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Fix duplicate warning
2018-01-03
M
a
r
k Abra
h
am
Fix
duplicate
warning
commit
|
commitdiff
|
tree
2018-01-03
Erik Lind
a
hl
Don't allow multiple energy
g
r
oups for
G
PU
runs
commit
|
commitdiff
|
tree
2018-01-02
E
rik
Lindahl
Allow empty
l
ines in hdb
f
iles
commit
|
commitdiff
|
tree
2018-01-02
M
ark Abraham
F
i
x
m
e
m
bed by ca
l
ling the proper mtop fi
n
alization
.
.
.
commit
|
commitdiff
|
tree
2017-12-29
Mark Abraham
Separate c
a
nDetectGpus and findGpus fut
h
er, and fi
x
.
.
.
commit
|
commitdiff
|
tree
2017-12-28
Ro
l
a
n
d
S
chulz
Replac
e
GMX_ALIGNED wit
h
ali
g
nas and S
I
M
D a
l
i
gnme
n
t
.
.
.
commit
|
commitdiff
|
tree
2017-12-20
Aleksei Iupinov
Remov
e
p
otentiall
y
wrong "per user request" n
o
te fr
o
m
.
.
.
commit
|
commitdiff
|
tree
2017-12-15
Roland Schul
z
R
e
move
i
ncorrect/misle
a
ding
Op
e
nMP messag
e
commit
|
commitdiff
|
tree
2017-12-15
Rola
n
d Schulz
Rev
e
rt
"Use table Ewa
l
d for Skylak
e
"
commit
|
commitdiff
|
tree
2017-12-15
Mark Abraham
M
ake OpenCL im
p
lementation of gpu_utils t
e
sts
c
o
n
form
commit
|
commitdiff
|
tree
2017-12-14
Mark Abraham
Avoid con
f
u
s
i
ng mess
a
g
e
at e
n
d o
f
non
-
dynamical runs
commit
|
commitdiff
|
tree
2017-12-14
M
a
rk Ab
r
a
h
am
Fix return
v
a
lues
o
f
frame
-
reading functions
commit
|
commitdiff
|
tree
2017-12-14
Mark Abraham
M
a
ke AVX
-
512
CMake detc
t
ion work
commit
|
commitdiff
|
tree
2017-12-14
Pau
l
Bauer
Remove PBC b
e
fore generati
n
g TPR
wi
t
h group sche
m
e
commit
|
commitdiff
|
tree
2017-12-14
Rolan
d
Schul
z
Sim
p
lify CMAP loop
commit
|
commitdiff
|
tree
2017-12-14
Erik Lindahl
Work arou
n
d AVX-512 issues in
g
cc-5
.
4 an
d
7
.
1
commit
|
commitdiff
|
tree
2017-12-12
Berk Hess
Check for large
ene
r
gy at first st
e
p
commit
|
commitdiff
|
tree
2017-12-12
Berk Hess
Avoid yelling about thread pinning twice
commit
|
commitdiff
|
tree
2017-12-11
Mark Abraham
L
eave NVML use off by de
f
a
u
lt
commit
|
commitdiff
|
tree
2017-12-11
Mark Abrah
a
m
Check for GPU detectio
n
support before detecting
commit
|
commitdiff
|
tree
2017-12-11
Ma
r
k Abr
a
ham
Avoid si
g
ned-ov
e
rflow
warning with gcc 7
commit
|
commitdiff
|
tree
2017-12-11
Mark Abraham
Remove SI
M
D shi
f
t opera
t
or
s
commit
|
commitdiff
|
tree
2017-12-10
B
erk H
e
ss
Remove SIMD
w
arning for A
M
D Zen
commit
|
commitdiff
|
tree
2017-12-10
Berk He
s
s
Tone down note a
b
out not pinning t
h
reads
commit
|
commitdiff
|
tree
2017-12-10
Szilá
r
d
P
áll
Dis
a
ble d
e
fault-on
NVML support in CMake
commit
|
commitdiff
|
tree
2017-12-07
R
oland Schu
l
z
Fix
C
+
+11 libra
r
y che
c
k
'
s th
r
e
ad dependency
commit
|
commitdiff
|
tree
2017-12-03
Berk Hess
Clear vsite velocities for simp
l
e in
t
egrators
commit
|
commitdiff
|
tree
2017-12-03
Mark Abraha
m
F
ix ff
t
5d pinning
commit
|
commitdiff
|
tree
2017-12-02
Berk He
s
s
Avoid assertion fa
i
l
ure in AWH
commit
|
commitdiff
|
tree
2017-11-29
Ber
k
Hess
C
h
ange
th
e
G
P
U SMT
cut-off to qu
a
d
r
atic
commit
|
commitdiff
|
tree
2017-11-27
Aleksei Iupinov
Do
not force
s
ep
a
rate PME rank t
o
recompute reciprocal
.
.
.
commit
|
commitdiff
|
tree
2017-11-27
Erik Lindahl
Test more AVX-512
F
i
nstructions
b
efor
e
enabling sup
p
o
r
t
commit
|
commitdiff
|
tree
2017-11-24
Erik L
i
ndahl
Detect AVX-512 FMA unit
s
to
choose bes
t
S
IMD
commit
|
commitdiff
|
tree
2017-11-24
Ber
k
Hess
Limit SMT with PME
o
n
GP
U
commit
|
commitdiff
|
tree
2017-11-20
V
iveca Linda
h
l
Ad
d
reading an
d
w
riting to AWH module
commit
|
commitdiff
|
tree
2017-11-20
Mark Abraham
Fix nightly matrix config
commit
|
commitdiff
|
tree
2017-11-19
Berk He
s
s
Add SIMD for AWH
commit
|
commitdiff
|
tree
2017-11-18
Magnus Lundborg
Ad
d
ed Magnus L
u
ndborg as
contributo
r
in the manual
.
commit
|
commitdiff
|
tree
2017-11-18
Al
e
ksei Iupin
o
v
Asynchronous
C
UDA transfers are asserted to al
w
ays
.
.
.
commit
|
commitdiff
|
tree
2017-11-10
R
o
l
and Schulz
R
e
vert "Use -mavx2 -mfm
a
i
n
stead o
f
-march wi
t
h AVX
2
"
commit
|
commitdiff
|
tree
2017-11-08
Roland Schulz
Fix scalar blend
commit
|
commitdiff
|
tree
2017-11-08
Mag
n
us
L
un
d
borg
Update to TN
G
v 1
.
8
.
1
commit
|
commitdiff
|
tree
2017-09-09
Berk Hess
A
v
o
i
d inf in SIMD d
o
uble
s
qrt(
)
commit
|
commitdiff
|
tree
2017-07-19
Mark Abraham
Improve CMake implementation f
o
r GMX_SI
M
D
commit
|
commitdiff
|
tree
2017-06-29
Te
e
m
u M
u
r
tola
Ge
n
erali
z
e
IForceProvide
r
commit
|
commitdiff
|
tree
2017-06-15
Szilárd
Páll
Allow dis
a
b
l
ing the explic
i
t
u
se of
CUDA texture
s
commit
|
commitdiff
|
tree
2017-06-14
Mark
Abraham
Simpli
f
y reporting fro
m
in
i
t_gpu
commit
|
commitdiff
|
tree
2017-06-13
Erik Lin
d
ahl
More
q
uote
s
commit
|
commitdiff
|
tree
2017-06-07
Vedran Miletić
Do
c
ume
n
t flo
a
ting-point ar
i
th
m
etic
commit
|
commitdiff
|
tree
2017-05-29
Szi
l
árd Páll
Q
uot
e
s
a
re c
o
ol,
t
y
po-free ones are even "c
o
o
ler"
commit
|
commitdiff
|
tree
2017-05-27
Mark Abraham
Quo
t
es from
G
ottingen w
o
rkshop
commit
|
commitdiff
|
tree
2017-05-14
B
erk
Hess
Fi
x
bugs
in d
o
uble Simd4
imple
m
entations
commit
|
commitdiff
|
tree
2017-03-19
Erik
Lindahl
Use OpenMP up
t
o 16 threads with AMD Ryzen
commit
|
commitdiff
|
tree
2017-03-19
Eri
k
Lindahl
128
-
bit AVX2 S
I
MD for AMD Ryz
e
n
commit
|
commitdiff
|
tree
2017-03-19
M
ark
Abraham
F
ix st
r
ing handling f
o
r gcc 7
commit
|
commitdiff
|
tree
2017-03-14
Erik Lin
d
ahl
Fix g
c
c compiles o
f
AVX-512 SIMD
commit
|
commitdiff
|
tree
2017-02-14
Mark
Abraham
F
i
x
handling of previous
vir
i
als
commit
|
commitdiff
|
tree
2017-02-10
Rol
a
nd Schu
l
z
Remove
d
u
pli
c
ate AVX512 gather de
f
i
ni
t
ions
commit
|
commitdiff
|
tree
2017-02-09
Mark Abr
a
ham
Remove EST_DISTR from sta
t
e
.
h
commit
|
commitdiff
|
tree
2017-02-09
Mark Abraham
Enhance warninp
commit
|
commitdiff
|
tree
2017-02-08
Rola
n
d
S
c
hulz
AVX512: U
s
e
d
o
uble-sized gather for p
a
irs
of
floa
t
s
commit
|
commitdiff
|
tree
2017-02-07
Mark Abraham
Introduced system preparat
i
on
secti
o
n to user guide
commit
|
commitdiff
|
tree
2017-02-03
David van der Spoel
Fixes SEGV in
gmx order
.
commit
|
commitdiff
|
tree
2017-01-11
Roland Schul
z
Tidy: mo
d
ernize-use-nullptr
commit
|
commitdiff
|
tree
2016-11-03
Roland
Schulz
S
upress ICC 16 on Windows false p
o
s
tives
commit
|
commitdiff
|
tree
2016-10-30
Teemu Murtola
Suppor
t
no
r
ma
l
izing values in KeyValueTree
commit
|
commitdiff
|
tree
2016-10-30
Rol
a
n
d Schulz
Replace qs
o
rt/bsearch
with std::so
r
t/
l
ower_boun
d
commit
|
commitdiff
|
tree
2016-10-11
M
ark
A
b
r
a
ham
Update for FFTW
3
.
3
.
5
commit
|
commitdiff
|
tree
2016-09-26
David van der Spoel
Fixe
s
i
ss
u
e with
R
elease buil
d
in correlatio
n
fun
c
tions
.
commit
|
commitdiff
|
tree
2016-09-18
Roland Schulz
F
i
x math-
t
e
s
t false
p
ositive
commit
|
commitdiff
|
tree
2016-09-18
R
oland Schu
l
z
Better optimized ICC rel
e
ase
f
l
ags
commit
|
commitdiff
|
tree
2016-09-12
Mar
k
Ab
r
a
h
am
P
reli
m
inary clean up of NVML c
o
de
commit
|
commitdiff
|
tree
2016-09-12
Berk
H
ess
Add const t
o
th
r
e
a
d-MPI fu
n
c
tion
s
commit
|
commitdiff
|
tree
2016-09-12
Ved
r
an Miletić
Document wallcycle
counte
r
s
and subcounter
s
commit
|
commitdiff
|
tree
2016-09-12
Tee
m
u Murto
l
a
Fix va
r
ious memory lea
k
s
commit
|
commitdiff
|
tree
2016-07-31
James Graham
Avoi
d
blank line in writing
index file
commit
|
commitdiff
|
tree
2016-07-30
Roland Schul
z
U
p
d
ate GCC version f
o
r reference build
commit
|
commitdiff
|
tree
2016-07-30
Ve
d
ran Mil
e
tić
Do
c
umen
t
gmx
_
cgsort_t and gmx_domdec_
s
ort_
t
s
tru
c
t
s
commit
|
commitdiff
|
tree
2016-07-08
Erik Lindahl
Update aff
i
nity ch
e
c
k
ing for Intel com
p
iler
commit
|
commitdiff
|
tree
2016-07-08
Szilárd Pá
l
l
Add PDF
metadata to the ma
n
ual
commit
|
commitdiff
|
tree
2016-07-07
Erik Lind
a
hl
Reduc
e
hwloc & cpuid te
s
t
requireme
n
ts
commit
|
commitdiff
|
tree
2016-07-07
T
e
emu Mur
t
ola
Change
h
andling fo
r
missing releng
d
o
c
s
commit
|
commitdiff
|
tree
2016-07-07
S
z
ilárd Páll
A
d
d use
r
gu
i
de
i
nfo
on CUD
A
app
l
ic
a
tion clocks
commit
|
commitdiff
|
tree
2016-07-07
Mark Abra
h
am
Fix build if libcuda is found but nvcc is not
commit
|
commitdiff
|
tree
2016-06-07
Semen Ye
s
ylevskyy
A
dded manual
s
ection abo
u
t
emb
e
dding proteins to
mem
b
ranes
.
commit
|
commitdiff
|
tree
2016-06-05
Szilárd Pál
l
Add support for CUDA CC 6
.
0/6
.
1
commit
|
commitdiff
|
tree
2016-06-03
Berk
H
ess
Hand
l
e partially fr
o
z
en and const
r
a
i
n
ed atoms
commit
|
commitdiff
|
tree
2016-06-02
S
zilá
r
d
Pál
l
Add env
.
var
.
t
o
enable O
p
enCL ca
c
hing
commit
|
commitdiff
|
tree
2016-06-02
S
z
ilárd
P
ál
l
Fix OpenCL bi
n
ary cache file name g
e
neration
commit
|
commitdiff
|
tree
2016-06-02
Rolan
d
Schulz
Fix ICC 16u3 build
commit
|
commitdiff
|
tree
2016-06-02
Patric
k
We
l
che
Ensure
I
M
D include dependenci
e
s wo
r
k
commit
|
commitdiff
|
tree
2016-05-29
Mark Ab
r
aham
Sim
p
lified and updated OpenCL compilatio
n
commit
|
commitdiff
|
tree
2016-05-08
Ber
k
Hess
Update mdrun
t
ermination info
commit
|
commitdiff
|
tree
2016-04-03
Berk Hess
Correc
t
n
r
df
f
or 1D/2D systems
commit
|
commitdiff
|
tree
2015-09-30
Roland Schulz
R
equire C++11
commit
|
commitdiff
|
tree
2015-08-13
Mark Abraham
Re-enab
l
e mult
i
-GP
U
s
u
pport in
O
penCL for
t
hread MPI
commit
|
commitdiff
|
tree
2015-07-05
B
erk Hess
Fix
D
D
D
LB s
t
ate
i
s
s
ue
commit
|
commitdiff
|
tree