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Clean up cmake build host detection
2017-07-14
Mark Abraham
Clean up cmake bui
l
d host detection
commit
|
commitdiff
|
tree
2017-07-13
M
a
r
k
Abraham
C
lean up gm
x
_
mdrun
(
)
commit
|
commitdiff
|
tree
2017-07-13
Mark Abr
a
ham
Cleaned up mdrunner_start_threads
commit
|
commitdiff
|
tree
2017-07-13
Ma
r
k Abraham
More upda
t
es
to
t
esting matrix
commit
|
commitdiff
|
tree
2017-07-07
Mark Abraham
Refacto
r
error ha
n
dlin
g
i
n
i
n
i
t
_g
p
u
commit
|
commitdiff
|
tree
2017-07-06
Mark Abra
h
am
Simplify gmx_gpu
_
o
p
t_t
commit
|
commitdiff
|
tree
2017-07-04
Mark Abraham
Cl
e
an up
p
ick_nbnxn_resou
r
ces
commit
|
commitdiff
|
tree
2017-07-01
Mark Abraham
Cleaned up GPU emulation logic
commit
|
commitdiff
|
tree
2017-06-28
Mark A
b
raham
Cleaned
u
p high-l
e
vel b
o
o
l
ean
v
ariable naming
commit
|
commitdiff
|
tree
2017-06-28
Mark Ab
r
aham
Merge branch release-2016
commit
|
commitdiff
|
tree
2017-06-27
Mark Abraha
m
Minor improvements to test
conf
i
gs
commit
|
commitdiff
|
tree
2017-06-22
Mark Abraham
Consolid
a
ted logic for
c
hoosing
n
u
mber
of thread-MPI
.
.
.
commit
|
commitdiff
|
tree
2017-06-22
Mark A
b
raham
Replace misnamed nbnx
n
_gpu_a
c
c
e
leration_supported
commit
|
commitdiff
|
tree
2017-06-22
Mark Abraham
C
onsolidate and
fix l
o
gic fo
r
md
r
un -nb and -gp
u
id
commit
|
commitdiff
|
tree
2017-06-21
Mark
A
braham
R
e
form
ngpu v
a
riabl
e
commit
|
commitdiff
|
tree
2017-06-21
Mar
k
Abraham
R
emove bUserSetGpuIds
f
i
eld
commit
|
commitdiff
|
tree
2017-06-14
Ma
r
k Abr
a
ham
Simplify report
i
ng f
r
om
i
nit
_
gpu
commit
|
commitdiff
|
tree
2017-06-12
Mark Abrah
a
m
Move gmx_p
a
rse_gpu_id
o
ut
o
f
checking function
commit
|
commitdiff
|
tree
2017-05-31
M
a
rk Abr
a
ham
New quote
commit
|
commitdiff
|
tree
2017-05-30
Mar
k
Abraham
Fix
N
V
M
L
err
o
r messag
e
s
commit
|
commitdiff
|
tree
2017-05-27
Mark Abraham
Quotes from Gottingen worksh
o
p
commit
|
commitdiff
|
tree
2017-05-26
Mark Abraham
T
e
s
t
invsi
x
throot functi
o
n
a
s intended
commit
|
commitdiff
|
tree
2017-05-15
Mark
A
bra
h
am
Upda
t
e
d
use of compiler speci
f
iers
in testing
commit
|
commitdiff
|
tree
2017-05-15
Mark Abra
h
am
Upda
t
ed
use of gcc-5 specifier
s
commit
|
commitdiff
|
tree
2017-05-15
Ma
r
k Abra
h
am
U
p
date clang static ana
l
yz
e
r slave to
u
se
v
ersion
4
commit
|
commitdiff
|
tree
2017-05-14
Mark Abr
a
ham
Upd
a
t
e
clang-4
commit
|
commitdiff
|
tree
2017-05-09
Mark Ab
r
a
ham
Fix
format
t
ing of M
K
L
cmake docs
commit
|
commitdiff
|
tree
2017-05-09
Mark A
b
raham
Merge branch release
-
2016
commit
|
commitdiff
|
tree
2017-05-09
M
a
rk Abraham
C
l
eaned u
p
memory usage i
n
gmx traj an
d
trjconv
commit
|
commitdiff
|
tree
2017-04-22
Mar
k
Abraham
C
l
ean up memory
usage wit
h
oenv and xv
g
w
r
iting
commit
|
commitdiff
|
tree
2017-04-17
Mark Abraham
Minor
change t
o
G
P
U
c
o
mpatibility reporting
h
andling
commit
|
commitdiff
|
tree
2017-04-17
Ma
r
k Abraham
Propose a post
-
subm
i
t matrix
commit
|
commitdiff
|
tree
2017-04-03
Mark Abra
h
am
Remove
d
o_pbc_first
commit
|
commitdiff
|
tree
2017-03-31
Mark
A
braham
Mer
g
e
branch release-2016
commit
|
commitdiff
|
tree
2017-03-29
M
ar
k
Abraham
Fix pa
r
ameter descri
p
t
i
on
for dihed
r
al
_
r
estraints
commit
|
commitdiff
|
tree
2017-03-22
Mark Abrah
a
m
Add section to user guide for mana
g
ing s
i
mula
t
ion
s
commit
|
commitdiff
|
tree
2017-03-19
Mark Abraham
Fix st
r
ing handling for gc
c
7
commit
|
commitdiff
|
tree
2017-03-14
Mark
A
braham
Merge branch release-2
0
16
commit
|
commitdiff
|
tree
2017-03-14
Mar
k
Abraham
Bumped version to p
r
epare for next pa
t
ch release
commit
|
commitdiff
|
tree
2017-03-13
Mark
Abraha
m
Version
2
016
.
3
commit
|
commitdiff
|
tree
2017-03-13
Mark Abraham
Modernize write
_
inpfile
commit
|
commitdiff
|
tree
2017-03-13
Mark Abraham
Modernize read_inpfile
commit
|
commitdiff
|
tree
2017-03-13
Mark
A
braham
Te
s
ts for gro
m
pp -f -po
commit
|
commitdiff
|
tree
2017-03-09
Mark Abraha
m
Re
f
actor
G
P
U
s
e
lection ha
n
dling
commit
|
commitdiff
|
tree
2017-03-07
Mar
k
Abraham
Fix minor issues in
gmx traj -av -af
commit
|
commitdiff
|
tree
2017-03-04
Mark Abraham
F
ixes for
x
l c
o
mpilers 13
.
1
.
5
on
P
ower8
commit
|
commitdiff
|
tree
2017-02-20
Ma
r
k Ab
r
aham
Add
tests for old
g
mx e
n
ergy funct
i
onalit
y
commit
|
commitdiff
|
tree
2017-02-17
M
ark Abraham
Use
g
m
x::Mutex an
d
gm
x
::lo
c
k_guard to fix some issues
commit
|
commitdiff
|
tree
2017-02-15
Mark A
b
raham
Merge bran
c
h
r
el
e
ase-5-1
i
nto
r
e
l
ease-2016
commit
|
commitdiff
|
tree
2017-02-14
Mark
Abraham
Fix hand
l
ing
o
f p
r
evious virials
commit
|
commitdiff
|
tree
2017-02-14
Mark Abraham
Redu
c
e compilati
o
n coupli
n
g
commit
|
commitdiff
|
tree
2017-02-10
Mar
k
A
braham
Corrected
output
o
f gmx
d
o_dssp -sc
commit
|
commitdiff
|
tree
2017-02-09
Mark Abra
h
a
m
C
omplete t
h
e removal of stat
e
ful RNG
commit
|
commitdiff
|
tree
2017-02-09
Mark Abraham
Improved state_change_n
a
toms and used it more
commit
|
commitdiff
|
tree
2017-02-09
Mark A
b
raham
Remo
v
e E
S
T_DISTR from state
.
h
commit
|
commitdiff
|
tree
2017-02-09
Mark
Abraham
Enh
a
nce warninp
commit
|
commitdiff
|
tree
2017-02-08
Mark Abraham
E
x
tend serialization to gmx
_
int6
4
_t
commit
|
commitdiff
|
tree
2017-02-08
Mark Ab
r
a
ham
Remove do
c
s for
unimplemented t
r
jconv -clustercente
r
commit
|
commitdiff
|
tree
2017-02-08
Ma
r
k Abra
h
am
Create applie
d
-for
c
es module gro
u
p
commit
|
commitdiff
|
tree
2017-02-08
Mark Abraham
Giv
e
MDModules res
p
onsibil
i
ty
f
or
option handling
commit
|
commitdiff
|
tree
2017-02-07
Ma
r
k Abraham
Merge branch r
e
l
e
ase-20
1
6
commit
|
commitdiff
|
tree
2017-02-07
Mark Abraham
Bu
m
ped
v
e
rsio
n
to prepare
f
or ne
x
t patch rel
e
ase
commit
|
commitdiff
|
tree
2017-02-07
Mark
A
braham
Intro
d
uced syst
e
m preparation sectio
n
to user guide
commit
|
commitdiff
|
tree
2017-02-07
Mark Abra
h
am
Version 2016
.
2
commit
|
commitdiff
|
tree
2017-02-05
Mark
Abraham
M
erge branch
release-5-1 into rele
a
se-20
1
6
commit
|
commitdiff
|
tree
2017-02-03
Mark
A
brah
a
m
Remove t
y
pedef struct in some md
t
ypes files
commit
|
commitdiff
|
tree
2017-02-02
Mark Ab
r
aham
Clarify use
of tau-p and pcouplt
y
pe
commit
|
commitdiff
|
tree
2017-01-31
M
a
rk Abraham
Mer
g
e
b
r
a
nc
h
r
e
l
ea
s
e-5-1 into
releas
e
-2016
commit
|
commitdiff
|
tree
2017-01-30
M
ark Abraham
Fix m
u
lt
i
-domain rerun
s
commit
|
commitdiff
|
tree
2017-01-30
M
a
rk Ab
r
aham
Do
n
't print inval
i
d perf
o
rmance
d
ata
commit
|
commitdiff
|
tree
2017-01-23
Mark Abraham
Stopped header files includi
n
g state
.
h
commit
|
commitdiff
|
tree
2017-01-22
Mark Abr
a
ham
Fixed gm
x
rmsf -q -oq
.
commit
|
commitdiff
|
tree
2017-01-21
Mark A
b
r
a
ham
Removed
init_
s
t
a
te
commit
|
commitdiff
|
tree
2017-01-20
Mark Abraham
Ini
t
ial
i
ze GMX_*_LIBRA
R
IES cmake variables earlier
commit
|
commitdiff
|
tree
2017-01-14
Mark
A
braham
Merg
e
b
r
a
nch r
e
lease-2016
commit
|
commitdiff
|
tree
2017-01-06
Ma
r
k Abrah
a
m
Document ISerial
i
zer clas
s
commit
|
commitdiff
|
tree
2017-01-04
Mark Abraha
m
Stop trying to use o
b
j
d
u
mp
-
-relo
c
o
n
Mac
commit
|
commitdiff
|
tree
2017-01-04
Mark
A
braham
Fix document
a
t
i
o
n of Option
s
Visitor
commit
|
commitdiff
|
tree
2017-01-03
Mark Abraham
Merge branc
h
r
e
lease-
5
-1 into r
e
lease-2
0
16
commit
|
commitdiff
|
tree
2016-12-20
Ma
r
k Ab
r
a
ham
Co
r
rected documentat
i
on ab
o
ut
e
igenval
u
e handling
commit
|
commitdiff
|
tree
2016-12-20
M
a
r
k Abrah
a
m
I
m
p
r
ove build sys
t
em for plug
i
n supp
o
rt
commit
|
commitdiff
|
tree
2016-12-20
Mark Abraham
S
a
n
itize some include h
e
aders
commit
|
commitdiff
|
tree
2016-12-20
M
a
r
k Ab
r
aham
Merge branch
r
e
lease-2
0
16
commit
|
commitdiff
|
tree
2016-12-15
Mark Abraha
m
Removed
s
u
p
port for multiple en
t
ries in mdp files
commit
|
commitdiff
|
tree
2016-12-15
M
a
rk Abr
a
ham
Handle warninp
c
o
r
r
ectly in xpm2ps and membed
commit
|
commitdiff
|
tree
2016-12-14
Mark A
b
ra
h
am
Fix misleading p
a
rallelization docs for gmx wham
commit
|
commitdiff
|
tree
2016-12-09
Mark Abrah
a
m
Fix logic of TRR reading
commit
|
commitdiff
|
tree
2016-12-09
Mark Abraham
Remove nxframe from t_trx
s
tatus
commit
|
commitdiff
|
tree
2016-12-08
Mark Abraham
C
o
nsolidate
f
i
les su
p
porting TNG file I/
O
commit
|
commitdiff
|
tree
2016-12-07
M
a
rk Ab
r
aha
m
Merge branch r
e
lea
s
e
-
2016
commit
|
commitdiff
|
tree
2016-12-07
Mar
k
Abraham
Fix memory handling
i
n
g
mx dump of TNG files
commit
|
commitdiff
|
tree
2016-12-05
M
a
rk Abraham
Remove un
d
u
e n
a
rr
o
wing of
i
nteger in TNG read
i
ng
commit
|
commitdiff
|
tree
2016-12-01
Mark
Abr
a
ham
A
d
d INSTALL-d
e
v to aid people
doing
unu
s
ual build
s
commit
|
commitdiff
|
tree
2016-12-01
Mark A
b
raham
F
i
x minor t
r
j
conv
b
u
g
commit
|
commitdiff
|
tree
2016-11-23
Mark Abraham
S
top including tng_io_fwd
.
h
commit
|
commitdiff
|
tree
2016-11-16
Ma
r
k Abraha
m
E
nha
n
ced Array
R
ef
commit
|
commitdiff
|
tree
2016-11-16
Mark Abraha
m
Created
p
addedvector
.
h
commit
|
commitdiff
|
tree
2016-11-16
M
a
r
k A
b
r
a
ham
Remov
e
u
n
implemented
g
m
x trjcat -vel
commit
|
commitdiff
|
tree
2016-10-31
Ma
r
k Ab
r
aham
Merge
branc
h
rele
a
se-2016
commit
|
commitdiff
|
tree
2016-10-31
Ma
r
k
Abraham
Merg
e
b
ran
c
h
r
e
lease-20
1
6
commit
|
commitdiff
|
tree
next