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Removed unnecessary static declarations for command-line parsing
2017-07-19
Mark Abraham
Ma
d
e
pos
t
-submit co
n
fig to test cl
a
ng+open
m
p
.
commit
|
commitdiff
|
tree
2017-07-19
Mark Abraham
I
mprove CMake imp
l
ementation fo
r
GMX_SIMD
commit
|
commitdiff
|
tree
2017-07-18
Mark Abraham
Converted some c
o
nst po
i
nters
i
n
t
o const refer
e
nces
.
.
.
commit
|
commitdiff
|
tree
2017-07-18
Mark A
b
raham
Eliminated pick_nbnx
n
_r
e
sou
r
c
es
commit
|
commitdiff
|
tree
2017-07-14
Mark A
b
raham
Implemented grompp
-po for options-style mdp handling
commit
|
commitdiff
|
tree
2017-07-14
Mark
A
b
raham
Cl
e
an
up cmak
e
build hos
t
de
t
ection
commit
|
commitdiff
|
tree
2017-07-13
Mark
A
braham
Clea
n
up
g
m
x
_m
d
ru
n
()
commit
|
commitdiff
|
tree
2017-07-13
M
a
rk
A
braham
C
le
a
ned up mdrunner_start_threads
commit
|
commitdiff
|
tree
2017-07-13
Mark Abraham
M
o
re
u
pdates
to testi
n
g
matrix
commit
|
commitdiff
|
tree
2017-07-07
M
ark Abraham
R
e
factor e
r
ror handling in init_gpu
commit
|
commitdiff
|
tree
2017-07-06
Mark Abrah
a
m
Simplify gmx_
g
pu_opt
_
t
commit
|
commitdiff
|
tree
2017-07-04
Mark Abr
a
ha
m
Clean
up pick_nb
n
xn_resources
commit
|
commitdiff
|
tree
2017-07-01
Mark Ab
r
aham
C
leaned up GP
U
emulation logic
commit
|
commitdiff
|
tree
2017-06-28
Ma
r
k Abraham
Cleane
d
up high
-
l
e
v
e
l boolean variable naming
commit
|
commitdiff
|
tree
2017-06-28
Mark Abraham
Merge branch re
l
ease-2016
commit
|
commitdiff
|
tree
2017-06-27
Mar
k
A
br
a
ham
Minor i
m
provements to test configs
commit
|
commitdiff
|
tree
2017-06-22
M
a
rk Ab
r
aham
Consolidated logic for c
h
oosing number of thread-MPI
.
.
.
commit
|
commitdiff
|
tree
2017-06-22
Mark A
b
raha
m
Replace misna
m
ed nbnxn_g
p
u
_acceleration
_
suppo
r
ted
commit
|
commitdiff
|
tree
2017-06-22
Mar
k
Abraham
C
onsolidate and
f
ix logic for mdrun -nb and
-
g
p
uid
commit
|
commitdiff
|
tree
2017-06-21
Mark
A
braham
Re
f
orm ngp
u
vari
a
ble
commit
|
commitdiff
|
tree
2017-06-21
Mark Abraham
Remo
v
e
b
Use
r
SetGpuIds field
commit
|
commitdiff
|
tree
2017-06-14
Mark Abraham
Sim
p
lify
r
e
portin
g
fr
o
m
init_gp
u
commit
|
commitdiff
|
tree
2017-06-12
Mar
k
Abra
h
am
Move
g
mx_parse_gpu_id out of checking function
commit
|
commitdiff
|
tree
2017-05-31
M
ark Abraha
m
New q
u
ot
e
commit
|
commitdiff
|
tree
2017-05-30
M
a
rk Abraham
Fix NVML e
r
r
o
r
messages
commit
|
commitdiff
|
tree
2017-05-27
Mark Abra
h
am
Quote
s
from Gottingen workshop
commit
|
commitdiff
|
tree
2017-05-26
Mark Abraham
Test invsixthroot function as intended
commit
|
commitdiff
|
tree
2017-05-15
Mark Abraham
Updated use of
c
om
p
iler specifiers in testing
commit
|
commitdiff
|
tree
2017-05-15
M
a
rk A
b
raham
Updated use of gcc-5
s
pec
i
fiers
commit
|
commitdiff
|
tree
2017-05-15
M
a
rk Abra
h
am
U
pdate clan
g
s
t
atic analyz
e
r slav
e
to u
s
e vers
i
on 4
commit
|
commitdiff
|
tree
2017-05-14
Mark Abraham
Update
clang-4
commit
|
commitdiff
|
tree
2017-05-09
Mark Abraham
Fix formatting of MKL
cmak
e
d
ocs
commit
|
commitdiff
|
tree
2017-05-09
Mark
A
braha
m
Merge branch release-2016
commit
|
commitdiff
|
tree
2017-05-09
Mark Abraham
Cleaned up memory u
s
age in gmx t
r
aj and trjconv
commit
|
commitdiff
|
tree
2017-04-22
Mark
A
bra
h
am
C
l
ean up mem
o
ry usa
g
e with
o
env and xvg
w
ri
t
in
g
commit
|
commitdiff
|
tree
2017-04-17
Mark Ab
r
aham
Minor change to GPU
compati
b
il
i
ty
reporting han
d
ling
commit
|
commitdiff
|
tree
2017-04-17
Mark A
b
ra
h
am
Prop
o
se
a
post-s
u
bmi
t
matrix
commit
|
commitdiff
|
tree
2017-04-03
Mar
k
Abraha
m
Rem
o
ve
d
o
_pbc_first
commit
|
commitdiff
|
tree
2017-03-31
Mark
A
b
r
a
ham
Merge bran
c
h
r
e
lease-2016
commit
|
commitdiff
|
tree
2017-03-29
Mark Ab
r
a
h
a
m
Fix pa
r
ame
t
e
r des
c
ription for
dihedra
l
_
r
e
s
t
rai
n
t
s
commit
|
commitdiff
|
tree
2017-03-22
Mark Abraham
Add s
e
c
t
ion to us
e
r gui
d
e
for managing simulatio
n
s
commit
|
commitdiff
|
tree
2017-03-19
M
ark Abraham
Fix stri
n
g
h
a
n
dling for gcc 7
commit
|
commitdiff
|
tree
2017-03-14
Mark Abraham
M
e
rge
branch releas
e
-201
6
commit
|
commitdiff
|
tree
2017-03-14
Mark Abraham
B
umped vers
i
on
t
o
prepa
r
e for
n
ext patch r
e
lease
commit
|
commitdiff
|
tree
2017-03-13
Mark
A
braham
Version 20
1
6
.
3
commit
|
commitdiff
|
tree
2017-03-13
Mark
Abraham
M
o
dernize write_inpfile
commit
|
commitdiff
|
tree
2017-03-13
Mar
k
Abraham
M
o
d
e
rnize read_inpfile
commit
|
commitdiff
|
tree
2017-03-13
Mark Abr
a
ha
m
T
e
s
t
s for gromp
p
-f -po
commit
|
commitdiff
|
tree
2017-03-09
Mark Abraham
Refact
o
r GPU
s
e
l
ection hand
l
ing
commit
|
commitdiff
|
tree
2017-03-07
Mark Abraham
Fix mino
r
issues in gmx traj -av -
a
f
commit
|
commitdiff
|
tree
2017-03-04
Mark Abra
h
am
Fi
x
es for x
l
c
ompil
e
rs 13
.
1
.
5
o
n
Power8
commit
|
commitdiff
|
tree
2017-02-20
Mark Ab
r
a
ham
A
d
d tests for old
g
mx energy functionality
commit
|
commitdiff
|
tree
2017-02-17
Mark Abraham
U
s
e gmx::Mutex and gmx::lock_guard
to fix som
e
i
ssues
commit
|
commitdiff
|
tree
2017-02-15
Mar
k
Abraham
Merge br
a
n
c
h
release-5-1 into re
l
eas
e
-2016
commit
|
commitdiff
|
tree
2017-02-14
Mark
A
b
raham
Fix handling of
p
revious vir
i
als
commit
|
commitdiff
|
tree
2017-02-14
Ma
r
k Abraham
Reduce co
m
pilation coupling
commit
|
commitdiff
|
tree
2017-02-10
Mark Abr
a
ha
m
Corrected output of g
m
x
d
o
_dssp -s
c
commit
|
commitdiff
|
tree
2017-02-09
M
ark
A
b
rah
a
m
Complete
the removal of stateful
R
NG
commit
|
commitdiff
|
tree
2017-02-09
Mark
Abraham
I
m
proved sta
t
e_change
_
natoms and us
e
d it more
commit
|
commitdiff
|
tree
2017-02-09
Mark
Abraham
Remove EST_DISTR from state
.
h
commit
|
commitdiff
|
tree
2017-02-09
M
ark Ab
r
ah
a
m
E
n
hance war
n
inp
commit
|
commitdiff
|
tree
2017-02-08
M
ark Abraham
Extend serialization to gmx_int64_t
commit
|
commitdiff
|
tree
2017-02-08
Mark Abraham
Remove docs f
o
r unim
p
lemented trjc
o
nv -cl
u
ste
r
cen
t
er
commit
|
commitdiff
|
tree
2017-02-08
Mar
k
Ab
r
aham
C
reat
e
applied-
f
orces m
o
dule group
commit
|
commitdiff
|
tree
2017-02-08
Mar
k
Abraham
Give MDModule
s
responsibility for op
t
ion
h
andling
commit
|
commitdiff
|
tree
2017-02-07
Mark Abraham
Mer
g
e
branch relea
s
e-201
6
commit
|
commitdiff
|
tree
2017-02-07
Ma
r
k Abraham
Bumped
v
ersion to
pre
p
are for next patch re
l
ease
commit
|
commitdiff
|
tree
2017-02-07
Mark Abr
a
ha
m
Introduced
s
yst
e
m
preparation section to
user guide
commit
|
commitdiff
|
tree
2017-02-07
Mark Abraha
m
Version 2016
.
2
commit
|
commitdiff
|
tree
2017-02-05
M
a
rk
A
b
ra
h
am
Merge branch r
e
lease-5-1 into
r
e
l
e
a
se
-
2016
commit
|
commitdiff
|
tree
2017-02-03
Mar
k
Abraham
Re
m
o
ve typedef struc
t
in some mdtyp
e
s files
commit
|
commitdiff
|
tree
2017-02-02
Mark Abraha
m
Clarify
u
s
e
of tau-p
and pcoup
l
t
y
pe
commit
|
commitdiff
|
tree
2017-01-31
M
a
rk Abraham
Merge
branch rel
e
ase-5-1 into releas
e
-
2016
commit
|
commitdiff
|
tree
2017-01-30
M
a
rk Abra
h
am
Fix multi-domain rerun
s
commit
|
commitdiff
|
tree
2017-01-30
Mark Abrah
a
m
Do
n
't
p
rint invalid
performance d
a
t
a
commit
|
commitdiff
|
tree
2017-01-23
Mark Abraham
Stopped header files including sta
t
e
.
h
commit
|
commitdiff
|
tree
2017-01-22
M
a
rk Abraham
Fixed gmx rmsf -q -
o
q
.
commit
|
commitdiff
|
tree
2017-01-21
Mar
k
Abraham
Remov
e
d init
_
state
commit
|
commitdiff
|
tree
2017-01-20
Mar
k
Abrah
a
m
Initialize GMX_*_LIB
R
ARIES cmak
e
variab
l
e
s
earlie
r
commit
|
commitdiff
|
tree
2017-01-14
Mark
A
braham
Merg
e
branch rel
e
a
s
e
-2016
commit
|
commitdiff
|
tree
2017-01-06
Mark Abraham
D
o
cume
n
t ISerialize
r
class
commit
|
commitdiff
|
tree
2017-01-04
M
a
rk Abraham
Stop
tryi
n
g to use
o
bjdump --reloc
on Mac
commit
|
commitdiff
|
tree
2017-01-04
Mark A
b
r
a
h
am
Fix
d
ocume
n
tation of OptionsVisito
r
commit
|
commitdiff
|
tree
2017-01-03
M
a
rk
A
braham
M
e
r
g
e
b
r
anch release-5-
1
into release-2016
commit
|
commitdiff
|
tree
2016-12-20
Mark A
b
raham
C
o
rrected d
o
c
umentation about eig
e
nvalu
e
handling
commit
|
commitdiff
|
tree
2016-12-20
Mark Abraham
Improve build
s
y
stem for plugin s
u
pport
commit
|
commitdiff
|
tree
2016-12-20
Mark
Abraha
m
San
i
tize some
i
n
cl
u
de hea
d
ers
commit
|
commitdiff
|
tree
2016-12-20
Mark Abraham
Merge branch rele
a
se-2
0
16
commit
|
commitdiff
|
tree
2016-12-15
Mark Abraham
Removed suppor
t
fo
r
multiple entr
i
es in m
d
p files
commit
|
commitdiff
|
tree
2016-12-15
Mark Abraham
Han
d
le warninp correctly in xpm2ps
a
nd memb
e
d
commit
|
commitdiff
|
tree
2016-12-14
Mark Abraham
Fix mislead
i
ng
p
ar
a
llelization d
o
cs
for gmx wham
commit
|
commitdiff
|
tree
2016-12-09
Mark Abraham
Fi
x
logic of
TRR reading
commit
|
commitdiff
|
tree
2016-12-09
Mark Abraham
Remove nxframe from t_trxstatus
commit
|
commitdiff
|
tree
2016-12-08
Mar
k
Ab
r
aham
Cons
o
lidate files supporting TNG file I/O
commit
|
commitdiff
|
tree
2016-12-07
Mark Abr
a
ham
Me
r
ge branch r
e
l
e
a
se-2016
commit
|
commitdiff
|
tree
2016-12-07
Ma
r
k Abraham
Fix memory handling
in gmx dump of TNG fi
l
es
commit
|
commitdiff
|
tree
2016-12-05
Mar
k
Abraham
Remove
u
ndue na
r
r
owing of
inte
g
er i
n
TNG
r
e
ading
commit
|
commitdiff
|
tree
2016-12-01
Mark Abraham
A
d
d INSTALL-de
v
t
o aid
pe
o
ple doing
unusu
a
l builds
commit
|
commitdiff
|
tree
2016-12-01
Mark A
b
raham
Fix minor trjconv bug
commit
|
commitdiff
|
tree
2016-11-23
Mark Abraha
m
S
t
op including tng_io_fwd
.
h
commit
|
commitdiff
|
tree
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