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Fix compiler flags for using MKL
2017-09-03
Mark Abraham
Fix compiler fl
a
gs for
u
s
i
ng MKL
commit
|
commitdiff
|
tree
2017-08-21
Mark Abraham
Fix
compilation issues with
A
RM
S
IMD
commit
|
commitdiff
|
tree
2017-08-15
Mark Abr
a
ham
Merge
b
r
anch release-5-1 into
release-2016
commit
|
commitdiff
|
tree
2017-08-15
Mark Abra
h
a
m
Fi
x
value o
f
Ewald shift
commit
|
commitdiff
|
tree
2017-08-06
M
a
rk Ab
r
aham
Removed un
u
sed host-side
allocation code
commit
|
commitdiff
|
tree
2017-06-28
Mark A
b
raham
Fi
x
s
pecificatio
n
f
o
r gcc-6
commit
|
commitdiff
|
tree
2017-06-27
Mark Abraham
Minor improvements to test configs
commit
|
commitdiff
|
tree
2017-05-30
Mark Abraham
Fix NVML e
r
r
or mess
a
ges
commit
|
commitdiff
|
tree
2017-05-26
Mark
A
braham
Tes
t
invs
i
xthroot funct
i
o
n
as inten
d
ed
commit
|
commitdiff
|
tree
2017-05-15
M
a
rk Abra
h
am
Updated u
s
e
of gcc-
5
specifiers
commit
|
commitdiff
|
tree
2017-05-09
Mark Ab
r
a
h
am
F
i
x formatt
i
n
g
o
f
MKL
c
make d
o
cs
commit
|
commitdiff
|
tree
2017-04-17
M
a
rk
A
braham
Propose a
pos
t
-submit matrix
commit
|
commitdiff
|
tree
2017-03-29
M
a
rk Abr
a
ha
m
Fix parameter descriptio
n
for d
i
hedr
a
l_restraints
commit
|
commitdiff
|
tree
2017-03-22
Mark Abraham
Add section to us
e
r g
u
ide for
m
anagin
g
simulation
s
commit
|
commitdiff
|
tree
2017-03-19
Ma
r
k Abraham
F
ix strin
g
handling for gcc 7
commit
|
commitdiff
|
tree
2017-03-14
Mark Abr
a
ha
m
B
umped version to
prepare
f
or next patch release
commit
|
commitdiff
|
tree
2017-03-13
M
ark
Abraham
Version 2016
.
3
commit
|
commitdiff
|
tree
2017-03-07
M
a
r
k Abra
h
am
F
ix minor iss
u
es in
g
mx traj -a
v
-af
commit
|
commitdiff
|
tree
2017-03-04
M
a
rk Abraham
F
ixes fo
r
xl compilers 13
.
1
.
5
o
n
Power8
commit
|
commitdiff
|
tree
2017-02-15
Mark
A
braham
Merge branch rele
a
se-5-1 into release-
2
016
commit
|
commitdiff
|
tree
2017-02-14
Mark Abraham
Fix
h
andli
n
g
of previous virials
commit
|
commitdiff
|
tree
2017-02-10
Mark A
b
raham
C
or
r
e
c
ted ou
t
p
ut of g
m
x do_dssp -sc
commit
|
commitdiff
|
tree
2017-02-08
Mark Ab
r
aham
Remove docs for unim
p
lem
e
n
t
ed trjconv -clustercen
t
e
r
commit
|
commitdiff
|
tree
2017-02-07
Mark Ab
r
aham
Bumped ve
r
s
i
on to prepare for next patch re
l
ease
commit
|
commitdiff
|
tree
2017-02-07
Mar
k
A
br
a
ham
Intr
o
duced system preparat
i
on s
e
ction to
user
g
uide
commit
|
commitdiff
|
tree
2017-02-07
Ma
r
k Abraha
m
Version 2016
.
2
commit
|
commitdiff
|
tree
2017-02-05
Mark Ab
r
aham
M
erge
branch release-5
-
1
into re
l
ease-2016
commit
|
commitdiff
|
tree
2017-02-02
Mark Abraham
Clarify u
s
e of tau-p a
n
d pcou
p
ltype
commit
|
commitdiff
|
tree
2017-01-31
Ma
r
k Abraham
M
e
rge branch
r
elea
s
e-5-1 int
o
r
e
le
a
se-2016
commit
|
commitdiff
|
tree
2017-01-30
Mark Abra
h
am
Fix multi-domain reruns
commit
|
commitdiff
|
tree
2017-01-30
Mark Abraham
Don't print inva
l
id
p
e
r
formance d
a
ta
commit
|
commitdiff
|
tree
2017-01-22
Ma
r
k Abraham
Fixed gmx
rmsf
-
q -oq
.
commit
|
commitdiff
|
tree
2017-01-04
Mark
Abraham
Stop trying to
use objd
u
mp -
-
re
l
oc on Mac
commit
|
commitdiff
|
tree
2017-01-03
M
ark
A
b
r
aham
Merge branch release-5-1 int
o
rele
a
se-2016
commit
|
commitdiff
|
tree
2016-12-20
Mark Abra
h
am
Corr
e
cte
d
docum
e
n
t
a
t
ion ab
o
u
t eigenva
l
ue handling
commit
|
commitdiff
|
tree
2016-12-20
Mark
A
b
r
a
ham
Improve build sy
s
tem for plugin suppo
r
t
commit
|
commitdiff
|
tree
2016-12-15
Mark Abr
a
ham
Handle
w
arni
n
p cor
r
ect
l
y in xpm2ps
and m
e
mbe
d
commit
|
commitdiff
|
tree
2016-12-14
Mar
k
Abraham
Fix mis
l
e
ad
i
n
g parallelization docs f
o
r gm
x
wham
commit
|
commitdiff
|
tree
2016-12-09
M
ark Abraham
Fix logi
c
of TRR
readi
n
g
commit
|
commitdiff
|
tree
2016-12-07
Mark Abraham
Fix memor
y
han
d
li
n
g in gmx d
u
mp of
T
NG files
commit
|
commitdiff
|
tree
2016-12-05
Mark Abrah
a
m
R
e
mov
e
u
n
due narrow
i
ng
of in
t
ege
r
i
n TNG re
a
d
i
ng
commit
|
commitdiff
|
tree
2016-12-01
Mark
A
braha
m
Fix m
i
nor trjconv bug
commit
|
commitdiff
|
tree
2016-10-28
M
ark Ab
r
ah
a
m
Bumped
version
t
o prepare for
n
e
x
t patch release
commit
|
commitdiff
|
tree
2016-10-28
Ma
r
k Abraham
Versio
n
20
1
6
.
1
commit
|
commitdiff
|
tree
2016-10-21
M
a
rk Abrah
a
m
Upd
a
te
i
nstall guide
commit
|
commitdiff
|
tree
2016-10-18
Mark A
b
r
a
ham
Fix
S
IMD sugge
s
tio
n
for VMX
commit
|
commitdiff
|
tree
2016-10-11
Mark
Abraham
Up
d
a
t
e
for FFTW 3
.
3
.
5
commit
|
commitdiff
|
tree
2016-10-07
Mark Abraham
Add scrip
t
for Jenkins r
e
g
r
essiontest u
p
date job
commit
|
commitdiff
|
tree
2016-10-03
Mark Abraham
Merge
branch release-5
-
1 into release-2
0
16
commit
|
commitdiff
|
tree
2016-10-03
Mark Abraham
Repla
c
e
u
se of depreca
t
ed
r
eaddi
r
_r
commit
|
commitdiff
|
tree
2016-09-08
Mar
k
A
braha
m
Merge
b
r
anch re
l
ease-5-1 into rel
e
a
s
e-2016
commit
|
commitdiff
|
tree
2016-09-08
M
a
rk Abr
a
ham
Bumpe
d
pa
t
ch nu
m
ber to prepare for
future
5
.
1
.
5
r
e
lease
commit
|
commitdiff
|
tree
2016-09-07
Mark Abraham
Ver
s
ion 5
.
1
.
4
commit
|
commitdiff
|
tree
2016-09-07
Mark Abraham
Rem
o
ve
d
HIS1 from o
p
lsa
a
and charmm definitio
n
s
commit
|
commitdiff
|
tree
2016-09-07
Mark
A
braham
Fi
x
LYN
charges in
amber03
commit
|
commitdiff
|
tree
2016-09-07
M
a
rk Ab
r
aham
Fix a
m
b
er03 HIP ch
a
rges
commit
|
commitdiff
|
tree
2016-09-06
Mark Abraham
Work around glibc
2
.
2
3
with CUDA
commit
|
commitdiff
|
tree
2016-08-27
M
ar
k
Abraham
S
top
using gmx_fatal in grompp
commit
|
commitdiff
|
tree
2016-08-15
Mark Abraham
F
i
x
e
s
for B
G
/Q platform fi
l
es and install guide
commit
|
commitdiff
|
tree
2016-08-12
Mark Abraham
Bump nu
m
b
e
r
t
o
prepa
r
e fo
r
first patch release
commit
|
commitdiff
|
tree
2016-08-04
Mark Ab
r
aham
Version 2016
commit
|
commitdiff
|
tree
2016-07-29
M
a
r
k Abraham
Impr
o
v
e handling
o
f gmock an
d
gcc6
commit
|
commitdiff
|
tree
2016-07-29
Mark Abraham
Merge branch rel
e
ase-5-1 i
n
to releas
e
-2016
commit
|
commitdiff
|
tree
2016-07-28
Mark Abrah
a
m
A
d
d
t
oolchain flags for SSE2
c
ompilation
commit
|
commitdiff
|
tree
2016-07-21
Ma
r
k
Abraham
Bumped patch number to p
r
e
p
are
for future 5
.
1
.
4
rele
a
se
commit
|
commitdiff
|
tree
2016-07-14
Mark Ab
r
aham
Fi
x
issues
w
ith u
s
ing int
f
o
r
number of
steps
commit
|
commitdiff
|
tree
2016-07-13
Mark Abraham
Versio
n
5
.
1
.
3
commit
|
commitdiff
|
tree
2016-07-12
Mark
Abraham
Fix trr magic n
u
mb
e
r
reading
commit
|
commitdiff
|
tree
2016-07-11
Mark Abraha
m
Fix gmx mdrun -me
m
bed -ntmpi -1
commit
|
commitdiff
|
tree
2016-07-11
Ma
r
k
A
b
raham
Fix regres
s
iont
e
st downloa
d
m
d
5sum
commit
|
commitdiff
|
tree
2016-07-09
Mark Abraham
First 2016 releas
e
candidate
commit
|
commitdiff
|
tree
2016-07-08
M
a
rk Abr
a
h
a
m
M
e
rge br
a
nc
h
rel
e
ase-5
-
1
i
nto release
-
2
016
commit
|
commitdiff
|
tree
2016-07-08
Mark Ab
r
aham
Simpli
f
y
S
IMD
c
o
m
piler flag constr
u
ction
commit
|
commitdiff
|
tree
2016-07-07
Mark Abraham
M
o
v
e con
s
iste
n
cy
check for number of threads
commit
|
commitdiff
|
tree
2016-07-07
Mark A
b
raham
Fi
x
bu
i
ld if libcuda
i
s
foun
d
b
u
t n
v
cc is not
commit
|
commitdiff
|
tree
2016-07-04
Mark A
b
ra
h
am
F
i
x
es for Power7 b
i
g-en
d
i
a
n
commit
|
commitdiff
|
tree
2016-07-01
Mark Abraham
F
i
x use of
_POSIX_
T
HREAD*
commit
|
commitdiff
|
tree
2016-06-30
Mark Abraham
Merge
b
ranc
h
release-5-1 into
r
elease
-
2
016
commit
|
commitdiff
|
tree
2016-06-29
M
a
rk A
b
r
aham
Refactor sysconf c
h
eck
i
ng
commit
|
commitdiff
|
tree
2016-06-29
Mark Abraham
W
or
k
arou
n
d glib
c
2
.
2
3
with CUDA
commit
|
commitdiff
|
tree
2016-06-28
Mar
k
Abraham
Update t
o
include a gc
c
6
.
1 configuration
commit
|
commitdiff
|
tree
2016-06-28
M
ark Abraham
Fix
S
I
MD c
o
nfiguration
man
a
gement
commit
|
commitdiff
|
tree
2016-06-27
M
ark Abraham
Removed unnec
e
ssary inter-
s
imulation sig
n
alling
commit
|
commitdiff
|
tree
2016-06-27
Mark Abra
h
am
Merge
branch release-5-1 i
n
to relea
s
e
-2016
commit
|
commitdiff
|
tree
2016-06-23
Mark Abr
a
ham
A
llow use of external lmf
i
t pa
c
k
a
g
e
commit
|
commitdiff
|
tree
2016-06-23
Mark
A
braha
m
Prevent
u
se of mdr
u
n -max
h
-
m
ul
t
i
commit
|
commitdiff
|
tree
2016-06-22
Mark Abraham
Fix configurat
i
o
n-t
i
me
c
puinfo code
commit
|
commitdiff
|
tree
2016-06-22
Mark Abraham
M
e
r
g
e branch rele
a
s
e
-5-1 into re
l
ease-
2
01
6
commit
|
commitdiff
|
tree
2016-06-22
M
ark Abraham
Adjust
and docume
n
t
C++11 compiler tests
commit
|
commitdiff
|
tree
2016-06-20
Mark A
b
raham
Update pre-submit m
a
trix contents
commit
|
commitdiff
|
tree
2016-06-19
Mark Abraham
Improve do
c
s for linking stdlibc+
+
needed
by icc
commit
|
commitdiff
|
tree
2016-06-17
Ma
r
k Abraham
Merge
b
ranch r
e
lease-
5
-1 into release-2
0
16
commit
|
commitdiff
|
tree
2016-06-17
Mark Abraham
Fix mult
i
-sim + DD +
simple distance restr
a
ints
commit
|
commitdiff
|
tree
2016-06-10
Ma
r
k Abraham
F
ind
py
t
h
o
n
f
o
r docs build quietly
commit
|
commitdiff
|
tree
2016-06-08
Mark
A
braham
M
e
rge
branch r
e
le
a
se-5-1 i
n
t
o
r
elease-20
1
6
commit
|
commitdiff
|
tree
2016-06-07
Mark Abraham
Re-add support
f
or l
i
nking again
s
t external TinyXML-2
commit
|
commitdiff
|
tree
2016-06-07
Mark
A
braham
Updates to documentation
commit
|
commitdiff
|
tree
2016-06-02
Mark Abraham
Fi
x
co
m
pa
t
ibility wi
t
h ol
d
er
CMake
commit
|
commitdiff
|
tree
2016-06-02
Mark Abr
a
h
am
Make more CM
a
ke variables advanc
e
d
commit
|
commitdiff
|
tree
2016-06-02
Mark Abraha
m
Ignore st
d
e
r
r
whe
n
de
t
e
cting SIMD a
n
d build
info
commit
|
commitdiff
|
tree
next