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Allow empty lines in hdb files
2018-01-02
Erik Lindahl
Allow empty
l
ines in hdb files
commit
|
commitdiff
|
tree
2018-01-02
Mark A
b
raham
F
i
x membed by c
a
llin
g
the proper mtop final
i
z
a
tion
.
.
.
commit
|
commitdiff
|
tree
2018-01-01
Erik L
i
nd
a
hl
Cl
a
rify XTC error message
commit
|
commitdiff
|
tree
2017-12-29
Mark
Abraha
m
Separate ca
n
D
e
t
e
ctGp
u
s
a
nd findGpus futher
,
a
n
d
f
i
x
.
.
.
commit
|
commitdiff
|
tree
2017-12-28
Roland Schulz
Rep
l
a
c
e
G
MX_ALIGNED with alignas and SIMD
a
lig
n
m
ent
.
.
.
commit
|
commitdiff
|
tree
2017-12-20
A
leksei Iupinov
R
e
move
potent
i
a
lly
wrong "
p
er
u
ser requ
e
st" note from
.
.
.
commit
|
commitdiff
|
tree
2017-12-15
R
o
land Schulz
Rem
o
ve inco
r
rect/misleading Ope
n
MP
message
commit
|
commitdiff
|
tree
2017-12-15
Roland Schulz
Revert "Use tabl
e
Ewald
f
or Skylake"
commit
|
commitdiff
|
tree
2017-12-15
M
ark Abraham
M
a
k
e OpenCL implementation of
g
pu_u
t
ils tes
t
s confo
r
m
commit
|
commitdiff
|
tree
2017-12-14
Mar
k
Abraham
Avoid confus
i
ng message a
t
end of non-dynami
c
a
l
runs
commit
|
commitdiff
|
tree
2017-12-14
Mark Abr
a
ham
Fix return values of frame-r
e
a
d
ing functions
commit
|
commitdiff
|
tree
2017-12-14
Mark Abraham
Make AVX-512
C
Ma
k
e detction wo
r
k
commit
|
commitdiff
|
tree
2017-12-14
Paul Bauer
Remove PBC before generating TPR wi
t
h grou
p
sch
e
m
e
commit
|
commitdiff
|
tree
2017-12-14
Roland Schulz
Simplify CMAP loop
commit
|
commitdiff
|
tree
2017-12-14
Erik Lin
d
ahl
Work around AVX-512 issues in gcc-5
.
4 and 7
.
1
commit
|
commitdiff
|
tree
2017-12-12
Erik Lindahl
Documented power
spect
r
u
m to gmx velacc
commit
|
commitdiff
|
tree
2017-12-12
Berk Hess
C
heck for la
r
ge energy at
f
irs
t
s
t
ep
commit
|
commitdiff
|
tree
2017-12-12
Ber
k
Hess
Avoid yelling abou
t
t
h
read pinn
i
n
g
tw
i
ce
commit
|
commitdiff
|
tree
2017-12-11
Mar
k
A
b
r
aham
Leave NVML use off
by default
commit
|
commitdiff
|
tree
2017-12-11
Ma
r
k A
b
raham
C
heck for GPU
d
etect
i
on support befor
e
detec
t
ing
commit
|
commitdiff
|
tree
2017-12-11
Mark A
b
ra
h
am
Avoid sig
n
ed-overflo
w
w
a
rning with gcc 7
commit
|
commitdiff
|
tree
2017-12-11
Mark
A
braham
Rem
o
ve
S
IMD
shift opera
t
ors
commit
|
commitdiff
|
tree
2017-12-10
Berk Hess
Remove SIMD
warn
i
ng fo
r
AMD Zen
commit
|
commitdiff
|
tree
2017-12-10
Berk Hess
Tone down no
t
e
ab
o
ut no
t
pinning thr
e
ads
commit
|
commitdiff
|
tree
2017-12-10
Szilárd Páll
D
isabl
e
default-on
NVM
L
support in CMake
commit
|
commitdiff
|
tree
2017-12-07
Roland Schulz
Fix
C++11 library check's th
r
ead d
e
p
e
n
d
en
c
y
commit
|
commitdiff
|
tree
2017-12-03
Berk He
s
s
Clear vs
i
t
e
velocities for simp
l
e integrators
commit
|
commitdiff
|
tree
2017-12-03
Mark Ab
r
a
h
am
Fix ff
t
5d pinning
commit
|
commitdiff
|
tree
2017-12-02
B
e
rk Hess
Av
o
id a
s
sertio
n
failure in AWH
commit
|
commitdiff
|
tree
2017-11-29
Berk He
s
s
Change the GPU SM
T
cut-off to qu
a
dra
t
ic
commit
|
commitdiff
|
tree
2017-11-28
Er
i
k Lindahl
Fix AVX
-
512
S
IMD
test for C
commit
|
commitdiff
|
tree
2017-11-27
Aleksei
Iupi
n
o
v
Do
not for
c
e separa
t
e
P
M
E rank to recompute
r
eciproca
l
.
.
.
commit
|
commitdiff
|
tree
2017-11-27
Erik Lindahl
Test more
AVX-5
1
2F
instructions b
e
fore enabling support
commit
|
commitdiff
|
tree
2017-11-24
Erik Lin
d
ahl
Detect
AVX-512
FMA units to ch
o
o
s
e best SIMD
commit
|
commitdiff
|
tree
2017-11-24
Berk
Hess
Limit S
M
T
with PME on GPU
commit
|
commitdiff
|
tree
2017-11-20
Vi
v
eca Lindahl
Add r
e
a
d
ing and writing to AWH module
commit
|
commitdiff
|
tree
2017-11-20
Mark Ab
r
a
ham
F
i
x
nigh
t
l
y matrix
config
commit
|
commitdiff
|
tree
2017-11-19
Berk
Hess
Add SIMD for AWH
commit
|
commitdiff
|
tree
2017-11-18
Magnus
L
undborg
Add
e
d Magnus Lun
d
borg as
contributor in the ma
n
u
al
.
commit
|
commitdiff
|
tree
2017-11-18
Aleksei I
u
pinov
Asynch
r
on
o
us CUDA
transfers are as
s
erted
t
o
a
l
w
ays
.
.
.
commit
|
commitdiff
|
tree
2017-11-10
Roland Schulz
Re
v
ert "Use -m
a
vx2 -mfma instead of -m
a
rch with
AVX2"
commit
|
commitdiff
|
tree
2017-11-08
Rolan
d
S
c
hulz
Fix scalar blend
commit
|
commitdiff
|
tree
2017-11-08
Magnus Lundborg
Update to TNG v 1
.
8
.
1
commit
|
commitdiff
|
tree
2017-09-09
Ber
k
Hess
Avoid in
f
in
S
IM
D
d
o
uble s
q
rt()
commit
|
commitdiff
|
tree
2017-07-19
Mark Abraha
m
Impr
o
ve CMake implementation for GM
X
_SI
M
D
commit
|
commitdiff
|
tree
2017-06-29
Teem
u
Murtola
Ge
n
eralize IForceProvider
commit
|
commitdiff
|
tree
2017-06-15
Szi
l
árd Pá
l
l
Allow d
i
sabling the explicit use of
CU
D
A textures
commit
|
commitdiff
|
tree
2017-06-14
Mark Abraham
Simp
l
ify reporting from init_gpu
commit
|
commitdiff
|
tree
2017-06-13
E
r
ik
L
indahl
More quotes
commit
|
commitdiff
|
tree
2017-06-07
Vedran Milet
i
ć
Docu
m
e
n
t
floating-point arithmetic
commit
|
commitdiff
|
tree
2017-05-29
Szi
l
ár
d
Páll
Quotes are cool, typo-free ones
are even "cooler"
commit
|
commitdiff
|
tree
2017-05-27
Mark Abr
a
h
am
Quot
e
s from Gottingen workshop
commit
|
commitdiff
|
tree
2017-05-14
B
e
rk Hess
Fix bugs in double Simd4 impl
e
mentatio
n
s
commit
|
commitdiff
|
tree
2017-03-19
Erik Lindah
l
Use
OpenMP up to 16 threads with
A
M
D Ryz
e
n
commit
|
commitdiff
|
tree
2017-03-19
Erik Lind
a
hl
128-bit AVX2 SIMD for AMD Ryzen
commit
|
commitdiff
|
tree
2017-03-19
Mark A
b
r
aham
F
ix
s
t
ring han
d
ling fo
r
gcc 7
commit
|
commitdiff
|
tree
2017-03-14
Erik Lindahl
Fix
g
cc compiles of
A
VX-512 SIMD
commit
|
commitdiff
|
tree
2017-02-14
Mark
A
bra
h
am
Fix handling of previous virials
commit
|
commitdiff
|
tree
2017-02-10
R
oland Sch
u
lz
Remove duplic
a
te
A
VX
5
12 gather defi
n
i
t
i
ons
commit
|
commitdiff
|
tree
2017-02-09
Erik Lindah
l
Work around false xlc-1
3
.
1
.
5 bug in SI
M
D t
e
st
commit
|
commitdiff
|
tree
2017-02-09
Mark Abrah
a
m
Rem
o
ve
E
ST_DISTR
f
rom state
.
h
commit
|
commitdiff
|
tree
2017-02-09
M
ar
k
Abraham
Enhance w
a
rn
i
np
commit
|
commitdiff
|
tree
2017-02-08
Rola
n
d
Sch
u
l
z
AV
X
512: Use double-si
z
ed gather for
p
air
s
of fl
o
ats
commit
|
commitdiff
|
tree
2017-02-07
Mark Abraham
Introduced system
p
r
epara
t
ion section to user guide
commit
|
commitdiff
|
tree
2017-02-03
David van der Sp
o
el
Fixes SEGV in gmx orde
r
.
commit
|
commitdiff
|
tree
2017-01-11
Roland Schulz
T
idy: modernize-
u
s
e
-
nullp
t
r
commit
|
commitdiff
|
tree
2016-11-03
Roland
Schulz
Supress ICC 16 on Windows false postives
commit
|
commitdiff
|
tree
2016-10-30
Teemu M
u
r
tola
Support nor
m
alizing va
l
ues in
K
ey
V
alueTree
commit
|
commitdiff
|
tree
2016-10-30
Rolan
d
Schulz
Replace
qsort
/
bsearch with
std::sort/lower_bou
n
d
commit
|
commitdiff
|
tree
2016-10-11
Mar
k
Abraha
m
Update for FFTW
3
.
3
.
5
commit
|
commitdiff
|
tree
2016-09-26
David van d
e
r Spo
e
l
Fixes is
s
ue with Release buil
d
in c
o
rrelation functions
.
commit
|
commitdiff
|
tree
2016-09-18
Roland Schulz
Fi
x
math-te
s
t
false po
s
itive
commit
|
commitdiff
|
tree
2016-09-18
R
o
lan
d
Schulz
Better
op
t
imi
z
ed ICC rel
e
ase
fla
g
s
commit
|
commitdiff
|
tree
2016-09-12
Ma
r
k Abraham
Prel
i
m
inary
c
l
ean up of NVML code
commit
|
commitdiff
|
tree
2016-09-12
Berk Hess
A
d
d co
n
st to th
r
ead-MPI functio
n
s
commit
|
commitdiff
|
tree
2016-09-12
Ve
d
ran Miletić
Document wallc
y
cl
e
c
o
unters an
d
subco
u
nters
commit
|
commitdiff
|
tree
2016-09-12
Teem
u
Murtola
Fix va
r
ious memory
le
a
ks
commit
|
commitdiff
|
tree
2016-07-31
James Graham
Av
o
id blank
line in writing i
n
dex
f
ile
commit
|
commitdiff
|
tree
2016-07-30
Rolan
d
Schulz
Upd
a
te GCC version for reference build
commit
|
commitdiff
|
tree
2016-07-30
Vedran
M
iletić
Document gmx_cgsort
_
t and gmx
_
domdec
_
so
r
t_t struc
t
s
commit
|
commitdiff
|
tree
2016-07-09
Erik Lindahl
Prevent fragi
l
e use cases of checkpoint ap
p
en
d
ing
commit
|
commitdiff
|
tree
2016-07-08
Er
i
k Lindahl
U
pdate
affin
i
ty check
i
n
g
for
I
ntel
c
ompiler
commit
|
commitdiff
|
tree
2016-07-08
Erik Lindahl
Work aro
u
n
d
c
o
mpil
e
r iss
u
e with random test
commit
|
commitdiff
|
tree
2016-07-08
Szilárd Páll
Add PDF metadata t
o
the manu
a
l
commit
|
commitdiff
|
tree
2016-07-07
E
rik
Lindahl
Reduce h
w
lo
c
&
c
puid tes
t
requirements
commit
|
commitdiff
|
tree
2016-07-07
Te
e
mu
M
urtola
Change handl
i
ng fo
r
missing releng
d
ocs
commit
|
commitdiff
|
tree
2016-07-07
S
zilá
r
d
Páll
A
dd
user
guide info on CUDA appl
i
c
ation clo
c
ks
commit
|
commitdiff
|
tree
2016-07-07
Mark Abraha
m
F
i
x bu
i
ld i
f
libcuda is fo
u
nd but nvcc i
s
n
o
t
commit
|
commitdiff
|
tree
2016-06-07
Sem
e
n
Yes
y
le
v
skyy
Adde
d
ma
n
ual secti
o
n
a
bout em
b
edding
p
roteins to membranes
.
commit
|
commitdiff
|
tree
2016-06-05
Szi
l
árd Páll
Add s
u
p
port
fo
r
CUDA CC 6
.
0/6
.
1
commit
|
commitdiff
|
tree
2016-06-03
Berk Hess
Handl
e
part
i
ally frozen an
d
constra
i
n
ed atoms
commit
|
commitdiff
|
tree
2016-06-02
Sz
i
lár
d
Páll
Add
env
.
v
ar
.
to ena
b
le OpenCL caching
commit
|
commitdiff
|
tree
2016-06-02
Szilárd Páll
F
ix OpenCL binary cache file name generation
commit
|
commitdiff
|
tree
2016-06-02
Roland Schulz
Fix ICC 16u
3
build
commit
|
commitdiff
|
tree
2016-06-02
Patri
c
k
Welche
Ens
u
re IMD include depend
e
ncies work
commit
|
commitdiff
|
tree
2016-05-29
Mark Abraham
Simplified and updat
e
d Op
e
nCL compilation
commit
|
commitdiff
|
tree
2016-05-23
Berk H
e
ss
Fix bug
i
n v-rescale th
e
rmostat & replica exchange
commit
|
commitdiff
|
tree
2016-05-10
Erik Lin
d
a
hl
Fixe
d
lar
g
e
file issue
o
n
32-bit
p
l
at
f
orms
commit
|
commitdiff
|
tree
2016-05-08
B
erk Hess
Update mdrun t
e
rm
i
nation in
f
o
commit
|
commitdiff
|
tree
2016-04-03
Berk Hess
C
o
rrect n
r
d
f
f
o
r 1D/2D systems
commit
|
commitdiff
|
tree
next