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Improve awkward handling of GMX_CUDA_TARGET* help
2017-08-18
Szilárd Páll
Improv
e
awk
w
ard handl
i
ng of GMX_CUDA_TARGET*
h
elp
commit
|
commitdiff
|
tree
2017-08-18
Szilárd Pál
l
Add
C
UDA pruning kernels
a
nd la
u
nch/
t
imin
g
l
ogic
commit
|
commitdiff
|
tree
2017-08-18
B
e
r
k
H
ess
Add CPU reference and SIMD pruni
n
g
kernels
commit
|
commitdiff
|
tree
2017-08-17
Mark Abr
a
ham
Replac
e
co
n
sistenc
y
checking with assert
i
on
commit
|
commitdiff
|
tree
2017-08-16
Berk Hess
Ad
d
dyn
a
mic
pair-list pr
u
ning
fram
e
work
commit
|
commitdiff
|
tree
2017-08-16
B
e
rk Hess
Cl
e
an
u
p nbnxn cluster pai
r
addition
code
commit
|
commitdiff
|
tree
2017-08-16
Mark Abraham
Parse user
-
su
p
plied GPU task assignmen
t
o
n
l
y
when ne
e
ded
commit
|
commitdiff
|
tree
2017-08-07
Mark Abraham
Fix include depe
n
d
ency for getenv
commit
|
commitdiff
|
tree
2017-08-06
Ma
r
k
Ab
r
a
h
am
Simplify reso
u
r
ce-division
e
fficiency check
commit
|
commitdiff
|
tree
2017-08-06
Mark Abraham
Dec
o
u
p
le ta
s
k assignment from t
a
sk execut
i
on
commit
|
commitdiff
|
tree
2017-08-04
Mark
Abraham
S
top using
h
w
i
n
f
o_g for
r
eporting code
commit
|
commitdiff
|
tree
2017-08-03
Mark
A
br
a
ham
Removed unused include statements
commit
|
commitdiff
|
tree
2017-08-02
Berk Hess
Cle
a
n up matrix inv
e
rsio
n
commit
|
commitdiff
|
tree
2017-08-02
Be
r
k
Hess
F
i
x
ori
e
n
tation restr
a
int reference
commit
|
commitdiff
|
tree
2017-08-02
Davi
d
v
an de
r
Spo
e
l
Worked ar
o
u
n
d missing
O
pe
n
MP implement
a
tion in orires
.
commit
|
commitdiff
|
tree
2017-08-01
Mark Abrah
a
m
Introduced Md
r
unner hig
h
-level class
commit
|
commitdiff
|
tree
2017-07-28
Dav
i
d v
a
n d
e
r Spo
e
l
Ad
d
ed u
n
i
t
-test
f
or or
i
en
t
a
ti
o
n restra
i
n
ts output
.
commit
|
commitdiff
|
tree
2017-07-27
M
ark Abraham
E
n
h
ance
c
make a
n
d relen
g
handling
o
f GMX_U
S
E_
R
DTSCP
commit
|
commitdiff
|
tree
2017-07-27
Szilárd Páll
Info
r
m users about the end of run DLB state
commit
|
commitdiff
|
tree
2017-07-19
David van der Spoel
Removed
u
nnecessary st
a
tic declaration
s
f
or command
.
.
.
commit
|
commitdiff
|
tree
2017-07-14
Mark
A
braham
I
m
pl
e
mented grompp -po for
options-
s
ty
l
e mdp
handling
commit
|
commitdiff
|
tree
2017-07-14
M
ark A
b
rah
a
m
Clean up c
m
ake build host detection
commit
|
commitdiff
|
tree
2017-07-13
Ma
r
k Abraham
Cl
e
an up gmx_mdrun()
commit
|
commitdiff
|
tree
2017-07-13
Mark
Abraha
m
Cl
e
aned
u
p mdrunner_start
_
thre
a
d
s
commit
|
commitdiff
|
tree
2017-07-11
Roland Schulz
PME-
g
at
h
er: mak
e
vari
a
b
l
es local and const
commit
|
commitdiff
|
tree
2017-07-11
T
eemu
M
urtola
Support scop
e
d key-va
l
ue tree
transfo
r
m ru
l
es
commit
|
commitdiff
|
tree
2017-07-07
Mark Abraha
m
Refactor error
h
andling in init_gpu
commit
|
commitdiff
|
tree
2017-07-04
Mark Abraham
Clean up p
i
ck_nbnxn_resour
c
es
commit
|
commitdiff
|
tree
2017-07-01
M
a
rk A
b
raham
Clea
n
ed up GPU emulation logic
commit
|
commitdiff
|
tree
2017-06-30
Teemu Murto
l
a
Fix
b
o
olean s
e
ri
a
lization
commit
|
commitdiff
|
tree
2017-06-30
Teemu Mu
r
t
o
l
a
Ex
t
e
n
d key-value tree comparison and tests
commit
|
commitdiff
|
tree
2017-06-28
Mar
k
Abraha
m
C
l
e
aned up
h
i
g
h-level boolean va
r
iable
nam
i
ng
commit
|
commitdiff
|
tree
2017-06-28
Mark Abraham
Merge b
r
anch relea
s
e-2016
commit
|
commitdiff
|
tree
2017-06-27
T
e
emu M
u
rt
o
la
Do
n
o
t
u
se conf
-
man
.
py for non-manpa
g
e doc builds
commit
|
commitdiff
|
tree
2017-06-27
Mark Abr
a
ham
Minor
i
mprovement
s
to test
c
onfigs
commit
|
commitdiff
|
tree
2017-06-26
Er
i
k Lindahl
Fix ARM NEON simd debug
b
u
i
lds
commit
|
commitdiff
|
tree
2017-06-26
Szilárd Páll
Add ARM_N
E
ON_ASIMD post-submit test
commit
|
commitdiff
|
tree
2017-06-26
Jiri Krau
s
Up
d
ated application clock handl
i
ng on Pascal+ G
P
Us
commit
|
commitdiff
|
tree
2017-06-22
Mark
A
braham
Cons
o
lid
a
ted
l
ogic
f
or choosing number of th
r
ead-MPI
.
.
.
commit
|
commitdiff
|
tree
2017-06-22
Ma
r
k
A
braham
R
e
pla
c
e misna
m
ed nb
n
xn
_
gpu_acceleration_supp
o
rted
commit
|
commitdiff
|
tree
2017-06-22
M
ark
A
braham
Consoli
d
a
t
e and fix
l
ogic
f
or md
r
u
n
-n
b
and -gpuid
commit
|
commitdiff
|
tree
2017-06-21
Szilárd Pá
l
l
R
e-enable lost DD warning + minor c
o
de modernization
commit
|
commitdiff
|
tree
2017-06-21
Mark
A
braham
Ref
o
rm ng
p
u
var
i
a
b
l
e
commit
|
commitdiff
|
tree
2017-06-21
Mark Ab
r
aham
Remove bUs
e
rSe
t
GpuIds
f
ie
l
d
commit
|
commitdiff
|
tree
2017-06-12
Mar
k
Abraham
Move
gm
x
_parse_g
p
u_id
out
o
f checking function
commit
|
commitdiff
|
tree
2017-06-12
Al
e
k
sei Iupinov
Store a
p
hysi
c
al node co
m
municator i
n
t_commrec
commit
|
commitdiff
|
tree
2017-06-11
Magnu
s
L
u
ndborg
U
pdated TNG to version 1
.
8
commit
|
commitdiff
|
tree
2017-05-31
Mark Abraham
Ne
w
quote
commit
|
commitdiff
|
tree
2017-05-29
Teemu Murtola
Avoid some incorrect beha
v
io
r
wit
h
gmx solvate
commit
|
commitdiff
|
tree
2017-05-29
Tee
m
u Murtol
a
Remove
pbcu
t
i
l
<->
m
dtypes cyclic
depend
e
ncy
commit
|
commitdiff
|
tree
2017-05-29
Vedran Mil
e
tić
Standardi
z
e
use of |Groma
c
s
| in
r
eST do
c
s
commit
|
commitdiff
|
tree
2017-05-26
Ma
r
k Ab
r
aham
Test
invsixthroo
t
function as in
t
ende
d
commit
|
commitdiff
|
tree
2017-05-15
Ma
r
k Abraham
U
p
dated use of compiler spec
i
fiers in testi
n
g
commit
|
commitdiff
|
tree
2017-05-15
Ma
r
k Abraham
Updated use
o
f gcc-5 specifiers
commit
|
commitdiff
|
tree
2017-05-15
M
ark Abraham
Update clang st
a
t
ic a
n
a
ly
z
er slave to
use ve
r
sion 4
commit
|
commitdiff
|
tree
2017-05-14
Mark Ab
r
ah
a
m
Update clang-4
commit
|
commitdiff
|
tree
2017-05-14
Justin
L
e
m
kul
Clarifi
c
atio
n
s
t
o editconf help text
.
commit
|
commitdiff
|
tree
2017-05-14
Justin Lemkul
C
larifica
t
ions to editc
o
nf
help text
.
commit
|
commitdiff
|
tree
2017-05-09
Mark
A
braha
m
Fix formatting
of M
K
L cma
k
e docs
commit
|
commitdiff
|
tree
2017-05-09
Mark Abraham
Merge branch relea
s
e-2016
commit
|
commitdiff
|
tree
2017-05-09
M
a
r
k Abr
a
ham
C
l
eaned up memo
r
y usag
e
in gmx traj
a
nd tr
j
conv
commit
|
commitdiff
|
tree
2017-04-19
Berk Hess
Fix unus
e
d
SIM
D
PME tabl
e
ke
r
nel
commit
|
commitdiff
|
tree
2017-04-17
Mark Abraham
Minor ch
a
n
ge
to
G
PU compatibility reportin
g
h
andling
commit
|
commitdiff
|
tree
2017-04-17
M
ark Abra
h
am
Propose a po
s
t
-submit matrix
commit
|
commitdiff
|
tree
2017-04-17
Teemu Murtola
Consist
e
nt approach for wh
o
l
e
-
program tes
t
s
commit
|
commitdiff
|
tree
2017-03-31
Mark Abraham
M
erge bran
c
h relea
s
e-20
1
6
commit
|
commitdiff
|
tree
2017-03-22
Mark Ab
r
ah
a
m
A
dd
section to user guide for m
a
naging s
i
mulations
commit
|
commitdiff
|
tree
2017-03-17
M
.
Eric Irrgan
g
Add a
n
extra verbose target for docs
commit
|
commitdiff
|
tree
2017-03-16
Szilárd Pá
l
l
P
r
i
nt code of unknown OpenCL err
o
r
commit
|
commitdiff
|
tree
2017-03-14
Mark Abraha
m
Me
r
ge branch rele
a
se-2016
commit
|
commitdiff
|
tree
2017-03-14
Mark A
b
raha
m
Bumped version to
p
repare for next p
a
tch
release
commit
|
commitdiff
|
tree
2017-03-13
Mark
Abraha
m
Version
2016
.
3
commit
|
commitdiff
|
tree
2017-03-13
Mar
k
Ab
r
aham
Modernize write_inpfile
commit
|
commitdiff
|
tree
2017-03-13
Mark Abra
h
am
Modernize read_inpfile
commit
|
commitdiff
|
tree
2017-03-13
Ake Sandgre
n
Fix tune
_
pme detection of GPU support
commit
|
commitdiff
|
tree
2017-03-13
Ake S
a
n
d
g
ren
Fi
x
spac
i
ng in tune_pme call to thread-mpi mdrun
commit
|
commitdiff
|
tree
2017-03-09
Szilá
r
d Páll
Fix mdru
n
hang
i
n
g upon exit wit
h
sep PME r
a
n
k
s
commit
|
commitdiff
|
tree
2017-03-07
Mar
k
A
braham
Fix minor iss
u
es in gmx traj -av
-af
commit
|
commitdiff
|
tree
2017-03-04
Teemu Murtola
Remove MDMod
u
l
e
s use
f
rom mdli
b
commit
|
commitdiff
|
tree
2017-03-04
D
avid van der Spoel
Remo
v
es rogue
printing t
o
xvg fi
l
e i
n
gmx
min
d
ist
commit
|
commitdiff
|
tree
2017-03-04
T
e
emu Mur
t
ol
a
Split
m
d module facets
t
o different
i
nterfaces
commit
|
commitdiff
|
tree
2017-03-04
M
ark Ab
r
a
ham
F
i
xes for xl compi
l
ers
13
.
1
.
5 on
Power8
commit
|
commitdiff
|
tree
2017-02-20
Ma
r
k Abraham
A
d
d
tests for old g
m
x
e
n
ergy functional
i
ty
commit
|
commitdiff
|
tree
2017-02-17
Mark
Abraham
U
s
e
gmx::Mutex
a
nd gmx::lock_guard to fix some iss
u
e
s
commit
|
commitdiff
|
tree
2017-02-15
Mark
Abraham
Merge branch relea
s
e-5-1
into release-2016
commit
|
commitdiff
|
tree
2017-02-14
Mark Abraha
m
Reduce c
o
mpilation coupling
commit
|
commitdiff
|
tree
2017-02-10
M
a
rk Abrah
a
m
Corre
c
te
d
output of gmx do_dssp -s
c
commit
|
commitdiff
|
tree
2017-02-09
Teemu Mu
r
tola
Multi-rank
t
hread affini
t
y tests
commit
|
commitdiff
|
tree
2017-02-09
Mark Abraham
Comp
l
ete the remo
v
al of s
t
a
t
eful R
N
G
commit
|
commitdiff
|
tree
2017-02-09
Mark Abr
a
ha
m
Imp
r
oved sta
t
e
_
change_
n
atoms and used it more
commit
|
commitdiff
|
tree
2017-02-09
T
eemu Mu
r
tola
Doc
u
me
n
t key-value
t
r
ee transforms and imp
r
ove
c
hecks
commit
|
commitdiff
|
tree
2017-02-08
Mark
A
braham
Extend se
r
ialization to gmx_
i
nt64_
t
commit
|
commitdiff
|
tree
2017-02-08
Teemu Murtol
a
G
eneric KeyVa
l
ueTr
e
e broadcast
commit
|
commitdiff
|
tree
2017-02-08
T
eemu Murtola
Generic gmx check impleme
n
ta
t
ion wi
t
h KeyValue
T
ree
commit
|
commitdiff
|
tree
2017-02-08
Teem
u
M
u
rtola
Generic gmx dump implementation f
o
r KeyValueTree
commit
|
commitdiff
|
tree
2017-02-08
T
eemu Murtola
Generic tpr handling for electric field
commit
|
commitdiff
|
tree
2017-02-08
Aleksei Iupinov
PME
f
or
c
e gathering tests
commit
|
commitdiff
|
tree
2017-02-08
Aleksei Iupin
o
v
Fix invalid
t
r
i
c
l
i
n
ic box in the
P
ME test data
commit
|
commitdiff
|
tree
2017-02-08
M
ark Abraham
Give MDMo
d
u
les r
e
sponsibi
l
ity for option ha
n
dling
commit
|
commitdiff
|
tree
2017-02-07
V
ed
r
an Miletić
Document runni
n
g Clang static analyze
r
manually
commit
|
commitdiff
|
tree
next