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Removed unused include statements
2017-08-03
Ma
r
k Abraham
R
e
moved unu
s
e
d
include st
a
tements
commit
|
commitdiff
|
tree
2017-08-01
Mark Ab
r
aha
m
Intro
d
uced Md
r
unner hig
h
-
l
evel class
commit
|
commitdiff
|
tree
2017-07-27
Mark Abraham
Enhance
cmake and relen
g
hand
l
ing o
f
GMX_USE_RDTSCP
commit
|
commitdiff
|
tree
2017-07-24
Mark
A
braham
Separated responsibility for co
n
sistency checking
commit
|
commitdiff
|
tree
2017-07-24
Mark Ab
r
aham
Remove unnece
s
s
ary GPU
c
hecking code
commit
|
commitdiff
|
tree
2017-07-20
Mark
Abraham
Cleaned
u
p bUse
G
pu in
r
unner
commit
|
commitdiff
|
tree
2017-07-20
Mark Ab
r
ah
a
m
Stop
d
u
plica
t
e p
r
inting o
f
detected GPUs
commit
|
commitdiff
|
tree
2017-07-20
Mark Abrah
a
m
Fix use of GMX_S
I
MD in own-fftw bu
i
ld
commit
|
commitdiff
|
tree
2017-07-19
Mark Abraham
Made po
s
t-submit config to test clang+openmp
.
commit
|
commitdiff
|
tree
2017-07-19
Mark Abraham
Improve CM
a
k
e
i
m
plementa
t
ion
f
or
G
MX_SIMD
commit
|
commitdiff
|
tree
2017-07-18
Mark Abraham
Converte
d
some const poi
n
t
e
r
s
into const re
f
e
r
ences
.
.
.
commit
|
commitdiff
|
tree
2017-07-18
Mark Abr
a
ham
Elimina
t
ed
pick_nbnxn_resources
commit
|
commitdiff
|
tree
2017-07-14
Mark Abra
h
am
I
m
p
l
emented grompp -
p
o for
o
p
tions-style mdp ha
n
d
l
ing
commit
|
commitdiff
|
tree
2017-07-14
Mark Abraham
C
l
ean up cmake b
u
ild
h
o
s
t detection
commit
|
commitdiff
|
tree
2017-07-13
M
ark
A
b
r
aham
C
l
ean up gmx
_
m
d
r
un()
commit
|
commitdiff
|
tree
2017-07-13
Ma
r
k
A
braham
Cleaned up
mdrunner_start_thre
a
ds
commit
|
commitdiff
|
tree
2017-07-13
Mark Abraham
More updates
to t
e
sting ma
t
rix
commit
|
commitdiff
|
tree
2017-07-07
Mark Abraha
m
Refactor error
handling in init_g
p
u
commit
|
commitdiff
|
tree
2017-07-06
Mark Abraham
Simplif
y
gmx_gpu
_
opt_t
commit
|
commitdiff
|
tree
2017-07-04
Mark
Abrah
a
m
Cl
e
an u
p
pick_nbn
x
n_resources
commit
|
commitdiff
|
tree
2017-07-01
Mark Abraham
Cleaned up
G
PU emul
a
tion logic
commit
|
commitdiff
|
tree
2017-06-28
Ma
r
k Abrah
a
m
C
l
e
a
n
e
d u
p
high-level boolean
v
ar
i
able n
a
ming
commit
|
commitdiff
|
tree
2017-06-28
M
a
rk Abraham
Merge bran
c
h release-
2
016
commit
|
commitdiff
|
tree
2017-06-27
M
ark Abraham
Minor improveme
n
t
s
to test config
s
commit
|
commitdiff
|
tree
2017-06-22
Mark Abraham
Consol
i
d
a
ted logic
for
choosing number of thr
e
a
d-MPI
.
.
.
commit
|
commitdiff
|
tree
2017-06-22
Mark A
b
raham
Replace m
i
snam
e
d nbnxn_gpu_
a
cceleration_supp
o
r
t
ed
commit
|
commitdiff
|
tree
2017-06-22
Mark Abraham
Consolidate a
n
d fix l
o
g
ic for mdrun -nb and -gpui
d
commit
|
commitdiff
|
tree
2017-06-21
Ma
r
k Abr
a
ham
Reform ng
p
u
variable
commit
|
commitdiff
|
tree
2017-06-21
Mark Abra
h
am
Remo
v
e
b
Use
r
SetGp
u
Ids field
commit
|
commitdiff
|
tree
2017-06-14
Mark Abraham
S
i
mplify reporting from ini
t
_gpu
commit
|
commitdiff
|
tree
2017-06-12
Ma
r
k
Ab
r
aham
Move gmx_parse_gpu_id out of checking functio
n
commit
|
commitdiff
|
tree
2017-05-31
Mark Abraham
New quot
e
commit
|
commitdiff
|
tree
2017-05-30
Mark
Abraham
F
i
x NVM
L
error messages
commit
|
commitdiff
|
tree
2017-05-27
M
ar
k
A
b
r
aham
Quot
e
s
from
G
ottingen w
o
r
k
shop
commit
|
commitdiff
|
tree
2017-05-26
M
ar
k
A
braham
Test invsixthroot fun
c
tio
n
as int
e
nded
commit
|
commitdiff
|
tree
2017-05-15
Mark
Abraham
Updated use o
f
com
p
iler spe
c
if
i
ers in test
i
n
g
commit
|
commitdiff
|
tree
2017-05-15
Mar
k
Abraha
m
Updated use of gcc-5 specifiers
commit
|
commitdiff
|
tree
2017-05-15
M
ark Abraham
Update cla
n
g stat
i
c anal
y
z
er sla
v
e to us
e
v
ersion 4
commit
|
commitdiff
|
tree
2017-05-14
Mark A
b
raham
Update cl
a
ng-4
commit
|
commitdiff
|
tree
2017-05-09
Mark Abraham
Fix for
m
a
t
ting of
MKL cmake docs
commit
|
commitdiff
|
tree
2017-05-09
M
a
r
k
Abraham
Me
r
ge bra
n
ch rele
a
se-2016
commit
|
commitdiff
|
tree
2017-05-09
Mark Abra
h
am
Clea
n
ed up memory usa
g
e in gm
x
traj and
t
r
jconv
commit
|
commitdiff
|
tree
2017-04-22
Mark Abra
h
am
Clean
up memory usage
w
ith
o
e
nv an
d
xvg writing
commit
|
commitdiff
|
tree
2017-04-17
Mark A
b
raham
Minor change
t
o GPU
compatibili
t
y reporting
handling
commit
|
commitdiff
|
tree
2017-04-17
M
a
rk A
b
raham
Propose a post-s
u
bmit matrix
commit
|
commitdiff
|
tree
2017-04-03
Mark Abraham
Remove do_pbc_
f
irst
commit
|
commitdiff
|
tree
2017-03-31
Mark Abraham
Merge branch release-2016
commit
|
commitdiff
|
tree
2017-03-29
Mark Abra
h
am
Fix parameter des
c
r
i
p
t
i
on for
dihedral
_
restra
i
nts
commit
|
commitdiff
|
tree
2017-03-22
Mark Abraham
Add se
c
tion
t
o u
s
er guide for m
a
naging simulatio
n
s
commit
|
commitdiff
|
tree
2017-03-19
Mark A
b
raha
m
Fix string handling for gcc 7
commit
|
commitdiff
|
tree
2017-03-14
Mark Abraha
m
M
e
rge branch r
e
lease-2016
commit
|
commitdiff
|
tree
2017-03-14
Ma
r
k Abraham
Bumped v
e
r
s
ion to pr
e
pare
f
o
r next patch release
commit
|
commitdiff
|
tree
2017-03-13
M
ark Abr
a
ham
Version 201
6
.
3
commit
|
commitdiff
|
tree
2017-03-13
Mark Ab
r
aham
Modernize
w
rite_inpfile
commit
|
commitdiff
|
tree
2017-03-13
Mar
k
A
braham
Modernize read_inpf
i
l
e
commit
|
commitdiff
|
tree
2017-03-13
M
ark
A
braham
Tests
f
or gro
m
p
p
-f -po
commit
|
commitdiff
|
tree
2017-03-09
Mark Abraham
Refactor
G
P
U
selec
t
ion ha
n
dli
n
g
commit
|
commitdiff
|
tree
2017-03-07
Mark
Abraham
Fix mi
n
or issue
s
in gmx traj -av -af
commit
|
commitdiff
|
tree
2017-03-04
M
ar
k
Abraham
F
ix
e
s f
o
r xl compilers 13
.
1
.
5
o
n Powe
r
8
commit
|
commitdiff
|
tree
2017-02-20
Mark Abraham
Add test
s
for old gmx ene
r
gy
f
unc
t
ionality
commit
|
commitdiff
|
tree
2017-02-17
Mark Abraham
Use gmx::Mutex an
d
g
mx::lock_guard
t
o fix some
i
s
s
ues
commit
|
commitdiff
|
tree
2017-02-15
M
a
r
k Abra
h
am
Mer
g
e branch release-5-1 int
o
relea
s
e-2016
commit
|
commitdiff
|
tree
2017-02-14
Mark Abraham
Fix
hand
l
ing o
f
pre
v
ious vi
r
ials
commit
|
commitdiff
|
tree
2017-02-14
Mark
A
braham
Red
u
ce compi
l
a
tion coup
l
ing
commit
|
commitdiff
|
tree
2017-02-10
Ma
r
k Ab
r
aham
Corrected output of gm
x
do_d
s
sp -sc
commit
|
commitdiff
|
tree
2017-02-09
Ma
r
k
Abra
h
a
m
Com
p
lete the removal of stateful RNG
commit
|
commitdiff
|
tree
2017-02-09
Mark Abraha
m
I
mproved
s
t
ate_chan
g
e_natoms
a
nd used it more
commit
|
commitdiff
|
tree
2017-02-09
Mark
A
b
raham
Remove
E
ST_DI
S
TR from st
a
te
.
h
commit
|
commitdiff
|
tree
2017-02-09
Mark Abrah
a
m
Enhanc
e
warninp
commit
|
commitdiff
|
tree
2017-02-08
Mark
Ab
r
a
ham
Extend se
r
ialization to gmx_int64_t
commit
|
commitdiff
|
tree
2017-02-08
Mark A
b
raham
Remove
d
ocs for uni
m
pl
e
ment
e
d
t
rjco
n
v -c
l
ustercenter
commit
|
commitdiff
|
tree
2017-02-08
Mark Abraham
Create applied-forces module
g
r
oup
commit
|
commitdiff
|
tree
2017-02-08
Mark Abra
h
am
Give M
D
Module
s
respons
i
bility
for
o
ption handling
commit
|
commitdiff
|
tree
2017-02-07
Ma
r
k Abraha
m
Merge branch
r
elease-2016
commit
|
commitdiff
|
tree
2017-02-07
Mark A
b
ra
h
am
Bumpe
d
v
e
rsion
t
o prepare for
n
ext patch re
l
ease
commit
|
commitdiff
|
tree
2017-02-07
M
ark Abraham
Intro
d
uced
s
ystem preparation
section to user guide
commit
|
commitdiff
|
tree
2017-02-07
M
a
rk Abrah
a
m
Vers
i
on 2016
.
2
commit
|
commitdiff
|
tree
2017-02-05
Mark Abraham
Merg
e
br
a
nc
h
release-5
-
1 i
n
to release-2016
commit
|
commitdiff
|
tree
2017-02-03
Mark Abraham
Remove ty
p
edef struct in some
m
dtypes files
commit
|
commitdiff
|
tree
2017-02-02
Mar
k
Abraham
Clarify
use of
tau-p and p
c
ouplty
p
e
commit
|
commitdiff
|
tree
2017-01-31
Mark Abr
a
ha
m
Merg
e
branch releas
e
-5-1
i
nto rele
a
se-20
1
6
commit
|
commitdiff
|
tree
2017-01-30
Mar
k
Abr
a
ham
F
ix mu
l
ti
-
domain reruns
commit
|
commitdiff
|
tree
2017-01-30
Mar
k
Abra
h
am
Don't print invalid performance data
commit
|
commitdiff
|
tree
2017-01-23
Mark Abra
h
a
m
Stopp
e
d head
e
r files i
n
clu
d
ing state
.
h
commit
|
commitdiff
|
tree
2017-01-22
Mark Ab
r
ah
a
m
Fix
e
d gmx rms
f
-q -oq
.
commit
|
commitdiff
|
tree
2017-01-21
Mark
A
b
raham
R
e
m
ove
d
ini
t
_state
commit
|
commitdiff
|
tree
2017-01-20
M
a
r
k Abraham
Initi
a
l
ize GMX_*_LI
B
R
A
RIES cmak
e
va
r
iables earlier
commit
|
commitdiff
|
tree
2017-01-14
Mark A
b
r
a
ham
Merge branch rele
a
se-2016
commit
|
commitdiff
|
tree
2017-01-06
M
a
r
k
Abraham
Docum
e
nt I
S
erializer class
commit
|
commitdiff
|
tree
2017-01-04
Mark Abra
h
a
m
Stop
trying to
use objdump
-
-r
e
loc on
Ma
c
commit
|
commitdiff
|
tree
2017-01-04
Ma
r
k Abraham
Fix d
o
cumentation of OptionsVis
i
t
or
commit
|
commitdiff
|
tree
2017-01-03
Mark Abraham
Merge branch release
-
5-1
into re
l
ease-2016
commit
|
commitdiff
|
tree
2016-12-20
M
a
rk
A
braham
Corrected documentation about
e
igen
v
alue
handling
commit
|
commitdiff
|
tree
2016-12-20
Mark
A
bra
h
am
Impr
o
ve buil
d
syst
e
m
for plu
g
in support
commit
|
commitdiff
|
tree
2016-12-20
Mark Abr
a
ham
Sa
n
itize some includ
e
headers
commit
|
commitdiff
|
tree
2016-12-20
Mark Abraham
Me
r
ge branch release-2016
commit
|
commitdiff
|
tree
2016-12-15
Mark Abraham
Re
m
ove
d
su
p
port for
multiple
e
n
t
ries in
mdp f
i
les
commit
|
commitdiff
|
tree
2016-12-15
Mark Abraham
H
andle w
a
rninp
correctl
y
in xpm2
p
s and
m
em
b
ed
commit
|
commitdiff
|
tree
2016-12-14
Mar
k
Abraham
Fix m
i
sleading paral
l
elizat
i
on docs
f
o
r gmx wham
commit
|
commitdiff
|
tree
2016-12-09
Mark Abraham
Fix logic of
T
RR reading
commit
|
commitdiff
|
tree
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