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Disable default-on NVML support in CMake
2017-12-10
Szilárd Páll
D
isable
default-
o
n NVML s
u
pport in CMake
commit
|
commitdiff
|
tree
2017-12-07
Roland
S
chulz
F
i
x C++11
l
ibrary check'
s
thread
dependency
commit
|
commitdiff
|
tree
2017-12-03
Berk Hess
C
l
ear vsite velocities for
sim
p
l
e i
n
tegrators
commit
|
commitdiff
|
tree
2017-12-03
M
a
r
k Abraham
F
ix f
f
t5
d
pinning
commit
|
commitdiff
|
tree
2017-12-02
Berk Hes
s
Avoid as
s
ertio
n
fai
l
ure in AWH
commit
|
commitdiff
|
tree
2017-11-29
Be
r
k
H
e
ss
Change the GPU SMT
cut-off to quadratic
commit
|
commitdiff
|
tree
2017-11-28
Erik Lindahl
F
i
x
AVX-512
S
I
M
D test for C
commit
|
commitdiff
|
tree
2017-11-27
Aleksei I
u
pi
n
ov
Do not for
c
e separ
a
te PME rank to re
c
o
m
pute reciprocal
.
.
.
commit
|
commitdiff
|
tree
2017-11-27
Erik Lindahl
T
e
st more AVX-512F instructions b
e
f
o
r
e
enabling suppo
r
t
commit
|
commitdiff
|
tree
2017-11-24
Erik Lindahl
Detect AVX-512 F
M
A
units to choose best SI
M
D
commit
|
commitdiff
|
tree
2017-11-24
Berk He
s
s
Li
m
it
S
MT
with PME on GPU
commit
|
commitdiff
|
tree
2017-11-20
Viveca
Lindahl
Add rea
d
ing
an
d
w
r
iting t
o
AWH m
o
dule
commit
|
commitdiff
|
tree
2017-11-20
Mark
A
br
a
ham
Fix nightly
mat
r
i
x
config
commit
|
commitdiff
|
tree
2017-11-19
Berk
Hess
Add SI
M
D for AWH
commit
|
commitdiff
|
tree
2017-11-18
Magnus Lu
n
dbor
g
Added Magnu
s
Lun
d
bo
r
g as
c
o
ntributo
r
i
n the man
u
al
.
commit
|
commitdiff
|
tree
2017-11-18
Ale
k
sei I
u
pinov
Asynchr
o
nous CU
D
A
t
ransfers
are a
s
serted t
o
a
lw
a
ys
.
.
.
commit
|
commitdiff
|
tree
2017-11-10
Roland Schul
z
Rever
t
"Use
-
m
a
vx2 -mfma instead of -march with AVX2"
commit
|
commitdiff
|
tree
2017-11-08
Rol
a
nd Schulz
Fix sc
a
l
a
r blend
commit
|
commitdiff
|
tree
2017-11-08
M
agnu
s
Lundborg
Updat
e
to TNG
v 1
.
8
.
1
commit
|
commitdiff
|
tree
2017-09-09
B
erk Hes
s
Avoid inf
in SIMD double sqrt()
commit
|
commitdiff
|
tree
2017-07-19
Mark
A
br
a
ham
Improve CMake imp
l
ementation fo
r
GMX_SIMD
commit
|
commitdiff
|
tree
2017-06-29
Teem
u
M
urtola
Gener
a
l
i
ze IForcePr
o
vider
commit
|
commitdiff
|
tree
2017-06-15
Szil
á
rd Pál
l
Allow disabling the
e
x
plicit
us
e
of CUD
A
t
e
xtur
e
s
commit
|
commitdiff
|
tree
2017-06-14
Mar
k
A
b
raham
S
impl
i
fy reporting from
i
nit_gpu
commit
|
commitdiff
|
tree
2017-06-13
E
r
i
k
Lind
a
hl
Mor
e
quote
s
commit
|
commitdiff
|
tree
2017-06-07
Vedran
M
ile
t
ić
Document fl
o
atin
g
-
p
oint arithme
t
i
c
commit
|
commitdiff
|
tree
2017-05-29
Szilárd
Páll
Qu
o
tes are cool, typo-f
r
ee ones are even "cooler"
commit
|
commitdiff
|
tree
2017-05-27
Mark
A
b
r
a
h
am
Q
u
o
tes from
G
o
t
tingen wo
r
k
sh
o
p
commit
|
commitdiff
|
tree
2017-05-14
Berk
He
s
s
Fi
x
b
u
gs in
d
oubl
e
Simd4 i
m
p
l
ementation
s
commit
|
commitdiff
|
tree
2017-03-19
Erik Lindahl
Use
Op
e
nM
P
up to 16
threads
w
ith
A
MD Ryzen
commit
|
commitdiff
|
tree
2017-03-19
Erik Lin
d
a
h
l
1
28-bi
t
AVX2
SIMD for AMD R
y
z
e
n
commit
|
commitdiff
|
tree
2017-03-19
Mark Ab
r
aham
Fix
st
r
ing handling
for gc
c
7
commit
|
commitdiff
|
tree
2017-03-14
Erik Lindahl
Fix gcc compiles of AVX-512 SIMD
commit
|
commitdiff
|
tree
2017-02-14
Mark Abra
h
am
F
ix
handling of previo
u
s
virials
commit
|
commitdiff
|
tree
2017-02-10
Roland Schulz
Remove du
p
l
icate A
V
X512
gather definitions
commit
|
commitdiff
|
tree
2017-02-09
Erik Lindahl
Work around false x
l
c-13
.
1
.
5 bug
in S
I
M
D test
commit
|
commitdiff
|
tree
2017-02-09
Mark Abraham
Remove E
S
T_DISTR fr
o
m state
.
h
commit
|
commitdiff
|
tree
2017-02-09
Mark Abraham
E
n
hance warn
i
np
commit
|
commitdiff
|
tree
2017-02-08
Rol
a
nd Schulz
A
VX512:
Use double-sized
g
a
t
h
er fo
r
pairs of f
l
o
ats
commit
|
commitdiff
|
tree
2017-02-07
M
ark Abraha
m
Introduc
e
d
s
y
st
e
m prep
a
r
a
tion secti
o
n to user guid
e
commit
|
commitdiff
|
tree
2017-02-03
D
avid van der
S
poel
Fixes SEGV in
g
mx or
d
er
.
commit
|
commitdiff
|
tree
2017-01-11
Roland Sc
h
ul
z
T
idy: m
o
d
e
r
n
ize-use-nullptr
commit
|
commitdiff
|
tree
2016-11-03
Roland Schulz
Supres
s
ICC 16 on Windows false
p
ostives
commit
|
commitdiff
|
tree
2016-10-30
Teemu Murtola
Support
normalizing values
in KeyVa
l
ue
T
ree
commit
|
commitdiff
|
tree
2016-10-30
Rol
a
nd Sch
u
lz
Replace
qsort/bsearch with s
t
d::sort/
l
ower_bound
commit
|
commitdiff
|
tree
2016-10-11
M
a
rk Ab
r
aham
Update for FFTW 3
.
3
.
5
commit
|
commitdiff
|
tree
2016-09-26
David van der Spoel
Fixes is
s
ue wit
h
Release build in correlation f
u
nctions
.
commit
|
commitdiff
|
tree
2016-09-18
Roland Schulz
Fix math-
t
est
false positive
commit
|
commitdiff
|
tree
2016-09-18
Roland Schul
z
Better optimiz
e
d I
C
C release fla
g
s
commit
|
commitdiff
|
tree
2016-09-12
Mark Abraham
Preliminary c
l
ean
u
p of N
V
ML code
commit
|
commitdiff
|
tree
2016-09-12
Berk Hess
Add
const to
t
h
re
a
d-M
P
I
fu
n
c
t
ions
commit
|
commitdiff
|
tree
2016-09-12
Vedra
n
M
iletić
Documen
t
wallcycle c
o
unt
e
rs and s
u
bcounter
s
commit
|
commitdiff
|
tree
2016-09-12
T
eemu M
u
rt
o
l
a
Fix variou
s
memory leaks
commit
|
commitdiff
|
tree
2016-07-31
James Graham
Avoid bl
a
nk l
i
ne
in writing i
n
dex
f
ile
commit
|
commitdiff
|
tree
2016-07-30
Roland Sch
u
lz
U
p
d
ate GCC
versi
o
n for reference build
commit
|
commitdiff
|
tree
2016-07-30
Vedran Mile
t
ić
Docu
m
ent gmx_c
g
sort
_
t
and gmx_domdec_sort_t st
r
u
cts
commit
|
commitdiff
|
tree
2016-07-09
Erik Linda
h
l
Pr
e
vent fra
g
ile use cases of che
c
kpoint a
p
pending
commit
|
commitdiff
|
tree
2016-07-08
Erik Lin
d
a
hl
Update
a
ffinity checking fo
r
Intel compil
e
r
commit
|
commitdiff
|
tree
2016-07-08
Erik
L
i
ndahl
Work around comp
i
ler issue
w
ith ra
n
dom test
commit
|
commitdiff
|
tree
2016-07-08
Szilárd
P
á
l
l
A
d
d PDF metadata to the manua
l
commit
|
commitdiff
|
tree
2016-07-07
Erik Lindah
l
R
educ
e
hwloc & cpuid test
r
equire
m
e
n
ts
commit
|
commitdiff
|
tree
2016-07-07
Teem
u
Murtola
C
h
a
nge ha
n
dling f
o
r
missing
rel
e
ng docs
commit
|
commitdiff
|
tree
2016-07-07
Szilárd
P
áll
Add user gui
d
e info on CUDA
appli
c
ation clocks
commit
|
commitdiff
|
tree
2016-07-07
Mark
A
braham
Fix build
if libcud
a
is found but nvcc is not
commit
|
commitdiff
|
tree
2016-06-07
Semen Ye
s
ylevsk
y
y
Adde
d
m
anual se
c
t
i
on about embedding proteins
t
o membra
n
e
s
.
commit
|
commitdiff
|
tree
2016-06-05
Szilárd P
á
ll
Add su
p
port for CUD
A
CC 6
.
0/6
.
1
commit
|
commitdiff
|
tree
2016-06-03
Ber
k
H
e
ss
Handle partiall
y
frozen and
c
o
nstrained atoms
commit
|
commitdiff
|
tree
2016-06-02
Sz
i
lá
r
d Páll
Add
e
n
v
.
v
a
r
.
to
e
nable Open
C
L caching
commit
|
commitdiff
|
tree
2016-06-02
Szil
á
rd Páll
Fix OpenCL binar
y
c
a
ch
e
file name generation
commit
|
commitdiff
|
tree
2016-06-02
Roland Schulz
Fix ICC 16u3 build
commit
|
commitdiff
|
tree
2016-06-02
Patr
i
c
k
We
l
che
Ensure IMD includ
e
dependencie
s
work
commit
|
commitdiff
|
tree
2016-05-29
Mark Abraham
Simplified and upda
t
ed OpenCL compilation
commit
|
commitdiff
|
tree
2016-05-23
Be
r
k
H
ess
Fix bug in v-rescale thermostat
&
r
eplica exchang
e
commit
|
commitdiff
|
tree
2016-05-10
Erik
L
in
d
ahl
Fixed large
f
ile iss
u
e
on 32-bit platforms
commit
|
commitdiff
|
tree
2016-05-08
Berk Hess
Update mdr
u
n
t
e
rmination inf
o
commit
|
commitdiff
|
tree
2016-04-03
Berk Hes
s
Cor
r
ect nr
d
f for
1
D/2D systems
commit
|
commitdiff
|
tree
2015-12-24
Erik L
i
ndahl
Extended SIMD, implementation for
IBM Power7
/
8
V
SX
commit
|
commitdiff
|
tree
2015-12-21
Erik Lindahl
Extend
e
d SIM
D
, i
m
plementation for BlueGe
n
e
/
Q
commit
|
commitdiff
|
tree
2015-12-21
Eri
k
Li
n
d
a
h
l
Ext
e
nded S
I
MD implementation
f
or 256-bit AVX and AVX2
commit
|
commitdiff
|
tree
2015-12-16
Er
i
k Lin
d
ahl
Next-generation SIMD modu
l
e, reference im
p
lemen
t
ation
commit
|
commitdiff
|
tree
2015-10-30
E
r
ik
Lin
d
ahl
Break
d
epe
n
d
ence of
gro
u
p
k
e
rne
l
s on simd mo
d
ule
commit
|
commitdiff
|
tree
2015-09-30
Ro
l
and
Schulz
Require
C++11
commit
|
commitdiff
|
tree
2015-08-13
M
a
r
k
Abraha
m
Re-e
n
able multi-
G
PU support in
O
penCL for thread M
P
I
commit
|
commitdiff
|
tree
2015-08-05
Erik Lindahl
Fix PGI compiler flag
commit
|
commitdiff
|
tree
2015-07-27
Erik Lindahl
Moved a
d
dit
i
onal gmxlib sourc
e
s to C++
commit
|
commitdiff
|
tree
2015-07-26
Mark Ab
r
aham
Convert
some
m
drun utility code to
C
++
commit
|
commitdiff
|
tree
2015-07-26
Er
i
k Lindahl
Mer
g
e branch
release-5-1
commit
|
commitdiff
|
tree
2015-07-07
Erik Linda
h
l
Move Q
M
MM source to C++
commit
|
commitdiff
|
tree
2015-07-05
B
erk Hess
Fix
DD
DLB state issue
commit
|
commitdiff
|
tree
2015-06-27
E
rik Lindahl
Fix si
n
gle-prec
.
sof
t
co
r
e
i
ss
u
e in 4
.
6 b
r
anch
commit
|
commitdiff
|
tree
2015-02-20
Erik
Lindahl
Famous quote from
C
o
l
leen
M
cCullough
commit
|
commitdiff
|
tree
2015-02-20
E
r
ik Lindahl
Added two pop-culture quotes fr
o
m Andy Warhol
.
commit
|
commitdiff
|
tree
2014-09-20
Er
i
k Lindah
l
Fix R
e
lWith
D
ebInfo n
a
me bugs, and use full optimizat
i
on
.
commit
|
commitdiff
|
tree
2014-09-02
Erik Lindahl
Fixed s
t
r
i
n
g var exp
a
nsion in CM
a
ke due to CMP0053
commit
|
commitdiff
|
tree
2014-08-10
Er
i
k
Lin
d
ahl
Make inter
n
a
l BLAS/LAPA
C
K
m
ess
a
ges
less noisy
commit
|
commitdiff
|
tree
2014-07-28
R
o
land Schulz
Add uni
t
test for random/Three
f
r
y
commit
|
commitdiff
|
tree
2014-07-27
Er
i
k Lind
a
h
l
F
i
x selection o
f
xtc groups not starting a
t
i
n
dex 0
commit
|
commitdiff
|
tree
2014-07-11
Eri
k
Lindahl
Make AVX2 check more rob
u
st
commit
|
commitdiff
|
tree
2014-06-24
Erik Lindahl
Fixed recent bug with disp
.
corr
.
an
d
vdw
t
ype=shift
commit
|
commitdiff
|
tree
2014-06-23
Erik Lindahl
Enable termin
u
s
-
specifi
c
a
tom
t
ranslatio
n
commit
|
commitdiff
|
tree
next