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Test invsixthroot function as intended
2017-05-26
M
a
rk Abraham
Te
s
t invsixthroot funct
i
o
n
as intended
commit
|
commitdiff
|
tree
2017-05-15
Mark Abraham
Updated
use of
g
cc
-
5 s
p
eci
f
iers
commit
|
commitdiff
|
tree
2017-05-09
Mark Abraham
Fix fo
r
mattin
g
of MKL cmake
d
ocs
commit
|
commitdiff
|
tree
2017-04-17
Mar
k
Abraham
Propose a post-
s
ubmit matrix
commit
|
commitdiff
|
tree
2017-03-29
Mark Abraham
Fix paramete
r
des
c
ription for
dihedral_r
e
straints
commit
|
commitdiff
|
tree
2017-03-22
Mark Abraham
Add sect
i
on
t
o user guide for
m
a
n
aging si
m
ula
t
ions
commit
|
commitdiff
|
tree
2017-03-19
M
ark Abraham
Fi
x
stri
n
g hand
l
ing for gcc 7
commit
|
commitdiff
|
tree
2017-03-14
Mar
k
Abraham
Bumped versi
o
n t
o
prep
a
re
fo
r
next patch re
l
ease
commit
|
commitdiff
|
tree
2017-03-13
M
a
r
k
Abra
h
a
m
Vers
i
on 2016
.
3
commit
|
commitdiff
|
tree
2017-03-07
Mark Abraha
m
Fix minor i
s
s
u
es in gmx traj -av -a
f
commit
|
commitdiff
|
tree
2017-03-04
Mark A
b
ra
h
a
m
Fixes for xl compilers 13
.
1
.
5 on Power8
commit
|
commitdiff
|
tree
2017-02-15
M
ark
A
brah
a
m
Me
r
ge br
a
nc
h
release-5-1 into release-2016
commit
|
commitdiff
|
tree
2017-02-14
Mar
k
Abraham
Fix handling of previous virials
commit
|
commitdiff
|
tree
2017-02-10
Mark
A
braham
Correc
t
ed ou
t
put of gmx do_d
s
sp -sc
commit
|
commitdiff
|
tree
2017-02-08
Mark Abrah
a
m
Remove docs for u
n
imp
l
emen
t
ed trjco
n
v -clusterc
e
nter
commit
|
commitdiff
|
tree
2017-02-07
Mark Abrah
a
m
Bumped version
t
o prepare for n
e
xt p
a
t
c
h
re
l
ease
commit
|
commitdiff
|
tree
2017-02-07
Mark
Abraham
I
n
t
roduced system prep
a
rat
i
on s
e
ction to user guide
commit
|
commitdiff
|
tree
2017-02-07
Mark A
b
ra
h
am
Version 2016
.
2
commit
|
commitdiff
|
tree
2017-02-05
Mark A
b
raham
Merge b
r
anc
h
re
l
ease-5-1 into
releas
e
-2016
commit
|
commitdiff
|
tree
2017-02-02
Mark Abraham
Cla
r
i
f
y use of t
a
u-p and pcoupltype
commit
|
commitdiff
|
tree
2017-01-31
Mark Abrah
a
m
Me
r
ge b
r
anch release-
5
-1 into rel
e
ase-2016
commit
|
commitdiff
|
tree
2017-01-30
Mar
k
Abraham
F
ix mult
i
-do
m
ain r
e
runs
commit
|
commitdiff
|
tree
2017-01-30
Mark Ab
r
aham
Don't print inva
l
id p
e
rf
o
rmance
dat
a
commit
|
commitdiff
|
tree
2017-01-22
M
a
r
k
Abr
a
ham
Fixed g
m
x rmsf -
q
-oq
.
commit
|
commitdiff
|
tree
2017-01-04
Mark Abraham
S
top tr
y
in
g
to use objdump --reloc o
n
M
ac
commit
|
commitdiff
|
tree
2017-01-03
M
ark
Abraham
Merge branch
r
elease-5-1 in
t
o rele
a
s
e-2016
commit
|
commitdiff
|
tree
2016-12-20
Mark Abr
a
ham
Corrected
documen
t
at
i
on about eigenvalue handling
commit
|
commitdiff
|
tree
2016-12-20
Mar
k
Abraham
Impr
o
ve build system
f
o
r plugin
s
upport
commit
|
commitdiff
|
tree
2016-12-15
Mark Abraham
H
a
ndle warnin
p
correctly
in xpm2p
s
and membed
commit
|
commitdiff
|
tree
2016-12-14
M
ark Abraham
Fi
x
misl
e
adi
n
g para
l
lelization
d
o
cs for
g
mx wham
commit
|
commitdiff
|
tree
2016-12-09
Mark
A
braham
Fix
l
ogic of
T
RR readin
g
commit
|
commitdiff
|
tree
2016-12-07
Mark Abraham
Fix
m
e
mor
y
handling in gmx dump of TNG files
commit
|
commitdiff
|
tree
2016-12-05
Mark Abraham
Re
m
ove undue narrowing of intege
r
in TN
G
reading
commit
|
commitdiff
|
tree
2016-12-01
Mark Abraham
Fi
x
minor trjconv
bu
g
commit
|
commitdiff
|
tree
2016-10-28
M
a
r
k
A
b
raham
Bumped version to prepare for next
p
atch
r
e
l
ease
commit
|
commitdiff
|
tree
2016-10-28
M
a
r
k
Abra
h
am
V
e
rsion 2016
.
1
commit
|
commitdiff
|
tree
2016-10-21
Mark A
b
r
aham
Upd
a
te install guide
commit
|
commitdiff
|
tree
2016-10-18
Mark Abraham
Fi
x
S
I
M
D s
u
gge
s
tion for
V
MX
commit
|
commitdiff
|
tree
2016-10-11
M
a
rk A
b
raham
Update fo
r
F
FT
W
3
.
3
.
5
commit
|
commitdiff
|
tree
2016-10-07
Mark Abraham
Add
s
cript for Jenkins regressiontest update
j
ob
commit
|
commitdiff
|
tree
2016-10-03
Mark Abr
a
ham
M
e
rge
b
r
a
n
ch
release-5
-
1
i
nt
o
re
l
eas
e
-2016
commit
|
commitdiff
|
tree
2016-10-03
Mar
k
A
b
r
aha
m
R
e
p
l
ace use of depre
c
ated readdir_r
commit
|
commitdiff
|
tree
2016-09-08
Mark Ab
r
aham
Merge branch
re
l
ease-
5
-1 into release-2016
commit
|
commitdiff
|
tree
2016-09-08
Mark Abraham
B
u
mped patch
number to prepare for futu
r
e 5
.
1
.
5 release
commit
|
commitdiff
|
tree
2016-09-07
Mar
k
Abraha
m
Version
5
.
1
.
4
commit
|
commitdiff
|
tree
2016-09-07
Mark Abra
h
a
m
Removed
H
IS1
f
r
o
m
opls
a
a a
n
d ch
a
rmm definit
i
ons
commit
|
commitdiff
|
tree
2016-09-07
Mark Abraham
Fix LYN charges in
amber0
3
commit
|
commitdiff
|
tree
2016-09-07
Mar
k
Abraham
Fix amber03 HIP charges
commit
|
commitdiff
|
tree
2016-09-06
Mark Abraham
Work
a
roun
d
g
l
ibc 2
.
23 with
C
UDA
commit
|
commitdiff
|
tree
2016-08-27
M
ark Abrah
a
m
Stop
u
sing gmx_fatal in
grompp
commit
|
commitdiff
|
tree
2016-08-15
Mark Abraham
Fixes
f
or BG/Q plat
f
o
rm
f
iles
and
i
nstall
guide
commit
|
commitdiff
|
tree
2016-08-12
Mark Ab
r
aham
Bump numb
e
r
to prepare
f
o
r
fir
s
t pat
c
h release
commit
|
commitdiff
|
tree
2016-08-04
Mark
Abraham
Version 201
6
commit
|
commitdiff
|
tree
2016-07-29
Mar
k
Abraham
Improve h
a
nd
l
i
ng of g
m
o
c
k and g
c
c6
commit
|
commitdiff
|
tree
2016-07-29
Mark Abraham
Merge
branch release-5-1 into rele
a
se-20
1
6
commit
|
commitdiff
|
tree
2016-07-28
Mark Abrah
a
m
Add toolchain fl
a
gs for SSE
2
comp
i
la
t
i
o
n
commit
|
commitdiff
|
tree
2016-07-21
M
a
rk Abraham
B
umped patch number to
prepare for fut
u
re 5
.
1
.
4 rel
e
ase
commit
|
commitdiff
|
tree
2016-07-14
Ma
r
k
Abr
a
ham
Fix issues with u
s
ing int for numb
e
r o
f
st
e
ps
commit
|
commitdiff
|
tree
2016-07-13
Mark Abr
a
ham
Version 5
.
1
.
3
commit
|
commitdiff
|
tree
2016-07-12
Mark Abraham
Fix trr
m
a
g
ic number reading
commit
|
commitdiff
|
tree
2016-07-11
Mark Abrah
a
m
F
i
x gmx m
d
run -
m
embed -ntmpi -1
commit
|
commitdiff
|
tree
2016-07-11
Mark Abraham
F
i
x
regressi
o
nte
s
t
downl
o
ad md5s
u
m
commit
|
commitdiff
|
tree
2016-07-09
Mark Abraham
F
irst 2016 release candidate
commit
|
commitdiff
|
tree
2016-07-08
Mark Abraham
Merge branch re
l
ea
s
e-5-1 in
t
o release-2016
commit
|
commitdiff
|
tree
2016-07-08
Mark
A
braham
Simplify S
I
M
D
compiler
f
l
ag constructio
n
commit
|
commitdiff
|
tree
2016-07-07
M
a
rk Abraham
M
o
v
e
c
onsistency check
fo
r
numb
e
r of t
h
r
eads
commit
|
commitdiff
|
tree
2016-07-07
Mark Abr
a
ham
F
ix buil
d
if
l
ib
c
uda
is f
o
un
d
but nvcc is not
commit
|
commitdiff
|
tree
2016-07-04
Mark
Abr
a
ham
Fixes for P
o
w
e
r7
big
-
endian
commit
|
commitdiff
|
tree
2016-07-01
Mark Abr
a
ham
Fix
u
s
e o
f
_POS
I
X
_
T
HREAD*
commit
|
commitdiff
|
tree
2016-06-30
Mark
A
braham
Merge branch release-5-1 int
o
re
l
ease-2016
commit
|
commitdiff
|
tree
2016-06-29
M
a
r
k Abraham
Ref
a
ctor sy
s
conf c
h
ec
k
ing
commit
|
commitdiff
|
tree
2016-06-29
Mark Abraham
Work ar
o
und glibc 2
.
23
w
ith CUDA
commit
|
commitdiff
|
tree
2016-06-28
M
ark
Abraha
m
U
p
date
to
include a gcc 6
.
1 c
o
nfi
g
uration
commit
|
commitdiff
|
tree
2016-06-28
Mark Abraham
Fix SIMD configuration managem
e
nt
commit
|
commitdiff
|
tree
2016-06-27
Mark Abraham
Re
m
oved unneces
s
ary
inter-simul
a
tion si
g
nal
l
i
n
g
commit
|
commitdiff
|
tree
2016-06-27
Mark Abra
h
am
Merge br
a
nch release-5-1 into releas
e
-2016
commit
|
commitdiff
|
tree
2016-06-23
Mark A
b
raham
Allow use
o
f exte
r
n
al lmfit package
commit
|
commitdiff
|
tree
2016-06-23
Mark Abraham
Preve
n
t use of mdrun -ma
x
h -mul
t
i
commit
|
commitdiff
|
tree
2016-06-22
Mark Abraham
Fi
x
c
onfiguration-time cpuinfo
c
ode
commit
|
commitdiff
|
tree
2016-06-22
M
a
rk A
b
raham
Merge branch release-5-1
into release-2016
commit
|
commitdiff
|
tree
2016-06-22
Mark Abraham
A
d
just and document C
+
+11 compiler tests
commit
|
commitdiff
|
tree
2016-06-20
Mark Abraham
U
p
d
a
t
e pre-submit
m
a
tr
i
x co
n
tents
commit
|
commitdiff
|
tree
2016-06-19
M
ar
k
Abraham
Improve docs f
o
r linking
s
tdlibc++
n
eeded by icc
commit
|
commitdiff
|
tree
2016-06-17
Mark Abra
h
am
Merge branch r
e
lease-
5
-1 in
t
o release-2016
commit
|
commitdiff
|
tree
2016-06-17
Mark Abraham
F
ix multi
-
sim + DD + simple distance restraints
commit
|
commitdiff
|
tree
2016-06-10
Mark Abraham
Find pyt
h
on for docs build quietly
commit
|
commitdiff
|
tree
2016-06-08
Mark Abraham
M
erge
bran
c
h release-5-1 i
n
to re
l
ease-2016
commit
|
commitdiff
|
tree
2016-06-07
M
a
r
k
Ab
r
aham
Re-add support
for linkin
g
a
g
ainst ex
t
ernal TinyXML-2
commit
|
commitdiff
|
tree
2016-06-07
M
a
rk
A
braham
Up
d
ates
t
o
d
ocum
e
ntation
commit
|
commitdiff
|
tree
2016-06-02
Mark Abraha
m
Fix compati
b
ili
t
y with older CMake
commit
|
commitdiff
|
tree
2016-06-02
Mark Abraham
Make more CMa
k
e varia
b
les adv
a
n
ced
commit
|
commitdiff
|
tree
2016-06-02
Mark
Abraham
Ignore std
e
r
r when detecting SIMD and build info
commit
|
commitdiff
|
tree
2016-05-31
Mark Abraham
Fix
r
eference
to vmdio
.
c to
b
e vmdio
.
cpp
commit
|
commitdiff
|
tree
2016-05-31
Mark Abraham
Secon
d
2016 beta release
commit
|
commitdiff
|
tree
2016-05-29
M
ark
A
braham
S
i
mplif
i
e
d
and
u
p
dated Op
e
nCL
c
ompilation
commit
|
commitdiff
|
tree
2016-05-27
Mar
k
A
bra
h
am
Fix reading of bonded tables
commit
|
commitdiff
|
tree
2016-05-26
Mark Abraha
m
New quote
commit
|
commitdiff
|
tree
2016-05-12
Ma
r
k A
b
raham
Merge bra
n
ch release-5-1
i
nto release-2
0
16
commit
|
commitdiff
|
tree
2016-05-12
Ma
r
k
Abraham
GROM
A
CS 2016 beta1 rel
e
ase
commit
|
commitdiff
|
tree
2016-05-10
Mark Abraham
B
u
mp clang s
t
atic analyzer t
o
version 3
.
8
commit
|
commitdiff
|
tree
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