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Separated responsibility for consistency checking
2017-07-24
Mark Abraham
Sepa
r
ated responsibility f
o
r consistency check
i
ng
commit
|
commitdiff
|
tree
2017-07-24
Mark Abr
a
ham
Remove unneces
s
ary GPU checki
n
g code
commit
|
commitdiff
|
tree
2017-07-20
Mark Ab
r
aham
Cleaned up bUseGpu in runner
commit
|
commitdiff
|
tree
2017-07-20
Mark Abraham
Stop dupl
i
cate p
r
i
n
ting
o
f detected GPUs
commit
|
commitdiff
|
tree
2017-07-20
M
a
rk
A
b
raham
Fix
u
se
o
f GMX_S
I
MD
i
n
o
wn-fftw buil
d
commit
|
commitdiff
|
tree
2017-07-19
Mark Abraham
Made po
s
t-submit con
f
ig to t
e
st
c
lang+openmp
.
commit
|
commitdiff
|
tree
2017-07-19
Mark Abr
a
ham
Impro
v
e CMa
k
e impl
e
ment
a
tion for GMX_SIMD
commit
|
commitdiff
|
tree
2017-07-18
Mark Abraham
Converted some const
pointers into const refer
e
nce
s
.
.
.
commit
|
commitdiff
|
tree
2017-07-18
Ma
r
k
Abraham
Eliminated pick_nbnx
n
_
resources
commit
|
commitdiff
|
tree
2017-07-14
Mark
Abraham
Im
p
leme
n
ted grompp -po for option
s
-st
y
le mdp h
a
ndling
commit
|
commitdiff
|
tree
2017-07-14
Mark
A
braham
C
l
ean
up cm
a
k
e
b
uild host detection
commit
|
commitdiff
|
tree
2017-07-13
Mark
Ab
r
aha
m
Clean up gmx_mdrun()
commit
|
commitdiff
|
tree
2017-07-13
Mark Abraham
Cleane
d
u
p
mdrunner_start_th
r
eads
commit
|
commitdiff
|
tree
2017-07-13
M
a
r
k Abr
a
h
a
m
More updates to
testing ma
t
rix
commit
|
commitdiff
|
tree
2017-07-07
Mark
A
braham
Refactor error handling in init
_
gpu
commit
|
commitdiff
|
tree
2017-07-06
Mark Abraha
m
S
im
p
li
f
y gmx_
g
pu_opt_t
commit
|
commitdiff
|
tree
2017-07-04
Mark
Abr
a
ham
Clean up pick_nb
n
xn
_
resources
commit
|
commitdiff
|
tree
2017-07-01
Mark Abraham
Clea
n
ed up GPU emulat
i
on logic
commit
|
commitdiff
|
tree
2017-06-28
Mark Abr
a
h
a
m
Cleaned up high
-
leve
l
b
o
olean vari
a
b
l
e
n
aming
commit
|
commitdiff
|
tree
2017-06-28
Mark Abraham
Mer
g
e
branch re
l
e
a
se-2016
commit
|
commitdiff
|
tree
2017-06-27
Mark Abraha
m
Minor improv
e
ments to test co
n
f
i
g
s
commit
|
commitdiff
|
tree
2017-06-22
Mark Abrah
a
m
C
o
ns
o
l
idated l
o
g
i
c for choosi
n
g number of thread-MPI
.
.
.
commit
|
commitdiff
|
tree
2017-06-22
Ma
r
k
A
b
raham
Repla
c
e misnamed
nbnx
n
_gpu_acce
l
e
ration_supported
commit
|
commitdiff
|
tree
2017-06-22
Mark Abraha
m
Consolidate and
f
ix l
o
gic for md
r
un -nb and -gpuid
commit
|
commitdiff
|
tree
2017-06-21
M
ark Abraham
Reform ngpu
v
ariable
commit
|
commitdiff
|
tree
2017-06-21
Mark
A
braham
Remo
v
e bUserS
e
tGpuIds
field
commit
|
commitdiff
|
tree
2017-06-14
Mark A
b
raha
m
Sim
p
lify reportin
g
fr
o
m i
n
it_gpu
commit
|
commitdiff
|
tree
2017-06-12
Mark Abra
h
am
Mo
v
e g
m
x_parse_gpu_id out o
f
checking function
commit
|
commitdiff
|
tree
2017-05-31
M
ark Abraha
m
New quot
e
commit
|
commitdiff
|
tree
2017-05-30
M
a
r
k Ab
r
aham
Fix NVML error message
s
commit
|
commitdiff
|
tree
2017-05-27
Mar
k
Abraham
Quotes
from Go
t
tin
g
en workshop
commit
|
commitdiff
|
tree
2017-05-26
Mark Abrah
a
m
Te
s
t
invsixthroot f
u
nction as
intende
d
commit
|
commitdiff
|
tree
2017-05-15
Mark
A
b
raham
Updated us
e
of
c
ompiler
s
pecifiers in
t
esting
commit
|
commitdiff
|
tree
2017-05-15
Mark Abraham
Updated use of
g
cc-5
s
pecifie
r
s
commit
|
commitdiff
|
tree
2017-05-15
M
ark Abraham
Update clang static
analy
z
e
r slave t
o
use ve
r
sion 4
commit
|
commitdiff
|
tree
2017-05-14
Mark A
b
ra
h
am
Upd
a
te clang-4
commit
|
commitdiff
|
tree
2017-05-09
Ma
r
k Abraham
Fix formatting
of MKL cmake docs
commit
|
commitdiff
|
tree
2017-05-09
Mark Abraham
Me
r
ge branch rel
e
as
e
-201
6
commit
|
commitdiff
|
tree
2017-05-09
Mark
Ab
r
aham
Cleaned
up me
m
or
y
usag
e
in
g
mx traj an
d
trjconv
commit
|
commitdiff
|
tree
2017-04-22
Mark Abra
h
am
Cl
e
an up m
e
mory usage with oenv and xvg writing
commit
|
commitdiff
|
tree
2017-04-17
M
ark Abrah
a
m
M
i
nor change to GPU
c
o
mpatibility reporting handling
commit
|
commitdiff
|
tree
2017-04-17
M
a
rk Abrah
a
m
Propose a
p
ost-submit mat
r
i
x
commit
|
commitdiff
|
tree
2017-04-03
M
ark Abraham
Remove d
o
_pbc_first
commit
|
commitdiff
|
tree
2017-03-31
Mark Abraham
Merge branch release-2016
commit
|
commitdiff
|
tree
2017-03-29
Mark Abraham
Fix parameter descripti
o
n for dihedral_res
t
raints
commit
|
commitdiff
|
tree
2017-03-22
Mark
A
braham
Ad
d
secti
o
n t
o
user g
u
ide for manag
i
ng simulation
s
commit
|
commitdiff
|
tree
2017-03-19
Mark Abraha
m
Fix strin
g
handl
i
ng for gcc 7
commit
|
commitdiff
|
tree
2017-03-14
Mark Abrah
a
m
Merge branch
rele
a
se-2016
commit
|
commitdiff
|
tree
2017-03-14
Ma
r
k Abraham
Bumped ve
r
s
i
on to prepare for nex
t
p
a
t
c
h release
commit
|
commitdiff
|
tree
2017-03-13
Mark
A
braham
Ver
s
ion 2016
.
3
commit
|
commitdiff
|
tree
2017-03-13
Mar
k
Ab
r
aha
m
M
o
dernize
w
rite_inpfile
commit
|
commitdiff
|
tree
2017-03-13
Mark Abraham
Mo
d
ernize r
e
ad_inpfile
commit
|
commitdiff
|
tree
2017-03-13
Mark Abraha
m
Tests for gromp
p
-f -
p
o
commit
|
commitdiff
|
tree
2017-03-09
M
a
rk Abraham
Refactor
G
PU sele
c
tion
h
a
ndling
commit
|
commitdiff
|
tree
2017-03-07
Mark Ab
r
aha
m
F
i
x minor issues in gmx
t
raj -av
-
af
commit
|
commitdiff
|
tree
2017-03-04
Mark Abraham
Fixe
s
for xl
c
ompilers 13
.
1
.
5 on Power8
commit
|
commitdiff
|
tree
2017-02-20
Mark Abraha
m
Add tes
t
s for old gmx energy functio
n
alit
y
commit
|
commitdiff
|
tree
2017-02-17
Mark Abraham
Use gmx::Mutex and gmx::
l
ock_gu
a
r
d
to
fix some issues
commit
|
commitdiff
|
tree
2017-02-15
Ma
r
k Abraham
Merge bra
n
ch release-5-1 into
release-2016
commit
|
commitdiff
|
tree
2017-02-14
Mark Abraham
F
i
x handling of previo
u
s v
i
rial
s
commit
|
commitdiff
|
tree
2017-02-14
Mark Abr
a
ham
R
e
d
u
c
e compila
t
io
n
coupling
commit
|
commitdiff
|
tree
2017-02-10
Mark
Abraham
C
o
r
r
ected
output of
gmx do_d
s
s
p -sc
commit
|
commitdiff
|
tree
2017-02-09
M
ark Abraham
Comple
t
e the r
e
moval o
f
sta
t
eful RNG
commit
|
commitdiff
|
tree
2017-02-09
Mark Abraha
m
Improved sta
t
e_change_natoms an
d
u
sed
it more
commit
|
commitdiff
|
tree
2017-02-09
M
a
rk Abraham
Remove
E
ST_DISTR from state
.
h
commit
|
commitdiff
|
tree
2017-02-09
Mark Abraham
Enhan
c
e
w
arn
i
np
commit
|
commitdiff
|
tree
2017-02-08
Mark
Abraha
m
Extend serialization to gmx_int64_t
commit
|
commitdiff
|
tree
2017-02-08
Mark Abraham
R
e
move
d
o
c
s for un
i
mplem
e
nted
trjc
o
nv -clusterce
n
ter
commit
|
commitdiff
|
tree
2017-02-08
Mark Abraham
Create appl
i
ed-forces
modu
l
e group
commit
|
commitdiff
|
tree
2017-02-08
Mark Abra
h
am
Give MDModules resp
o
nsibility for
o
pti
o
n handling
commit
|
commitdiff
|
tree
2017-02-07
Mark Abraham
Merge branc
h
rel
e
a
se-2016
commit
|
commitdiff
|
tree
2017-02-07
Mark
Abraham
Bu
m
pe
d
vers
i
o
n to
prepare for next patch relea
s
e
commit
|
commitdiff
|
tree
2017-02-07
Ma
r
k Ab
r
aham
Introduced system preparation section to user guide
commit
|
commitdiff
|
tree
2017-02-07
Mar
k
Abraham
Version 2016
.
2
commit
|
commitdiff
|
tree
2017-02-05
Mark Abraham
Merg
e
branch rel
e
ase-5-1 into release-2016
commit
|
commitdiff
|
tree
2017-02-03
Mark Abraham
Remove
t
yped
e
f struct in some md
t
ypes files
commit
|
commitdiff
|
tree
2017-02-02
M
a
rk Abra
h
a
m
Clarify
u
s
e
of tau-p and pc
o
uplty
p
e
commit
|
commitdiff
|
tree
2017-01-31
Mark Abraham
Merge branch release-5-1
i
nto rel
e
a
s
e-2
0
16
commit
|
commitdiff
|
tree
2017-01-30
M
ark Abr
a
ham
Fix multi-domain reruns
commit
|
commitdiff
|
tree
2017-01-30
Mark Abraham
Don't print inval
i
d perf
o
rmance da
t
a
commit
|
commitdiff
|
tree
2017-01-23
Mark
Abraham
Stoppe
d
h
e
ader fil
e
s in
c
luding st
a
te
.
h
commit
|
commitdiff
|
tree
2017-01-22
Ma
r
k
Abraham
Fixed gmx
r
msf -q -oq
.
commit
|
commitdiff
|
tree
2017-01-21
Mar
k
Abraham
Re
m
o
ved init_state
commit
|
commitdiff
|
tree
2017-01-20
M
a
r
k Abraham
Initi
a
l
ize GMX_*_LIBRARIES
cma
k
e vari
a
bles earlier
commit
|
commitdiff
|
tree
2017-01-14
Mark Abrah
a
m
Mer
g
e branch rel
e
ase-2016
commit
|
commitdiff
|
tree
2017-01-06
M
ark Abra
h
am
Do
c
ument
ISerializer cl
a
ss
commit
|
commitdiff
|
tree
2017-01-04
Mark A
b
r
a
ham
Stop try
i
ng to
use ob
j
d
u
mp --
r
eloc
o
n Mac
commit
|
commitdiff
|
tree
2017-01-04
Ma
r
k
Abr
a
ham
Fix documentation of
O
p
tionsVisi
t
or
commit
|
commitdiff
|
tree
2017-01-03
M
ark Abraham
Merge
b
ranch
r
e
lea
s
e-5-1 into release-2
0
1
6
commit
|
commitdiff
|
tree
2016-12-20
Mark Abr
a
ham
Corrected documentation
about eigenval
u
e handling
commit
|
commitdiff
|
tree
2016-12-20
Mark Abraham
Improve buil
d
sy
s
t
e
m for plug
i
n
s
u
pp
o
rt
commit
|
commitdiff
|
tree
2016-12-20
M
ark Abraham
Sa
n
iti
z
e some
include headers
commit
|
commitdiff
|
tree
2016-12-20
Mark
Abraha
m
Merge branch relea
s
e-201
6
commit
|
commitdiff
|
tree
2016-12-15
Mark Abraham
R
e
m
oved support for mul
t
iple entries in mdp files
commit
|
commitdiff
|
tree
2016-12-15
M
ark
A
braha
m
Handl
e
warninp correctly in xpm2ps
and m
e
mbed
commit
|
commitdiff
|
tree
2016-12-14
Mark
A
braham
Fix mislea
d
ing parall
e
lizat
i
on docs for gmx wha
m
commit
|
commitdiff
|
tree
2016-12-09
Mark Abrah
a
m
Fix lo
g
ic of TRR reading
commit
|
commitdiff
|
tree
2016-12-09
Mark Abraham
Remove nxframe from t_trxs
t
atus
commit
|
commitdiff
|
tree
2016-12-08
Mark Ab
r
aham
Consoli
d
ate files
s
u
pporting TNG file
I/O
commit
|
commitdiff
|
tree
2016-12-07
M
ark
Abraham
Merge branch rele
a
s
e
-
2
0
16
commit
|
commitdiff
|
tree
next