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Clean up cmake build host detection
2017-07-14
Mark Abraham
Clean up cmake b
u
ild
h
ost de
t
ection
commit
|
commitdiff
|
tree
2017-07-13
M
a
rk
A
bra
h
am
Cl
e
an up gmx_mdrun()
commit
|
commitdiff
|
tree
2017-07-13
Mark Abraham
Clean
e
d up mdrunner_start_threads
commit
|
commitdiff
|
tree
2017-07-13
Mark Abraham
M
ore up
d
a
tes to testing matrix
commit
|
commitdiff
|
tree
2017-07-07
Mark Abraham
Refactor erro
r
handling in init_gpu
commit
|
commitdiff
|
tree
2017-07-06
Mark Abraham
Si
m
p
l
i
fy
g
mx_gpu_o
p
t
_t
commit
|
commitdiff
|
tree
2017-07-04
Mark Ab
r
aham
Clean up pick_n
b
nxn_resource
s
commit
|
commitdiff
|
tree
2017-07-01
Mark Abrah
a
m
C
leaned up
GPU em
u
lation logic
commit
|
commitdiff
|
tree
2017-06-28
Mar
k
Abraham
Clean
e
d up
high-level b
o
o
le
a
n variable
n
aming
commit
|
commitdiff
|
tree
2017-06-28
Mar
k
Abraham
Mer
g
e branch release-2016
commit
|
commitdiff
|
tree
2017-06-27
Mark Abr
a
ham
Minor improvements
t
o
t
est configs
commit
|
commitdiff
|
tree
2017-06-22
Mark
A
braham
Con
s
o
l
i
date
d
logic
for cho
o
sing n
u
mb
e
r of th
r
ead-
M
PI
.
.
.
commit
|
commitdiff
|
tree
2017-06-22
Ma
r
k Abraham
Replace m
i
s
n
amed nbnx
n
_gpu
_
a
c
celeration_su
p
porte
d
commit
|
commitdiff
|
tree
2017-06-22
Mark Abraha
m
Cons
o
li
d
ate a
n
d
fi
x
logic for mdrun -nb
and
-
g
puid
commit
|
commitdiff
|
tree
2017-06-21
Mark Abraham
Reform ngpu variable
commit
|
commitdiff
|
tree
2017-06-21
Mark Abraha
m
R
e
move bUserSetGpuIds fi
e
ld
commit
|
commitdiff
|
tree
2017-06-14
Mark Abraham
Simpl
i
fy reporting f
r
o
m init_gpu
commit
|
commitdiff
|
tree
2017-06-12
Mark Abraham
Move gmx_parse_gpu_id out of checking fun
c
tion
commit
|
commitdiff
|
tree
2017-05-31
Mark Abraham
New quo
t
e
commit
|
commitdiff
|
tree
2017-05-30
M
a
r
k Abraham
Fix NVM
L
error mes
s
ages
commit
|
commitdiff
|
tree
2017-05-27
Mark
Abr
a
ha
m
Quot
e
s from Gottingen worksho
p
commit
|
commitdiff
|
tree
2017-05-26
Mark Abraham
Test invsixth
r
o
o
t func
t
ion as in
t
en
d
ed
commit
|
commitdiff
|
tree
2017-05-15
Mark
A
bra
h
a
m
Updated u
s
e of compiler specifiers in testing
commit
|
commitdiff
|
tree
2017-05-15
Mar
k
Abraham
Updated use of gcc-5 speci
f
iers
commit
|
commitdiff
|
tree
2017-05-15
Mark Abrah
a
m
Upd
a
te clang stat
i
c analyze
r
slave to
u
se
v
e
rsion 4
commit
|
commitdiff
|
tree
2017-05-14
Mark Abr
a
ham
Up
d
ate cl
a
ng-4
commit
|
commitdiff
|
tree
2017-05-09
Mark Abraham
Fix formatting of MK
L
cmake docs
commit
|
commitdiff
|
tree
2017-05-09
Ma
r
k
Abrah
a
m
M
erge bra
n
ch release-201
6
commit
|
commitdiff
|
tree
2017-05-09
Mark Abraham
Cleaned u
p
memo
r
y
usa
g
e in gmx tra
j
and trjc
o
n
v
commit
|
commitdiff
|
tree
2017-04-22
Mark Abraham
Clean up
m
emory usa
g
e
w
ith oe
n
v a
n
d
xvg writing
commit
|
commitdiff
|
tree
2017-04-17
Mark
A
braham
Mi
n
or change to GPU com
p
atibili
t
y reporting hand
l
ing
commit
|
commitdiff
|
tree
2017-04-17
Mark Abraham
P
ropose a post-submit
mat
r
i
x
commit
|
commitdiff
|
tree
2017-04-03
Mark Abr
a
ham
Remove do_pbc_first
commit
|
commitdiff
|
tree
2017-03-31
Mark Abraham
Merge bra
n
ch release-2016
commit
|
commitdiff
|
tree
2017-03-29
Mark Abraham
Fix parameter
description for dihed
r
al_restraints
commit
|
commitdiff
|
tree
2017-03-22
Mark Abraham
Add section to us
e
r gui
d
e f
o
r
ma
n
aging si
m
ulations
commit
|
commitdiff
|
tree
2017-03-19
M
a
r
k
Abraha
m
Fix st
r
ing h
a
ndli
n
g for gcc 7
commit
|
commitdiff
|
tree
2017-03-14
Mark Abr
a
ham
M
er
g
e branch release-2
0
16
commit
|
commitdiff
|
tree
2017-03-14
Mark
A
b
raham
Bumpe
d
version t
o
prepare for next patch re
l
ease
commit
|
commitdiff
|
tree
2017-03-13
Mark
Abra
h
am
V
e
r
s
i
on 201
6
.
3
commit
|
commitdiff
|
tree
2017-03-13
Mark Ab
r
aham
M
odernize write_inpfile
commit
|
commitdiff
|
tree
2017-03-13
Mark Abraham
Modernize read_inpfile
commit
|
commitdiff
|
tree
2017-03-13
Mark A
b
raham
Te
s
ts for
grompp -f -
p
o
commit
|
commitdiff
|
tree
2017-03-09
Mark Abraham
R
efacto
r
GPU selecti
o
n h
a
n
dling
commit
|
commitdiff
|
tree
2017-03-07
Mark
A
brah
a
m
Fix minor issue
s
i
n g
m
x traj -av -af
commit
|
commitdiff
|
tree
2017-03-04
Mark Abr
a
ham
F
i
xe
s
for x
l
co
m
p
i
lers 13
.
1
.
5
on
P
ower8
commit
|
commitdiff
|
tree
2017-02-20
Mark Abraham
Add tests f
o
r old gmx ene
r
gy functionality
commit
|
commitdiff
|
tree
2017-02-17
Mark Abra
h
a
m
Use gmx::Mutex and
gmx::lock_gua
r
d
t
o fix some i
s
sues
commit
|
commitdiff
|
tree
2017-02-15
Mark Abrah
a
m
Mer
g
e branch r
e
l
e
ase-5-1 into r
e
lease-2016
commit
|
commitdiff
|
tree
2017-02-14
Mark Ab
r
aham
F
i
x
handling of pr
e
vious virials
commit
|
commitdiff
|
tree
2017-02-14
Mark Abraham
Reduce compilat
i
on couplin
g
commit
|
commitdiff
|
tree
2017-02-10
Mark
A
bra
h
am
Cor
r
ected outpu
t
of
gmx do
_
dss
p
-s
c
commit
|
commitdiff
|
tree
2017-02-09
Mark Abraham
Complete the remov
a
l of statefu
l
RNG
commit
|
commitdiff
|
tree
2017-02-09
Mark Abraha
m
Improved
state
_
change_na
t
oms an
d
u
s
ed
i
t more
commit
|
commitdiff
|
tree
2017-02-09
M
a
r
k
Abraham
Remove EST_DISTR from sta
t
e
.
h
commit
|
commitdiff
|
tree
2017-02-09
Mar
k
Abraham
Enhance
w
arninp
commit
|
commitdiff
|
tree
2017-02-08
Ma
r
k A
b
r
a
ham
Extend ser
i
alization
t
o gmx_i
n
t
6
4
_t
commit
|
commitdiff
|
tree
2017-02-08
Mark A
b
raham
Remov
e
docs fo
r
unimplemented
t
rjconv -
c
l
uster
c
enter
commit
|
commitdiff
|
tree
2017-02-08
Mark Abrah
a
m
Creat
e
app
l
ie
d
-forces
module group
commit
|
commitdiff
|
tree
2017-02-08
Mark Abraham
Give MDModul
e
s
r
e
s
ponsibility
f
or o
p
tion
ha
n
dling
commit
|
commitdiff
|
tree
2017-02-07
Mark
A
braham
Merge branch release-20
1
6
commit
|
commitdiff
|
tree
2017-02-07
M
a
rk
A
braham
Bumped version
to pr
e
pare for
n
ext patch release
commit
|
commitdiff
|
tree
2017-02-07
Mark Abraham
Introduced
syste
m
pre
p
arati
o
n se
c
tion to use
r
g
uide
commit
|
commitdiff
|
tree
2017-02-07
Mar
k
Abr
a
ham
Ver
s
io
n
2
016
.
2
commit
|
commitdiff
|
tree
2017-02-05
Mark Abraham
Merge branc
h
release-5-
1
into r
e
l
e
ase-201
6
commit
|
commitdiff
|
tree
2017-02-03
Mark Abra
h
am
R
emove typedef struc
t
in som
e
mdtypes
f
iles
commit
|
commitdiff
|
tree
2017-02-02
Mark Abr
a
h
a
m
C
l
ar
i
fy use of tau-p and pcouplty
p
e
commit
|
commitdiff
|
tree
2017-01-31
Mark Abr
a
h
am
Merge branc
h
release-5-1 into rele
a
s
e
-
2
016
commit
|
commitdiff
|
tree
2017-01-30
M
a
r
k Abraham
Fix mu
l
ti-domain rer
u
ns
commit
|
commitdiff
|
tree
2017-01-30
Mark
A
braham
Don't pr
i
nt inv
a
lid perfo
r
m
a
n
ce d
a
ta
commit
|
commitdiff
|
tree
2017-01-23
Mark Abrah
a
m
S
topped head
e
r file
s
including stat
e
.
h
commit
|
commitdiff
|
tree
2017-01-22
M
ark Abraham
Fixed gmx rms
f
-q -o
q
.
commit
|
commitdiff
|
tree
2017-01-21
Mark
A
b
raham
Rem
o
v
e
d init_
s
tate
commit
|
commitdiff
|
tree
2017-01-20
Mark Abraha
m
Initial
i
ze GM
X
_*_LI
B
RAR
I
ES cmake variables ea
r
lier
commit
|
commitdiff
|
tree
2017-01-14
Mark Abra
h
am
Merge branch release-
2
0
1
6
commit
|
commitdiff
|
tree
2017-01-06
Mark Abr
a
ham
D
o
cument ISerializer class
commit
|
commitdiff
|
tree
2017-01-04
Mar
k
Ab
r
ah
a
m
Stop t
r
ying
to use
obj
d
u
m
p -
-
reloc on Mac
commit
|
commitdiff
|
tree
2017-01-04
Mark A
b
raha
m
Fi
x
doc
u
ment
a
t
i
on of Opt
i
onsVisitor
commit
|
commitdiff
|
tree
2017-01-03
Mark Abraham
Merge branc
h
rele
a
se-5-1 into
r
el
e
a
s
e-
2
0
16
commit
|
commitdiff
|
tree
2016-12-20
Mark Abraham
Correct
e
d documentation
a
b
o
ut eigen
v
alue handling
commit
|
commitdiff
|
tree
2016-12-20
M
a
rk Abraham
Improve
b
uild sys
t
em for
p
l
ugin support
commit
|
commitdiff
|
tree
2016-12-20
Mark Abraham
Sanitize some incl
u
de headers
commit
|
commitdiff
|
tree
2016-12-20
Mark Ab
r
aha
m
Merge branch release-2016
commit
|
commitdiff
|
tree
2016-12-15
Mark Abraham
R
e
moved s
u
pport for multi
p
le e
n
tr
i
e
s
in m
d
p files
commit
|
commitdiff
|
tree
2016-12-15
Mark Abr
a
h
am
Handle
w
arni
n
p corre
c
t
ly in xpm2p
s
an
d
me
m
bed
commit
|
commitdiff
|
tree
2016-12-14
Mark Abraham
F
i
x misleading parall
e
lization
docs for gmx wham
commit
|
commitdiff
|
tree
2016-12-09
Mark Abraha
m
Fix logic of TRR
r
e
ad
i
ng
commit
|
commitdiff
|
tree
2016-12-09
Ma
r
k
Abraham
Remo
v
e nx
f
rame from t_trxstat
u
s
commit
|
commitdiff
|
tree
2016-12-08
Mark
Abraham
Consolidate files
s
u
p
p
o
rtin
g
TNG
f
ile I/O
commit
|
commitdiff
|
tree
2016-12-07
Mark Abraham
Merge
branch releas
e
-2016
commit
|
commitdiff
|
tree
2016-12-07
M
ark
Abr
a
ham
F
i
x memory handlin
g
in gm
x
dump of TNG
f
iles
commit
|
commitdiff
|
tree
2016-12-05
Mark Abraham
Remove undue narrowing
of inte
g
e
r
in TNG r
e
ading
commit
|
commitdiff
|
tree
2016-12-01
Mark Ab
r
aham
A
d
d INSTALL
-
dev to aid people
d
oing unusual bu
i
l
d
s
commit
|
commitdiff
|
tree
2016-12-01
Mark Abraham
Fix
m
inor
t
rj
c
onv bug
commit
|
commitdiff
|
tree
2016-11-23
M
ar
k
Abrah
a
m
S
t
op including
t
ng_io_fwd
.
h
commit
|
commitdiff
|
tree
2016-11-16
Mark Abraham
Enhance
d
ArrayRef
commit
|
commitdiff
|
tree
2016-11-16
Mark Abraham
Created
paddedvector
.
h
commit
|
commitdiff
|
tree
2016-11-16
M
a
rk
A
b
raham
Remo
v
e unimplemen
t
ed gmx trjcat -vel
commit
|
commitdiff
|
tree
2016-10-31
Mark Abraham
Mer
g
e branch release-2016
commit
|
commitdiff
|
tree
2016-10-31
Mark Abraham
Merge b
r
anch release-2
0
16
commit
|
commitdiff
|
tree
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