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Change use of t_inpfile to std::vector
2018-06-07
Paul
Baue
r
C
h
a
n
ge u
s
e of t_i
n
pfile to s
t
d
::vector
commit
|
commitdiff
|
tree
2018-06-07
P
a
ul
B
auer
Remove mac
r
os in input file reading
commit
|
commitdiff
|
tree
2018-06-06
Ke
v
in Boyd
Added to PM
E
on GPU i
n
formation
i
n m
d
r
un performance
commit
|
commitdiff
|
tree
2018-03-12
Mark Abraham
Test gcc-6 and cu
d
a
-
9
.
0
commit
|
commitdiff
|
tree
2018-01-05
Erik Lindahl
Te
s
t
t
h
a
t nvcc/host compi
l
er combo works
commit
|
commitdiff
|
tree
2018-01-05
Erik Lindah
l
Make TNG writing work
w
i
th multiple identical ste
p
s
commit
|
commitdiff
|
tree
2018-01-05
E
rik Lindahl
Add AVX_512
a
nd
KNC
sy
m
bols
to FF
T
W SIMD test
commit
|
commitdiff
|
tree
2018-01-05
M
a
rk Abraham
Remove FindCU
D
A
f
ro
m
s
o
u
rce
t
ar
b
all
commit
|
commitdiff
|
tree
2018-01-03
Mar
k
A
braham
Add cool q
u
ote
commit
|
commitdiff
|
tree
2018-01-03
Erik Lindahl
Fix complexity for
large
e
x
clusion order
s
commit
|
commitdiff
|
tree
2018-01-03
Mark
Abraham
Fix
d
uplica
t
e
w
a
rning
commit
|
commitdiff
|
tree
2018-01-03
Erik Li
n
dahl
Don't allow
multiple
e
n
e
rg
y
groups f
o
r GPU runs
commit
|
commitdiff
|
tree
2018-01-02
Erik Lin
d
ahl
Document r
e
q
uir
e
d
p
ositi
o
n r
e
s
trai
n
t
files
commit
|
commitdiff
|
tree
2018-01-02
Er
i
k L
i
n
d
ahl
Al
l
ow empty lines i
n
hdb f
i
le
s
commit
|
commitdiff
|
tree
2018-01-02
M
ar
k
Abrah
a
m
Fi
x
membed by c
a
l
ling the proper mtop finali
z
ati
o
n
.
.
.
commit
|
commitdiff
|
tree
2018-01-01
Erik Li
n
dahl
Cla
r
ify XTC er
r
or mes
s
age
commit
|
commitdiff
|
tree
2017-12-29
Mark Abraham
Sepa
r
ate canDetect
G
pus and findGpus fut
h
er, and fix
.
.
.
commit
|
commitdiff
|
tree
2017-12-28
Rolan
d
Schulz
Replace GMX_ALIGNED wit
h
al
i
gnas a
n
d SIMD
a
li
g
n
ment
.
.
.
commit
|
commitdiff
|
tree
2017-12-20
Carste
n
Kutzn
e
r
Destruct
M
DModule
s
/force pro
v
iders prior to calling
.
.
.
commit
|
commitdiff
|
tree
2017-12-20
Aleksei Iupinov
Re
m
ov
e
potentially wron
g
"
per user
r
e
q
uest" no
t
e from
.
.
.
commit
|
commitdiff
|
tree
2017-12-15
Rolan
d
Schulz
R
emove incorrect/m
i
sl
e
a
d
i
ng OpenMP
m
essage
commit
|
commitdiff
|
tree
2017-12-15
Rolan
d
Sc
h
ulz
Revert "Use t
a
ble Ewald for Sk
y
lake"
commit
|
commitdiff
|
tree
2017-12-15
Mar
k
Abr
a
h
a
m
Make OpenC
L
implemen
t
ation
o
f gpu_
u
tils tests confor
m
commit
|
commitdiff
|
tree
2017-12-14
Mark Abraham
Avoid con
f
u
si
n
g
m
e
s
s
age
a
t end
o
f non-dynamical
runs
commit
|
commitdiff
|
tree
2017-12-14
M
a
rk
Abraham
Fix return values of fr
a
me-re
a
d
i
ng funct
i
o
ns
commit
|
commitdiff
|
tree
2017-12-14
Mark
A
braham
Make AVX-512 CMake detction work
commit
|
commitdiff
|
tree
2017-12-14
P
a
ul Bau
e
r
Remov
e
PBC before generating
T
P
R
with
g
r
oup sche
m
e
commit
|
commitdiff
|
tree
2017-12-14
Ro
l
and Schu
l
z
Simplify CMAP loop
commit
|
commitdiff
|
tree
2017-12-14
Erik Lindahl
Work around
A
VX-512 issues in gcc-5
.
4 and
7
.
1
commit
|
commitdiff
|
tree
2017-12-12
Erik Lin
d
ahl
D
ocument
e
d
powe
r
spect
r
um t
o
gmx velacc
commit
|
commitdiff
|
tree
2017-12-12
B
e
r
k Hess
Check for large energy at first ste
p
commit
|
commitdiff
|
tree
2017-12-12
B
e
r
k He
s
s
Avoid
yell
i
ng ab
o
ut thread
p
inning tw
i
c
e
commit
|
commitdiff
|
tree
2017-12-11
Mark
A
b
raha
m
Lea
v
e NV
M
L u
s
e
o
ff by
d
efault
commit
|
commitdiff
|
tree
2017-12-11
Mark Abraham
Chec
k
for GPU
d
et
e
c
t
ion
support before
d
e
tecting
commit
|
commitdiff
|
tree
2017-12-11
Mark Abrah
a
m
Avoi
d
signed-overflow warni
n
g
w
ith
gcc
7
commit
|
commitdiff
|
tree
2017-12-11
Mark A
b
r
aham
Re
m
ove SIMD s
h
ift operato
r
s
commit
|
commitdiff
|
tree
2017-12-10
Berk Hess
Remove SIMD warning for AMD Ze
n
commit
|
commitdiff
|
tree
2017-12-10
B
erk Hess
Tone do
w
n n
o
t
e about
not pinni
n
g thre
a
ds
commit
|
commitdiff
|
tree
2017-12-10
Szilárd Páll
Disable default-on NV
M
L suppo
r
t in CMake
commit
|
commitdiff
|
tree
2017-12-07
Roland Schulz
Fi
x
C++11 li
b
ra
r
y
check's thread d
e
pendency
commit
|
commitdiff
|
tree
2017-12-03
Berk Hess
C
l
e
ar vsite velo
c
ities f
o
r
s
imple i
n
tegrato
r
s
commit
|
commitdiff
|
tree
2017-12-03
Mark Abrah
a
m
Fix fft5d pinning
commit
|
commitdiff
|
tree
2017-12-02
Berk Hess
A
void ass
e
rtion failure
in
A
WH
commit
|
commitdiff
|
tree
2017-11-29
Berk
H
ess
C
h
ange the GPU S
M
T cut-off to quadratic
commit
|
commitdiff
|
tree
2017-11-28
Erik Lin
d
ahl
Fix AVX-512 SIMD test for C
commit
|
commitdiff
|
tree
2017-11-27
Aleksei Iupinov
D
o no
t
force separate PME rank to recompute
r
eciprocal
.
.
.
commit
|
commitdiff
|
tree
2017-11-27
E
rik Lindahl
Test more AVX-512F in
s
tr
u
ctions before
e
na
b
ling suppor
t
commit
|
commitdiff
|
tree
2017-11-24
Erik
L
in
d
ahl
Detect AVX
-
5
1
2 FMA units to choos
e
be
s
t
SIMD
commit
|
commitdiff
|
tree
2017-11-24
B
erk Hess
L
imit SM
T
with PME
on G
P
U
commit
|
commitdiff
|
tree
2017-11-20
Vi
v
eca
L
i
n
d
a
h
l
Add reading
a
nd
w
r
i
ting
t
o AWH modu
l
e
commit
|
commitdiff
|
tree
2017-11-20
Mar
k
Abraham
F
i
x
n
ightl
y
matrix config
commit
|
commitdiff
|
tree
2017-11-19
B
e
r
k
Hess
A
dd SIMD for AWH
commit
|
commitdiff
|
tree
2017-11-18
Magnus Lund
b
org
Added Magnus Lundborg as contributor in
t
h
e
m
anual
.
commit
|
commitdiff
|
tree
2017-11-18
Aleksei I
u
pinov
Asynchronous CUDA transfers are asserted t
o
always
.
.
.
commit
|
commitdiff
|
tree
2017-11-10
Ro
l
an
d
Sc
h
ulz
Re
v
ert "Use -mavx
2
-mfma ins
t
e
ad of -ma
r
ch with AVX2"
commit
|
commitdiff
|
tree
2017-11-08
R
olan
d
Schul
z
F
ix scal
a
r b
l
e
nd
commit
|
commitdiff
|
tree
2017-11-08
Magnus Lundborg
Update to TNG v
1
.
8
.
1
commit
|
commitdiff
|
tree
2017-09-09
Berk Hess
A
voi
d
inf in SIMD do
u
ble sqrt()
commit
|
commitdiff
|
tree
2017-07-19
M
ark
Abrah
a
m
I
mprove CM
a
ke
im
p
lementation f
o
r GMX_SI
M
D
commit
|
commitdiff
|
tree
2017-06-29
Teemu
M
urto
l
a
Gener
a
lize
I
ForceProvider
commit
|
commitdiff
|
tree
2017-06-15
Szilárd Páll
Allow disabling th
e
explicit use of CUDA textures
commit
|
commitdiff
|
tree
2017-06-14
Mark A
b
rah
a
m
S
implify re
p
orting from init_gpu
commit
|
commitdiff
|
tree
2017-06-13
Erik
L
i
ndahl
Mor
e
quot
e
s
commit
|
commitdiff
|
tree
2017-06-07
Ve
d
ran
Milet
i
ć
D
ocu
m
ent floati
n
g-point
ar
i
thmetic
commit
|
commitdiff
|
tree
2017-05-29
Szilárd
P
ál
l
Q
u
otes are coo
l
,
typo-
f
ree ones
a
r
e
eve
n
"cooler"
commit
|
commitdiff
|
tree
2017-05-27
Mar
k
Abra
h
am
Quotes from
Gottingen workshop
commit
|
commitdiff
|
tree
2017-05-14
Berk Hess
Fix bugs in doub
l
e Simd4 imple
m
entations
commit
|
commitdiff
|
tree
2017-03-19
Erik L
i
ndahl
U
s
e OpenMP up to 16 threads with AMD R
y
zen
commit
|
commitdiff
|
tree
2017-03-19
Erik Lindahl
128
-
b
i
t
AVX2 SIMD for
AMD
R
yzen
commit
|
commitdiff
|
tree
2017-03-19
Mark Abra
h
am
Fix string handling f
o
r
gcc 7
commit
|
commitdiff
|
tree
2017-03-14
Eri
k
Lindahl
Fix gcc co
m
piles of AVX-512 SIM
D
commit
|
commitdiff
|
tree
2017-02-14
M
a
rk Abr
a
h
am
Fix handl
i
ng of previous virial
s
commit
|
commitdiff
|
tree
2017-02-10
Roland
S
c
hulz
R
emove duplicate
AVX
5
12 ga
t
her defini
t
ions
commit
|
commitdiff
|
tree
2017-02-09
Erik L
i
ndahl
Wor
k
arou
n
d
f
alse xlc-13
.
1
.
5
bu
g
i
n SIMD te
s
t
commit
|
commitdiff
|
tree
2017-02-09
Mark Abr
a
ham
Rem
o
ve EST_DISTR from
state
.
h
commit
|
commitdiff
|
tree
2017-02-09
Mar
k
Abraham
E
n
h
ance warninp
commit
|
commitdiff
|
tree
2017-02-08
R
o
land Schulz
A
VX512:
U
se doubl
e
-sized gather for pairs of floats
commit
|
commitdiff
|
tree
2017-02-07
Ma
r
k Abraham
I
n
troduced
system prepar
a
ti
o
n section to user gui
d
e
commit
|
commitdiff
|
tree
2017-02-03
Dav
i
d van der S
p
oel
Fixes SEGV in gmx
order
.
commit
|
commitdiff
|
tree
2017-01-11
Ro
l
a
n
d
Schulz
T
i
dy: modernize-use
-
nullptr
commit
|
commitdiff
|
tree
2016-11-03
Ro
l
and
S
ch
u
lz
Supres
s
I
CC 16
o
n Window
s
fa
l
se pos
t
ives
commit
|
commitdiff
|
tree
2016-10-30
Teemu Murto
l
a
Supp
o
rt
n
ormalizing val
u
e
s
i
n
KeyValueTree
commit
|
commitdiff
|
tree
2016-10-30
R
o
land
Sc
h
ulz
Replace qsort/bsearch with std::sort/
l
ower_bound
commit
|
commitdiff
|
tree
2016-10-11
Mark Abraham
Upd
a
te fo
r
FFTW
3
.
3
.
5
commit
|
commitdiff
|
tree
2016-09-26
D
avid van der Spoel
Fixes
issu
e
with Rel
e
ase build i
n
corre
l
ation fun
c
tions
.
commit
|
commitdiff
|
tree
2016-09-18
Roland
Schulz
Fix math-test false positi
v
e
commit
|
commitdiff
|
tree
2016-09-18
R
o
l
and
Schulz
Bet
t
er optimized ICC
release flags
commit
|
commitdiff
|
tree
2016-09-12
Mark
A
braham
Preliminary clean up o
f
NVML code
commit
|
commitdiff
|
tree
2016-09-12
Berk Hess
Ad
d
c
onst to
t
hread-MPI fu
n
c
t
ions
commit
|
commitdiff
|
tree
2016-09-12
V
edr
a
n Miletić
Document wallcycle counte
r
s a
n
d subcounters
commit
|
commitdiff
|
tree
2016-09-12
Teemu Murtol
a
Fix
vari
o
us memory leaks
commit
|
commitdiff
|
tree
2016-07-31
Jame
s
G
r
aham
Avoid blank line in writing
i
nd
e
x
file
commit
|
commitdiff
|
tree
2016-07-30
Roland
S
chulz
U
p
date GCC v
e
rsion for reference build
commit
|
commitdiff
|
tree
2016-07-30
V
edran Miletić
Document gmx_
c
gsort_t a
n
d gmx_d
o
mdec_sort_t s
t
ructs
commit
|
commitdiff
|
tree
2016-07-09
E
rik Lin
d
a
hl
Preve
n
t fragile
use cases of checkpoint appending
commit
|
commitdiff
|
tree
2016-07-08
Er
i
k L
i
ndahl
Update affinity
c
hecking for Intel
compiler
commit
|
commitdiff
|
tree
2016-07-08
Erik L
i
ndahl
W
o
rk arou
n
d compiler iss
u
e with r
a
n
dom
t
e
st
commit
|
commitdiff
|
tree
2016-07-08
Szilárd
Páll
Add PDF
metadata to the manual
commit
|
commitdiff
|
tree
2016-07-07
Erik Lindahl
Reduc
e
hwloc & cpuid te
s
t requi
r
ements
commit
|
commitdiff
|
tree
2016-07-07
Teemu Murtola
Change handlin
g
for missing relen
g
docs
commit
|
commitdiff
|
tree
next