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Converted fft files to C++.
2014-09-04
Mar
k
Abra
h
am
Created bonded module
commit
|
commitdiff
|
tree
2014-09-03
Ma
r
k Abr
a
ham
Fix mis-use of fabs i
n
LAPACK
commit
|
commitdiff
|
tree
2014-09-03
Mark Abraha
m
Mo
r
e
hacking to get the template to det
e
c
t
and build
commit
|
commitdiff
|
tree
2014-09-01
Mark Ab
r
a
h
am
Fix and document issues
w
ith templat
e
.
cpp
commit
|
commitdiff
|
tree
2014-09-01
Mark Abraham
Merge
"Merg
e
branch
release-4-6 into release-5-0"
into
.
.
.
commit
|
commitdiff
|
tree
2014-09-01
Mar
k
Abraham
F
ixes and updates
t
o Blu
e
Gene/Q s
u
pport
commit
|
commitdiff
|
tree
2014-09-01
M
ark
Abraham
Merge branc
h
r
elease-4-6 in
t
o
re
l
ease-5-0
commit
|
commitdiff
|
tree
2014-09-01
Mark A
b
raham
Me
r
g
e
"
M
erge branch release-4-6 into releas
e
-5-0" in
t
o
.
.
.
commit
|
commitdiff
|
tree
2014-08-29
M
ark Abraham
V
ersion bump aft
e
r 4
.
6
.
7
commit
|
commitdiff
|
tree
2014-08-29
Mark Abraham
Merg
e
bra
n
ch release-4-
6
in
t
o release-5
-
0
commit
|
commitdiff
|
tree
2014-08-23
Mark Abraham
G
enera
l
ize
m
arkdown con
f
i
g
uration mac
h
inery
commit
|
commitdiff
|
tree
2014-08-23
Mark Abraham
Unify documentation f
o
r webpage build
commit
|
commitdiff
|
tree
2014-08-22
Mark
A
braha
m
Fi
x
zlib usag
e
with TNG
commit
|
commitdiff
|
tree
2014-08-21
Mark Abraham
Fix
m
is-us
e
of fabs in LA
P
ACK
commit
|
commitdiff
|
tree
2014-08-17
Mar
k
Abra
h
am
Remove mdrun -sep
p
ot
commit
|
commitdiff
|
tree
2014-08-16
Mark Abraham
Fix gmx tune_
p
me wit
h
LJ-
P
ME
commit
|
commitdiff
|
tree
2014-08-16
M
a
rk Abraham
F
i
x wallcycle
counting with md-vv, sd and sd2
commit
|
commitdiff
|
tree
2014-08-11
M
a
r
k
Abraham
Add de
p
ressing quote
commit
|
commitdiff
|
tree
2014-07-29
M
a
rk Abraham
Converted md_support
.
c to C++
commit
|
commitdiff
|
tree
2014-07-16
Ma
r
k
A
braham
Qui
e
t gcc-4
.
8 warnings about unused results
commit
|
commitdiff
|
tree
2014-07-09
Mark Abra
h
am
Name the tarb
a
ll how we like i
t
commit
|
commitdiff
|
tree
2014-07-09
Mark Abraham
Quieten repeated cmake runs
commit
|
commitdiff
|
tree
2014-07-08
Mark Abrah
a
m
Remove bOK from MD lo
o
p
commit
|
commitdiff
|
tree
2014-07-07
Mark Abraham
Fix tarball an
d
ins
t
all, particula
r
ly
f
or
I
NSTALL
commit
|
commitdiff
|
tree
2014-07-07
M
a
rk
A
braham
Versi
o
n bump a
f
ter 4
.
6
.
6 releas
e
commit
|
commitdiff
|
tree
2014-07-01
Mark Abraham
Fix G
M
oc
k
t
o
work on
M
SVC
commit
|
commitdiff
|
tree
2014-06-29
Mark
A
bra
h
am
V
ersio
n
bump for 5
.
0
commit
|
commitdiff
|
tree
2014-06-29
Mark Abrah
a
m
Add forgott
e
n licenses to COPYING
commit
|
commitdiff
|
tree
2014-06-29
Mark Abraham
R
e
f
e
r to "mixe
d
"
precis
i
o
n
i
n user-facing documen
t
at
i
on
commit
|
commitdiff
|
tree
2014-06-29
Mark Abra
h
a
m
Convert install
g
u
ide to ma
r
kdown
commit
|
commitdiff
|
tree
2014-06-29
Mark Abraham
Merge
"Me
r
ge rel
e
ase-4-6 into re
l
ease-5-0" int
o
release-5
-
0
commit
|
commitdiff
|
tree
2014-06-28
Mark Abrah
a
m
M
erge b
r
anch 'release-4
-
6' into
r
eleas
e
-5-0
commit
|
commitdiff
|
tree
2014-06-28
Mark Abraham
Use parallel ter
m
inology mo
r
e consistently
commit
|
commitdiff
|
tree
2014-06-26
Mar
k
A
b
raham
M
erge "Mer
g
e
r
e
l
ease-4-6
in
t
o r
e
leas
e
-5-0
"
i
nto release-5-0
commit
|
commitdiff
|
tree
2014-06-24
Mark A
b
r
a
ham
Manual fixes
commit
|
commitdiff
|
tree
2014-06-24
Mar
k
Abraham
Convert
e
d
r
unn
e
r
.
c
t
o C++
commit
|
commitdiff
|
tree
2014-06-18
Mark Abra
h
am
M
a
de mdrun
warn when generic kernels
a
re us
e
d
commit
|
commitdiff
|
tree
2014-06-06
Mark
A
braham
M
e
r
g
e rele
a
se-4-6
i
n
t
o release-5-0
commit
|
commitdiff
|
tree
2014-06-05
Mark Abra
h
am
New quotes
commit
|
commitdiff
|
tree
2014-06-05
Mark Ab
r
a
ham
M
e
rge
"
Merge rele
a
se-5-0
i
n
t
o ma
s
ter"
commit
|
commitdiff
|
tree
2014-06-03
Mark Abraham
Use RNG
c
orrect
l
y
f
o
r
v-rescale thermostat
commit
|
commitdiff
|
tree
2014-06-03
Mark Abraham
Convert repl_ex
.
c to C++
commit
|
commitdiff
|
tree
2014-06-02
Mark Abraham
Conver
t
e
d
m
d
.
c
t
o
C++
commit
|
commitdiff
|
tree
2014-05-30
Mark Ab
r
aha
m
Final
i
ze
cha
n
ge from GMX_CPU_AC
C
ELE
R
ATION to GMX_SIMD
commit
|
commitdiff
|
tree
2014-05-24
Mark
A
braham
M
o
ve tools code to where it is u
s
ed
commit
|
commitdiff
|
tree
2014-05-22
Mark A
b
raham
Add
f
atal errors fo
r
VV and twi
n
-
r
a
n
ge MTS
commit
|
commitdiff
|
tree
2014-05-22
Mark
Abraham
C
larified doc
s
for use of mdrun
-
n
stlist
commit
|
commitdiff
|
tree
2014-05-22
Mark
A
braham
Refactor string handli
n
g for GP
U
usage repor
t
commit
|
commitdiff
|
tree
2014-05-20
Mark Abraham
Fi
x
copyrigh
t
years
for
n
ew code
commit
|
commitdiff
|
tree
2014-05-20
Mark
A
braham
Add note
about correct
c
alli
n
g of wallcycle cou
n
ter
commit
|
commitdiff
|
tree
2014-05-19
Mark Ab
r
aham
Convert gmx_detect_
h
ardware
.
c to C++
commit
|
commitdiff
|
tree
2014-05-18
M
a
r
k Abra
h
am
Fix indenting
o
f
.
tpr para
m
e
ter
d
ump in mdrun log file
commit
|
commitdiff
|
tree
2014-05-13
Mark Abraham
Prohibit AVX_256 with bug
g
y
g
cc 4
.
6
.
1
commit
|
commitdiff
|
tree
2014-04-29
Mark
Abraham
Merge b
r
anch release-4-6 into release-5-0
commit
|
commitdiff
|
tree
2014-04-17
Mark
Abraham
Mer
g
e "Merge releas
e
-5-0 into master"
commit
|
commitdiff
|
tree
2014-04-16
M
a
rk Abraha
m
Fi
x
a
n
d si
m
p
l
ify ver
s
ion
m
atchin
g
f
o
r runnin
g
te
s
ts
commit
|
commitdiff
|
tree
2014-04-15
Mark Abraham
Beer + table soccer
=
quote!
commit
|
commitdiff
|
tree
2014-04-10
M
a
r
k Abraham
Merge branch 'release-4-6
'
into release
-
5-0
commit
|
commitdiff
|
tree
2014-04-10
Ma
r
k Abra
h
am
Further fi
x
to
gmx tu
n
e
-
pm
e
commit
|
commitdiff
|
tree
2014-04-07
Mark
A
b
r
a
ham
Fix invalid
dere
f
er
e
nc
e
in g_tune_pme
commit
|
commitdiff
|
tree
2014-04-07
Mar
k
A
braham
Version bump for 5
.
0-rc1
commit
|
commitdiff
|
tree
2014-04-03
Mark Ab
r
aham
Move
string-pars
i
n
g
code t
o
w
here it
can be reused
commit
|
commitdiff
|
tree
2014-04-02
Mark Abraham
Fixes
f
or
g_
t
une_
p
me fo
r
5
.
0
commit
|
commitdiff
|
tree
2014-04-02
Mark Abraham
Fix bug a
c
c
umul
a
ting
nrank_pp_intranode on PME ranks
commit
|
commitdiff
|
tree
2014-04-02
M
a
rk Abraham
Re-use gmx_gre
a
test_common_d
i
visor
(
)
commit
|
commitdiff
|
tree
2014-03-31
Mar
k
Abraham
Remove quote
commit
|
commitdiff
|
tree
2014-03-26
M
a
rk
A
br
a
ham
Fix use of inline in IMD
commit
|
commitdiff
|
tree
2014-03-23
Mark Ab
r
aham
Keep CMake qu
i
et
a
bo
u
t
non-detec
t
ion of optional stuff
commit
|
commitdiff
|
tree
2014-03-23
Ma
r
k A
b
ra
h
am
Merge b
r
anch r
e
lease-4-6
commit
|
commitdiff
|
tree
2014-03-23
Mark Abraham
F
ix
p
rint_date
_
a
n
d
_
ti
m
e
commit
|
commitdiff
|
tree
2014-03-18
M
a
rk Abra
h
am
Re
v
er
t
"
Added new a
m
ber99sb-ildn-bsc
0
force field
.
"
commit
|
commitdiff
|
tree
2014-03-18
M
a
rk Abraham
Removed more stuff
related to gmx
.
f
f
and gmx2
.
ff
commit
|
commitdiff
|
tree
2014-03-17
Mark Abraham
House-keeping f
o
r
M
TT
K
commit
|
commitdiff
|
tree
2014-03-17
Mark Ab
r
aham
Merg
e
"Merge
branch
r
ele
a
s
e
-4-6"
commit
|
commitdiff
|
tree
2014-03-17
Mark Abraham
Merge branch re
l
e
ase-4-6
commit
|
commitdiff
|
tree
2014-03-17
Mark Abrah
a
m
Fix per
t
ur
b
ation to Ve
r
let scheme
w
hen not perturbi
n
g
commit
|
commitdiff
|
tree
2014-03-11
Mark
Abraha
m
Fix MK
L
l
i
n
k
i
ng
commit
|
commitdiff
|
tree
2014-03-11
Mark Ab
r
aham
Avoid
ar
r
a
y-boun
d
s
w
arnings
w
ith gcc 4
.
8
.
2
commit
|
commitdiff
|
tree
2014-03-10
Mark Abraham
Fi
x
dependency on swapcoords enums
commit
|
commitdiff
|
tree
2014-03-06
M
ark Abraham
Fix fo
r
matting in install guide
commit
|
commitdiff
|
tree
2014-03-06
Mark Abraham
Fi
x
C
M
ake syntax error
commit
|
commitdiff
|
tree
2014-03-05
Mark
A
braham
Merg
e
"Merge
r
e
le
a
se-4-6 int
o
master"
commit
|
commitdiff
|
tree
2014-03-04
Mark Abr
a
ham
Ad
d
e
n
um
a
nd
d
ocs for usi
n
g tpx_ve
r
sion
commit
|
commitdiff
|
tree
2014-03-03
Mar
k
Abraham
F
ix calling SIMD gr
o
u
p k
e
rnels
commit
|
commitdiff
|
tree
2014-03-01
Mark Abrah
a
m
Add fata
l
error for
A
ndersen
+
const
r
aints+DD
commit
|
commitdiff
|
tree
2014-02-26
Mark Abraham
Add Thre
a
d
Sanitizer build ty
p
e
commit
|
commitdiff
|
tree
2014-02-25
Mark Abra
h
am
Keep compilers
h
a
ppy on BG/Q
commit
|
commitdiff
|
tree
2014-02-24
Mark Abr
a
ham
Clean
u
p
o
ption
s
for domain
d
ecompositio
n
commit
|
commitdiff
|
tree
2014-02-24
Mark Abraham
Permit warning
-
free use of
A
ndersen the
r
mostat
commit
|
commitdiff
|
tree
2014-02-24
Ma
r
k Abraham
Su
p
p
ress icc
warn
i
ng for Boost 1
.
55 use of #
p
rag
m
a
.
.
.
commit
|
commitdiff
|
tree
2014-02-21
M
a
rk
A
br
a
ham
Reinstat
e
shell
c
ode with DD
commit
|
commitdiff
|
tree
2014-02-20
Mark Abraham
Remove par
t
icl
e
d
ecomposition
commit
|
commitdiff
|
tree
2014-02-20
Mark Abraham
a
v
o
id mdrun c
r
ash when rdtscp is not s
u
pported
commit
|
commitdiff
|
tree
2014-02-20
Mark
Abra
h
am
Add integration tests for replica exchange
commit
|
commitdiff
|
tree
2014-02-19
Mark Abr
a
ham
Make some
v
ariable names less crypti
c
commit
|
commitdiff
|
tree
2014-02-18
Mark
Abraha
m
Fix outstand
i
ng refe
r
e
nces
t
o
"
CP
U
a
c
c
eleration"
commit
|
commitdiff
|
tree
2014-02-18
Mark
A
br
a
ham
F
i
x harmless bug wit
h
c
o
mbinat
i
on o
f
group and twin
.
.
.
commit
|
commitdiff
|
tree
2014-02-18
Mar
k
Abraham
Exten
d
TestFileManager
commit
|
commitdiff
|
tree
2014-02-16
Mark Abrah
a
m
Fix test refe
r
e
n
c
e
d
a
t
a accidentally broken
commit
|
commitdiff
|
tree
2014-02-16
Mark Abrah
a
m
Remove support
for
.
g87 and
.
x
y
z
I/O formats
commit
|
commitdiff
|
tree
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