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Work around broken Apple compilers in Mac OS 10.15
2019-11-06
Erik
Li
n
dahl
Work aroun
d
brok
e
n Appl
e
compilers in Mac OS 10
.
15
commit
|
commitdiff
|
tree
2019-09-03
E
r
ik Lind
a
h
l
Fix C
P
U detection and SIM
D
on modern Ma
c
/cmake
c
o
mbos
commit
|
commitdiff
|
tree
2018-12-31
Szilárd Páll
Add
C
U
DA CC 7
.
5 (Turin
g
)
support with n
v
cc
commit
|
commitdiff
|
tree
2018-12-27
Paul Bauer
Do
c
ument OpenCL tim
e
r is
s
ue
.
commit
|
commitdiff
|
tree
2018-10-31
Paul Bauer
Add equation
numb
e
rs in reference manua
l
commit
|
commitdiff
|
tree
2018-09-30
Bernhard M
.
Wie
d
emann
Do
not gather C
P
U, use
r
a
n
d host in
f
o
a
b
o
ut the build
.
.
.
commit
|
commitdiff
|
tree
2018-08-14
Erik Lindahl
Fix SIMD an
y
Tr
u
e
bug, and add
better un
i
t te
s
t
commit
|
commitdiff
|
tree
2018-08-06
Kevin B
o
yd
Fix gmx
solvate to
p
ology
u
pdating
commit
|
commitdiff
|
tree
2018-08-04
Kevin B
o
yd
Support hw
l
o
c
2
.
x
.
x
commit
|
commitdiff
|
tree
2018-07-30
Szilárd
Páll
Improve t
h
e robus
t
nes
s
of the nvcc CMake
c
h
e
ck
commit
|
commitdiff
|
tree
2018-07-30
Szilárd Páll
Fix nvcc
h
ost compiler check triggering
commit
|
commitdiff
|
tree
2018-06-07
Paul Ba
u
er
Change use of t_inpfile to std::vector
commit
|
commitdiff
|
tree
2018-06-07
Pa
u
l
Bauer
Remove macros in input
fi
l
e reading
commit
|
commitdiff
|
tree
2018-06-06
Kevi
n
Bo
y
d
A
d
ded to PME on GP
U
informati
o
n in mdrun performan
c
e
commit
|
commitdiff
|
tree
2018-06-06
Viv
e
c
a
Lind
a
hl
Make
s
ure that th
e
value of awh
-
nsamples-upd
a
te is
.
.
.
commit
|
commitdiff
|
tree
2018-06-06
E
r
i
k Linda
h
l
Use default CMa
k
e path v
a
riables
commit
|
commitdiff
|
tree
2018-06-06
Pau
l
Bauer
F
i
x
P
QR file output
commit
|
commitdiff
|
tree
2018-06-06
E
r
ik Lindahl
Bump
GMX
_
BUILD_OWN_FFTW to
3
.
3
.
8
to avoid
bu
g
s
commit
|
commitdiff
|
tree
2018-06-05
M
ark Abraham
F
i
x
ed enemat when
.
ed
r
h
ad no matching en
e
rgy groups
commit
|
commitdiff
|
tree
2018-06-05
Mark Abraham
Improved docs for gm
x
mindist -pi
commit
|
commitdiff
|
tree
2018-03-12
Mark Abr
a
ham
Test gcc-6 and
c
uda-9
.
0
commit
|
commitdiff
|
tree
2018-01-05
Erik
Linda
h
l
Test that
n
vcc/
h
os
t
comp
i
l
e
r
combo
works
commit
|
commitdiff
|
tree
2018-01-05
Er
i
k Lindahl
Make TNG wri
t
i
ng wor
k
with m
u
l
ti
p
le identica
l
ste
p
s
commit
|
commitdiff
|
tree
2018-01-05
Erik
L
i
n
d
a
hl
Ad
d
AVX_512 and KNC symbols to FFTW SIMD test
commit
|
commitdiff
|
tree
2018-01-05
Mark Abra
h
am
Rem
o
ve
FindCUDA from source
t
arb
a
ll
commit
|
commitdiff
|
tree
2018-01-03
M
a
rk
A
b
r
aham
Add c
o
o
l
quote
commit
|
commitdiff
|
tree
2018-01-03
Erik Li
n
dahl
F
ix complexity for large
exclusion orders
commit
|
commitdiff
|
tree
2018-01-03
Mark A
b
raham
Fix
duplicate warning
commit
|
commitdiff
|
tree
2018-01-03
Erik L
i
ndahl
Don't all
o
w
m
ultiple en
e
r
gy groups for G
P
U run
s
commit
|
commitdiff
|
tree
2018-01-02
Erik Lindahl
Document required position restraint
files
commit
|
commitdiff
|
tree
2018-01-02
Eri
k
Lindahl
A
l
lo
w
e
m
pty lines in hdb files
commit
|
commitdiff
|
tree
2018-01-02
M
ark Abr
a
ham
Fix membe
d
by
c
a
l
l
ing the pro
p
er m
t
op finalization
.
.
.
commit
|
commitdiff
|
tree
2018-01-01
E
r
ik Li
n
dah
l
Cl
a
rify
XTC
e
r
r
or message
commit
|
commitdiff
|
tree
2017-12-29
M
a
rk Abraham
S
e
parate
c
anDe
t
ectGpus
a
nd fin
d
Gpus futher, and fix
.
.
.
commit
|
commitdiff
|
tree
2017-12-28
Ro
l
and
Schulz
R
e
place GMX_ALIGNED with alignas and SIMD
a
lign
m
ent
.
.
.
commit
|
commitdiff
|
tree
2017-12-20
Carsten Kutzner
Dest
r
uct MDModul
e
s/
f
orce p
r
oviders p
r
ior to ca
l
l
i
ng
.
.
.
commit
|
commitdiff
|
tree
2017-12-20
Aleksei Iupinov
Remove
potentiall
y
w
r
ong "p
e
r
user request"
n
ote
f
rom
.
.
.
commit
|
commitdiff
|
tree
2017-12-15
Rol
a
nd
Schulz
Remove inc
o
rrect/misl
e
ad
i
ng O
p
enM
P
messag
e
commit
|
commitdiff
|
tree
2017-12-15
Rolan
d
S
chulz
R
e
v
e
r
t "Use tab
l
e Ewald for Skylake
"
commit
|
commitdiff
|
tree
2017-12-15
Mark Abr
a
ham
Make Open
C
L imp
l
ementat
i
on of gpu
_
utils tests confor
m
commit
|
commitdiff
|
tree
2017-12-14
Mar
k
Abraham
Avoi
d
confusing
message at end of non
-
d
y
namical runs
commit
|
commitdiff
|
tree
2017-12-14
M
a
rk A
b
r
a
ham
Fix
r
eturn values
o
f frame
-
re
a
ding fu
n
ct
i
ons
commit
|
commitdiff
|
tree
2017-12-14
Mark Abraham
Mak
e
AV
X
-512
C
M
a
ke detcti
o
n work
commit
|
commitdiff
|
tree
2017-12-14
P
a
ul Bauer
Remo
v
e
PBC befo
r
e
generat
i
ng
T
PR with grou
p
scheme
commit
|
commitdiff
|
tree
2017-12-14
Rola
n
d Schulz
Simplify CMAP loop
commit
|
commitdiff
|
tree
2017-12-14
Erik Lindah
l
Work
around AVX-512 issues in g
c
c-5
.
4
and 7
.
1
commit
|
commitdiff
|
tree
2017-12-12
E
rik Lin
d
a
hl
Document
e
d power spectrum to gmx v
e
lacc
commit
|
commitdiff
|
tree
2017-12-12
Be
r
k Hess
Check for large
e
n
ergy at
first
step
commit
|
commitdiff
|
tree
2017-12-12
Berk Hess
Avoid yelling about
t
hread
p
inning twi
c
e
commit
|
commitdiff
|
tree
2017-12-11
Mark Abraham
Leave NVML use off by defau
l
t
commit
|
commitdiff
|
tree
2017-12-11
Mark
Abrah
a
m
Che
c
k
f
or
G
P
U detection support befor
e
detectin
g
commit
|
commitdiff
|
tree
2017-12-11
Mark Abraha
m
Avoid signed-overflow warning with gcc 7
commit
|
commitdiff
|
tree
2017-12-11
Mark Ab
r
a
h
am
R
e
m
ove SIMD shift o
p
e
rat
o
rs
commit
|
commitdiff
|
tree
2017-12-10
Berk H
e
ss
Rem
o
ve SIMD warning
f
or AMD Ze
n
commit
|
commitdiff
|
tree
2017-12-10
Berk H
e
ss
Tone d
o
wn
n
ote
a
bou
t
not pinnin
g
thr
e
ads
commit
|
commitdiff
|
tree
2017-12-10
Szilárd Páll
Dis
a
bl
e
defaul
t
-on NVML support in CMake
commit
|
commitdiff
|
tree
2017-12-07
Ro
l
and Schulz
Fix C++11
l
ibrary
ch
e
ck
'
s thread de
p
endency
commit
|
commitdiff
|
tree
2017-12-03
Berk
Hess
Clea
r
vsite veloci
t
ies
f
o
r sim
p
le int
e
gr
a
tors
commit
|
commitdiff
|
tree
2017-12-03
M
ar
k
Abr
a
ham
F
i
x fft5d pinni
n
g
commit
|
commitdiff
|
tree
2017-12-02
Berk Hess
Avoid assertion failure in AW
H
commit
|
commitdiff
|
tree
2017-11-29
Berk Hess
Change the GPU SMT cut-off to
q
u
a
d
rat
i
c
commit
|
commitdiff
|
tree
2017-11-28
Erik Lindahl
Fix
A
VX-512
S
IMD te
s
t
for
C
commit
|
commitdiff
|
tree
2017-11-27
Aleksei Iupinov
D
o not force separate PM
E
rank
t
o recompute re
c
iproca
l
.
.
.
commit
|
commitdiff
|
tree
2017-11-27
Er
i
k
Lind
a
hl
Test mo
r
e AVX
-
512F i
n
structio
n
s
before enabling s
u
pport
commit
|
commitdiff
|
tree
2017-11-24
Erik Lindahl
Detec
t
A
VX-512
F
MA un
i
ts to
c
hoose bes
t
SIM
D
commit
|
commitdiff
|
tree
2017-11-24
Berk Hess
Limit SMT with PME on GP
U
commit
|
commitdiff
|
tree
2017-11-20
Viveca Lind
a
hl
Add reading
a
nd w
r
iting to AWH
module
commit
|
commitdiff
|
tree
2017-11-20
M
ark Abraham
F
ix nightly ma
t
r
i
x
conf
i
g
commit
|
commitdiff
|
tree
2017-11-19
Ber
k
Hess
A
d
d SIMD
for AWH
commit
|
commitdiff
|
tree
2017-11-18
M
a
g
nus Lund
b
org
Added
Magnus Lundb
o
r
g
as contributor in th
e
m
a
nual
.
commit
|
commitdiff
|
tree
2017-11-18
Aleksei Iupinov
Asy
n
chronou
s
CUDA transfers
are
assert
e
d to always
.
.
.
commit
|
commitdiff
|
tree
2017-11-10
Roland Schulz
Revert "Use -mavx2 -mfma
instead of -mar
c
h wi
t
h AVX2
"
commit
|
commitdiff
|
tree
2017-11-08
Roland Schulz
Fi
x
s
c
alar
b
le
n
d
commit
|
commitdiff
|
tree
2017-11-08
Magnus L
u
ndborg
U
p
d
ate to TN
G
v 1
.
8
.
1
commit
|
commitdiff
|
tree
2017-09-09
Berk Hess
Avoid inf in SIMD d
o
u
ble
s
q
r
t()
commit
|
commitdiff
|
tree
2017-07-19
Mark A
b
raham
Improve
C
M
ake implementation for
G
MX_SIMD
commit
|
commitdiff
|
tree
2017-06-29
Teemu Murtola
Genera
l
i
z
e IForceProvider
commit
|
commitdiff
|
tree
2017-06-15
Szil
á
rd Páll
Allo
w
disabl
i
n
g
the explicit
use
of CU
D
A tex
t
u
r
es
commit
|
commitdiff
|
tree
2017-06-14
M
a
rk Abraham
Simplify re
p
orting
f
rom
i
nit_gpu
commit
|
commitdiff
|
tree
2017-06-13
Erik Lindahl
More quotes
commit
|
commitdiff
|
tree
2017-06-07
Vedran Miletić
Docume
n
t
floating-po
i
nt arithmeti
c
commit
|
commitdiff
|
tree
2017-05-29
Szilár
d
Páll
Quot
e
s
a
re cool, typo-free ones are even "c
o
o
l
er"
commit
|
commitdiff
|
tree
2017-05-27
Mark Ab
r
aham
Quo
t
es from Gott
i
n
g
en workshop
commit
|
commitdiff
|
tree
2017-05-14
Berk He
s
s
Fix bug
s
in double
Sim
d
4 imp
l
ementation
s
commit
|
commitdiff
|
tree
2017-03-19
Erik Lindahl
Use
Open
M
P
u
p to
16 threads with AMD R
y
zen
commit
|
commitdiff
|
tree
2017-03-19
Erik Lindah
l
128
-
bi
t
AVX2 S
I
MD for AMD Ry
z
en
commit
|
commitdiff
|
tree
2017-03-19
Mark Abra
h
am
Fix strin
g
handling for gcc 7
commit
|
commitdiff
|
tree
2017-03-14
Erik Lindahl
F
i
x gc
c
compiles o
f
A
V
X-5
1
2 SIMD
commit
|
commitdiff
|
tree
2017-02-14
Mark Ab
r
aham
Fix handling of previ
o
us virials
commit
|
commitdiff
|
tree
2017-02-10
Rolan
d
Schulz
Remove d
u
plicate
AVX512 gather definitions
commit
|
commitdiff
|
tree
2017-02-09
Erik
Lin
d
a
h
l
Work around false xlc-13
.
1
.
5 bug in SI
M
D test
commit
|
commitdiff
|
tree
2017-02-09
Mar
k
Abraham
R
e
move
E
S
T_DISTR from
s
t
at
e
.
h
commit
|
commitdiff
|
tree
2017-02-09
Mark Ab
r
a
h
a
m
Enh
a
n
c
e warn
i
n
p
commit
|
commitdiff
|
tree
2017-02-08
Roland Schulz
A
VX512: Use d
o
uble-sized
g
at
h
er f
o
r
p
airs of floats
commit
|
commitdiff
|
tree
2017-02-07
Mark
Abraham
Introduced
system preparat
i
o
n
section to user guide
commit
|
commitdiff
|
tree
2017-02-03
David v
a
n
der Spoel
Fixes SEGV in gmx order
.
commit
|
commitdiff
|
tree
2017-01-11
Ro
l
and Schu
l
z
Tidy: mo
d
ernize
-
us
e
-nullpt
r
commit
|
commitdiff
|
tree
2016-11-03
Rola
n
d Schulz
Supr
e
ss ICC 16 o
n
Wi
n
dows false
p
ostives
commit
|
commitdiff
|
tree
2016-10-30
Te
e
m
u
Murtola
Support nor
m
aliz
i
ng values in KeyValueT
r
e
e
commit
|
commitdiff
|
tree
2016-10-30
Roland Schulz
Replace qsort
/
b
sea
r
ch with std::sort/lo
w
er_bound
commit
|
commitdiff
|
tree
next