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Enhance cmake and releng handling of GMX_USE_RDTSCP
2017-07-27
Mark A
b
raham
E
nhance
c
m
a
ke and releng handl
i
ng of GMX_USE_RDTSCP
commit
|
commitdiff
|
tree
2017-07-27
Szilárd
P
á
ll
Inform users
about t
h
e end of run
DLB stat
e
commit
|
commitdiff
|
tree
2017-07-19
D
a
vid van der Spo
e
l
R
emoved unne
c
essary sta
t
ic declarations
for
command
.
.
.
commit
|
commitdiff
|
tree
2017-07-14
Mark
Abrah
a
m
Implemented gr
o
m
p
p -po for
o
ptions-style mdp hand
l
i
ng
commit
|
commitdiff
|
tree
2017-07-14
Mark Abr
a
ham
C
lean up cmake b
u
i
ld host detection
commit
|
commitdiff
|
tree
2017-07-13
Mark Abra
h
am
Clean up g
m
x_mdrun()
commit
|
commitdiff
|
tree
2017-07-13
M
ark
A
braham
Cleane
d
u
p
mdrunner
_
start
_
threads
commit
|
commitdiff
|
tree
2017-07-11
Roland Schulz
PME
-
gathe
r
:
m
a
ke variables
l
o
c
al and con
s
t
commit
|
commitdiff
|
tree
2017-07-11
Te
e
mu Mu
r
tola
S
upport scope
d
k
e
y-value tree
transform rules
commit
|
commitdiff
|
tree
2017-07-07
Mark Abraham
Refactor error h
a
ndling
in init_gpu
commit
|
commitdiff
|
tree
2017-07-04
Ma
r
k Abraham
Clean up pi
c
k_nbnxn_resour
c
e
s
commit
|
commitdiff
|
tree
2017-07-01
Mar
k
Abraham
Cleaned up GPU emulati
o
n logic
commit
|
commitdiff
|
tree
2017-06-30
Teemu Murto
l
a
Fix
b
oolean serializ
a
tion
commit
|
commitdiff
|
tree
2017-06-30
Teemu
Mu
r
tola
E
x
t
e
n
d
k
ey-val
u
e
t
ree compar
i
s
o
n
a
nd tests
commit
|
commitdiff
|
tree
2017-06-28
M
ar
k
Abraham
C
lea
n
ed up high-
l
evel boolean va
r
iable nami
n
g
commit
|
commitdiff
|
tree
2017-06-28
Mark
Abraham
Merge branc
h
release-2
0
16
commit
|
commitdiff
|
tree
2017-06-27
Teemu Mur
t
ola
Do n
o
t use conf
-
man
.
py
for n
o
n
-manpage doc
b
uild
s
commit
|
commitdiff
|
tree
2017-06-27
Ma
r
k
A
brah
a
m
Minor
i
mpr
o
vements to
t
est configs
commit
|
commitdiff
|
tree
2017-06-26
Erik Lindahl
F
i
x ARM N
E
ON
simd debug builds
commit
|
commitdiff
|
tree
2017-06-26
Szilárd Páll
Add
ARM_N
E
O
N
_ASIM
D
post-submit test
commit
|
commitdiff
|
tree
2017-06-26
Jiri Kr
a
us
Updat
e
d application cl
o
ck handling on Pascal+ GPUs
commit
|
commitdiff
|
tree
2017-06-22
Mark Abraha
m
Consolidated logic for
ch
o
osin
g
n
u
mber of
t
hread-MPI
.
.
.
commit
|
commitdiff
|
tree
2017-06-22
Ma
r
k
A
braham
Replac
e
m
i
sname
d
nbnxn_g
p
u
_ac
c
e
le
r
ati
o
n_su
p
ported
commit
|
commitdiff
|
tree
2017-06-22
Mark
A
b
r
a
ham
Consolidate and fix
lo
g
ic for
mdru
n
-nb a
n
d
-gpuid
commit
|
commitdiff
|
tree
2017-06-21
S
z
ilá
r
d P
á
l
l
R
e
-
e
nab
l
e lost DD warnin
g
+
min
o
r c
o
de
modernization
commit
|
commitdiff
|
tree
2017-06-21
Mark A
b
raham
Reform ngp
u
variable
commit
|
commitdiff
|
tree
2017-06-21
Mark Abraha
m
Re
m
ove b
U
serSet
G
pu
I
ds field
commit
|
commitdiff
|
tree
2017-06-12
Mark Abraham
Move g
m
x_parse_gp
u
_
id out of c
h
e
cking function
commit
|
commitdiff
|
tree
2017-06-12
Alek
s
ei Iupin
o
v
Sto
r
e a
p
hysical node c
o
mmunicator
in t_comm
r
ec
commit
|
commitdiff
|
tree
2017-06-11
Magnus L
u
ndb
o
rg
Updated TNG to
version 1
.
8
commit
|
commitdiff
|
tree
2017-05-31
Mark Abr
a
h
a
m
New quot
e
commit
|
commitdiff
|
tree
2017-05-29
T
e
emu Murt
o
la
Avoid s
o
me incorrect behavi
o
r
w
ith gm
x
s
olvat
e
commit
|
commitdiff
|
tree
2017-05-29
Teem
u
Murtola
Remove pbcutil <-> mdtyp
e
s
cycli
c
dependen
c
y
commit
|
commitdiff
|
tree
2017-05-29
Vedran Miletić
Stand
a
rdize use of |Gromacs| in reST docs
commit
|
commitdiff
|
tree
2017-05-26
Mark Abraham
Test in
v
s
i
xthroot function as intended
commit
|
commitdiff
|
tree
2017-05-15
Mark Abraham
Updat
e
d use
of compiler spe
c
ifiers in
testing
commit
|
commitdiff
|
tree
2017-05-15
Mark Abraham
Update
d
use of gcc-5
specifiers
commit
|
commitdiff
|
tree
2017-05-15
Ma
r
k Abrah
a
m
Upd
a
te cla
n
g static anal
y
zer
sl
a
ve to use vers
i
o
n 4
commit
|
commitdiff
|
tree
2017-05-14
Mark Abraham
Upd
a
te clan
g
-4
commit
|
commitdiff
|
tree
2017-05-14
Ju
s
tin L
e
mkul
Cl
a
rific
a
t
i
ons to ed
i
t
conf he
l
p text
.
commit
|
commitdiff
|
tree
2017-05-14
J
u
s
tin Lemkul
Clari
f
ications to edi
t
conf help te
x
t
.
commit
|
commitdiff
|
tree
2017-05-09
Mark Abrah
a
m
Fix fo
r
ma
t
t
i
ng of
M
KL cmake docs
commit
|
commitdiff
|
tree
2017-05-09
Ma
r
k Abraham
Merge branch
relea
s
e-2016
commit
|
commitdiff
|
tree
2017-05-09
Mark Abraham
Cleaned u
p
memory usage i
n
gmx t
r
aj and
trjconv
commit
|
commitdiff
|
tree
2017-04-19
Berk Hes
s
Fix unused SIMD PM
E
t
able kernel
commit
|
commitdiff
|
tree
2017-04-17
Mark Abraham
Minor cha
n
ge to GPU compati
b
il
i
ty repor
t
ing handl
i
n
g
commit
|
commitdiff
|
tree
2017-04-17
Mark
Abraham
Propose a
po
s
t-submit m
a
trix
commit
|
commitdiff
|
tree
2017-04-17
Teemu Murtola
C
o
nsi
s
tent approach for whole-pro
g
r
a
m tests
commit
|
commitdiff
|
tree
2017-03-31
Mark Abraham
Merge bran
c
h re
l
ease-20
1
6
commit
|
commitdiff
|
tree
2017-03-22
M
a
rk Abraham
Ad
d
secti
o
n to user guide for managing simula
t
ions
commit
|
commitdiff
|
tree
2017-03-17
M
.
Eric
Irrgan
g
A
dd a
n
extra verbose ta
r
get
for docs
commit
|
commitdiff
|
tree
2017-03-16
Szil
á
rd Páll
Print code of un
k
nown OpenCL error
commit
|
commitdiff
|
tree
2017-03-14
Mark Abraham
Merge b
r
anch rel
e
ase-2016
commit
|
commitdiff
|
tree
2017-03-14
Mark
A
b
raham
B
um
p
ed v
e
rsio
n
to p
r
epare for next patch rele
a
se
commit
|
commitdiff
|
tree
2017-03-13
Mar
k
Abraham
V
ersion
2
016
.
3
commit
|
commitdiff
|
tree
2017-03-13
M
a
r
k
Abraham
Modernize wr
i
te_inpfile
commit
|
commitdiff
|
tree
2017-03-13
M
ark Abraha
m
Modernize read_inp
f
ile
commit
|
commitdiff
|
tree
2017-03-13
A
k
e
S
a
ndgren
Fix tune_pme detec
t
io
n
o
f
GPU support
commit
|
commitdiff
|
tree
2017-03-13
Ake
S
a
ndgr
e
n
Fix spa
c
ing
i
n
t
une_pme call to
thread-mpi mdrun
commit
|
commitdiff
|
tree
2017-03-09
S
z
i
lárd Páll
Fix mdru
n
hanging upon
e
xi
t
wit
h
sep PME ranks
commit
|
commitdiff
|
tree
2017-03-07
Mark Abraha
m
F
i
x minor issues in gm
x
traj -av -af
commit
|
commitdiff
|
tree
2017-03-04
Teemu Murto
l
a
Remov
e
MDModules use from
mdli
b
commit
|
commitdiff
|
tree
2017-03-04
David van der Spoe
l
Remo
v
es
rogue pri
n
ting to xvg
file in gmx mindist
commit
|
commitdiff
|
tree
2017-03-04
Teemu Murtola
Sp
l
it md module fac
e
ts to different interfaces
commit
|
commitdiff
|
tree
2017-03-04
M
ar
k
A
b
raham
Fi
x
es fo
r
xl compilers 13
.
1
.
5 on Pow
e
r8
commit
|
commitdiff
|
tree
2017-02-20
Mark Abraham
Add tests for old gmx energy functiona
l
ity
commit
|
commitdiff
|
tree
2017-02-17
Mark Abrah
a
m
Use gmx::Mutex and gm
x
::loc
k
_
g
uard to
f
ix some
issues
commit
|
commitdiff
|
tree
2017-02-15
Mark Abr
a
ham
Merge b
r
a
n
ch release-5-1 into release-2016
commit
|
commitdiff
|
tree
2017-02-14
Mark A
b
r
a
ham
R
educe comp
i
lation coupl
i
ng
commit
|
commitdiff
|
tree
2017-02-10
Mark
Abraham
Correcte
d
output of
gmx do_dssp -sc
commit
|
commitdiff
|
tree
2017-02-09
T
e
emu
M
urt
o
la
M
u
l
t
i-
r
ank t
h
re
a
d aff
i
nity tes
t
s
commit
|
commitdiff
|
tree
2017-02-09
Ma
r
k Abraham
Comple
t
e
t
h
e
remo
v
al of s
t
ateful RNG
commit
|
commitdiff
|
tree
2017-02-09
Mar
k
Abraham
Improved state_change_natom
s
and used it more
commit
|
commitdiff
|
tree
2017-02-09
T
eemu
M
u
r
tola
Do
c
ument
key-value tr
e
e transform
s
and imp
r
ove
checks
commit
|
commitdiff
|
tree
2017-02-08
M
a
rk Abraham
Exten
d
serializat
i
o
n to g
m
x_int64_t
commit
|
commitdiff
|
tree
2017-02-08
Teemu Murto
l
a
Generic KeyVa
l
ue
T
ree broadcast
commit
|
commitdiff
|
tree
2017-02-08
Teemu
M
urtola
Generic gmx check implementation with KeyValueTree
commit
|
commitdiff
|
tree
2017-02-08
Teemu
M
urtol
a
Generic gmx
dump implementation for
KeyValueTree
commit
|
commitdiff
|
tree
2017-02-08
Teemu
M
urtola
Ge
n
eric tpr han
d
ling for el
e
c
tric f
i
eld
commit
|
commitdiff
|
tree
2017-02-08
Aleks
e
i Iup
i
nov
PME force
g
a
therin
g
tests
commit
|
commitdiff
|
tree
2017-02-08
Aleksei Iupino
v
Fi
x
invalid triclinic box in t
h
e P
M
E test
data
commit
|
commitdiff
|
tree
2017-02-08
Mark Abra
h
am
Give MDM
o
d
u
les responsi
b
ility for option
h
andling
commit
|
commitdiff
|
tree
2017-02-07
Ve
d
ran Mi
l
e
tić
Document
r
unnin
g
Clang s
t
atic analyzer manually
commit
|
commitdiff
|
tree
2017-02-07
Mark A
b
raham
Merge branch r
e
l
e
ase-2016
commit
|
commitdiff
|
tree
2017-02-07
Mar
k
Abraham
Bumped ver
s
i
o
n to prepare
f
or
next patch re
l
ease
commit
|
commitdiff
|
tree
2017-02-07
Mark
Ab
r
aham
Versi
o
n 2016
.
2
commit
|
commitdiff
|
tree
2017-02-07
Be
r
k Hess
Add mdp option check
w
ith decoupled modes
commit
|
commitdiff
|
tree
2017-02-05
Mark Abr
a
ham
Merge branch release-5-1
i
n
to
r
elease-2016
commit
|
commitdiff
|
tree
2017-02-03
Mar
k
Abraham
Remove
typedef s
t
ruct in
some mdtypes
f
iles
commit
|
commitdiff
|
tree
2017-01-31
Mark
A
braham
M
erge branch release-5-1 in
t
o release-20
1
6
commit
|
commitdiff
|
tree
2017-01-24
Aleksei Iu
p
i
n
ov
P
ME spline computation and charge s
p
r
eading
t
ests
commit
|
commitdiff
|
tree
2017-01-24
Szilárd Páll
Remove unused argument in GPU
k
ernels
commit
|
commitdiff
|
tree
2017-01-24
Aleksei Iupinov
Add const qualifier to some P
M
E spread argument
s
commit
|
commitdiff
|
tree
2017-01-23
M
ark Abraham
Stopped hea
d
er files incl
u
d
i
n
g state
.
h
commit
|
commitdiff
|
tree
2017-01-23
D
a
vid va
n
d
e
r
Spoel
A
d
ded reference for
dihedral functi
o
n in OPLS
.
commit
|
commitdiff
|
tree
2017-01-22
Mark Abra
h
am
Fixed gmx rmsf
-
q -oq
.
commit
|
commitdiff
|
tree
2017-01-21
Mark Abr
a
ham
R
emoved init_state
commit
|
commitdiff
|
tree
2017-01-20
Berk Hess
Disall
o
w
overwriting of dihedral
t
ype 9
commit
|
commitdiff
|
tree
2017-01-19
A
leksei Iupinov
PME B-
S
pl
i
ne moduli
c
omputati
o
n u
n
it test
commit
|
commitdiff
|
tree
2017-01-19
Be
r
k Hess
Fix PME order and g
r
id size c
h
ec
k
s
commit
|
commitdiff
|
tree
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