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Enable group-scheme SIMD kernels on recent AVX extensions
2017-09-07
Mark Abraham
Enable gro
u
p-scheme SIMD
kernels on recent AVX extension
s
commit
|
commitdiff
|
tree
2017-09-05
Mark Abraham
Fixes for Solaris
commit
|
commitdiff
|
tree
2017-09-03
Mark Abraham
Fix compiler flags
f
o
r using MKL
commit
|
commitdiff
|
tree
2017-09-03
M
a
r
k Abraham
Merge
branch release
-
5-1
into
r
ele
a
se-20
1
6
commit
|
commitdiff
|
tree
2017-08-25
Mark Abraham
F
i
x flat-bottomed posi
t
ion restrai
n
ts with mul
t
i
p
le
.
.
.
commit
|
commitdiff
|
tree
2017-08-21
M
ark Abraham
Fix com
p
i
lation
issues with ARM SIMD
commit
|
commitdiff
|
tree
2017-08-15
Mark Ab
r
aham
M
erge branch r
e
lease-
5
-1 i
n
to releas
e
-2
0
16
commit
|
commitdiff
|
tree
2017-08-15
Mark Abraham
Fix v
a
lue of Ewald shift
commit
|
commitdiff
|
tree
2017-08-06
Mark Abra
h
am
Removed unused
host-side
allocation code
commit
|
commitdiff
|
tree
2017-06-28
Mark Abraham
Fix specification for gcc-6
commit
|
commitdiff
|
tree
2017-06-27
M
a
rk Ab
r
aham
Min
o
r
i
mpr
o
vemen
t
s to test
c
onfigs
commit
|
commitdiff
|
tree
2017-05-30
Mark A
b
raha
m
Fix NVML error
message
s
commit
|
commitdiff
|
tree
2017-05-26
Mark Abraham
Test
i
n
v
si
x
throot func
t
i
on as in
t
ended
commit
|
commitdiff
|
tree
2017-05-15
M
a
rk Abraham
Upda
t
ed use of gc
c
-5 sp
e
cifi
e
rs
commit
|
commitdiff
|
tree
2017-05-09
Mark Abraham
Fix formatting of MKL cmake docs
commit
|
commitdiff
|
tree
2017-04-17
Mark Ab
r
aham
Prop
o
se a post-submit matrix
commit
|
commitdiff
|
tree
2017-03-29
Mar
k
A
braha
m
Fix par
a
meter des
c
ription fo
r
dihedral_restrain
t
s
commit
|
commitdiff
|
tree
2017-03-22
M
ark A
b
raha
m
A
dd section to user guide
f
or managin
g
simulations
commit
|
commitdiff
|
tree
2017-03-19
Ma
r
k Abrah
a
m
Fix
string handling fo
r
g
cc 7
commit
|
commitdiff
|
tree
2017-03-14
Mar
k
Abraham
B
ump
e
d v
e
rsio
n
t
o
prepare for n
e
x
t
patc
h
release
commit
|
commitdiff
|
tree
2017-03-13
Mark Abrah
a
m
Version 2016
.
3
commit
|
commitdiff
|
tree
2017-03-07
Mark Abra
h
am
Fix minor issues i
n
gmx
t
raj
-
av -af
commit
|
commitdiff
|
tree
2017-03-04
Mark Abraham
Fi
x
es for xl compilers 13
.
1
.
5
o
n
Po
w
er8
commit
|
commitdiff
|
tree
2017-02-15
Mark Abraham
Merge branch release-5-1 into release-
2
016
commit
|
commitdiff
|
tree
2017-02-14
M
a
rk A
b
raham
Fix
h
andling of previo
u
s vir
i
als
commit
|
commitdiff
|
tree
2017-02-10
Mark Ab
r
aham
C
o
rr
e
c
ted outpu
t
of gmx do_dssp -sc
commit
|
commitdiff
|
tree
2017-02-08
Ma
r
k A
b
ra
h
am
R
emove docs for
u
n
implement
e
d
tr
j
conv -clustercente
r
commit
|
commitdiff
|
tree
2017-02-07
Mark A
b
raham
Bu
m
ped versi
o
n to
prepare for next patch release
commit
|
commitdiff
|
tree
2017-02-07
Mark Abraham
Introdu
c
ed system pr
e
pa
r
ati
o
n s
e
ction to us
e
r guide
commit
|
commitdiff
|
tree
2017-02-07
Mark
Ab
r
aham
V
e
rsion 2016
.
2
commit
|
commitdiff
|
tree
2017-02-05
M
ark Abraham
M
erge branch re
l
ease-5-1
i
nto
r
elease-201
6
commit
|
commitdiff
|
tree
2017-02-02
Mark Abraham
Clarify use of
tau-p and pcoupltyp
e
commit
|
commitdiff
|
tree
2017-01-31
Mark
Abraham
Merg
e
branch
r
e
l
eas
e
-5-1 i
n
t
o
releas
e
-2016
commit
|
commitdiff
|
tree
2017-01-30
Mark
A
braham
Fi
x
m
u
lti-domain r
e
runs
commit
|
commitdiff
|
tree
2017-01-30
Mark Abraham
Don't print invalid
performa
n
ce
data
commit
|
commitdiff
|
tree
2017-01-22
Mark Abrah
a
m
F
ix
e
d gm
x
rmsf
-
q
-
o
q
.
commit
|
commitdiff
|
tree
2017-01-04
Mark Abra
h
am
Stop trying to use
o
bjdump --r
e
loc on Mac
commit
|
commitdiff
|
tree
2017-01-03
Mark A
b
raham
Merge b
r
an
c
h release-5-1 into rele
a
se-2016
commit
|
commitdiff
|
tree
2016-12-20
Mark A
b
ra
h
am
C
o
r
rected docume
n
tation
abou
t
eigenvalue handling
commit
|
commitdiff
|
tree
2016-12-20
Mark Abraham
Improve build system for plug
i
n support
commit
|
commitdiff
|
tree
2016-12-15
Ma
r
k A
b
r
aham
Han
d
l
e
warninp corre
c
tly
i
n xpm
2
p
s
an
d
membed
commit
|
commitdiff
|
tree
2016-12-14
Mark
Abraham
Fix misleading parallelization docs for gmx wham
commit
|
commitdiff
|
tree
2016-12-09
Mark
A
braham
Fix log
i
c
o
f TRR readin
g
commit
|
commitdiff
|
tree
2016-12-07
Mark Abr
a
ham
F
i
x
me
m
ory h
a
ndling
i
n gmx dum
p
of TN
G
fil
e
s
commit
|
commitdiff
|
tree
2016-12-05
Mark Abraham
Remov
e
undue narrowi
n
g of integer
i
n TNG reading
commit
|
commitdiff
|
tree
2016-12-01
Mark A
b
raham
Fix mino
r
tr
j
conv
b
ug
commit
|
commitdiff
|
tree
2016-10-28
M
a
rk Abraham
Bumped version to pr
e
p
a
r
e
for
next patch rel
e
ase
commit
|
commitdiff
|
tree
2016-10-28
Mark Abraham
Version 2
0
16
.
1
commit
|
commitdiff
|
tree
2016-10-21
Ma
r
k Abraham
Upda
t
e
i
nstall guide
commit
|
commitdiff
|
tree
2016-10-18
M
a
rk Abrah
a
m
Fix S
I
M
D
s
u
ggestion fo
r
VMX
commit
|
commitdiff
|
tree
2016-10-11
Mark Abr
a
ham
U
p
da
t
e
f
or FFTW
3
.
3
.
5
commit
|
commitdiff
|
tree
2016-10-07
Mark Abrah
a
m
A
dd
s
cript for Je
n
kins regressiontest update job
commit
|
commitdiff
|
tree
2016-10-03
Mark Abra
h
a
m
M
erge bra
n
ch
r
elease-5-1 into re
l
ea
s
e-2016
commit
|
commitdiff
|
tree
2016-10-03
Mar
k
Abraham
Replace use of
d
eprecat
e
d re
a
ddir_r
commit
|
commitdiff
|
tree
2016-09-08
Mark Ab
r
a
ham
Merge bran
c
h release-5
-
1
i
nto rel
e
ase-20
1
6
commit
|
commitdiff
|
tree
2016-09-08
M
ark Abr
a
ham
Bumped patch numbe
r
to prepare for fut
u
re 5
.
1
.
5 release
commit
|
commitdiff
|
tree
2016-09-07
Mark
A
braham
Version 5
.
1
.
4
commit
|
commitdiff
|
tree
2016-09-07
Mark Abraham
Remo
v
ed HIS1 f
r
om oplsaa and cha
r
mm definition
s
commit
|
commitdiff
|
tree
2016-09-07
Mark Abra
h
am
Fix LYN
charges
i
n amber03
commit
|
commitdiff
|
tree
2016-09-07
Mark Abrah
a
m
Fix amber0
3
HIP charges
commit
|
commitdiff
|
tree
2016-09-06
Mark Abraham
Wo
r
k ar
o
und glibc
2
.
23 with CUDA
commit
|
commitdiff
|
tree
2016-08-27
M
ar
k
Ab
r
aham
S
top using
gmx_fatal in grompp
commit
|
commitdiff
|
tree
2016-08-15
Mark Ab
r
a
ha
m
Fixes for BG/Q platf
o
rm fi
l
es and
i
nstall guide
commit
|
commitdiff
|
tree
2016-08-12
Mark Abraham
Bump number to
prepare for f
i
r
s
t
p
atch rel
e
ase
commit
|
commitdiff
|
tree
2016-08-04
Mark Abraham
Version 2
0
16
commit
|
commitdiff
|
tree
2016-07-29
Mark Abraham
Improve handling of gmoc
k
and
gcc6
commit
|
commitdiff
|
tree
2016-07-29
Mark A
b
raham
Merge branch release-5-1 into
r
el
e
ase
-
2016
commit
|
commitdiff
|
tree
2016-07-28
Mar
k
Abraham
Add toolchain flags for SSE2 compilation
commit
|
commitdiff
|
tree
2016-07-21
M
ark Abraha
m
Bumped patch num
b
er t
o
prepare fo
r
f
u
ture 5
.
1
.
4 rel
e
a
se
commit
|
commitdiff
|
tree
2016-07-14
Mark Abraham
Fix issues wit
h
u
sing int for num
b
er of steps
commit
|
commitdiff
|
tree
2016-07-13
Mark Abraham
Version
5
.
1
.
3
commit
|
commitdiff
|
tree
2016-07-12
Mark Abraham
F
ix trr
m
a
g
ic number re
a
din
g
commit
|
commitdiff
|
tree
2016-07-11
Mark Abraham
Fix gmx mdrun
-
me
m
bed -ntmpi -1
commit
|
commitdiff
|
tree
2016-07-11
Mark Abraha
m
F
ix re
g
res
s
iont
e
st
d
o
w
n
load md5sum
commit
|
commitdiff
|
tree
2016-07-09
Mar
k
Abr
a
ham
First 2016 releas
e
candid
a
te
commit
|
commitdiff
|
tree
2016-07-08
M
a
r
k Abraham
Merge branch
release
-
5-
1
i
n
to
r
el
e
a
s
e-2
0
16
commit
|
commitdiff
|
tree
2016-07-08
Mark Abr
a
ha
m
Si
m
pl
i
fy SIM
D
compiler fla
g
co
n
struct
i
on
commit
|
commitdiff
|
tree
2016-07-07
Mark Abra
h
am
Move c
o
n
s
iste
n
cy check
f
or numbe
r
o
f
thread
s
commit
|
commitdiff
|
tree
2016-07-07
Mar
k
A
b
raha
m
F
i
x b
u
il
d
if libcuda is found
b
ut n
v
cc is
not
commit
|
commitdiff
|
tree
2016-07-04
M
a
rk A
b
raham
Fixes for Powe
r
7 big-endian
commit
|
commitdiff
|
tree
2016-07-01
Mark Ab
r
aham
F
ix
use of _POSIX_TH
R
EAD*
commit
|
commitdiff
|
tree
2016-06-30
Mar
k
A
braham
Merge branch rele
a
se-5-
1
into release-
2
016
commit
|
commitdiff
|
tree
2016-06-29
Ma
r
k Abraham
Refact
o
r sysconf check
i
ng
commit
|
commitdiff
|
tree
2016-06-29
Mark Abraham
Work
a
r
ound gli
b
c 2
.
23 with CUDA
commit
|
commitdiff
|
tree
2016-06-28
Mark Abraham
Update to incl
u
de a gcc
6
.
1
configura
t
i
o
n
commit
|
commitdiff
|
tree
2016-06-28
Mark
Abraham
Fix SIMD configu
r
ation m
a
nagement
commit
|
commitdiff
|
tree
2016-06-27
Mark Abraha
m
Removed unnece
s
sary inter-simulation signalling
commit
|
commitdiff
|
tree
2016-06-27
Mar
k
Abraham
Mer
g
e branch release-5-1 i
n
to rel
e
ase-2016
commit
|
commitdiff
|
tree
2016-06-23
Mark
A
br
a
ham
Allow
u
s
e
of external lmfit package
commit
|
commitdiff
|
tree
2016-06-23
Mark Abraham
Preven
t
u
s
e of mdrun
-
m
axh -multi
commit
|
commitdiff
|
tree
2016-06-22
Mark Abra
h
am
Fix configura
t
ion
-
time cpui
n
fo code
commit
|
commitdiff
|
tree
2016-06-22
Mark Abraham
Merg
e
b
ranc
h
release-5-
1
i
n
to
relea
s
e-2016
commit
|
commitdiff
|
tree
2016-06-22
Mark Abraham
Adjust and d
o
cument
C
++11 compiler test
s
commit
|
commitdiff
|
tree
2016-06-20
Mark Abraha
m
U
pdate pre-su
b
mit matrix contents
commit
|
commitdiff
|
tree
2016-06-19
Mark Abraha
m
I
m
p
r
o
v
e doc
s
for link
i
ng s
t
dlibc++ needed by ic
c
commit
|
commitdiff
|
tree
2016-06-17
Mark Abraham
Me
r
g
e b
r
anch relea
s
e-5-1
into release-2016
commit
|
commitdiff
|
tree
2016-06-17
M
a
rk Abraham
Fix
multi-sim + DD +
si
m
ple
distance r
e
straints
commit
|
commitdiff
|
tree
2016-06-10
Mark Abraha
m
Find python
f
or doc
s
b
uild qu
i
e
t
l
y
commit
|
commitdiff
|
tree
2016-06-08
M
a
rk
A
braham
Merge branch release-
5
-
1
into release-
2
016
commit
|
commitdiff
|
tree
2016-06-07
M
ar
k
Abraham
Re-add support for linking against external
T
inyXML-2
commit
|
commitdiff
|
tree
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