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Fixed #include of header for atomics on K-computer
2013-06-25
Ma
r
k Abra
h
am
F
ixe
d
#
i
nclude
of header
for a
t
omic
s
on K-
c
omputer
commit
|
commitdiff
|
tree
2013-06-13
Mark
Abraham
R
e
m
ove unused va
r
i
a
bles
commit
|
commitdiff
|
tree
2013-05-30
Mark
A
bra
h
a
m
New patch relea
s
e 4
.
6
.
2
commit
|
commitdiff
|
tree
2013-05-30
Mark Abraham
Work around for c
o
rrect
t
reatm
e
nt of all-vs-all
commit
|
commitdiff
|
tree
2013-05-25
M
a
rk
Abr
a
ham
Mak
e
FFT detection quieter when not
h
ing i
s
ch
a
nging
commit
|
commitdiff
|
tree
2013-05-22
Mark Abr
a
ham
Clarify g_gyr
a
t
e
-h
commit
|
commitdiff
|
tree
2013-05-22
Mark Abr
a
ham
Fix g_
c
hi -
o
mega
commit
|
commitdiff
|
tree
2013-05-21
Ma
r
k Abraham
Updated
grompp cut-o
f
f
an
d
PME-Switch check
s
commit
|
commitdiff
|
tree
2013-05-21
Mark Ab
r
aham
H
ack comp
i
ler flags to silence warnings o
n
gcc
4
.
8
commit
|
commitdiff
|
tree
2013-05-17
Ma
r
k Abraham
Int
r
oduce fatal er
r
or
f
o
r GB with FE
commit
|
commitdiff
|
tree
2013-05-10
Mark Abr
a
ham
Mer
g
e "Fixes "Func
t
ion type U-B not implemented i
n
.
.
.
commit
|
commitdiff
|
tree
2013-05-10
Ma
r
k
Ab
r
aham
Merge
"
i
mprove bui
l
d w
i
th OpenMM, s
t
ill n
o
t 100% fi
x
ed
.
.
.
commit
|
commitdiff
|
tree
2013-05-10
M
ar
k
Ab
r
aha
m
Merge "fixing rerun with f
r
ee ene
r
gy
+
.
x
t
c
or
.
gro
.
.
.
commit
|
commitdiff
|
tree
2013-05-07
Ma
r
k Abraham
Fix ext
a
nt references t
o
form
e
r GPL licensing
commit
|
commitdiff
|
tree
2013-04-29
Mark Abraham
Merge "Up
d
ate
l
inkin
g
to
MKL a
n
d
document same" into
.
.
.
commit
|
commitdiff
|
tree
2013-04-29
Mark Abrah
a
m
M
e
rge "ge
n
eral S
I
MD acceleration for angles+
d
ihedrals
.
.
.
commit
|
commitdiff
|
tree
2013-04-29
Mark Abra
h
am
Merge "PME load
b
alancin
g
now che
c
ks
f
or PME gri
d
restrictio
.
.
.
commit
|
commitdiff
|
tree
2013-04-29
Ma
r
k Abraham
Merge "Fixing a problem with
d
h/dl 1-4
i
n
teraction
s
.
.
.
commit
|
commitdiff
|
tree
2013-04-26
M
a
r
k Abraha
m
Merge
"
C
UDA P
M
E
ke
r
nels with
a
nalytical Ewald correction
.
.
.
commit
|
commitdiff
|
tree
2013-04-26
Mark Abraham
M
e
rge
"
i
mpr
o
ved lo
a
d b
a
lanc
i
ng with
Verlet cut-off
.
.
.
commit
|
commitdiff
|
tree
2013-04-26
M
ark Abra
h
a
m
Update li
n
king to
M
KL and docume
n
t s
a
me
commit
|
commitdiff
|
tree
2013-04-25
Mark Abraham
Mer
g
e "
M
e
r
g
e bra
n
c
h
'release-4-
5
-patch
e
s'" into release-4
-
6
commit
|
commitdiff
|
tree
2013-04-22
Mar
k
Ab
r
aham
Merge "Use git snapshots
o
f the te
s
ts
i
f
are
o
n git
.
.
.
commit
|
commitdiff
|
tree
2013-04-19
M
ark
Abr
a
ham
v
-
r
e
scale work
s
with
ta
u
-
t
>= 0
commit
|
commitdiff
|
tree
2013-04-12
Mark Abraham
Merge "removed x86 specifics f
r
om nb
n
xn SIMD kerne
l
s
.
.
.
commit
|
commitdiff
|
tree
2013-04-12
Mark Abraham
Merg
e
"corr
e
c
te
d
log file
w
a
ll
t
i
m
e breakdown
"
into
.
.
.
commit
|
commitdiff
|
tree
2013-04-12
Mark Abraham
Merge "made P
M
E work with a mix of 1 and more
t
hreads
.
.
.
commit
|
commitdiff
|
tree
2013-03-12
M
a
rk A
b
raham
Me
r
ge "fix
broken thin
g
s i
n
mkht
m
l" into relea
s
e-4-6
commit
|
commitdiff
|
tree
2013-03-11
Mark Abra
h
am
Ad
d
ed install gui
d
e section for BLAS/LAPACK
commit
|
commitdiff
|
tree
2013-03-11
M
a
r
k
Abraham
M
e
rge
"
Fixes linkage with FFT
W
+ MK
L
for BLAS
/
LA
P
ACK
.
.
.
commit
|
commitdiff
|
tree
2013-03-05
Mark Ab
r
aha
m
New patch
release 4
.
6
.
1
commit
|
commitdiff
|
tree
2013-03-05
Ma
r
k Abraham
F
ix auto
m
ate
d
reg
r
ession testing GMXLI
B
value
commit
|
commitdiff
|
tree
2013-03-05
Ma
r
k Abraham
Fix regressio
n
t
e
sts automated download
commit
|
commitdiff
|
tree
2013-03-05
Mark Abraham
Update shell
c
om
p
let
i
o
n
s
commit
|
commitdiff
|
tree
2013-03-05
Mark Abr
a
h
am
Update outda
t
ed admin things
commit
|
commitdiff
|
tree
2013-03-05
Mark Abraham
Update
d
install gui
d
e
commit
|
commitdiff
|
tree
2013-03-05
Mark Abraham
Warn if X11 was n
o
t
found and
the user wanted it
commit
|
commitdiff
|
tree
2013-03-05
Mark
Abraham
f
ix
broken thing
s
in mkhtml
commit
|
commitdiff
|
tree
2013-02-26
Mark Abra
h
am
Uncrustified code
changes since 4
.
6
commit
|
commitdiff
|
tree
2013-02-20
Mark Abraham
Merge r
e
lease-4-5-
p
atches
into
r
ele
a
se-4-6
commit
|
commitdiff
|
tree
2013-02-18
Mark Abraham
Fix CMake namespace
p
o
llution
commit
|
commitdiff
|
tree
2013-02-15
M
a
r
k Abraham
U
s
e expli
c
it
kernel poin
t
er ty
p
e
c
asts
commit
|
commitdiff
|
tree
2013-02-15
M
a
rk Abraham
Merge "Minor fi
x
es
to Verlet kernels"
i
nt
o
releas
e
-4-6
commit
|
commitdiff
|
tree
2013-02-15
Mark Abraham
Bu
m
p shared obje
c
t versio
n
to
7
commit
|
commitdiff
|
tree
2013-02-15
M
a
rk Ab
r
aham
Merge "improved PM
E
load ba
l
ancing report
i
ng" into
.
.
.
commit
|
commitdiff
|
tree
2013-02-15
Mark
A
braham
Merg
e
"Re
-
generated
group kernels" i
n
to rel
e
ase-4-6
commit
|
commitdiff
|
tree
2013-02-15
Mark
Abraham
Merge "Unw
i
nds flag dep
e
ndencies in
g_order
.
" into
.
.
.
commit
|
commitdiff
|
tree
2013-02-15
M
ark Abraham
Merge
"use
leg
a
cy CUDA non-bo
n
ded kernels
o
n
l
y on Fe
r
mi
.
.
.
commit
|
commitdiff
|
tree
2013-02-15
Mark Abraham
Merge
"
More descriptive Verlet kernel macro par
a
meter
.
.
.
commit
|
commitdiff
|
tree
2013-02-15
M
ark A
b
raham
M
i
nor f
i
xes to Verlet kernels
commit
|
commitdiff
|
tree
2013-02-15
Mark Abrah
a
m
Merge "F
i
x and
add Verl
e
t kernel erro
r
messag
e
s
"
into
.
.
.
commit
|
commitdiff
|
tree
2013-02-13
M
a
r
k
A
b
ra
h
am
Fix cod
e
b
u
g
w
i
th t
h
read-
M
PI on Power
P
C
with xlc
commit
|
commitdiff
|
tree
2013-02-13
Mar
k
Abr
a
ham
More d
e
scr
i
pti
v
e Verle
t
k
ernel macr
o
parameter names
commit
|
commitdiff
|
tree
2013-02-13
Mark
A
brah
a
m
Fix
an
d
ad
d
V
e
rlet kern
e
l error mess
a
ge
s
commit
|
commitdiff
|
tree
2013-02-13
M
ark
A
bra
h
a
m
Re-generated group kerne
l
s
commit
|
commitdiff
|
tree
2013-02-12
Mark Abraham
Merge "PME-only counte
r
s
a
re now reset
w
ith
-
m
axh
.
.
.
commit
|
commitdiff
|
tree
2013-02-12
Mark Ab
r
aha
m
M
e
rge "fixed b
u
g with
sd
inte
g
rator and Op
e
nMP threading
.
.
.
commit
|
commitdiff
|
tree
2013-02-12
Mark
A
br
a
h
a
m
Merge "Fix CUDA_HOST_CO
M
PILER flag
n
ame" into
r
elease-4
-
6
commit
|
commitdiff
|
tree
2013-02-09
Mark Abra
h
am
Typ
o
f
ix
commit
|
commitdiff
|
tree
2013-02-08
Mark Abraham
Merge
"
added
back
c
uda
.
h includes to fix mi
s
sing CUDA_VE
R
SIO
.
.
.
commit
|
commitdiff
|
tree
2013-02-08
Mark Ab
r
a
h
am
Mer
g
e
"F
i
xed flop counting for
generic cg
/
ad
r
ess kerne
l
s
.
.
.
commit
|
commitdiff
|
tree
2013-02-08
Mark
Abraham
Merge "cm
a
k
e
: fixed typo in template CMakeLis
t
s
.
txt
.
.
.
commit
|
commitdiff
|
tree
2013-02-05
Mark Abraha
m
Merge "
i
mp
r
oved load bala
n
cing on the GPU"
i
nto rele
a
se-4-6
commit
|
commitdiff
|
tree
2013-02-05
Mark Abr
a
ham
Documented what GMX_CPU_ACCE
L
ERATION really means
commit
|
commitdiff
|
tree
2013-01-22
M
a
rk
A
braha
m
Me
r
ge "Illegal accele
r
at
i
o
n defa
u
l
ted to QPX" into
.
.
.
commit
|
commitdiff
|
tree
2013-01-22
M
a
rk Abraham
Merge
"
R
e-li
c
enc
e
d FindGROMACS
.
cmake (was written b
y
.
.
.
commit
|
commitdiff
|
tree
2013-01-22
Mar
k
A
b
raham
Merge "Fix TOUPPER usage" into r
e
lease-4-6
commit
|
commitdiff
|
tree
2013-01-22
Mark
Abraham
M
erge "Up
d
at
e
d
h
tml manual to 4
.
6" into re
l
ease-
4
-6
commit
|
commitdiff
|
tree
2013-01-22
Mark A
b
raham
Merge "
a
dded missing cleanup
of some nbnxn_cuda da
t
a
.
.
.
commit
|
commitdiff
|
tree
2013-01-18
Mark
A
b
r
aham
Set versi
o
n
i
nfo for 4
.
6
.
x release s
e
r
ies
commit
|
commitdiff
|
tree
2013-01-18
Mark A
b
raham
Ne
w
major release: 4
.
6
commit
|
commitdiff
|
tree
2013-01-18
Ma
r
k Abraham
Fixing copyright
issu
e
s and
c
ode contributors
Added
Mark Abraham
, Christoph Junghans and
commit
|
commitdiff
|
tree
2013-01-17
Mark Abraham
Updating the shell c
o
mplet
i
on files
commit
|
commitdiff
|
tree
2013-01-17
Mark Abraham
Gromacs i
n
stall guide u
p
dates
.
commit
|
commitdiff
|
tree
2013-01-17
M
a
rk
A
br
a
ham
Merge "Remov
e
u
n
necess
a
ry ICC flags af
f
ect
i
n
g
p
e
r
f
ormance
.
.
.
commit
|
commitdiff
|
tree
2013-01-17
M
a
rk Abrah
a
m
Merge "imp
r
o
ved CUDA kernel
perform
a
nce by pre-load
i
ng
.
.
.
commit
|
commitdiff
|
tree
2013-01-17
Mark Abra
h
am
Merge "F
i
x t
r
jconv -sub with
.
trr files" into r
e
le
a
se
.
.
.
commit
|
commitdiff
|
tree
2013-01-17
M
ark Abraham
B
lueGene/Q installatio
n
no
t
es
commit
|
commitdiff
|
tree
2013-01-17
M
a
rk
A
braham
M
erge
b
ranch 'release-
4
-5-pa
t
ch
e
s' i
n
to releas
e
-4-6
commit
|
commitdiff
|
tree
2013-01-17
Mark Abraham
Merge "A
d
ded mdp
option 'ca
l
c-lambda-neig
h
bors'
.
" into
.
.
.
commit
|
commitdiff
|
tree
2013-01-17
Mark Abraham
Fix trjconv -sub with
.
t
r
r files
commit
|
commitdiff
|
tree
2013-01-17
Mark Ab
r
a
h
am
Finally mo
v
e Ope
n
MM
t
o contrib
commit
|
commitdiff
|
tree
2013-01-16
M
ark
Abraham
Quiet stderr output, particularly for
multi-
s
imulations
commit
|
commitdiff
|
tree
2013-01-15
Mark
A
br
a
ham
Added check for valid wall_at
o
mtype in
.
mdp
commit
|
commitdiff
|
tree
2013-01-15
Mark Abraham
Merge "Hid nbn
x
n ker
n
el names
behind a lookup functio
n
.
.
.
commit
|
commitdiff
|
tree
2013-01-15
M
ark Abraham
V
e
l
ocity-verlet int
e
grator
s
and v-rescale a
r
e brok
e
n
commit
|
commitdiff
|
tree
2013-01-14
M
ark Ab
r
aham
Ad
d
ed
fatal erro
r
f
o
r
constrai
n
ts
+ L-BFGS minimizer
commit
|
commitdiff
|
tree
2013-01-14
Ma
r
k Abraham
Hid nbnxn kernel n
a
mes behind a lookup fun
c
tion
commit
|
commitdiff
|
tree
2013-01-13
Ma
r
k
A
bra
h
am
Updated c
o
de checks wit
h
dis
t
ance restraints
commit
|
commitdiff
|
tree
2013-01-13
Mark
Abraha
m
F
i
xing trjconv -sub
commit
|
commitdiff
|
tree
2013-01-13
Mark A
b
raham
Not
i
ng that and why g
m
xdump -s -sys is broke
n
commit
|
commitdiff
|
tree
2013-01-13
Mark Abr
a
ham
Clarified some com
m
ents & warn
i
ngs
ab
o
ut thread pinning
commit
|
commitdiff
|
tree
2013-01-13
Mar
k
Abraha
m
Manage BlueGene/Q configurat
i
on
commit
|
commitdiff
|
tree
2013-01-13
Mark
A
braham
Re-organi
z
e Blue
G
e
n
e
toolchain f
i
l
e
s
commit
|
commitdiff
|
tree
2013-01-13
Mark Ab
r
a
ham
Chang
e
d
d
efaults f
o
r build
i
ng
shared libraries
commit
|
commitdiff
|
tree
2013-01-13
Mark
Ab
r
aham
Merg
e
"Added basic
C
P
U
topolog
y
i
nformation t
o
cp
u
id
.
.
.
commit
|
commitdiff
|
tree
2013-01-10
Mar
k
Abraham
Merge "Revert
d
e
f
a
u
l
t rlist/rvdw/rcoulomb to v
a
l
id
.
.
.
commit
|
commitdiff
|
tree
2013-01-10
Mark Abraham
Merge "f
i
xed bug with
Ver
l
e
t
+ DD + bonded atom co
m
municatio
.
.
.
commit
|
commitdiff
|
tree
2013-01-10
Mark Abraham
Merge "Fixes SSE/
A
VX compila
t
ion under
W
ind
o
ws" into
.
.
.
commit
|
commitdiff
|
tree
2013-01-07
Mark Abraham
Reduce use of mo
n
olithic sets of com
p
iler
fl
a
gs
commit
|
commitdiff
|
tree
next