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Fix reference to vmdio.c to be vmdio.cpp
2016-05-31
M
a
rk
Abraham
Fix reference to vmdio
.
c to
be
vm
d
io
.
cpp
commit
|
commitdiff
|
tree
2016-05-31
Mar
k
Abrah
a
m
Seco
n
d 2016
b
eta rel
e
ase
commit
|
commitdiff
|
tree
2016-05-31
B
e
rk Hess
R
epo
s
iti
o
n
nbnxn filler partic
l
e
s
commit
|
commitdiff
|
tree
2016-05-31
Berk Hess
Avoi
d
numerical
o
verflow wi
t
h overlapping atom
s
commit
|
commitdiff
|
tree
2016-05-31
Berk Hes
s
Add check f
o
r finite energ
i
es
commit
|
commitdiff
|
tree
2016-05-28
Roland Schulz
Fix build with clan
g
3
.
1+3
.
2
commit
|
commitdiff
|
tree
2016-05-26
Ma
r
k Abraha
m
N
ew quote
commit
|
commitdiff
|
tree
2016-05-21
Erik Lind
a
h
l
D
is
a
ble automated
F
F
TW3 builds on Windows
commit
|
commitdiff
|
tree
2016-05-17
Roland
S
chulz
A
dd refere
n
ce
t
o T
o
poTools
1
.
6
commit
|
commitdiff
|
tree
2016-05-17
Teemu Murtola
F
ix
s
o
me thread af
f
inity cases
commit
|
commitdiff
|
tree
2016-05-13
Roland Schulz
Don't use abor
t
for fatal
e
r
rors
commit
|
commitdiff
|
tree
2016-05-12
M
ark Abraham
Merge branch release-5-1 into release-2016
commit
|
commitdiff
|
tree
2016-05-12
Mar
k
Abraham
GROM
A
CS 2016 b
e
ta1 relea
s
e
commit
|
commitdiff
|
tree
2016-05-12
Vedran Mi
l
etić
Remo
v
e static
f
unction q
u
al
i
fier
in OpenCL ke
r
nel
utils
commit
|
commitdiff
|
tree
2016-05-10
Teemu Murtola
A
d
ditional J
e
nkins
documentation
commit
|
commitdiff
|
tree
2016-05-10
Mark Abraham
Bump
cl
a
ng s
t
atic analyzer to version 3
.
8
commit
|
commitdiff
|
tree
2016-05-10
Ma
r
k Abraham
Min
o
r updat
e
to sphinx dependency
commit
|
commitdiff
|
tree
2016-05-10
Teemu Murto
l
a
Include releng d
o
cum
e
ntation to
d
evelo
p
er guide
commit
|
commitdiff
|
tree
2016-05-10
Erik Lindahl
Fix precisio
n
loss
in tab
u
la
t
ed
n
orma
l
distri
b
ut
i
on
commit
|
commitdiff
|
tree
2016-05-10
Mark Abraham
Facil
i
tate linking with l
i
bcxx
commit
|
commitdiff
|
tree
2016-05-10
Erik Lindah
l
Flus
h
s
t
reams when no
t
w
r
itin
g
ne
w
li
n
e c
h
aracter
commit
|
commitdiff
|
tree
2016-05-10
Berk Hess
Op
t
imized the vsite thread
i
ng
commit
|
commitdiff
|
tree
2016-05-10
Ro
l
a
nd Schulz
A
d
d OpenMP for fu
n
ctions limiting sca
l
i
n
g
commit
|
commitdiff
|
tree
2016-05-08
Mark Ab
r
aham
Fixes for clang 3
.
7 on PowerPC
commit
|
commitdiff
|
tree
2016-05-08
James W
.
Barnett
C
or
r
ect and clarify outp
u
t units for fluct_props
commit
|
commitdiff
|
tree
2016-05-08
Erik
L
i
n
d
ahl
Fix L
u
zar/Chander literature r
e
feren
c
e in g_hbond
commit
|
commitdiff
|
tree
2016-05-08
Dav
i
d van der Spoel
Modify lmfit l
i
b
r
ary
t
o avoid cla
s
h
e
s
with
o
ther versi
o
ns
.
commit
|
commitdiff
|
tree
2016-04-28
Teemu Murtola
Use Hardw
a
reTopology to
s
et nthreads_hw
_
avail
commit
|
commitdiff
|
tree
2016-04-28
Teemu Murt
o
la
Rem
o
ve
g
mx
_
hw
_
i
nfo_t::ncore
commit
|
commitdiff
|
tree
2016-04-28
Szilá
r
d Páll
Workaround
for gcc
false
positive warning
commit
|
commitdiff
|
tree
2016-04-27
Teemu Mur
t
ola
Impr
o
ve relea
s
e
workflow testing
commit
|
commitdiff
|
tree
2016-04-27
Tee
m
u Murtola
Disab
l
e multiple
ranks for non-MPI unit test
s
commit
|
commitdiff
|
tree
2016-04-27
Mar
k
Abraham
Me
r
ge branch
r
eleas
e
-
5-1
commit
|
commitdiff
|
tree
2016-04-27
Szilárd P
á
ll
Fix multiple MP
I
ranks
per
n
ode
w
ith
O
p
enCL
commit
|
commitdiff
|
tree
2016-04-27
Tee
m
u Mur
t
ola
Fix
i
ssues with
failing
t
hread affinity setting
commit
|
commitdiff
|
tree
2016-04-19
Roland Schulz
Fix numerically unst
a
ble selection test
commit
|
commitdiff
|
tree
2016-04-19
Szilá
r
d P
á
l
l
Move out CUDA p
r
of
i
ler triggers from NBNXN
commit
|
commitdiff
|
tree
2016-04-19
Berk Hess
Allow rcoulomb>rvdw with PME
commit
|
commitdiff
|
tree
2016-04-19
Mark A
b
r
ah
a
m
Replace libxml2 w
i
th
t
inyxml2 for use in test code
commit
|
commitdiff
|
tree
2016-04-19
Roland
S
chulz
Tune
n
stlist incr
e
ase for KNL
commit
|
commitdiff
|
tree
2016-04-19
M
a
rk Abraham
Fix parse_digits_fr
o
m_string
commit
|
commitdiff
|
tree
2016-04-19
Berk Hess
Broad
c
as
t
p
ull external po
t
ential provider string
commit
|
commitdiff
|
tree
2016-04-19
Mark Abraham
Fix mdp la
b
e
l generatio
n
commit
|
commitdiff
|
tree
2016-04-19
Berk Hess
Fix gmx
hbond group
o
verlap c
h
eck
commit
|
commitdiff
|
tree
2016-04-14
Mark Abraham
Merge bra
n
ch release-5-1
commit
|
commitdiff
|
tree
2016-04-14
C
arst
e
n Kutzner
Corrected value of el
e
ctr
i
c
conversi
o
n
f
a
c
tor f
in
.
.
.
commit
|
commitdiff
|
tree
2016-04-06
R
o
land
S
chulz
AVX512 trans
p
oseScatterIncr/D
e
crU with l
o
ad
/
store
commit
|
commitdiff
|
tree
2016-04-04
E
r
ik Lindahl
Fix compile error
for I
B
M VMX on ppc64
commit
|
commitdiff
|
tree
2016-04-04
Erik
Lindah
l
Fix SIMD
detecti
o
n o
n
new AMD AVX CPUs w/o fma
commit
|
commitdiff
|
tree
2016-04-03
Erik Lindahl
Fix unit
t
est se
g
fau
l
ts with gc
c
-6
.
0
commit
|
commitdiff
|
tree
2016-04-03
E
r
ik Lindahl
Fix inc
o
r
rect
r
et
u
r
n type for scalar vers
i
on
o
f simd
.
.
.
commit
|
commitdiff
|
tree
2016-04-03
Semen Yesylevs
k
yy
Added refe
r
ence
s
t
o Pro
t
Squeez
e
and g_membed
t
o
the
.
.
.
commit
|
commitdiff
|
tree
2016-04-02
Rolan
d
Sc
h
ulz
Fix coolquotes
commit
|
commitdiff
|
tree
2016-04-01
Ma
r
k Abraham
Revert
t
o treating -
1
as "generate a
s
ee
d
" in
.
md
p
commit
|
commitdiff
|
tree
2016-03-31
B
e
rk Hes
s
A
d
d
o
ption for external
pull potential
commit
|
commitdiff
|
tree
2016-03-31
J
a
m
e
s
W
.
Barnett
Reve
r
t behavi
o
r for handling S
E
TTLE errors
commit
|
commitdiff
|
tree
2016-03-31
Sz
i
lárd Páll
refactor C
U
DA texture-based table in
i
t
ializati
o
n
commit
|
commitdiff
|
tree
2016-03-31
Szilard Pall
avoid CPU oversub
s
cript
i
on wit
h
GPU
s
commit
|
commitdiff
|
tree
2016-03-30
Szilár
d
Páll
L
J
combi
n
ation rule ker
n
els for OpenCL
commit
|
commitdiff
|
tree
2016-03-30
Szilárd
P
áll
R
e-
e
nable i-ato
m
type l
o
cal mem prefetch
i
n Op
e
nC
L
commit
|
commitdiff
|
tree
2016-03-30
Ber
k
He
s
s
Correct mdr
u
n t
M
PI (non
-
)pa
r
allel
e
r
r
or message
commit
|
commitdiff
|
tree
2016-03-30
Tee
m
u
M
urtola
Make i
n
cludesort
e
r
.
py work wit
h
Doxygen
1
.
8
.
1
0
+
commit
|
commitdiff
|
tree
2016-03-30
Szilárd Pá
l
l
Describe AMD APPS
D
K
3
.
0
issues in the guide
commit
|
commitdiff
|
tree
2016-03-30
Teem
u
Murtola
Fix e
r
ro
r
reporting for do
c
um
e
ntation build
commit
|
commitdiff
|
tree
2016-03-30
Mark Abraham
C
l
e
an up
v
site code
commit
|
commitdiff
|
tree
2016-03-22
Carsten Kutz
n
er
Clean-up code for swap
c
oords
.
commit
|
commitdiff
|
tree
2016-03-22
B
e
rk H
e
ss
LJ combination
rule k
e
rnels for CUDA
commit
|
commitdiff
|
tree
2016-03-19
Mark Abraham
Add more const correctn
e
ss
commit
|
commitdiff
|
tree
2016-03-19
M
a
rk Abraham
Improved s
o
me mdr
u
n i
n
tegration
te
s
ts
commit
|
commitdiff
|
tree
2016-03-18
Mark A
b
raham
Warn
about OpenMPI 1
.
8
.
6
commit
|
commitdiff
|
tree
2016-03-18
Berk
H
ess
Fix non-normal
i
z
a
tion
o
f
F
FT a
u
tocorr
commit
|
commitdiff
|
tree
2016-03-18
Mark Abraham
Fix typo i
n
Fourier
dihedral equation
commit
|
commitdiff
|
tree
2016-03-18
Vive
c
a Lindahl
Ad
d
ed
pull coordinate geom
e
try angle
.
commit
|
commitdiff
|
tree
2016-03-18
David
v
an der Spo
e
l
Fixed
d
i
v
ision by zero
i
n po
l
arize
.
commit
|
commitdiff
|
tree
2016-03-18
Nicholas Bree
n
Various minor
spe
l
ling fixes - messa
g
es and code
c
o
m
m
ents
.
.
.
commit
|
commitdiff
|
tree
2016-03-17
Carsten
K
ut
z
ner
F
ix membed
ini
t
ialization
commit
|
commitdiff
|
tree
2016-03-15
M
ar
k
Abraham
Merge
b
ranch re
l
ease-5-0
i
nt
o
release-5-1
commit
|
commitdiff
|
tree
2016-03-11
Mar
k
Abraha
m
Merge bra
n
ch release-5-0 into release-5-1
commit
|
commitdiff
|
tree
2016-03-10
Mark
A
b
r
aham
Requ
i
r
e
2015 version
f
or MS
V
C
commit
|
commitdiff
|
tree
2016-02-27
Berk Hess
R
e
mo
v
e epsfac f
r
o
m
GPU kernel
i
nner-loops
commit
|
commitdiff
|
tree
2016-02-23
Mark
A
br
a
ham
R
eplace cppcheck suppressio
n
in c
h
eckpoint code
commit
|
commitdiff
|
tree
2016-02-16
Mark Abrah
a
m
Merge bra
n
ch release-5-0 into release-5-1
commit
|
commitdiff
|
tree
2016-02-14
M
a
rk Abraham
Re
-
gen
e
rated eps
f
or
figure 4
.
8
commit
|
commitdiff
|
tree
2016-02-10
Mark Abr
a
h
a
m
Re-remove *
_
stochd_st
a
te fun
c
ti
o
n d
e
clarations
commit
|
commitdiff
|
tree
2016-02-10
Eri
k
Lindahl
Sc
a
l
a
r
functions mimicki
n
g the S
I
MD inter
f
ace
commit
|
commitdiff
|
tree
2016-02-08
Mark Abraham
M
erge branch relea
s
e
-
5
-
0 into release
-
5-1
commit
|
commitdiff
|
tree
2016-02-06
Mark Abra
h
am
M
e
r
g
e branch release-
5
-1
commit
|
commitdiff
|
tree
2016-02-03
Mark Abraham
Bumped patch
numbe
r
t
o p
r
epare for f
u
ture
5
.
1
.
3
re
l
ease
commit
|
commitdiff
|
tree
2016-02-03
M
a
rk
A
braham
Version 5
.
1
.
2
commit
|
commitdiff
|
tree
2016-02-03
Mark Abraham
Mer
g
e release-5-0 int
o
release-5-1
commit
|
commitdiff
|
tree
2016-01-28
Mark Abraham
Merge branch rele
a
se-5-1
commit
|
commitdiff
|
tree
2016-01-28
Mark
A
braham
Avoid FP
exce
p
tion
commit
|
commitdiff
|
tree
2016-01-27
Mark
A
braham
Merge b
r
anch relea
s
e
-5-1
commit
|
commitdiff
|
tree
2016-01-27
Mark Abrah
a
m
Remove bN
o
tLastFrame
commit
|
commitdiff
|
tree
2016-01-26
Mark Abraha
m
Fix default for GMX
_
USE_NVML
commit
|
commitdiff
|
tree
2016-01-25
Mark
A
b
rah
a
m
M
e
rge
b
r
a
n
ch
r
eleas
e
-
5-1
commit
|
commitdiff
|
tree
2016-01-12
Mark Ab
r
aham
Mer
g
e branch release
-
5-0 into
r
el
e
as
e
-5-1
commit
|
commitdiff
|
tree
2016-01-08
M
a
r
k Abraham
Merge branch rel
e
ase-5-1
commit
|
commitdiff
|
tree
2016-01-07
M
ark Abraham
Fix some mdru
n
hea
d
er depen
d
e
ncies
commit
|
commitdiff
|
tree
2016-01-07
Mark Abraham
A
v
oid more C++ bind
i
ngs fo
r
MPI
commit
|
commitdiff
|
tree
next