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Fix PQR file output
2018-06-06
Paul Ba
u
e
r
Fix PQR
f
ile output
commit
|
commitdiff
|
tree
2018-06-06
E
r
i
k Lindahl
B
ump GMX_BUILD_OWN_FFTW
to 3
.
3
.
8 to avoid bugs
commit
|
commitdiff
|
tree
2018-06-05
Mark
Abraham
Fixed enemat whe
n
.
edr
h
ad no matching energy groups
commit
|
commitdiff
|
tree
2018-06-05
Mark Abraham
Improved docs fo
r
gmx
mindist -p
i
commit
|
commitdiff
|
tree
2018-03-12
Mar
k
Abraha
m
T
e
st gcc-
6
and
cuda-9
.
0
commit
|
commitdiff
|
tree
2018-01-05
Erik
L
indahl
Tes
t
that nv
c
c/host compiler combo wor
k
s
commit
|
commitdiff
|
tree
2018-01-05
Erik Lindahl
Mak
e
TNG writ
i
ng work
w
ith multiple i
d
entical s
t
e
p
s
commit
|
commitdiff
|
tree
2018-01-05
Erik Lind
a
hl
Add
AVX_
5
12 and KN
C
s
y
mbols to FFTW SI
M
D test
commit
|
commitdiff
|
tree
2018-01-05
Ma
r
k Abraham
Rem
o
ve Find
C
UDA
from s
o
u
rce ta
r
ball
commit
|
commitdiff
|
tree
2018-01-03
Erik
L
indahl
Fix
c
o
mp
l
e
x
it
y
for large
e
x
clusi
o
n orders
commit
|
commitdiff
|
tree
2018-01-03
M
a
rk Abr
a
ham
Fix
dupl
i
cate warning
commit
|
commitdiff
|
tree
2018-01-03
Erik Lindahl
D
on
'
t allow multi
p
l
e energy groups
f
o
r GPU runs
commit
|
commitdiff
|
tree
2018-01-02
Eri
k
L
i
ndahl
A
l
low
empty li
n
es in hdb files
commit
|
commitdiff
|
tree
2018-01-02
Mark
Abraham
Fix me
m
bed
b
y ca
l
ling the proper
m
top final
i
zation
.
.
.
commit
|
commitdiff
|
tree
2017-12-29
Mark Abraham
Separate canDete
c
tGpus and findGpus futh
e
r, and fix
.
.
.
commit
|
commitdiff
|
tree
2017-12-28
Roland Sc
h
u
l
z
Replace
G
MX_ALIGNED
w
i
th
a
lignas and
S
IMD alignment
.
.
.
commit
|
commitdiff
|
tree
2017-12-20
Aleksei Iupinov
Remove potenti
a
lly wron
g
"per user request
"
note from
.
.
.
commit
|
commitdiff
|
tree
2017-12-15
Roland Schulz
Re
m
ove incorrect/misleading OpenMP mess
a
g
e
commit
|
commitdiff
|
tree
2017-12-15
Roland Schulz
Revert "Use tabl
e
Ewald
for Skylake
"
commit
|
commitdiff
|
tree
2017-12-15
Ma
r
k Abraham
Make OpenCL impl
e
m
e
ntation
of gpu_utils tests confor
m
commit
|
commitdiff
|
tree
2017-12-14
Mark Abraha
m
Avoi
d
c
o
nfusin
g
message at end
of no
n
-dynamical
r
u
n
s
commit
|
commitdiff
|
tree
2017-12-14
M
a
r
k
A
b
raham
Fix return value
s
of frame-reading functions
commit
|
commitdiff
|
tree
2017-12-14
Mark Abra
h
am
Mak
e
AVX-512 CMake de
t
ction work
commit
|
commitdiff
|
tree
2017-12-14
P
a
ul
B
au
e
r
Remo
v
e
P
BC bef
o
re gen
e
r
a
t
ing
TPR with group
scheme
commit
|
commitdiff
|
tree
2017-12-14
Roland Schulz
Si
m
plify
CMAP loop
commit
|
commitdiff
|
tree
2017-12-14
Erik Lind
a
hl
W
o
rk around AVX-512 iss
u
es i
n
g
cc
-
5
.
4
a
nd 7
.
1
commit
|
commitdiff
|
tree
2017-12-12
Berk Hess
Check for large ener
g
y at fi
r
st
step
commit
|
commitdiff
|
tree
2017-12-12
Be
r
k
H
ess
Avoid y
e
l
ling about threa
d
pinning
twice
commit
|
commitdiff
|
tree
2017-12-11
Mark Abr
a
ham
Le
a
ve NVML use o
f
f b
y
default
commit
|
commitdiff
|
tree
2017-12-11
Mark Abraham
Chec
k
for GPU detection sup
p
ort be
f
ore detecting
commit
|
commitdiff
|
tree
2017-12-11
Mark Abr
a
h
a
m
Avoid signed-over
f
lo
w
warning with gcc 7
commit
|
commitdiff
|
tree
2017-12-11
Mark A
b
r
ah
a
m
Rem
o
ve SIMD shift operators
commit
|
commitdiff
|
tree
2017-12-10
Berk Hess
R
emove SIMD wa
r
ning for AM
D
Zen
commit
|
commitdiff
|
tree
2017-12-10
Be
r
k Hess
Tone down note about
n
ot
p
i
n
nin
g
threads
commit
|
commitdiff
|
tree
2017-12-10
S
z
ilárd Páll
Disable def
a
ult-on N
V
ML
s
uppor
t
in CMake
commit
|
commitdiff
|
tree
2017-12-07
Roland
S
chu
l
z
Fix C++11 library c
h
eck's thre
a
d de
p
endenc
y
commit
|
commitdiff
|
tree
2017-12-03
Berk Hess
Clea
r
vs
i
te velocities for sim
p
l
e inte
g
r
a
tors
commit
|
commitdiff
|
tree
2017-12-03
Mark Abrah
a
m
Fix fft5d pinning
commit
|
commitdiff
|
tree
2017-12-02
B
e
rk Hess
A
void asserti
o
n f
a
ilure in AWH
commit
|
commitdiff
|
tree
2017-11-29
Be
r
k
H
e
s
s
Change the
G
PU SMT cut-off to qu
a
drat
i
c
commit
|
commitdiff
|
tree
2017-11-27
Aleksei
Iupinov
Do no
t
force
separate
P
ME rank to re
c
o
mpute reciprocal
.
.
.
commit
|
commitdiff
|
tree
2017-11-27
E
ri
k
Lindahl
Test more AVX
-
51
2
F inst
r
uctions befo
r
e ena
b
ling suppo
r
t
commit
|
commitdiff
|
tree
2017-11-24
Erik Lindahl
Detect
A
VX
-
512 FM
A
units to c
h
o
ose best SIMD
commit
|
commitdiff
|
tree
2017-11-24
Berk
Hess
Limi
t
SMT with PME on
G
PU
commit
|
commitdiff
|
tree
2017-11-20
V
i
veca Lindahl
A
d
d reading and writing to A
W
H m
o
dule
commit
|
commitdiff
|
tree
2017-11-20
Mar
k
Abraham
Fix n
i
ghtly matrix config
commit
|
commitdiff
|
tree
2017-11-19
Ber
k
Hess
Add SIMD fo
r
AWH
commit
|
commitdiff
|
tree
2017-11-18
Magn
u
s
Lundborg
Add
e
d
M
agn
u
s Lundborg as contributor in the manual
.
commit
|
commitdiff
|
tree
2017-11-18
A
leksei Iupinov
Asy
n
chronous CUDA trans
f
ers
are
asser
t
ed to alwa
y
s
.
.
.
commit
|
commitdiff
|
tree
2017-11-10
Roland Schulz
Revert "U
s
e -mavx2 -mfma i
n
ste
a
d of -march w
i
t
h
AV
X
2"
commit
|
commitdiff
|
tree
2017-11-08
Roland Schulz
Fix
s
calar blend
commit
|
commitdiff
|
tree
2017-11-08
M
agnus Lundborg
Update
t
o
TNG
v
1
.
8
.
1
commit
|
commitdiff
|
tree
2017-09-09
Berk Hess
Avoid
inf in
S
IMD d
o
u
ble sqrt()
commit
|
commitdiff
|
tree
2017-07-19
Mark Abraham
I
mprove
C
Make
imp
l
ementation
for G
M
X
_SIMD
commit
|
commitdiff
|
tree
2017-06-29
Teemu M
u
rtola
Generalize
I
ForceProvider
commit
|
commitdiff
|
tree
2017-06-15
Szilárd Páll
Allow disabling the exp
l
icit use of CUDA te
x
tures
commit
|
commitdiff
|
tree
2017-06-14
Mark Abraham
Simplify r
e
p
o
rting fro
m
init_g
p
u
commit
|
commitdiff
|
tree
2017-06-13
E
r
i
k Lindahl
More quotes
commit
|
commitdiff
|
tree
2017-06-07
V
e
dran Mile
t
i
ć
Document floa
t
ing-point ari
t
h
metic
commit
|
commitdiff
|
tree
2017-05-29
Szilárd Pá
l
l
Q
u
otes are cool, typo-
f
ree o
n
es
are even "cooler"
commit
|
commitdiff
|
tree
2017-05-27
Mark A
b
raham
Qu
o
tes from G
o
ttingen
workshop
commit
|
commitdiff
|
tree
2017-05-14
Berk Hess
Fix bugs in
d
ouble Simd4 implementations
commit
|
commitdiff
|
tree
2017-03-19
Erik Lindahl
Use OpenMP up to 16 threads with AMD Ryzen
commit
|
commitdiff
|
tree
2017-03-19
Er
i
k
L
i
ndahl
12
8
-bit
AVX2
S
I
MD f
o
r
A
MD R
y
zen
commit
|
commitdiff
|
tree
2017-03-19
M
ark Abraham
Fix string h
a
ndling for gcc 7
commit
|
commitdiff
|
tree
2017-03-14
Erik
L
indahl
Fix gcc compiles of AVX-512 SIMD
commit
|
commitdiff
|
tree
2017-02-14
Mark Abraham
Fix
h
andli
n
g
of
p
revious
virials
commit
|
commitdiff
|
tree
2017-02-10
Rolan
d
Sch
u
lz
Remove duplicate AVX512 gather defin
i
t
ions
commit
|
commitdiff
|
tree
2017-02-09
Mark Abra
h
a
m
R
e
m
o
ve EST_DIST
R
from st
a
te
.
h
commit
|
commitdiff
|
tree
2017-02-09
Mark Abraham
Enha
n
ce warninp
commit
|
commitdiff
|
tree
2017-02-08
Rol
a
nd Schulz
AVX512: Use dou
b
le-siz
e
d gather f
o
r pairs of floats
commit
|
commitdiff
|
tree
2017-02-07
Mark Ab
r
aham
Introd
u
ced syst
e
m prepara
t
ion section to user gui
d
e
commit
|
commitdiff
|
tree
2017-02-03
Dav
i
d van
der Spoel
Fixes SE
G
V in
g
m
x
or
d
er
.
commit
|
commitdiff
|
tree
2017-01-11
R
olan
d
Schulz
Tidy: mode
r
nize-use-nullptr
commit
|
commitdiff
|
tree
2016-11-03
Roland Schulz
Supress ICC 16 on Windows
false pos
t
ives
commit
|
commitdiff
|
tree
2016-10-30
Te
e
mu M
u
rtola
Support normalizing values in K
e
y
V
al
u
e
Tree
commit
|
commitdiff
|
tree
2016-10-30
Rol
a
nd Schulz
R
e
place qsor
t
/bsearch with
std::s
o
rt/lower_bound
commit
|
commitdiff
|
tree
2016-10-11
Mark
A
braha
m
Update for FFTW 3
.
3
.
5
commit
|
commitdiff
|
tree
2016-09-26
D
avid van der Spoel
Fixe
s
issue with
R
ele
a
se build in corr
e
latio
n
f
u
nct
i
ons
.
commit
|
commitdiff
|
tree
2016-09-18
Ro
l
an
d
Sc
h
ulz
F
i
x
math-test fa
l
se positiv
e
commit
|
commitdiff
|
tree
2016-09-18
Roland
S
c
hulz
Bett
e
r optimized ICC release fl
a
g
s
commit
|
commitdiff
|
tree
2016-09-12
Ma
r
k
Abraham
Prelimi
n
ary
c
l
ean up of NVML
c
o
de
commit
|
commitdiff
|
tree
2016-09-12
Berk Hess
A
d
d const
t
o
thread-MPI funct
i
ons
commit
|
commitdiff
|
tree
2016-09-12
Vedran
M
iletić
Docume
n
t
wallcycle counters and s
u
b
counters
commit
|
commitdiff
|
tree
2016-09-12
Teemu Murtola
Fix
v
a
rious me
m
o
ry leaks
commit
|
commitdiff
|
tree
2016-07-31
James Gr
a
ha
m
A
vo
i
d blank line in writing index file
commit
|
commitdiff
|
tree
2016-07-30
Roland S
c
h
u
lz
Update GCC
v
e
rsion for refere
n
c
e
b
u
ild
commit
|
commitdiff
|
tree
2016-07-30
Vedran Miletić
D
ocu
m
e
n
t gmx_cgsort
_
t
a
nd gmx_domdec_sort_t struct
s
commit
|
commitdiff
|
tree
2016-07-08
Er
i
k Li
n
dahl
Update affinity c
h
ecking for I
n
tel comp
i
ler
commit
|
commitdiff
|
tree
2016-07-08
Szilárd
Páll
Ad
d
PD
F
met
a
data to
the manual
commit
|
commitdiff
|
tree
2016-07-07
Er
i
k
Linda
h
l
Reduc
e
hwloc & cpuid
test requirements
commit
|
commitdiff
|
tree
2016-07-07
Tee
m
u Murtola
Change handling f
o
r miss
i
ng releng
docs
commit
|
commitdiff
|
tree
2016-07-07
S
zilárd Páll
Ad
d
user guide info o
n
CUDA applicati
o
n
c
locks
commit
|
commitdiff
|
tree
2016-07-07
Mark
A
braham
Fix
build
if libcuda
i
s f
o
und but nvcc is no
t
commit
|
commitdiff
|
tree
2016-06-07
Semen Y
e
s
y
l
ev
s
kyy
Added manual
section
about e
m
bedd
i
ng proteins to membranes
.
commit
|
commitdiff
|
tree
2016-06-05
Szilárd Páll
Add support
for
C
UDA CC
6
.
0/
6
.
1
commit
|
commitdiff
|
tree
2016-06-03
Be
r
k Hess
Handle p
a
rtially frozen and
c
o
nstr
a
ined atoms
commit
|
commitdiff
|
tree
2016-06-02
S
zilárd Páll
Add env
.
va
r
.
to enable OpenCL caching
commit
|
commitdiff
|
tree
2016-06-02
Szilárd Pá
l
l
Fix OpenCL b
i
nary cac
h
e fil
e
name
generation
commit
|
commitdiff
|
tree
2016-06-02
Roland Schulz
Fi
x
ICC 16u3 build
commit
|
commitdiff
|
tree
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