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Fix include dependency for getenv
2017-08-07
Ma
r
k Abraham
Fix include depen
d
ency for getenv
commit
|
commitdiff
|
tree
2017-08-07
Mark Abraham
Simplified handling of GP
U
d
ev
i
ce IDs
commit
|
commitdiff
|
tree
2017-08-06
Mark A
b
raham
S
i
m
plify resou
r
ce-division
e
ff
i
cien
c
y check
commit
|
commitdiff
|
tree
2017-08-06
Mark Abraha
m
Split printhardwa
r
e fro
m
detect
h
ardwar
e
commit
|
commitdiff
|
tree
2017-08-06
M
ark Abraham
D
e
coupl
e
task assignme
n
t from t
a
s
k
execution
commit
|
commitdiff
|
tree
2017-08-04
Mark
A
braham
Stop
u
sing
h
winfo_g for report
i
ng code
commit
|
commitdiff
|
tree
2017-08-03
Mark
A
b
raham
Removed
unused include s
t
atement
s
commit
|
commitdiff
|
tree
2017-08-01
Mark
A
braham
Introduced Mdrunn
e
r
high-
l
e
vel class
commit
|
commitdiff
|
tree
2017-07-27
Mark Abraham
Enhan
c
e cmake and releng handling
of
G
MX_USE_RDT
S
CP
commit
|
commitdiff
|
tree
2017-07-24
Mark Abraha
m
Separated responsibil
i
ty
for consistency checking
commit
|
commitdiff
|
tree
2017-07-24
Ma
r
k Abraha
m
Remove unnecessar
y
GPU
checkin
g
c
o
de
commit
|
commitdiff
|
tree
2017-07-20
Mark Abraham
Cl
e
aned u
p
bU
s
eGpu in runner
commit
|
commitdiff
|
tree
2017-07-20
Mark Abraha
m
Stop duplicate prin
t
ing of dete
c
ted GPUs
commit
|
commitdiff
|
tree
2017-07-20
Mark Ab
r
a
ham
F
i
x
use of GMX_SI
M
D
in own-fftw
b
u
ild
commit
|
commitdiff
|
tree
2017-07-19
Mark Abra
h
am
Made pos
t
-submit c
o
n
f
ig to test clang+openmp
.
commit
|
commitdiff
|
tree
2017-07-19
Mark Abraham
I
mprove CM
a
ke impl
e
mentation fo
r
GMX_SIMD
commit
|
commitdiff
|
tree
2017-07-18
Ma
r
k Abra
h
am
C
o
nv
e
rted some const po
i
n
ters into
co
n
s
t
references
.
.
.
commit
|
commitdiff
|
tree
2017-07-18
Mark Abr
a
ham
Eli
m
i
n
ated pi
c
k_nbnxn_resources
commit
|
commitdiff
|
tree
2017-07-14
Mark Ab
r
a
h
am
I
m
plemented grom
p
p
-po f
o
r options-styl
e
mdp han
d
li
n
g
commit
|
commitdiff
|
tree
2017-07-14
Mark Abraham
Clean up cmake build host detection
commit
|
commitdiff
|
tree
2017-07-13
Mar
k
Abraham
Clean
u
p
gmx_mdru
n
()
commit
|
commitdiff
|
tree
2017-07-13
M
ar
k
Abraha
m
Clea
n
ed up
m
drunner
_
start_thre
a
ds
commit
|
commitdiff
|
tree
2017-07-13
M
a
r
k Abraham
More updates to testing matrix
commit
|
commitdiff
|
tree
2017-07-07
Mark Ab
r
aha
m
Refactor er
r
or handlin
g
i
n
init_gpu
commit
|
commitdiff
|
tree
2017-07-06
M
a
rk Abraham
S
i
mplify
g
mx_gpu_op
t
_
t
commit
|
commitdiff
|
tree
2017-07-04
M
a
rk Abraham
Clean up p
i
ck
_
nbnxn_resourc
e
s
commit
|
commitdiff
|
tree
2017-07-01
Mark Abraham
Cleaned up
GPU e
m
ulation logic
commit
|
commitdiff
|
tree
2017-06-28
Mark
A
braham
Cleaned up high-lev
e
l b
o
olean
v
ariable naming
commit
|
commitdiff
|
tree
2017-06-28
Mark
Ab
r
aha
m
Mer
g
e branch rel
e
ase-2016
commit
|
commitdiff
|
tree
2017-06-27
Mar
k
A
braham
Minor i
m
provements to test c
o
nfigs
commit
|
commitdiff
|
tree
2017-06-22
M
ark Abraham
Consolidated logic f
o
r choosing num
b
e
r of thread-MPI
.
.
.
commit
|
commitdiff
|
tree
2017-06-22
Ma
r
k Abraham
Replace misnamed nbn
x
n_gpu_accele
r
atio
n
_sup
p
ort
e
d
commit
|
commitdiff
|
tree
2017-06-22
Ma
r
k A
b
r
a
ham
Consolidate and fix
log
i
c f
o
r mdrun -nb and
-
gpuid
commit
|
commitdiff
|
tree
2017-06-21
Mark
A
braham
R
e
form ngpu variable
commit
|
commitdiff
|
tree
2017-06-21
Mark A
b
raham
Rem
o
ve bU
s
erSetGpuIds f
i
eld
commit
|
commitdiff
|
tree
2017-06-14
Mark Abraha
m
Simplify repor
t
ing from
i
nit_gpu
commit
|
commitdiff
|
tree
2017-06-12
Mark Abraham
Move g
m
x_parse_gpu_id out
o
f che
c
ki
n
g f
u
nction
commit
|
commitdiff
|
tree
2017-05-31
Mark Abraham
New quote
commit
|
commitdiff
|
tree
2017-05-30
Ma
r
k Abraham
Fi
x
NVM
L
error me
s
s
ages
commit
|
commitdiff
|
tree
2017-05-27
Mark Abraham
Quote
s
from Got
t
i
ngen work
s
hop
commit
|
commitdiff
|
tree
2017-05-26
M
a
rk Abraha
m
Test invsixthroot
f
uncti
o
n
as inten
d
ed
commit
|
commitdiff
|
tree
2017-05-15
Mark Abraha
m
U
p
da
t
e
d
u
s
e of compiler
specif
i
ers in testing
commit
|
commitdiff
|
tree
2017-05-15
Mar
k
A
braha
m
U
p
date
d
use
o
f
g
c
c
-
5
specifier
s
commit
|
commitdiff
|
tree
2017-05-15
Mark Abraham
Update clang static ana
l
yze
r
slave to use
v
ersion 4
commit
|
commitdiff
|
tree
2017-05-14
Ma
r
k
Abra
h
am
Up
d
ate clang-4
commit
|
commitdiff
|
tree
2017-05-09
Mar
k
Abrah
a
m
F
i
x formattin
g
of MKL
cmake docs
commit
|
commitdiff
|
tree
2017-05-09
Mark Abraham
Merge branch release-2016
commit
|
commitdiff
|
tree
2017-05-09
Mark Ab
r
aham
Clea
n
ed up memor
y
usa
g
e in gmx traj
and trjconv
commit
|
commitdiff
|
tree
2017-04-22
Mark Abr
a
ham
Clean up memory usa
g
e with oenv a
n
d xvg writing
commit
|
commitdiff
|
tree
2017-04-17
Mark Ab
r
a
ham
Minor change to GPU comp
a
tibility
r
eporting handling
commit
|
commitdiff
|
tree
2017-04-17
Mark Abraham
Propose a p
o
s
t-
s
ubmit matr
i
x
commit
|
commitdiff
|
tree
2017-04-03
Mark Abraham
Remove do_pbc_
f
i
rst
commit
|
commitdiff
|
tree
2017-03-31
M
a
rk Abr
a
h
a
m
Merge branch relea
s
e-2016
commit
|
commitdiff
|
tree
2017-03-29
Mark Abraham
F
i
x parameter description for dihe
d
ral_restraint
s
commit
|
commitdiff
|
tree
2017-03-22
Mar
k
Abraham
Add section t
o
user
guide for managing simul
a
tions
commit
|
commitdiff
|
tree
2017-03-19
Mar
k
Abrah
a
m
Fix string hand
l
ing for gc
c
7
commit
|
commitdiff
|
tree
2017-03-14
Mark Abrah
a
m
Me
r
g
e
branch relea
s
e
-2016
commit
|
commitdiff
|
tree
2017-03-14
Ma
r
k Ab
r
aham
Bumped versio
n
to prepare f
o
r
next p
a
tch
r
e
lease
commit
|
commitdiff
|
tree
2017-03-13
Mark
Abraham
Version 2016
.
3
commit
|
commitdiff
|
tree
2017-03-13
M
a
rk Ab
r
aham
Modernize write
_
inpfile
commit
|
commitdiff
|
tree
2017-03-13
Ma
r
k Abraham
Modern
i
ze rea
d
_
inpfile
commit
|
commitdiff
|
tree
2017-03-13
Mark Abraha
m
T
e
s
ts fo
r
gro
m
pp -f -
p
o
commit
|
commitdiff
|
tree
2017-03-09
Mark Abraham
Ref
a
ctor
G
PU selection handling
commit
|
commitdiff
|
tree
2017-03-07
M
ark Abraha
m
Fix
m
inor issues in gmx traj -av -af
commit
|
commitdiff
|
tree
2017-03-04
Ma
r
k
A
braham
Fixes for xl compilers 13
.
1
.
5 on Power8
commit
|
commitdiff
|
tree
2017-02-20
Mark Abraham
Add test
s
for old gm
x
energy
f
unctionality
commit
|
commitdiff
|
tree
2017-02-17
Mark Abraham
Use gmx::Mutex and gmx::loc
k
_guard to fix some issues
commit
|
commitdiff
|
tree
2017-02-15
Mark Abra
h
am
M
erge b
r
anch release-
5
-1 into release-2016
commit
|
commitdiff
|
tree
2017-02-14
Ma
r
k Abraham
F
i
x handl
i
n
g
o
f previ
o
us virials
commit
|
commitdiff
|
tree
2017-02-14
Mark Abrah
a
m
Reduce compi
l
ation coupl
i
ng
commit
|
commitdiff
|
tree
2017-02-10
Mark Abraham
Corrected output o
f
gmx d
o
_dssp -sc
commit
|
commitdiff
|
tree
2017-02-09
Ma
r
k Abraham
Complet
e
the remo
v
a
l
of statef
u
l RNG
commit
|
commitdiff
|
tree
2017-02-09
Mark Abra
h
a
m
I
m
proved
st
a
te_
c
hange_natoms and used it more
commit
|
commitdiff
|
tree
2017-02-09
Ma
r
k
A
braham
Remov
e
EST_DISTR from sta
t
e
.
h
commit
|
commitdiff
|
tree
2017-02-09
Mark Abr
a
ham
Enhance warni
n
p
commit
|
commitdiff
|
tree
2017-02-08
Mark Abraham
Exte
n
d serialization to gmx_int64_
t
commit
|
commitdiff
|
tree
2017-02-08
Mark Ab
r
aha
m
Remo
v
e
d
o
c
s
fo
r
unimplemented t
r
jconv
-
c
l
u
stercenter
commit
|
commitdiff
|
tree
2017-02-08
Mark Abraham
Create applied-forces
module group
commit
|
commitdiff
|
tree
2017-02-08
M
a
r
k Abraha
m
Give MDModules responsibility for opt
i
on
handlin
g
commit
|
commitdiff
|
tree
2017-02-07
Mark Abraham
Merge b
r
an
c
h rel
e
ase-
2
016
commit
|
commitdiff
|
tree
2017-02-07
Mark
A
b
raham
Bum
p
e
d
v
ersion to prepare for next patc
h
release
commit
|
commitdiff
|
tree
2017-02-07
Mark
A
b
r
a
ham
Introduc
e
d
s
ystem
p
re
p
aration sect
i
on
to user guide
commit
|
commitdiff
|
tree
2017-02-07
Mark Abraham
Version 2016
.
2
commit
|
commitdiff
|
tree
2017-02-05
Mark Abraham
Merge branc
h
r
e
leas
e
-
5
-1 int
o
re
l
ease-2016
commit
|
commitdiff
|
tree
2017-02-03
M
ark Abraham
Remov
e
typedef
struct in
so
m
e
m
dtyp
e
s fil
e
s
commit
|
commitdiff
|
tree
2017-02-02
Mark
Abraham
Clarify
u
s
e
o
f
t
au-p and pcoupltyp
e
commit
|
commitdiff
|
tree
2017-01-31
Mark Abraham
M
e
r
g
e
b
ranch r
e
lease-
5
-1 in
t
o
r
e
lease-2016
commit
|
commitdiff
|
tree
2017-01-30
Mark Abrah
a
m
Fi
x
multi-doma
i
n
reruns
commit
|
commitdiff
|
tree
2017-01-30
Mark Abraham
Don't pr
i
nt invalid performance d
a
ta
commit
|
commitdiff
|
tree
2017-01-23
Mark Ab
r
aham
S
t
op
p
ed hea
d
er
f
iles including state
.
h
commit
|
commitdiff
|
tree
2017-01-22
M
a
r
k Abraham
Fixed gm
x
rmsf
-q -o
q
.
commit
|
commitdiff
|
tree
2017-01-21
Mark Abraham
Removed in
i
t_state
commit
|
commitdiff
|
tree
2017-01-20
Mar
k
Abra
h
am
Ini
t
ialize GMX_*_LIBRA
R
IES cmake v
a
ri
a
b
l
es earlier
commit
|
commitdiff
|
tree
2017-01-14
Mark Abr
a
ham
Merge br
a
nch release-2
0
1
6
commit
|
commitdiff
|
tree
2017-01-06
Mark Abraha
m
Document
I
Seri
a
lizer c
l
a
s
s
commit
|
commitdiff
|
tree
2017-01-04
Mark Abrah
a
m
Stop trying to use objdum
p
--relo
c
on Mac
commit
|
commitdiff
|
tree
2017-01-04
M
a
rk Abraham
F
ix documentat
i
on o
f
Opti
o
nsVisitor
commit
|
commitdiff
|
tree
2017-01-03
Mark
Abraham
M
erge branch release-5-1 into release-201
6
commit
|
commitdiff
|
tree
2016-12-20
Mark
Abraham
Co
r
rected
d
ocu
m
entatio
n
a
b
o
u
t eigenval
u
e hand
l
ing
commit
|
commitdiff
|
tree
2016-12-20
Mark Abraham
Improve
b
uild
s
ystem f
o
r plugin su
p
port
commit
|
commitdiff
|
tree
next