-07-21
Mark Ab
r
aham
Bumped patch num
b
er to prepare for f
u
ture 5
.
1
.
4 release
commit
|
commitdiff
|
tree
2016-07-14
Mark Abrah
a
m
Fi
x
is
s
ue
s
with using
i
nt for number of steps
commit
|
commitdiff
|
tree
2016-07-13
Mark Abraham
Version 5
.
1
.
3
commit
|
commitdiff
|
tree
2016-07-12
Mark Abraham
F
i
x trr m
a
g
ic nu
m
ber re
a
ding
commit
|
commitdiff
|
tree
2016-07-11
Mark Abraha
m
Fix gmx mdr
u
n
-me
m
bed
-ntmpi
-
1
commit
|
commitdiff
|
tree
2016-07-11
Erik Lind
a
hl
Fix membed wi
t
h p
a
r
tial
r
e
vert
o
f 29943f
commit
|
commitdiff
|
tree
2016-07-11
Mic
h
ael Shirts
Fix for incor
r
ectly se
t
ting expanded ensemble when
.
.
.
commit
|
commitdiff
|
tree
2016-07-11
M
a
rk A
b
rah
a
m
F
ix regre
s
siontest downloa
d
md5sum
commit
|
commitdiff
|
tree
2016-07-09
Mark Abra
h
a
m
First 2016 re
l
e
a
s
e
c
a
ndidate
commit
|
commitdiff
|
tree
2016-07-09
Erik
Lindahl
Hardware detec
t
i
o
n
cle
a
n-up and pre/post-processing
commit
|
commitdiff
|
tree
2016-07-08
Joch
e
n Hub
Updated
g
_
wham for the new
p
u
ll set
u
p
commit
|
commitdiff
|
tree
2016-07-08
M
ark Abraham
Merge branch release-5-1 into release-2016
commit
|
commitdiff
|
tree
2016-07-08
David van der Spoel
Int
r
oduce fatal
error for too few frames
in gmx dos
.
commit
|
commitdiff
|
tree
2016-07-08
Mark Abraham
Si
m
plify S
I
MD com
p
iler
flag co
n
struction
commit
|
commitdiff
|
tree
2016-07-08
E
ri
k
Lindahl
Ad
d
d
etec
t
io
n
for ARMv7 cycle
cou
n
ter sup
p
o
r
t
commit
|
commitdiff
|
tree
2016-07-07
Mark Abraha
m
Move consis
t
ency check
for
n
umber of threads
commit
|
commitdiff
|
tree
2016-07-04
M
ark Abraham
Fixe
s
f
or
Power7 big
-
endian
commit
|
commitdiff
|
tree
2016-07-04
Szilárd Páll
Di
s
a
b
l
e
NVIDIA
J
IT
cache
w
i
th OpenC
L
commit
|
commitdiff
|
tree
2016-06-30
M
ark Abraham
Merge branch release-5-
1
into relea
s
e
-
2016
commit
|
commitdiff
|
tree
2016-06-29
Mark Abraham
Refactor sysconf checking
commit
|
commitdiff
|
tree
2016-06-29
M
a
rk Abra
h
am
Wo
r
k
a
round glibc
2
.
2
3 with C
U
DA
commit
|
commitdiff
|
tree
2016-06-28
Berk Hess
Properly res
e
t CUDA application clocks
commit
|
commitdiff
|
tree
2016-06-28
Mar
k
A
b
r
aham
U
p
date to include a
gcc 6
.
1 configuration
commit
|
commitdiff
|
tree
2016-06-28
Mark Abraham
Fix
S
IMD confi
g
u
ratio
n
management
commit
|
commitdiff
|
tree
2016-06-27
Ma
r
k
Abraham
Rem
o
ved
unnecessary int
e
r-simula
t
ion signal
l
ing
commit
|
commitdiff
|
tree
2016-06-27
Berk Hess
Use sysco
n
f(_
S
C
_
NPROCESSORS
_
ONLN)
commit
|
commitdiff
|
tree
2016-06-27
Mark A
b
raha
m
Merge b
r
anch release-5-1 into re
l
ease-2016
commit
|
commitdiff
|
tree
2016-06-24
Berk Hes
s
Fix Verlet bu
f
fer calculation with n
s
tlist=1
commit
|
commitdiff
|
tree
2016-06-23
Berk Hess
More accurat
e
GPU list
s
p
litting
commit
|
commitdiff
|
tree
2016-06-23
Mark Abraham
Allow use of exte
r
nal lmf
i
t
package
commit
|
commitdiff
|
tree
2016-06-23
Mark Abraham
P
re
v
ent use
o
f mdrun -maxh -
m
ulti
commit
|
commitdiff
|
tree
2016-06-22
Berk Hess
Updated
O
p
e
nCLTODOList
.
t
xt
commit
|
commitdiff
|
tree
2016-06-22
Mark Abraham
Fix
co
n
f
iguration-ti
m
e cpuin
f
o code
commit
|
commitdiff
|
tree
next