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Check for large energy at first step
2017-12-12
Berk Hess
Check for larg
e
e
n
ergy at first ste
p
commit
|
commitdiff
|
tree
2017-12-12
Berk H
e
ss
Avoid y
e
lling
ab
o
ut
t
h
r
ead
p
inning t
w
ice
commit
|
commitdiff
|
tree
2017-12-11
Mark Abraham
Leave
N
VML us
e
off b
y
default
commit
|
commitdiff
|
tree
2017-12-11
M
a
rk
Abraham
Ch
e
ck for GP
U
detection s
u
pport befo
r
e
d
etecting
commit
|
commitdiff
|
tree
2017-12-11
Mark
A
bra
h
am
Avoid signed
-
overflow warning w
i
th
gcc 7
commit
|
commitdiff
|
tree
2017-12-11
Mark Abraham
Remov
e
SIMD shift operators
commit
|
commitdiff
|
tree
2017-12-10
Berk Hess
Remove SI
M
D warn
i
ng for AMD Zen
commit
|
commitdiff
|
tree
2017-12-10
B
erk H
e
ss
Tone
down no
t
e a
b
out not pi
n
n
i
ng threads
commit
|
commitdiff
|
tree
2017-12-10
Szilárd
P
á
ll
Disable default-
o
n N
V
ML support in CMake
commit
|
commitdiff
|
tree
2017-12-07
R
oland Schu
l
z
Fi
x
C++11 libra
r
y
check's thread
dep
e
nde
n
cy
commit
|
commitdiff
|
tree
2017-12-03
Berk H
e
ss
Cl
e
a
r
vsite velo
c
it
i
es for
simple in
t
egrat
o
r
s
commit
|
commitdiff
|
tree
2017-12-03
Mark A
b
raha
m
Fix fft5d pinning
commit
|
commitdiff
|
tree
2017-12-02
B
e
rk Hess
Av
o
id assertion
f
ailure i
n
AWH
commit
|
commitdiff
|
tree
2017-11-29
Berk H
e
ss
Change
t
he
G
PU SMT cut-off t
o
quadratic
commit
|
commitdiff
|
tree
2017-11-27
A
leksei
Iupinov
Do not f
o
rce separa
t
e PME rank to
r
ecompute
r
eci
p
rocal
.
.
.
commit
|
commitdiff
|
tree
2017-11-27
Erik Lindah
l
Test more
A
V
X
-5
1
2
F instru
c
tions
b
ef
o
re en
a
bl
i
ng support
commit
|
commitdiff
|
tree
2017-11-24
Erik L
i
ndahl
Detec
t
AVX-512
F
MA
u
nits to choos
e
best SI
M
D
commit
|
commitdiff
|
tree
2017-11-24
Ber
k
H
ess
Limit
S
MT wit
h
PME on GPU
commit
|
commitdiff
|
tree
2017-11-20
Viveca Lindahl
Add reading a
n
d writ
i
n
g
t
o
AWH
mod
u
le
commit
|
commitdiff
|
tree
2017-11-20
Ma
r
k
Abrah
a
m
F
ix nig
h
tly matrix config
commit
|
commitdiff
|
tree
2017-11-19
Berk Hess
A
dd SIMD for
A
WH
commit
|
commitdiff
|
tree
2017-11-18
Magnus Lundb
o
rg
Ad
d
ed Magnus Lund
b
o
r
g
as cont
r
ibutor in
the manual
.
commit
|
commitdiff
|
tree
2017-11-18
Alek
s
ei Iup
i
n
ov
Asy
n
chr
o
nous CUDA tran
s
fers
a
re asserted
to
a
lwa
y
s
.
.
.
commit
|
commitdiff
|
tree
2017-11-10
Rolan
d
Schulz
Rever
t
"Use -mavx2 -
m
f
ma instead o
f
-march with AVX2"
commit
|
commitdiff
|
tree
2017-11-08
Rola
n
d Schulz
Fi
x
sca
l
a
r
b
l
en
d
commit
|
commitdiff
|
tree
2017-11-08
Magnus Lundborg
Updat
e
to TNG v
1
.
8
.
1
commit
|
commitdiff
|
tree
2017-09-09
Berk Hess
Avoid i
n
f in SIMD do
u
ble sqrt()
commit
|
commitdiff
|
tree
2017-07-19
Mark Abraham
Improv
e
CMake implementation for GM
X
_SIMD
commit
|
commitdiff
|
tree
2017-06-29
Te
e
mu
Murtola
G
e
ner
a
l
i
z
e
I
ForceProvider
commit
|
commitdiff
|
tree
2017-06-15
Szil
á
rd
P
á
ll
Allow
disa
b
ling the exp
l
ici
t
use of CUDA textures
commit
|
commitdiff
|
tree
2017-06-14
Mark Abra
h
am
Simplify
repor
t
ing from init_g
p
u
commit
|
commitdiff
|
tree
2017-06-13
Erik Lindahl
More quote
s
commit
|
commitdiff
|
tree
2017-06-07
Vedra
n
Mile
t
ić
Do
c
ument floating-point arit
h
m
e
tic
commit
|
commitdiff
|
tree
2017-05-29
Szilárd Páll
Quot
e
s are cool, typo-free ones are even "cooler
"
commit
|
commitdiff
|
tree
2017-05-27
Mark
A
b
raham
Quotes
from Gotting
e
n work
s
hop
commit
|
commitdiff
|
tree
2017-05-14
B
e
r
k
Hess
Fix
b
ugs in dou
b
le Si
m
d4 i
m
plem
e
ntat
i
ons
commit
|
commitdiff
|
tree
2017-03-19
Erik L
i
nda
h
l
Use OpenM
P
u
p
t
o 16 threads
w
i
t
h AMD
Ryzen
commit
|
commitdiff
|
tree
2017-03-19
Er
i
k Lindahl
128
-
b
i
t AVX2 SIMD for
A
MD
R
yzen
commit
|
commitdiff
|
tree
2017-03-19
Mark Abraham
Fix
string handling
f
or
gcc
7
commit
|
commitdiff
|
tree
2017-03-14
E
rik Lin
d
a
hl
Fix gcc
c
ompiles o
f
AVX-512 SIMD
commit
|
commitdiff
|
tree
2017-02-14
Ma
r
k
A
br
a
ham
Fix handling o
f
pr
e
vio
u
s virials
commit
|
commitdiff
|
tree
2017-02-10
Rola
n
d Schulz
Remove duplicate AVX512 gather
definit
i
ons
commit
|
commitdiff
|
tree
2017-02-09
M
ark Ab
r
aham
Rem
o
ve EST
_
DISTR f
r
om state
.
h
commit
|
commitdiff
|
tree
2017-02-09
Mark Abr
a
h
am
Enhance warninp
commit
|
commitdiff
|
tree
2017-02-08
Roland Schul
z
AVX512: U
s
e double-sized gath
e
r for
p
airs
o
f fl
o
a
t
s
commit
|
commitdiff
|
tree
2017-02-07
Mark Abra
h
am
Introduce
d
syste
m
pr
e
paration sec
t
i
o
n
t
o u
s
er guide
commit
|
commitdiff
|
tree
2017-02-03
David van der Spoel
Fi
x
es SEGV in gmx
order
.
commit
|
commitdiff
|
tree
2017-01-11
Roland
S
chulz
Tidy: moder
n
ize-use-null
p
tr
commit
|
commitdiff
|
tree
2016-11-03
Roland Schulz
Supress ICC 16
o
n W
i
ndows
f
a
lse po
s
tives
commit
|
commitdiff
|
tree
2016-10-30
Teemu
M
urtola
Su
p
port norma
l
izing values in KeyValueTree
commit
|
commitdiff
|
tree
2016-10-30
Roland
S
ch
u
l
z
Re
p
lace qsort/bsearch with std::sort/lower_bound
commit
|
commitdiff
|
tree
2016-10-11
Mark Abraham
Update
for
FFTW
3
.
3
.
5
commit
|
commitdiff
|
tree
2016-09-26
D
avid van der Spoel
Fixes issue with Re
l
ea
s
e build
in
c
o
rrelati
o
n
functi
o
ns
.
commit
|
commitdiff
|
tree
2016-09-18
R
oland Schulz
Fix math-test false posit
i
ve
commit
|
commitdiff
|
tree
2016-09-18
Roland Schulz
Better
o
pti
m
ize
d
ICC relea
s
e fl
a
g
s
commit
|
commitdiff
|
tree
2016-09-12
Mark Abraha
m
Pr
e
l
i
mi
n
ary clean up of NVML code
commit
|
commitdiff
|
tree
2016-09-12
Berk Hess
Add const to thre
a
d-MPI functi
o
ns
commit
|
commitdiff
|
tree
2016-09-12
Vedran Miletić
Docume
n
t
w
allcycle counters and subcoun
t
ers
commit
|
commitdiff
|
tree
2016-09-12
Te
e
mu Murtola
Fix
v
ario
u
s me
m
ory leaks
commit
|
commitdiff
|
tree
2016-07-31
James
G
raham
Avoid
bl
a
nk
line in wr
i
ting index fi
l
e
commit
|
commitdiff
|
tree
2016-07-30
Rolan
d
S
c
h
u
lz
Update GCC vers
i
on
f
or reference build
commit
|
commitdiff
|
tree
2016-07-30
Vedra
n
M
i
letić
Docume
n
t gmx_cgs
o
rt_t
a
nd gmx_d
o
mdec_sort_
t
str
u
c
t
s
commit
|
commitdiff
|
tree
2016-07-08
Er
i
k Lindahl
Update affinity check
i
ng for I
n
tel com
p
iler
commit
|
commitdiff
|
tree
2016-07-08
S
z
ilárd
P
áll
Add PDF metadat
a
t
o
t
h
e manual
commit
|
commitdiff
|
tree
2016-07-07
Erik Lindahl
Reduce hw
l
o
c & cpu
i
d
test
r
equirements
commit
|
commitdiff
|
tree
2016-07-07
Teemu Murtola
Ch
a
nge h
a
ndli
n
g for
m
i
s
si
n
g releng docs
commit
|
commitdiff
|
tree
2016-07-07
Szilárd Páll
Add use
r
g
u
ide info on CUDA applicat
i
on clocks
commit
|
commitdiff
|
tree
2016-07-07
Mark Abraham
Fix
b
uild
i
f libc
u
d
a
is found but nvcc is
n
ot
commit
|
commitdiff
|
tree
2016-06-07
Semen Yesylevskyy
A
d
ded manual section
about em
b
edding protei
n
s to membranes
.
commit
|
commitdiff
|
tree
2016-06-05
S
z
il
á
rd Páll
Add
su
p
p
o
rt for C
U
DA
C
C 6
.
0/6
.
1
commit
|
commitdiff
|
tree
2016-06-03
Ber
k
Hess
Ha
n
dle part
i
a
l
ly
f
r
ozen and cons
t
ra
i
ned
a
t
oms
commit
|
commitdiff
|
tree
2016-06-02
Szilárd Páll
Add e
n
v
.
var
.
to e
n
able Ope
n
CL cachi
n
g
commit
|
commitdiff
|
tree
2016-06-02
Szilárd Páll
F
ix Open
C
L binary cach
e
file name
g
enera
t
ion
commit
|
commitdiff
|
tree
2016-06-02
Roland Schulz
Fix ICC 16u3 build
commit
|
commitdiff
|
tree
2016-06-02
Patric
k
W
e
lch
e
En
s
u
r
e IM
D
incl
u
de dependencies wo
r
k
commit
|
commitdiff
|
tree
2016-05-29
M
ark
A
braham
Simp
l
ifie
d
and updated
Op
e
nCL comp
i
lation
commit
|
commitdiff
|
tree
2016-05-08
Berk Hess
U
pdat
e
mdrun term
i
n
ation info
commit
|
commitdiff
|
tree
2016-04-03
B
e
rk
H
ess
Corre
c
t nrdf
f
or
1
D/2
D
systems
commit
|
commitdiff
|
tree
2015-09-30
Roland Schulz
R
e
quire C
+
+11
commit
|
commitdiff
|
tree
2015-08-13
M
a
rk
A
braham
R
e
-
e
n
able multi-GPU
supp
o
rt i
n
OpenC
L
for thread
M
PI
commit
|
commitdiff
|
tree
2015-07-05
Berk
H
ess
Fix DD D
L
B state is
s
ue
commit
|
commitdiff
|
tree