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Fix use of GMX_SIMD in own-fftw build
2017-07-20
Mark Abraham
F
i
x
use
o
f GMX
_
SIMD in own-f
f
tw build
commit
|
commitdiff
|
tree
2017-07-19
M
a
r
k
Abraham
Made
p
ost-submit co
n
fi
g
to
t
est clang+openmp
.
commit
|
commitdiff
|
tree
2017-07-19
Mark A
b
raham
Improve
C
Mak
e
implementati
o
n fo
r
GMX_SI
M
D
commit
|
commitdiff
|
tree
2017-07-18
Mar
k
Abraham
Converte
d
some co
n
st pointers into const references
.
.
.
commit
|
commitdiff
|
tree
2017-07-18
Mark
Abraham
Elim
i
nated pick_n
b
n
x
n_r
e
source
s
commit
|
commitdiff
|
tree
2017-07-14
Mark Abraham
I
m
pleme
n
ted
g
rompp -
p
o for options-style mdp han
d
ling
commit
|
commitdiff
|
tree
2017-07-14
Ma
r
k Abraham
Clean up cmake bui
l
d host
d
etect
i
on
commit
|
commitdiff
|
tree
2017-07-13
Mark Abrah
a
m
Clean
u
p
gmx_mdrun
(
)
commit
|
commitdiff
|
tree
2017-07-13
Mar
k
A
b
r
aham
C
leaned
up
m
drunner_start_threads
commit
|
commitdiff
|
tree
2017-07-13
Mark Abraham
More upda
t
e
s
to t
e
s
ting m
a
trix
commit
|
commitdiff
|
tree
2017-07-07
Mark
Abr
a
ham
Refac
t
or error handling in init_gpu
commit
|
commitdiff
|
tree
2017-07-06
Mark Ab
r
aham
Simplify gmx_gpu_opt_t
commit
|
commitdiff
|
tree
2017-07-04
Ma
r
k
A
br
a
ham
Clean
up
p
ick_nbnxn_r
e
sources
commit
|
commitdiff
|
tree
2017-07-01
Mark Abraha
m
Cleane
d
u
p
GPU
emu
l
a
tion log
i
c
commit
|
commitdiff
|
tree
2017-06-28
Mark Abraham
Cleaned up high-level boolean vari
a
ble na
m
ing
commit
|
commitdiff
|
tree
2017-06-28
Ma
r
k Abr
a
ham
M
erge b
r
anch rel
e
a
s
e-2016
commit
|
commitdiff
|
tree
2017-06-27
M
a
rk
Abraham
M
i
nor
i
mprovements to test config
s
commit
|
commitdiff
|
tree
2017-06-22
Mark Abraham
Consolidated logic for choosing num
b
er of
thread-
M
PI
.
.
.
commit
|
commitdiff
|
tree
2017-06-22
M
ark Abraham
Rep
l
ace misnamed nbnxn_gp
u
_accelerat
i
on_suppor
t
ed
commit
|
commitdiff
|
tree
2017-06-22
Mark Abraham
Con
s
olidate and
fix logi
c
f
or mdrun -nb and -gpuid
commit
|
commitdiff
|
tree
2017-06-21
Mark Abraham
R
e
for
m
ngpu variable
commit
|
commitdiff
|
tree
2017-06-21
Ma
r
k Abraham
R
emo
v
e
bUse
r
SetGpuIds fi
e
ld
commit
|
commitdiff
|
tree
2017-06-14
Mark Abraham
Simplify reporting from init_gpu
commit
|
commitdiff
|
tree
2017-06-12
Mark Abr
a
ham
Move gmx_
p
arse_gpu_id ou
t
o
f che
c
k
i
n
g
func
t
ion
commit
|
commitdiff
|
tree
2017-05-31
M
a
r
k
Abr
a
ham
N
e
w quote
commit
|
commitdiff
|
tree
2017-05-30
Mark
Abraha
m
Fix NVML er
r
or messages
commit
|
commitdiff
|
tree
2017-05-27
M
ar
k
A
b
raham
Quo
t
es from Gotting
e
n worksh
o
p
commit
|
commitdiff
|
tree
2017-05-26
Mark Abraha
m
T
est in
v
sixthro
o
t funct
i
on as inte
n
ded
commit
|
commitdiff
|
tree
2017-05-15
Mark Abraham
Updated use of compiler sp
e
cifiers in
t
est
i
ng
commit
|
commitdiff
|
tree
2017-05-15
M
ark Abraha
m
Updated use of gcc-5
s
pecifiers
commit
|
commitdiff
|
tree
2017-05-15
Mark Abraham
Update c
l
ang sta
t
ic analyzer sla
v
e to use
v
ersion 4
commit
|
commitdiff
|
tree
2017-05-14
M
a
r
k
Abraham
Updat
e
c
l
a
n
g-4
commit
|
commitdiff
|
tree
2017-05-09
Mark Abraham
Fix form
a
tting of MKL cmake docs
commit
|
commitdiff
|
tree
2017-05-09
Mark Abraham
Merge br
a
nch
r
elease-2016
commit
|
commitdiff
|
tree
2017-05-09
Mark
A
braha
m
C
leaned up memory
usage in
g
mx
t
r
a
j
and
t
rjconv
commit
|
commitdiff
|
tree
2017-04-22
Mark Abraham
Clean u
p
memory usage wi
t
h oenv an
d
xvg w
r
iting
commit
|
commitdiff
|
tree
2017-04-17
Mark Abraham
Mi
n
or change to GPU
c
ompat
i
bility rep
o
rting handling
commit
|
commitdiff
|
tree
2017-04-17
Mark Ab
r
a
h
a
m
P
r
opose a
po
s
t
-
submi
t
m
atr
i
x
commit
|
commitdiff
|
tree
2017-04-03
Mark Abraham
Remove do
_
p
b
c_first
commit
|
commitdiff
|
tree
2017-03-31
Mark A
b
raham
Merge branch
r
e
l
ease-201
6
commit
|
commitdiff
|
tree
2017-03-29
Mark Abraham
Fix paramete
r
des
c
ription for dih
e
d
r
al_re
s
traints
commit
|
commitdiff
|
tree
2017-03-22
Mark Abr
a
h
a
m
Add section to user gui
d
e for
m
anaging simulati
o
n
s
commit
|
commitdiff
|
tree
2017-03-19
M
a
rk
A
braham
Fix s
t
r
i
n
g handli
n
g for gcc 7
commit
|
commitdiff
|
tree
2017-03-14
M
ark Abraham
Merge branch
release-2016
commit
|
commitdiff
|
tree
2017-03-14
Ma
r
k Abrah
a
m
Bumped vers
i
on
to
prepa
r
e for
n
e
xt patch release
commit
|
commitdiff
|
tree
2017-03-13
Mark Abra
h
am
V
e
rsion 2016
.
3
commit
|
commitdiff
|
tree
2017-03-13
Mark Abrah
a
m
Modernize write_inpfile
commit
|
commitdiff
|
tree
2017-03-13
Mark
A
bra
h
a
m
Modernize read_i
n
p
f
ile
commit
|
commitdiff
|
tree
2017-03-13
Mark Abr
a
ham
T
e
sts fo
r
g
r
o
mpp -f -po
commit
|
commitdiff
|
tree
2017-03-09
Mark A
b
raham
Refactor
G
P
U sele
c
tion handling
commit
|
commitdiff
|
tree
2017-03-07
Mar
k
Abraham
Fix
minor issues in g
m
x traj -av -af
commit
|
commitdiff
|
tree
2017-03-04
Mark Abraham
F
ixes for xl
c
ompilers 13
.
1
.
5 on
P
ower8
commit
|
commitdiff
|
tree
2017-02-20
Mark Abr
a
ham
Add te
s
ts
f
or old gmx
energy fun
c
tion
a
lity
commit
|
commitdiff
|
tree
2017-02-17
M
ark Abraham
Use g
m
x::
M
utex and gmx::lock_guard to fix some
i
ssues
commit
|
commitdiff
|
tree
2017-02-15
Mark Abrah
a
m
Merge b
r
anch
release-5-1 into release-2016
commit
|
commitdiff
|
tree
2017-02-14
Mark Ab
r
aham
Fi
x
handling of previ
o
us
v
i
rials
commit
|
commitdiff
|
tree
2017-02-14
Mark Abraham
Re
d
uce compilation coupling
commit
|
commitdiff
|
tree
2017-02-10
M
ark Abraham
C
o
rrected output
o
f gmx
d
o
_dssp -sc
commit
|
commitdiff
|
tree
2017-02-09
Ma
r
k
A
braha
m
Complete the removal of stateful
R
NG
commit
|
commitdiff
|
tree
2017-02-09
Ma
r
k Abraham
Im
p
roved state_ch
a
nge
_
natoms and use
d
i
t
more
commit
|
commitdiff
|
tree
2017-02-09
Mark
A
b
raham
Remove EST_DIST
R
from state
.
h
commit
|
commitdiff
|
tree
2017-02-09
M
a
rk Abraham
Enhance wa
r
ninp
commit
|
commitdiff
|
tree
2017-02-08
Mark Abrah
a
m
Extend serializatio
n
to gmx_int6
4
_
t
commit
|
commitdiff
|
tree
2017-02-08
Mark Abraham
Remov
e
docs for
u
nimplemented trj
c
onv -cl
u
stercent
e
r
commit
|
commitdiff
|
tree
2017-02-08
Mark Abra
h
a
m
Creat
e
a
ppli
e
d-fo
r
ces module
group
commit
|
commitdiff
|
tree
2017-02-08
Mark Abr
a
ham
Give MDModules responsibility for option handli
n
g
commit
|
commitdiff
|
tree
2017-02-07
Mark Abraham
Merge
branch
r
elease-2016
commit
|
commitdiff
|
tree
2017-02-07
Mar
k
Abraham
Bumped version to
p
r
e
pare fo
r
next patch release
commit
|
commitdiff
|
tree
2017-02-07
Ma
r
k A
b
r
aham
I
ntroduced sys
t
em
preparation
s
ection t
o
u
s
er gu
i
de
commit
|
commitdiff
|
tree
2017-02-07
Ma
r
k Abra
h
am
Version 201
6
.
2
commit
|
commitdiff
|
tree
2017-02-05
Mark Abraham
Merge b
r
a
n
ch
r
elease-
5
-1 into re
l
ea
s
e
-
201
6
commit
|
commitdiff
|
tree
2017-02-03
M
a
r
k Ab
r
aham
Remove typedef struct in some mdtypes files
commit
|
commitdiff
|
tree
2017-02-02
Mark Ab
r
aham
Clarify
u
se of tau-p and pcoupltyp
e
commit
|
commitdiff
|
tree
2017-01-31
M
ark
A
braham
Merge branch release-5-1 int
o
release-2016
commit
|
commitdiff
|
tree
2017-01-30
Mark Abr
a
ham
F
ix
multi-domain reruns
commit
|
commitdiff
|
tree
2017-01-30
Mark
A
b
ra
h
am
Don't print invalid perfor
m
ance
da
t
a
commit
|
commitdiff
|
tree
2017-01-23
Mark Abraham
St
o
p
p
e
d header fi
l
es includi
n
g
state
.
h
commit
|
commitdiff
|
tree
2017-01-22
Mark
Abraham
Fixed gmx
r
msf
-q -oq
.
commit
|
commitdiff
|
tree
2017-01-21
Mark
A
b
raham
Removed init_state
commit
|
commitdiff
|
tree
2017-01-20
Mark Abr
a
ham
In
i
ti
a
li
z
e GMX_*_LIBRARIES
cmake vari
a
bles earlier
commit
|
commitdiff
|
tree
2017-01-14
M
ark Abr
a
ham
Merge branch rel
e
a
s
e
-
2
0
16
commit
|
commitdiff
|
tree
2017-01-06
Mark Abraham
D
ocument IS
e
ri
a
l
i
zer cl
a
ss
commit
|
commitdiff
|
tree
2017-01-04
M
ark
A
b
r
aha
m
Stop
trying
t
o
use
o
bjdump --
r
eloc on Mac
commit
|
commitdiff
|
tree
2017-01-04
Mark Abra
h
am
Fix documentation of
O
p
t
i
o
ns
V
isitor
commit
|
commitdiff
|
tree
2017-01-03
Ma
r
k Abraham
Merge
branch
r
e
l
e
a
se
-
5-1 i
n
to
r
eleas
e
-201
6
commit
|
commitdiff
|
tree
2016-12-20
Mark
Abraham
Corr
e
c
te
d
documentation about e
i
genvalue h
a
ndling
commit
|
commitdiff
|
tree
2016-12-20
M
ark Abraha
m
I
mpro
v
e build system for plugin support
commit
|
commitdiff
|
tree
2016-12-20
Mark Ab
r
aham
S
a
nitize some include heade
r
s
commit
|
commitdiff
|
tree
2016-12-20
Mark Ab
r
aham
Me
r
ge br
a
nch
r
elea
s
e
-
2016
commit
|
commitdiff
|
tree
2016-12-15
Mark Abraham
Removed
s
uppor
t
for mult
i
ple
e
nt
r
ies
i
n
mdp
f
iles
commit
|
commitdiff
|
tree
2016-12-15
Mark A
b
ra
h
am
Handle w
a
rninp correctly in xpm2ps and memb
e
d
commit
|
commitdiff
|
tree
2016-12-14
Ma
r
k Ab
r
a
h
am
Fi
x
m
i
s
leading p
a
rallelization docs
for gmx wham
commit
|
commitdiff
|
tree
2016-12-09
Ma
r
k
A
braham
Fix logic
of TRR read
i
ng
commit
|
commitdiff
|
tree
2016-12-09
Mark Abraha
m
R
emov
e
n
xframe fr
o
m t_trxst
a
tus
commit
|
commitdiff
|
tree
2016-12-08
Mark Abraham
Consolidate files sup
p
orting TNG file
I
/
O
commit
|
commitdiff
|
tree
2016-12-07
Mark Abr
a
h
am
Merge branch release-2016
commit
|
commitdiff
|
tree
2016-12-07
Mark A
b
rah
a
m
F
ix memory handli
n
g in g
m
x dump
o
f
TN
G
f
i
les
commit
|
commitdiff
|
tree
2016-12-05
Mark Ab
r
aham
R
emove undue narrowing of integer in
T
NG rea
d
ing
commit
|
commitdiff
|
tree
2016-12-01
Mark
A
bra
h
am
Add INSTAL
L
-de
v
to
aid people do
i
ng u
n
us
u
al build
s
commit
|
commitdiff
|
tree
2016-12-01
Mark Abraham
Fix min
o
r trjconv bu
g
commit
|
commitdiff
|
tree
next