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Make multi-atom TPI reproducible
2018-03-06
Berk Hes
s
M
a
ke multi-atom
TPI r
e
p
r
odu
c
ib
l
e
commit
|
commitdiff
|
tree
2018-02-16
Alekse
i
Iupino
v
Fix P
M
E for lar
g
e systems with Fermi G
P
U
s
commit
|
commitdiff
|
tree
2018-02-15
Aleksei Iup
i
n
ov
Add the mi
s
sin
g
com
m
a
in
t
he quote
commit
|
commitdiff
|
tree
2018-02-08
Berk
H
e
s
s
Use SI
M
D bondeds wit
h
out per
t
urbed i
n
t
e
r
a
ctions
commit
|
commitdiff
|
tree
2018-02-06
Aleksei Iupin
o
v
Zero unused values to silence the wa
r
ning
commit
|
commitdiff
|
tree
2018-02-06
M
ark Abraham
Use isfin
i
te un
a
mb
i
guously
commit
|
commitdiff
|
tree
2018-01-03
Erik Lin
d
ahl
Remove d
u
pli
c
ation
s
i
n
G
MXLIB
s
earch paths
commit
|
commitdiff
|
tree
2017-12-27
Mark Abraham
Silence POWE
R
8 compiler
w
arnings
commit
|
commitdiff
|
tree
2017-12-21
Mark
A
brah
a
m
Vers
i
on 5
.
1
.
5
commit
|
commitdiff
|
tree
2017-12-20
A
l
e
ksei Iupinov
Set G
M
X_
G
PU_AUTO to FALSE wi
t
h G
M
X_G
P
U defined
commit
|
commitdiff
|
tree
2017-12-11
Mark Abraham
C
o
nsume any error produced dur
i
ng GPU de
t
ection
commit
|
commitdiff
|
tree
2017-12-08
Berk
H
ess
Ad
d
Viveca Lindahl
a
s
contributor
commit
|
commitdiff
|
tree
2017-12-03
B
erk Hess
Tig
h
ten
B-spline moduli si
n
gle precis
i
on test tol
e
rance
.
.
.
commit
|
commitdiff
|
tree
2017-11-28
Alek
s
ei I
u
pin
o
v
Replace
o
f pme
G
PU var
i
able
n
ame wit
h
pmeGpu
commit
|
commitdiff
|
tree
2017-11-28
S
z
ilárd Páll
Separate local GPU
N
B wait fro
m
emulation laun
c
h
commit
|
commitdiff
|
tree
2017-11-28
Szilárd Pá
l
l
Refactor GPU rolling
prune
launch
commit
|
commitdiff
|
tree
2017-11-27
A
l
eksei
Iupi
n
ov
Add tests f
o
r PME tuning and fi
x
mi
x
ed
PME mode with
.
.
.
commit
|
commitdiff
|
tree
2017-11-24
A
leksei I
u
pinov
D
estr
o
y
PME GPU
c
ontex
t
commit
|
commitdiff
|
tree
2017-11-24
Ale
k
sei Iu
p
in
o
v
Do not call
m
ixed CPU+GPU P
M
E mode "Hy
b
r
id
"
commit
|
commitdiff
|
tree
2017-11-24
Ber
k
Hess
D
i
sabled CUDA
timi
n
g
s
commit
|
commitdiff
|
tree
2017-11-24
Mark Abraham
S
epa
r
a
te m
a
nagement of GPU conte
x
ts from modules
commit
|
commitdiff
|
tree
2017-11-23
Szilárd
Páll
Move GPU FFT
/
gather launch after GPU nonbonde
d
s
commit
|
commitdiff
|
tree
2017-11-21
Aleksei Iupin
o
v
F
ix CUDA r
e
lease
build warning
commit
|
commitdiff
|
tree
2017-11-21
Alek
s
e
i
Iupinov
Fix pinned memo
r
y status checker tests
commit
|
commitdiff
|
tree
2017-11-20
Berk H
e
ss
Prevent
P
ME tuning excessive grid s
c
alin
g
commit
|
commitdiff
|
tree
2017-11-19
M
a
rk Abraham
Fix Find
C
UDA
.
cma
k
e for -Wundef
commit
|
commitdiff
|
tree
2017-11-17
Aleksei Iupi
n
ov
M
a
ke gpu_utils-test build with GMX_CLANG_CUDA
commit
|
commitdiff
|
tree
2017-10-31
Mark Abra
h
am
Update treatment of GP
U
compatibility data st
r
ucture
commit
|
commitdiff
|
tree
2017-10-31
S
z
ilárd Pá
l
l
F
i
x nstlist
i
n
crease war
n
ing print
commit
|
commitdiff
|
tree
2017-10-30
Aleksei Iupinov
Us
e
new/delete fo
r
gmx_pme_t
commit
|
commitdiff
|
tree
2017-10-30
Alekse
i
Iup
i
nov
Simplify PME data hand
l
i
n
g in runner
commit
|
commitdiff
|
tree
2017-10-29
Aleksei Iu
p
inov
Mak
e
PME t
u
nin
g
logic more readable
commit
|
commitdiff
|
tree
2017-10-27
Aleksei Iupinov
Replace a few assert
s
with
G
M
X_ASSERT's
commit
|
commitdiff
|
tree
2017-10-27
Aleksei Iupinov
Remove
defunct PME initi
a
liz
a
tion error code r
e
turn
commit
|
commitdiff
|
tree
2017-10-26
Mark Ab
r
aham
Mak
e
release matrix work again
commit
|
commitdiff
|
tree
2017-10-24
Aleksei Iupi
n
ov
Remove duplic
a
te/ou
t
d
ated
f
u
nction declara
t
ion
commit
|
commitdiff
|
tree
2017-10-23
A
l
eks
e
i Iupinov
Correct the page allocato
r
description
commit
|
commitdiff
|
tree
2017-10-23
Szi
l
árd Páll
Elimi
n
ate some O
C
L/
C
U
D
A code
cod
e
duplic
a
tion
commit
|
commitdiff
|
tree
2017-10-22
Al
e
k
s
ei I
u
pinov
C
hange PME GPU gathe
r
re
d
uction argument from boolean
.
.
.
commit
|
commitdiff
|
tree
2017-10-21
Ale
k
sei I
u
pinov
Add calls to
t
h
e PME
GPU st
a
ges
commit
|
commitdiff
|
tree
2017-10-19
Szilárd Páll
Remove unised
OpenCL debugging helpers
commit
|
commitdiff
|
tree
2017-10-12
A
l
eksei Iupino
v
Remove useless extern CUDA
t
ext
u
re reference declarations
.
.
.
commit
|
commitdiff
|
tree
2017-10-11
Aleksei Iupinov
CUDA 9/V
o
lta supp
o
rt f
o
r PME
commit
|
commitdiff
|
tree
2017-10-11
A
lek
s
ei I
u
p
i
nov
Drop NB_ f
r
om GMX_CUDA_NB_S
I
NGLE_COMPILATIO
N
_U
N
IT
cmak
e
.
.
.
commit
|
commitdiff
|
tree
2017-10-09
Al
e
ksei Iupi
n
ov
Remove some u
n
necessary includ
e
s fr
o
m PME
commit
|
commitdiff
|
tree
2017-10-04
Aleksei Iupinov
R
emove
G
PU timing functions
supersed
e
d by GpuRegio
n
Timer
commit
|
commitdiff
|
tree
2017-10-03
Szilárd Pál
l
Move Ewald
splitting-related code to ewa
l
d-utils
commit
|
commitdiff
|
tree
2017-10-03
Alek
s
e
i
Iup
i
nov
B
ri
n
g
CUDA t
e
xture ge
t
t
e
rs d
o
cu
m
entation up-t
o
-da
t
e
commit
|
commitdiff
|
tree
2017-10-03
A
l
ekse
i
I
u
pinov
Add Wi
n
A
P
I
page
s
ize quer
y
for allo
c
ator pur
p
oses
commit
|
commitdiff
|
tree
2017-09-22
Al
e
ksei
Iupi
n
ov
T
e
mplate
t
he CUDA texture setup
c
ode on
r
a
w
value type
T
commit
|
commitdiff
|
tree
2017-09-21
Aleksei
Iup
i
n
ov
Eliminate un
u
s
e
d Coulom
b
c
o
rrection table siz
e
coulomb_tab_size
commit
|
commitdiff
|
tree
2017-09-21
Aleksei
I
u
pin
o
v
Elimina
t
e
d
uplicate CUDA texture setu
p
code
commit
|
commitdiff
|
tree
2017-09-19
R
ol
a
nd S
c
hulz
I
C
C: D
i
s
a
b
l
e
i
nc
l
ud
e
path w
a
rnin
g
commit
|
commitdiff
|
tree
2017-09-19
Mark Abraham
Upd
a
te test
i
n
g
matr
i
ces to test with
(
la
t
est) icc
-
18
commit
|
commitdiff
|
tree
2017-09-12
Al
e
ksei Iupinov
Prevent reference XML reader se
g
faul
t
on null
p
tr error
.
.
.
commit
|
commitdiff
|
tree
2017-09-12
Be
r
k
Hess
Fix except
i
on in SIMD LJ PME sol
v
e
commit
|
commitdiff
|
tree
2017-09-08
Roland Schulz
Fi
x
comp
i
l
e
r warning
commit
|
commitdiff
|
tree
2017-09-04
Alekse
i
Iupinov
Merge "Merge
b
ranc
h
relea
s
e-5-1 into r
e
l
e
ase-20
1
6
"
.
.
.
commit
|
commitdiff
|
tree
2017-08-31
Aleksei Iupi
n
ov
B
ring back sp
a
ce lost in commi
t
e
4
3e83b
f
commit
|
commitdiff
|
tree
2017-08-29
Ale
k
sei Iupin
o
v
Allow passi
n
g optiona
l
width argument in
t
o
C
UDA shuffle
.
.
.
commit
|
commitdiff
|
tree
2017-08-28
Be
r
k
Hes
s
Avoi
d
bo
n
ded forces loop
s
/timers o
n
in
p
uts with no
.
.
.
commit
|
commitdiff
|
tree
2017-08-21
Aleksei Iu
p
in
o
v
PME solv
i
ng
t
e
sts
commit
|
commitdiff
|
tree
2017-08-17
Aleksei I
u
pi
n
o
v
M
e
rge
"
Mer
g
e branch release-5-
1
into release-2016"
.
.
.
commit
|
commitdiff
|
tree
2017-07-06
M
a
r
k A
b
raham
Simplify gmx_gpu
_
opt_
t
commit
|
commitdiff
|
tree
2017-07-03
Berk Hess
Remo
v
e gmx_conste
x
pr
commit
|
commitdiff
|
tree
2017-06-30
Aleksei Iupinov
R
e
move
o
u
tdated cmake
n
vcc
logic
commit
|
commitdiff
|
tree
2017-06-30
M
.
Eric
I
rrgang
Mark unmodified in
p
u
t parameter as
c
ons
t
.
commit
|
commitdiff
|
tree
2017-06-07
Vedran Mil
e
t
ić
Expand Performance secti
o
n of the
u
se
r
gu
i
de
commit
|
commitdiff
|
tree
2017-06-07
Szilárd
P
á
l
l
Su
p
press sm_2x
d
e
p
recation
warning w
i
th CUD
A
8
.
0
commit
|
commitdiff
|
tree
2017-04-18
Berk Hess
Suppress two compiler
warnings
commit
|
commitdiff
|
tree
2017-04-06
T
e
emu Murtola
Fix memory access issues in
g
mx sol
v
ate
commit
|
commitdiff
|
tree
2017-04-06
Teemu Murto
l
a
Consist
e
nt
naming for gmxana tests
commit
|
commitdiff
|
tree
2017-04-04
T
e
emu
M
urtola
Utility
f
u
nctions for
formatting string values
commit
|
commitdiff
|
tree
2017-03-29
Mark Abraham
Fix pa
r
ameter description for dih
e
dral_restra
i
nts
commit
|
commitdiff
|
tree
2017-03-29
Szilárd Pál
l
Add CUDA u
t
il function for cons
t
ant lo
a
ds
commit
|
commitdiff
|
tree
2017-03-25
Szilárd Páll
Conditional twe
a
k
i
n the nonbonded GPU kernels
commit
|
commitdiff
|
tree
2017-03-17
Aleksei I
u
pino
v
Fix d
e
referen
c
ing nullptr in PM
E
sol
v
e work destructor
commit
|
commitdiff
|
tree
2017-03-09
Mark A
b
r
aham
Refactor GPU
se
l
e
c
tion h
a
nd
l
i
ng
commit
|
commitdiff
|
tree
2017-02-21
Al
e
k
s
ei
Iupinov
Remove
u
n
u
sed func
t
ion
cu_synchstream_at
d
at()
commit
|
commitdiff
|
tree
2017-02-09
Ale
k
sei
Iu
p
ino
v
Fi
x
typo (Dihedarl
-
> Dih
e
dral)
commit
|
commitdiff
|
tree
2017-02-02
Berk Hes
s
Fix arra
y
of comple
x
in cross_co
r
r
commit
|
commitdiff
|
tree
2017-01-19
Alek
s
ei Iu
p
i
nov
Simplify
gmx_coun
t
_gpu_dev
_
unique()
commit
|
commitdiff
|
tree
2017-01-05
Aleksei Iupinov
Fix compi
l
ation wi
t
h
C
M
A
KE_CXX_FLAGS=
"
-Wall -W
e
rror"
commit
|
commitdiff
|
tree
2016-12-22
Aleksei I
u
p
i
nov
Remov
e
unuse
d
mem
b
er thread_on
e
from
t
he PME sp
l
ine
.
.
.
commit
|
commitdiff
|
tree
2016-12-05
A
l
eksei I
u
pi
n
o
v
Stop including par
a
llel_3dfft
.
h
i
n
headers
commit
|
commitdiff
|
tree
2016-10-24
Aleksei I
u
pin
o
v
Tr
e
at CUDA files as C++ duri
n
g cppche
c
k
commit
|
commitdiff
|
tree