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Optimized the vsite threading
2016-05-10
Berk
Hess
Opti
m
ized the vsite
t
h
r
ead
i
ng
commit
|
commitdiff
|
tree
2016-05-10
Roland
Schulz
A
dd OpenMP for fun
c
ti
o
ns l
i
miting scaling
commit
|
commitdiff
|
tree
2016-05-08
Mark Abr
a
ham
Fixes for
clang 3
.
7
o
n PowerPC
commit
|
commitdiff
|
tree
2016-05-08
James W
.
B
arnett
Correct
a
nd clari
f
y output units f
o
r
fluct_props
commit
|
commitdiff
|
tree
2016-05-08
Eri
k
Lindahl
Fix Luzar/Chand
e
r lite
r
ature ref
e
rence in g_hbond
commit
|
commitdiff
|
tree
2016-05-08
David van der Spoel
Modify lm
f
it library to avo
i
d
clashe
s
w
i
th other versio
n
s
.
commit
|
commitdiff
|
tree
2016-04-28
Teemu Murtola
Use Hardw
a
reTopology to set
n
threads_
h
w_av
a
il
commit
|
commitdiff
|
tree
2016-04-28
Tee
m
u Murtol
a
Remo
v
e gmx_hw_info_t:
:
ncore
commit
|
commitdiff
|
tree
2016-04-28
Sz
i
lárd Páll
W
o
r
karound for
g
cc fals
e
p
osi
t
ive
w
arning
commit
|
commitdiff
|
tree
2016-04-27
Teemu M
u
rtola
Improve release workflow testing
commit
|
commitdiff
|
tree
2016-04-27
Te
e
mu Murtola
Disable multiple ran
k
s for non-MPI u
n
it tests
commit
|
commitdiff
|
tree
2016-04-27
Mark Abr
a
ha
m
M
e
rge bra
n
ch release-5-1
commit
|
commitdiff
|
tree
2016-04-27
Szilárd Páll
Fix
m
ultip
l
e MPI ranks per
node with OpenCL
commit
|
commitdiff
|
tree
2016-04-27
Teemu Murtola
Fix issu
e
s with failing
t
h
rea
d
affinity s
e
tt
i
ng
commit
|
commitdiff
|
tree
2016-04-19
Roland Sch
u
lz
Fix num
e
ri
c
ally unsta
b
le selection test
commit
|
commitdiff
|
tree
2016-04-19
Sz
i
lárd Pá
l
l
Move out CUDA profiler triggers
f
r
om NBNXN
commit
|
commitdiff
|
tree
2016-04-19
Berk Hess
Allow
r
coulomb
>
rvdw wi
t
h PME
commit
|
commitdiff
|
tree
2016-04-19
Ma
r
k
Abraham
Replace libxml2 with ti
n
yxml2 for u
s
e in test
c
o
d
e
commit
|
commitdiff
|
tree
2016-04-19
R
oland Schulz
Tu
n
e
nstlist increase for KN
L
commit
|
commitdiff
|
tree
2016-04-19
Mark Abraham
Fix
parse_digits_from_string
commit
|
commitdiff
|
tree
2016-04-19
Berk
Hess
B
r
oadcast pull e
x
ternal poten
t
ial pro
v
ider string
commit
|
commitdiff
|
tree
2016-04-19
Mark
A
brah
a
m
Fi
x
mdp la
b
el generation
commit
|
commitdiff
|
tree
2016-04-19
Berk Hess
Fix gm
x
hbond group overlap
che
c
k
commit
|
commitdiff
|
tree
2016-04-14
Mark Ab
r
aham
Merge branch r
e
lease-5-1
commit
|
commitdiff
|
tree
2016-04-14
Cars
t
en Kut
z
ner
Corrected
value of electr
i
c conversio
n
factor
f
in
.
.
.
commit
|
commitdiff
|
tree
2016-04-06
Rol
a
nd
S
chulz
AVX51
2
t
ran
s
poseScatterIncr/DecrU with loa
d
/store
commit
|
commitdiff
|
tree
2016-04-04
Eri
k
Lindahl
Fix comp
i
l
e
er
r
or
for IBM VMX on ppc64
commit
|
commitdiff
|
tree
2016-04-04
Erik Lindahl
Fix SIMD
d
etect
i
on
o
n n
e
w AMD AVX CPU
s
w/o fma
commit
|
commitdiff
|
tree
2016-04-03
Erik Lindahl
Fix un
i
t test segfaults w
i
t
h gcc-6
.
0
commit
|
commitdiff
|
tree
2016-04-03
E
rik Lindahl
F
i
x in
c
orrect
return type for
scalar version
o
f
s
i
m
d
.
.
.
commit
|
commitdiff
|
tree
2016-04-03
Semen Yesylevskyy
A
dd
e
d references
t
o ProtSqueeze and g_
m
em
b
ed
t
o
the
.
.
.
commit
|
commitdiff
|
tree
2016-04-02
R
o
l
and Schulz
Fix
coolquotes
commit
|
commitdiff
|
tree
2016-04-01
Mar
k
Abraham
Revert to
treating -1 as "genera
t
e a s
e
ed" in
.
mdp
commit
|
commitdiff
|
tree
2016-03-31
B
erk Hess
Add option
f
o
r ex
t
ern
a
l pul
l
potential
commit
|
commitdiff
|
tree
2016-03-31
J
a
mes W
.
Barne
t
t
Revert behavior for h
a
ndlin
g
S
ETTLE
e
rror
s
commit
|
commitdiff
|
tree
2016-03-31
Szilá
r
d Pá
l
l
r
e
factor CUDA texture-based
table
initi
a
lization
commit
|
commitdiff
|
tree
2016-03-31
Szilard Pa
l
l
avoid
C
PU oversub
s
cription wit
h
GPUs
commit
|
commitdiff
|
tree
2016-03-30
Szilá
r
d
Páll
L
J
c
ombination
rule
kernels f
o
r OpenCL
commit
|
commitdiff
|
tree
2016-03-30
Szilá
r
d Páll
Re-enable
i
-atom type local mem prefetch in OpenCL
commit
|
commitdiff
|
tree
2016-03-30
B
erk Hess
Correct mdrun tM
P
I (non-)
p
a
rallel erro
r
m
e
ss
a
ge
commit
|
commitdiff
|
tree
2016-03-30
T
e
emu Murtol
a
M
a
ke inc
l
udesort
e
r
.
py work with Doxygen 1
.
8
.
10
+
commit
|
commitdiff
|
tree
2016-03-30
Sz
i
l
árd Páll
Describe AMD APPSDK 3
.
0 iss
u
es in the guide
commit
|
commitdiff
|
tree
2016-03-30
Teemu Murt
o
la
Fix error reporting for docum
e
n
tation build
commit
|
commitdiff
|
tree
2016-03-30
Mark Abraham
Clean up vsite code
commit
|
commitdiff
|
tree
2016-03-22
Ca
r
sten Kutzner
Clean-up code f
o
r s
w
apcoords
.
commit
|
commitdiff
|
tree
2016-03-22
Berk Hess
LJ
comb
i
nation rule kernels for CUDA
commit
|
commitdiff
|
tree
2016-03-19
Mark Ab
r
aham
Add more const correctness
commit
|
commitdiff
|
tree
2016-03-19
M
ark
Abraham
Impr
o
ved
s
ome mdrun integration tests
commit
|
commitdiff
|
tree
2016-03-18
M
a
rk Abr
a
h
a
m
Warn ab
o
u
t
OpenM
P
I 1
.
8
.
6
commit
|
commitdiff
|
tree
2016-03-18
B
e
rk Hess
Fix non-no
r
malizat
i
on o
f
FFT autocor
r
commit
|
commitdiff
|
tree
2016-03-18
M
ar
k
Abraham
Fix typo
i
n
Fo
u
rier
d
ihedral
equation
commit
|
commitdiff
|
tree
2016-03-18
Vi
v
eca
L
indahl
A
d
ded pull coordinate geometry ang
l
e
.
commit
|
commitdiff
|
tree
2016-03-18
David van der Spoel
Fixed div
i
sion
by zero in p
o
lari
z
e
.
commit
|
commitdiff
|
tree
2016-03-18
N
i
cholas Breen
Various minor sp
e
lling fixes - messages
and
code comm
e
n
t
s
.
.
.
commit
|
commitdiff
|
tree
2016-03-17
Carsten K
u
tzner
Fix
me
m
bed initializa
t
i
on
commit
|
commitdiff
|
tree
2016-03-15
Mark Abraham
Merg
e
bra
n
ch release-5
-
0 into
r
e
lease-5-1
commit
|
commitdiff
|
tree
2016-03-11
Mark Abraha
m
Merge b
r
anch
r
elease-5-0 into re
l
ease-
5
-1
commit
|
commitdiff
|
tree
2016-03-10
Mark Abrah
a
m
R
equir
e
2015
version for MSVC
commit
|
commitdiff
|
tree
2016-02-27
Berk Hess
Remo
v
e
epsfac from
G
PU kernel inner-
l
oop
s
commit
|
commitdiff
|
tree
2016-02-23
Mark Abrah
a
m
Re
p
la
c
e cppch
e
ck suppressio
n
i
n
checkpoin
t
code
commit
|
commitdiff
|
tree
2016-02-16
M
a
rk
A
braham
M
e
rge branch release-5-
0
into release-5-1
commit
|
commitdiff
|
tree
2016-02-14
Mark Abrah
a
m
Re-generated e
p
s for
figure 4
.
8
commit
|
commitdiff
|
tree
2016-02-10
Mark A
b
raham
R
e-r
e
move *_stoc
h
d_st
a
te function declarations
commit
|
commitdiff
|
tree
2016-02-10
Erik Lindahl
Sc
a
l
a
r fu
n
ctions mim
i
cking the SIM
D
inte
r
face
commit
|
commitdiff
|
tree
2016-02-08
M
ark Abraha
m
M
e
rge
branch relea
s
e
-
5-
0
into
r
elease-5-1
commit
|
commitdiff
|
tree
2016-02-06
Mark Abraham
Merge branch release-5-1
commit
|
commitdiff
|
tree
2016-02-03
Mark Abr
a
ham
Bumped pa
t
ch
n
umber to
prepare
f
o
r futu
r
e 5
.
1
.
3 release
commit
|
commitdiff
|
tree
2016-02-03
M
a
rk
Abraham
Version
5
.
1
.
2
commit
|
commitdiff
|
tree
2016-02-03
Mark
A
braham
Me
r
ge release-5-0 into release-5-1
commit
|
commitdiff
|
tree
2016-01-28
Mark Abraha
m
Mer
g
e
b
ran
c
h re
l
ease-5-1
commit
|
commitdiff
|
tree
2016-01-28
Mark
A
braham
A
v
oid FP ex
c
e
p
tion
commit
|
commitdiff
|
tree
2016-01-27
Mark Ab
r
ah
a
m
M
e
rge branch
r
elease-5-1
commit
|
commitdiff
|
tree
2016-01-27
Mark
A
bra
h
am
R
emove b
N
otLastF
r
ame
commit
|
commitdiff
|
tree
2016-01-26
Mark Abr
a
ham
F
ix d
e
fault for GMX_
U
SE_NVML
commit
|
commitdiff
|
tree
2016-01-25
M
ark Abraha
m
Merge branch releas
e
-5-1
commit
|
commitdiff
|
tree
2016-01-12
Ma
r
k
Abra
h
am
Merge bra
n
c
h
release-5-0 i
n
to
rele
a
s
e
-5-1
commit
|
commitdiff
|
tree
2016-01-08
Mar
k
Abraha
m
Merge
b
ranch release-5-1
commit
|
commitdiff
|
tree
2016-01-07
M
ark Abraham
Fix some mdrun header d
e
pendencies
commit
|
commitdiff
|
tree
2016-01-07
Ma
r
k Abraham
Avoi
d
m
o
re C+
+
bi
n
d
in
g
s for MPI
commit
|
commitdiff
|
tree
2016-01-07
Mark Ab
r
a
ham
S
t
op using
UNDEFINED as name of
a symbol
commit
|
commitdiff
|
tree
2016-01-07
Ma
r
k A
b
raham
Remove fields u
s
ed
on
l
y f
o
r
S
D2
commit
|
commitdiff
|
tree
2016-01-07
Mark
A
braha
m
B
a
ckport md-vv fixes
commit
|
commitdiff
|
tree
2016-01-06
Mark A
b
raham
Fix spuri
o
u
s
gcc warnin
g
commit
|
commitdiff
|
tree
2015-12-29
Berk Hess
Correct vector
check o
f
gmx
c
heck
commit
|
commitdiff
|
tree
2015-12-29
Teemu
Murtola
Packaging
bu
i
l
d
script for we
b
site
commit
|
commitdiff
|
tree
2015-12-28
M
ark Abraham
Merge b
r
an
c
h release-5-1
commit
|
commitdiff
|
tree
2015-12-27
M
a
r
k
Abraham
Fix some Ope
n
CL
issue
s
commit
|
commitdiff
|
tree
2015-12-27
Berk
H
e
ss
Reorgani
z
ed domde
c
i
n
itializ
a
t
i
on
commit
|
commitdiff
|
tree
2015-12-24
Mark Ab
r
aham
Shell cod
e
cleanup
commit
|
commitdiff
|
tree
2015-12-24
Erik Lindahl
IB
M
P
ower6 VMX
extended SIMD
commit
|
commitdiff
|
tree
2015-12-17
Mark Abraham
Simplified
e
nergy-summation code
commit
|
commitdiff
|
tree
2015-12-16
Be
r
k Hess
Add one element to st
a
te
rvec
a
rra
y
s
commit
|
commitdiff
|
tree
2015-12-15
Erik Li
n
dahl
C++
math functi
o
n c
l
eanu
p
commit
|
commitdiff
|
tree
2015-12-15
Teemu Murtola
Move
m
ain
.
*, s
p
litter
.
*, gmx_o
m
p_nthreads
.
*
t
o
mdli
b
commit
|
commitdiff
|
tree
2015-12-15
Tee
m
u
Murtola
Move readinp
.
*
a
nd w
a
rnin
p
.
* to fileio/
commit
|
commitdiff
|
tree
2015-12-15
Teemu Murto
l
a
Move h
a
rdware detection to
hardware/
commit
|
commitdiff
|
tree
2015-12-15
Teemu Mur
t
o
l
a
Move some mdr
u
n code
out of gmxli
b
/
commit
|
commitdiff
|
tree
2015-12-12
T
eemu Murtola
M
o
ve disre
.
* a
n
d orir
e
s
.
* to lis
t
e
d-forces/
commit
|
commitdiff
|
tree
2015-12-12
Teemu Murtola
Move p
u
t_
a
toms_in_box_omp() to sim_u
t
il
.
*
commit
|
commitdiff
|
tree
2015-12-12
T
e
emu Murto
l
a
Remove topology
-
>
fileio depen
d
ency
commit
|
commitdiff
|
tree
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