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Cleaned up memory usage in gmx traj and trjconv
2017-05-09
M
ark
Abra
h
a
m
C
l
e
an
e
d up memory usage in g
m
x
t
raj and trjconv
commit
|
commitdiff
|
tree
2017-04-22
Mark Abraham
Clean up me
m
ory u
s
age with o
e
nv
and
x
vg writi
n
g
commit
|
commitdiff
|
tree
2017-04-17
M
ark Abraha
m
Min
o
r
change to GPU c
o
mpatibility re
p
or
t
i
ng handling
commit
|
commitdiff
|
tree
2017-04-03
Mark
Abr
a
ham
Remove
d
o
_pbc_first
commit
|
commitdiff
|
tree
2017-03-31
Ma
r
k Abraha
m
Merg
e
b
r
anc
h
release
-
2016
commit
|
commitdiff
|
tree
2017-03-29
Mark
A
b
rah
a
m
Fi
x
parameter d
e
scription for d
i
hedral
_
restrain
t
s
commit
|
commitdiff
|
tree
2017-03-22
M
ark Abraham
Ad
d
s
ection t
o
u
ser g
u
ide for man
a
g
i
ng simulati
o
ns
commit
|
commitdiff
|
tree
2017-03-19
Mark Abraham
Fi
x
string
handling for gcc 7
commit
|
commitdiff
|
tree
2017-03-14
Mark
A
braham
Merge
b
ranch
r
elease-2016
commit
|
commitdiff
|
tree
2017-03-14
Mark Abraham
Bumpe
d
v
ersi
o
n
t
o prepare fo
r
next
p
atc
h
r
elease
commit
|
commitdiff
|
tree
2017-03-13
Mark
A
braha
m
V
e
r
s
ion 2016
.
3
commit
|
commitdiff
|
tree
2017-03-13
Mark Ab
r
a
ham
Modernize write_inpfil
e
commit
|
commitdiff
|
tree
2017-03-13
Mark
A
b
raham
Modernize r
e
ad_inp
f
ile
commit
|
commitdiff
|
tree
2017-03-13
Mark Abraham
Tests for gro
m
pp -
f
-
po
commit
|
commitdiff
|
tree
2017-03-09
Mark Abraham
Refactor GPU selection h
a
n
d
ling
commit
|
commitdiff
|
tree
2017-03-07
Mark Abrah
a
m
F
i
x
mino
r
issues in
g
mx traj
-av -af
commit
|
commitdiff
|
tree
2017-03-04
Ma
r
k Abrah
a
m
Fixes
f
o
r xl
c
om
p
ilers 13
.
1
.
5 on
P
ower8
commit
|
commitdiff
|
tree
2017-02-20
Ma
r
k
A
braham
Add tests for old gmx e
n
ergy function
a
lity
commit
|
commitdiff
|
tree
2017-02-17
Mar
k
Abraham
Us
e
g
mx
:
:Mutex and gmx::lo
c
k_gu
a
rd to fix some issu
e
s
commit
|
commitdiff
|
tree
2017-02-15
M
a
rk Abraham
Merge branch release-5-1 i
n
to
r
elease-2016
commit
|
commitdiff
|
tree
2017-02-14
M
a
r
k
Abr
a
ham
Fix handling
of previous v
i
rials
commit
|
commitdiff
|
tree
2017-02-14
Ma
r
k
A
braham
Reduce compila
t
ion
co
u
plin
g
commit
|
commitdiff
|
tree
2017-02-10
Ma
r
k Abraham
C
o
rr
e
c
t
e
d
outpu
t
of
gmx do_d
s
sp -sc
commit
|
commitdiff
|
tree
2017-02-09
M
a
rk Abr
a
ham
Complete the removal of stateful RNG
commit
|
commitdiff
|
tree
2017-02-09
Mark Abraha
m
Improved stat
e
_chang
e
_
natoms and us
e
d
it more
commit
|
commitdiff
|
tree
2017-02-09
M
a
rk Abraha
m
R
e
move EST_
D
I
S
TR f
r
om state
.
h
commit
|
commitdiff
|
tree
2017-02-09
Mark Abraham
E
n
hance
w
arninp
commit
|
commitdiff
|
tree
2017-02-08
Mark Abra
h
a
m
Ext
e
nd serializatio
n
to gmx_in
t
64_t
commit
|
commitdiff
|
tree
2017-02-08
M
a
rk Abraham
Remove docs
for unimplemented trjconv -cluster
c
enter
commit
|
commitdiff
|
tree
2017-02-08
Mark
Abrah
a
m
Create appl
i
ed-forces mo
d
u
l
e
gr
o
up
commit
|
commitdiff
|
tree
2017-02-08
Mark Abra
h
am
G
i
v
e
MDModules re
s
ponsibi
l
ity for
option handling
commit
|
commitdiff
|
tree
2017-02-07
Mark Abraham
Merge branch release-2
0
16
commit
|
commitdiff
|
tree
2017-02-07
Mark A
b
r
aham
Bumped versio
n
to prepare f
o
r
next patch release
commit
|
commitdiff
|
tree
2017-02-07
Mark A
b
r
aham
Introdu
c
ed system prepar
a
t
ion section to user
g
uid
e
commit
|
commitdiff
|
tree
2017-02-07
Mark Abraham
Ver
s
ion
20
1
6
.
2
commit
|
commitdiff
|
tree
2017-02-05
Mark Abraham
Merge branch release-
5
-1 into release-2016
commit
|
commitdiff
|
tree
2017-02-03
Mark Abraham
R
emove typ
e
def stru
c
t in some md
t
ypes files
commit
|
commitdiff
|
tree
2017-02-02
Mark Abraham
C
l
arify u
s
e
of t
a
u-p and pcoupl
t
ype
commit
|
commitdiff
|
tree
2017-01-31
M
a
rk Abrah
a
m
Merge bra
n
ch release-5-1 into release-2016
commit
|
commitdiff
|
tree
2017-01-30
Mar
k
Ab
r
a
h
am
Fix mult
i
-d
o
m
ain reruns
commit
|
commitdiff
|
tree
2017-01-30
M
a
rk Abraham
Don't
p
r
i
n
t invalid
per
f
orm
a
n
ce
data
commit
|
commitdiff
|
tree
2017-01-23
Mark A
b
r
ah
a
m
Stopped header files i
n
cluding
state
.
h
commit
|
commitdiff
|
tree
2017-01-22
Ma
r
k Abraham
Fixed gmx rmsf -q
-
oq
.
commit
|
commitdiff
|
tree
2017-01-21
M
a
rk Abraham
R
emove
d
init_state
commit
|
commitdiff
|
tree
2017-01-20
M
ark Abraham
Initiali
z
e GMX_*_LIBRA
R
IES cmak
e
variables ea
r
li
e
r
commit
|
commitdiff
|
tree
2017-01-14
Mark Abraha
m
Merg
e
branch release
-
2016
commit
|
commitdiff
|
tree
2017-01-06
Mark Abraham
Do
c
u
ment ISerializer
class
commit
|
commitdiff
|
tree
2017-01-04
Mark Abrah
a
m
Stop
t
r
ying to use objdump -
-
reloc on Mac
commit
|
commitdiff
|
tree
2017-01-04
Ma
r
k A
b
raham
F
ix
documentation of O
p
tionsVisitor
commit
|
commitdiff
|
tree
2017-01-03
Mark Abraham
Merge branch r
e
lea
s
e-5-1
into r
e
le
a
se-2
0
1
6
commit
|
commitdiff
|
tree
2016-12-20
Mark Abra
h
am
Corre
c
ted doc
u
ment
a
tion about eigenvalue h
a
ndling
commit
|
commitdiff
|
tree
2016-12-20
Mark Abraham
Impr
o
v
e
build system for plu
g
i
n support
commit
|
commitdiff
|
tree
2016-12-20
Ma
r
k Ab
r
ah
a
m
S
a
nit
i
ze
some i
n
clude headers
commit
|
commitdiff
|
tree
2016-12-20
Mark Abraha
m
Merge branch release-2
0
1
6
commit
|
commitdiff
|
tree
2016-12-15
Mark Abr
a
ham
Rem
o
ved support for multiple e
n
t
ri
e
s in mdp
f
i
l
es
commit
|
commitdiff
|
tree
2016-12-15
Mark Abraham
Handle war
n
i
n
p co
r
rectly i
n
xpm2ps and memb
e
d
commit
|
commitdiff
|
tree
2016-12-14
Mar
k
Ab
r
aham
Fix misleading par
a
llelization doc
s
f
o
r gmx w
h
am
commit
|
commitdiff
|
tree
2016-12-09
Mark Abr
a
ham
Fix l
o
gic of T
R
R
reading
commit
|
commitdiff
|
tree
2016-12-09
Mark Abraham
Remove nxfra
m
e
from
t_trxstatus
commit
|
commitdiff
|
tree
2016-12-08
Mark A
b
raham
Consolidate fi
l
es su
p
p
o
rting
T
NG file I/O
commit
|
commitdiff
|
tree
2016-12-07
Mar
k
Abraham
Merge
b
ranch release-2016
commit
|
commitdiff
|
tree
2016-12-07
Mar
k
Abraham
F
ix memo
r
y handl
i
n
g in gmx d
u
mp of
T
NG files
commit
|
commitdiff
|
tree
2016-12-05
Mark Ab
r
aham
Remove
undue
na
r
rowing of
i
nte
g
er in
TNG reading
commit
|
commitdiff
|
tree
2016-12-01
Mark Abr
a
ham
Add INSTALL-dev to aid people doing unusual builds
commit
|
commitdiff
|
tree
2016-12-01
Mark Abraham
Fix minor trjc
o
n
v
bug
commit
|
commitdiff
|
tree
2016-11-23
Mark Abr
a
h
a
m
S
top
including
t
n
g_io
_
fwd
.
h
commit
|
commitdiff
|
tree
2016-11-16
M
ark A
b
raham
Enhanced Ar
r
ayRef
commit
|
commitdiff
|
tree
2016-11-16
Mark Abrah
a
m
Crea
t
ed p
a
ddedvector
.
h
commit
|
commitdiff
|
tree
2016-11-16
M
ark
A
braham
Remov
e
un
i
mplemented
gmx
trjcat -v
e
l
commit
|
commitdiff
|
tree
2016-10-31
Mark
A
braham
Merge bra
n
c
h
rele
a
s
e-201
6
commit
|
commitdiff
|
tree
2016-10-31
Mark
A
br
a
ham
Me
r
ge branch rel
e
ase-20
1
6
commit
|
commitdiff
|
tree
2016-10-28
Mark Abraham
Bumped
version to prep
a
r
e
for n
e
xt patch r
e
lease
commit
|
commitdiff
|
tree
2016-10-28
M
a
r
k Abrah
a
m
Ver
s
ion 2016
.
1
commit
|
commitdiff
|
tree
2016-10-21
Mark Abr
a
ha
m
Updat
e
ins
t
all guide
commit
|
commitdiff
|
tree
2016-10-21
Mark Abraham
Upda
t
e cppcheck support to 1
.
76
.
1
commit
|
commitdiff
|
tree
2016-10-19
Mark Abraham
U
p
g
rade coverage m
a
trix
.
commit
|
commitdiff
|
tree
2016-10-18
Mar
k
Abraham
F
i
x
SIMD suggestion for
VMX
commit
|
commitdiff
|
tree
2016-10-12
Mark Abraham
Ma
k
e
r
egress
i
ont
e
sts u
p
dater b
u
ild work for mas
t
e
r
.
.
.
commit
|
commitdiff
|
tree
2016-10-11
Mark Abraham
Update for FFT
W
3
.
3
.
5
commit
|
commitdiff
|
tree
2016-10-10
Mark Abraha
m
Merge "Merge branch release-20
1
6
"
commit
|
commitdiff
|
tree
2016-10-09
Mark Abraham
Merge branch release-2016
commit
|
commitdiff
|
tree
2016-10-07
Mark Abraham
Ad
d
sc
r
ipt f
o
r Je
n
kins
r
e
gression
t
e
st updat
e
job
commit
|
commitdiff
|
tree
2016-10-03
Mar
k
Abr
a
h
a
m
M
e
rge branc
h
release
-
5-1 into release-
2
0
1
6
commit
|
commitdiff
|
tree
2016-10-03
Mark Abraham
Replace use of dep
r
ecated readdir_r
commit
|
commitdiff
|
tree
2016-09-12
Mar
k
A
braham
Preliminary c
l
ea
n
up of NVM
L
co
d
e
commit
|
commitdiff
|
tree
2016-09-08
Mark Abraham
Merge branch releas
e
-
5
-
1 int
o
rel
e
a
s
e-2016
commit
|
commitdiff
|
tree
2016-09-08
M
a
rk Abrah
a
m
Bum
p
ed pat
c
h n
u
m
ber to
prep
a
re f
o
r
future 5
.
1
.
5
release
commit
|
commitdiff
|
tree
2016-09-07
Mark Abraham
Version
5
.
1
.
4
commit
|
commitdiff
|
tree
2016-09-07
Mark Abraham
Rem
o
ved HIS1 from oplsaa and charmm definit
i
o
n
s
commit
|
commitdiff
|
tree
2016-09-07
M
ark
A
b
ra
h
am
Fix LYN charges
in amb
e
r03
commit
|
commitdiff
|
tree
2016-09-07
M
ar
k
Abr
a
h
a
m
Fix amber03 HIP
c
h
a
rg
e
s
commit
|
commitdiff
|
tree
2016-09-06
Mar
k
Abrah
a
m
Wor
k
around gl
i
bc 2
.
2
3
with CU
D
A
commit
|
commitdiff
|
tree
2016-08-27
M
a
rk
A
b
raham
Stop u
s
ing gmx_fatal in grompp
commit
|
commitdiff
|
tree
2016-08-24
Mark Abraham
R
e
move hacks for outdate
d
BlueGene support
commit
|
commitdiff
|
tree
2016-08-15
Mar
k
A
braham
Merg
e
bran
c
h
r
elea
s
e-201
6
commit
|
commitdiff
|
tree
2016-08-15
Mark Abr
a
ham
Fixes fo
r
BG/
Q
p
lat
f
orm
f
iles and in
s
tall guide
commit
|
commitdiff
|
tree
2016-08-12
Mark Abraham
Bum
p
number to prepare
f
or first patch releas
e
commit
|
commitdiff
|
tree
2016-08-04
M
ark Abraham
V
e
rsion
20
1
6
commit
|
commitdiff
|
tree
2016-07-29
Mark Abraham
Improve ha
n
dling of gmock and gcc6
commit
|
commitdiff
|
tree
2016-07-29
Mark Abraham
Me
r
ge branch release-5-1 into re
l
e
ase-
2
01
6
commit
|
commitdiff
|
tree
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