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Made post-submit config to test clang+openmp.
2017-07-19
Mark Abraham
Made post-submit config to
t
est clang
+
o
p
enmp
.
commit
|
commitdiff
|
tree
2017-07-19
Mark Abraham
I
m
prove
C
Ma
k
e implementation for GMX_SI
M
D
commit
|
commitdiff
|
tree
2017-07-18
Mark Abr
a
ham
Converted some const pointe
r
s i
n
to
c
o
n
s
t
refer
e
nces
.
.
.
commit
|
commitdiff
|
tree
2017-07-18
Mar
k
Abraham
Eli
m
ina
t
ed pick_nbnxn_
r
esources
commit
|
commitdiff
|
tree
2017-07-14
Mark Abraham
Implemented gr
o
mpp -p
o
f
or options-style mdp handling
commit
|
commitdiff
|
tree
2017-07-14
Mark
A
braham
Clean up cmake build
h
ost d
e
tection
commit
|
commitdiff
|
tree
2017-07-13
Mark Abraham
Clean up gm
x
_mdrun()
commit
|
commitdiff
|
tree
2017-07-13
Ma
r
k
Abraham
Cleaned up mdrunn
e
r_s
t
a
r
t_threads
commit
|
commitdiff
|
tree
2017-07-13
Mar
k
A
bra
h
a
m
More updates to te
s
t
i
n
g
matrix
commit
|
commitdiff
|
tree
2017-07-07
M
a
rk Ab
r
aham
Refactor er
r
o
r
handling in
i
n
i
t_gpu
commit
|
commitdiff
|
tree
2017-07-06
Mark Abr
a
h
am
Simpl
i
fy gm
x
_gpu_opt_t
commit
|
commitdiff
|
tree
2017-07-04
M
a
rk Abraham
Clean up pick
_
nbnxn_resource
s
commit
|
commitdiff
|
tree
2017-07-01
Mark Abraham
Cle
a
n
e
d u
p
GPU emu
l
a
t
ion lo
g
ic
commit
|
commitdiff
|
tree
2017-06-28
Mar
k
Abraha
m
Cleaned up high-l
e
vel b
o
ol
e
an varia
b
le naming
commit
|
commitdiff
|
tree
2017-06-28
M
ark Abraham
Merge branch releas
e
-2016
commit
|
commitdiff
|
tree
2017-06-27
Mark
A
braham
Minor improv
e
m
e
nts to tes
t
configs
commit
|
commitdiff
|
tree
2017-06-22
Mark Abr
a
ham
Consolidated logic for choosing numb
e
r
o
f thre
a
d-MPI
.
.
.
commit
|
commitdiff
|
tree
2017-06-22
Mark
A
braham
Replace misname
d
nbnxn_gpu_accel
e
ration_sup
p
o
r
t
ed
commit
|
commitdiff
|
tree
2017-06-22
Mark Abr
a
ham
Consolidat
e
and fix l
o
gic fo
r
mdrun -
n
b
and -gpuid
commit
|
commitdiff
|
tree
2017-06-21
M
a
rk Abraham
Ref
o
rm ngpu variabl
e
commit
|
commitdiff
|
tree
2017-06-21
Mar
k
Abr
a
ham
Remove
bUse
r
SetGpuIds field
commit
|
commitdiff
|
tree
2017-06-14
Mar
k
Abr
a
ham
Sim
p
lify reporting fro
m
init_gpu
commit
|
commitdiff
|
tree
2017-06-12
Mar
k
Abraham
Move gm
x
_parse_
g
pu_id o
u
t of checking f
u
nction
commit
|
commitdiff
|
tree
2017-05-31
Ma
r
k
Abrah
a
m
New
q
uote
commit
|
commitdiff
|
tree
2017-05-30
Mark Abraham
Fix NVML erro
r
m
es
s
ages
commit
|
commitdiff
|
tree
2017-05-27
Mark Abraham
Q
u
otes from Go
t
tingen
work
s
hop
commit
|
commitdiff
|
tree
2017-05-26
Mark
Abraham
T
e
st invs
i
xthroot function as in
t
ended
commit
|
commitdiff
|
tree
2017-05-15
Mar
k
Ab
r
ah
a
m
Updated
u
s
e
of
c
ompiler s
p
ecifiers in
test
i
n
g
commit
|
commitdiff
|
tree
2017-05-15
Mark Abra
h
am
U
p
da
t
e
d use o
f
g
c
c-5 spec
i
fiers
commit
|
commitdiff
|
tree
2017-05-15
Mark Abrah
a
m
U
p
date clang
static analyzer
s
lave to
u
se ve
r
sion 4
commit
|
commitdiff
|
tree
2017-05-14
Mar
k
Ab
r
aham
Update cla
n
g
-4
commit
|
commitdiff
|
tree
2017-05-09
M
a
rk Abraha
m
Fix
f
o
rm
a
tting of MKL cmake do
c
s
commit
|
commitdiff
|
tree
2017-05-09
M
ark Abraham
Merge branch re
l
ease-
2
016
commit
|
commitdiff
|
tree
2017-05-09
Mark Abrah
a
m
Clea
n
ed up memory usag
e
in gmx traj a
n
d trjconv
commit
|
commitdiff
|
tree
2017-04-22
Mark Abraham
Clean up memory
u
s
ag
e
with o
e
nv
a
nd x
v
g writing
commit
|
commitdiff
|
tree
2017-04-17
Mar
k
Abraham
M
i
n
or chan
g
e
to GPU compatibility reporti
n
g hand
l
ing
commit
|
commitdiff
|
tree
2017-04-17
Mark Abraham
Propose a
p
ost-submit matrix
commit
|
commitdiff
|
tree
2017-04-03
Mark
A
braham
Remove do_pbc_fir
s
t
commit
|
commitdiff
|
tree
2017-03-31
M
a
rk Abra
h
a
m
Merg
e
branch release-2016
commit
|
commitdiff
|
tree
2017-03-29
Mar
k
Abraham
Fix
p
arameter d
e
scripti
o
n
f
or
dihedral_restraints
commit
|
commitdiff
|
tree
2017-03-22
M
ark
Abrah
a
m
Add section to user guide for mana
g
ing
s
im
u
latio
n
s
commit
|
commitdiff
|
tree
2017-03-19
Mark Abra
h
am
Fix
s
tr
i
ng
handling for gcc
7
commit
|
commitdiff
|
tree
2017-03-14
Mark Abraham
Merge branch release-2016
commit
|
commitdiff
|
tree
2017-03-14
Mark Abr
a
ham
Bu
m
p
e
d version to prep
a
re for next p
a
tch re
l
ease
commit
|
commitdiff
|
tree
2017-03-13
Mark Abraham
Version 201
6
.
3
commit
|
commitdiff
|
tree
2017-03-13
Mark
Abraham
Modern
i
z
e
w
rite
_
inpf
i
le
commit
|
commitdiff
|
tree
2017-03-13
M
a
rk Abraham
Mod
e
rnize read_inpfile
commit
|
commitdiff
|
tree
2017-03-13
Mar
k
Abrah
a
m
Te
s
ts fo
r
grompp -f -po
commit
|
commitdiff
|
tree
2017-03-09
M
ark Abraham
Refactor GPU sele
c
tion hand
l
ing
commit
|
commitdiff
|
tree
2017-03-07
M
a
rk Abraham
F
i
x minor issues in
gmx
t
raj -
a
v
-
a
f
commit
|
commitdiff
|
tree
2017-03-04
Mark Abraham
Fixes for xl compiler
s
13
.
1
.
5 on Power8
commit
|
commitdiff
|
tree
2017-02-20
Mark Abraha
m
Add
tests for old gmx
energy f
u
nctionality
commit
|
commitdiff
|
tree
2017-02-17
Mark
A
braham
Use gmx:
:
Mutex and gmx::lock_
g
uard to f
i
x s
o
me issues
commit
|
commitdiff
|
tree
2017-02-15
Mark
A
braham
Merge bra
n
ch release
-
5
-
1 into re
l
ease-2
0
1
6
commit
|
commitdiff
|
tree
2017-02-14
M
ark Abra
h
a
m
Fix
h
a
ndli
n
g of p
r
ev
i
o
u
s
viria
l
s
commit
|
commitdiff
|
tree
2017-02-14
Mark Abraham
Redu
c
e comp
i
lation coupling
commit
|
commitdiff
|
tree
2017-02-10
Mark
A
br
a
ham
Correcte
d
output of gm
x
do_dss
p
-sc
commit
|
commitdiff
|
tree
2017-02-09
Mar
k
Abra
h
a
m
Complete the rem
o
v
a
l of st
a
t
e
f
u
l
RNG
commit
|
commitdiff
|
tree
2017-02-09
M
ark
Abraham
Im
p
roved st
a
te_change_natoms
a
nd used it more
commit
|
commitdiff
|
tree
2017-02-09
Mark Abraham
Rem
o
ve EST_DIST
R
from state
.
h
commit
|
commitdiff
|
tree
2017-02-09
M
ark
Abraham
Enhance warninp
commit
|
commitdiff
|
tree
2017-02-08
Mark Abr
a
h
a
m
Extend serialization
t
o gmx_int64_t
commit
|
commitdiff
|
tree
2017-02-08
M
ark
A
br
a
ham
Remove docs for un
i
mp
l
emented tr
j
c
o
nv
-
clustercenter
commit
|
commitdiff
|
tree
2017-02-08
Mark
A
braham
Create
a
pplied-
f
orces
m
o
dul
e
group
commit
|
commitdiff
|
tree
2017-02-08
Mark Abraham
Give MDMo
d
ules responsibility for o
p
tion handlin
g
commit
|
commitdiff
|
tree
2017-02-07
M
a
rk
A
b
raham
Merge branch release-2
0
16
commit
|
commitdiff
|
tree
2017-02-07
Mark Abraham
Bumped versi
o
n
t
o
p
r
epare for next patch r
e
lease
commit
|
commitdiff
|
tree
2017-02-07
M
ark Abr
a
h
a
m
Introduced system
preparation secti
o
n t
o
user g
u
i
d
e
commit
|
commitdiff
|
tree
2017-02-07
Mark
Abra
h
am
Vers
i
on 2016
.
2
commit
|
commitdiff
|
tree
2017-02-05
M
a
rk
Abra
h
am
Merge
bra
n
ch release-5-1 into release-2016
commit
|
commitdiff
|
tree
2017-02-03
Ma
r
k Abraham
Remove typ
e
def st
r
uct
in some mdtype
s
files
commit
|
commitdiff
|
tree
2017-02-02
Mark
A
brah
a
m
Clarify u
s
e o
f
tau-p
a
nd pcoup
l
t
y
pe
commit
|
commitdiff
|
tree
2017-01-31
M
ark A
b
r
aha
m
Merge branc
h
release-5-
1
i
nt
o
re
l
ease-2
0
16
commit
|
commitdiff
|
tree
2017-01-30
Mark Abraham
F
ix multi-dom
a
in r
e
runs
commit
|
commitdiff
|
tree
2017-01-30
M
a
r
k
Abr
a
ham
Don't
p
ri
n
t invali
d
performance dat
a
commit
|
commitdiff
|
tree
2017-01-23
Mark Abraham
Stopped header
f
il
e
s includi
n
g
s
tate
.
h
commit
|
commitdiff
|
tree
2017-01-22
Mark
Abraham
Fixed gmx rms
f
-q -oq
.
commit
|
commitdiff
|
tree
2017-01-21
Mark A
b
rah
a
m
R
e
move
d
i
n
i
t
_state
commit
|
commitdiff
|
tree
2017-01-20
Mark Abra
h
a
m
I
n
i
tialize GMX_
*
_
L
IBRAR
I
ES
cm
a
ke variables e
a
rlier
commit
|
commitdiff
|
tree
2017-01-14
Mark A
b
raham
Mer
g
e br
a
n
ch release-2016
commit
|
commitdiff
|
tree
2017-01-06
Mar
k
Ab
r
aham
Documen
t
ISerializer clas
s
commit
|
commitdiff
|
tree
2017-01-04
Mark Abrah
a
m
Stop
trying to use ob
j
d
u
mp --r
e
lo
c
on Mac
commit
|
commitdiff
|
tree
2017-01-04
Mark Ab
r
aham
Fix d
o
cumen
t
ation
o
f
O
p
tionsVisit
o
r
commit
|
commitdiff
|
tree
2017-01-03
Mark Abraham
Merge bran
c
h release-5-1 into release-2016
commit
|
commitdiff
|
tree
2016-12-20
Mark
Abraham
Cor
r
ec
t
e
d documentation about e
i
genvalue h
a
ndling
commit
|
commitdiff
|
tree
2016-12-20
Mark Abraham
I
m
prove build
s
ystem for plugin
su
p
port
commit
|
commitdiff
|
tree
2016-12-20
Mark Abraham
Sanitize so
m
e inc
l
ud
e
headers
commit
|
commitdiff
|
tree
2016-12-20
Mark Abraham
Merge branch release-2
0
16
commit
|
commitdiff
|
tree
2016-12-15
M
ark Abra
h
a
m
R
emoved
s
u
p
p
o
rt fo
r
multiple entr
i
es in mdp f
i
les
commit
|
commitdiff
|
tree
2016-12-15
Mark Abraham
Ha
n
dle
warni
n
p correctly in x
p
m2ps and membed
commit
|
commitdiff
|
tree
2016-12-14
Mar
k
A
b
raham
Fix misle
a
ding p
a
rall
e
lization docs f
o
r
gmx wham
commit
|
commitdiff
|
tree
2016-12-09
Mark Ab
r
aha
m
Fix log
i
c of TRR reading
commit
|
commitdiff
|
tree
2016-12-09
Mark Abraham
R
e
move nx
f
rame from t_trxstatus
commit
|
commitdiff
|
tree
2016-12-08
Ma
r
k Abraham
Consol
i
dat
e
files su
p
porting TNG file I
/
O
commit
|
commitdiff
|
tree
2016-12-07
Mark Abraham
Merge br
a
nch
relea
s
e-2016
commit
|
commitdiff
|
tree
2016-12-07
Ma
r
k
A
braham
Fix memory
h
a
n
dl
i
ng
i
n gmx dump of T
N
G files
commit
|
commitdiff
|
tree
2016-12-05
Mark Abraham
Rem
o
ve u
n
d
u
e nar
r
owing of integer
in TNG readi
n
g
commit
|
commitdiff
|
tree
2016-12-01
Mark Abr
a
ham
Add INST
A
LL-dev t
o
aid people
doing unusual builds
commit
|
commitdiff
|
tree
2016-12-01
Mark Abr
a
ham
Fix minor trjconv bug
commit
|
commitdiff
|
tree
2016-11-23
Mark Abraham
Stop i
n
cludi
n
g
tng_io_
f
w
d
.
h
commit
|
commitdiff
|
tree
next