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Stop using hwinfo_g for reporting code
2017-08-04
M
ark Ab
r
aham
Stop u
s
ing
hwinfo_g for r
e
p
orting code
commit
|
commitdiff
|
tree
2017-08-03
M
ark Abraham
Rem
o
v
e
d unused
i
nclude
s
tateme
n
ts
commit
|
commitdiff
|
tree
2017-08-01
Mark Abraham
Introduced Mdrunner high-level class
commit
|
commitdiff
|
tree
2017-07-27
Mark A
b
r
aham
Enhance cmake and
r
eleng
h
andling of GMX_USE_
R
DTSCP
commit
|
commitdiff
|
tree
2017-07-24
M
ark
Abraham
Sep
a
rated respons
i
bility fo
r
con
s
istency checking
commit
|
commitdiff
|
tree
2017-07-24
Mark Abraham
Remov
e
u
n
n
e
cessary
G
PU che
c
k
ing
c
ode
commit
|
commitdiff
|
tree
2017-07-20
Mark Abraham
Cleaned up bUseGpu
i
n runner
commit
|
commitdiff
|
tree
2017-07-20
Mark
Ab
r
a
h
am
Stop dupl
i
cate prin
t
ing of detected GPUs
commit
|
commitdiff
|
tree
2017-07-20
Mark Abraham
F
i
x us
e
of
GMX_SIMD in
o
w
n-fftw bui
l
d
commit
|
commitdiff
|
tree
2017-07-19
M
a
r
k Abraham
Made
p
o
st-
s
ubmit
c
onfig to
test
c
l
a
ng+o
p
enmp
.
commit
|
commitdiff
|
tree
2017-07-19
Mark Abraham
Improve CMake imple
m
en
t
a
tion
for
G
MX_SIMD
commit
|
commitdiff
|
tree
2017-07-18
Ma
r
k Abraham
Converted
s
o
me c
o
ns
t
pointer
s
into const re
f
er
e
nces
.
.
.
commit
|
commitdiff
|
tree
2017-07-18
M
ark Abraham
Eli
m
inat
e
d
p
ick
_
n
b
nxn_resourc
e
s
commit
|
commitdiff
|
tree
2017-07-14
Mark
A
braham
Imple
m
e
nted grompp -
p
o
fo
r
optio
n
s
-
style mdp hand
l
ing
commit
|
commitdiff
|
tree
2017-07-14
Mark
Abraham
C
l
ean up
cmake
build host detec
t
io
n
commit
|
commitdiff
|
tree
2017-07-13
Mark Abr
a
ham
C
lean up g
m
x_mdrun(
)
commit
|
commitdiff
|
tree
2017-07-13
M
a
rk Abraham
Clea
n
ed
u
p mdrunner_start
_
threads
commit
|
commitdiff
|
tree
2017-07-13
Mar
k
Abra
h
am
More updates to testin
g
mat
r
ix
commit
|
commitdiff
|
tree
2017-07-07
Mark
Abraham
Refactor
erro
r
handling in i
n
it_gpu
commit
|
commitdiff
|
tree
2017-07-06
M
a
rk Abraham
Simplify gmx_gp
u
_
opt_t
commit
|
commitdiff
|
tree
2017-07-04
Mark Abraham
C
l
e
an u
p
pic
k
_nbnxn_resources
commit
|
commitdiff
|
tree
2017-07-01
Mark Abraham
C
l
eaned
u
p
GP
U
emulation lo
g
i
c
commit
|
commitdiff
|
tree
2017-06-28
Mark
Abrah
a
m
Cleaned u
p
high-level boolean vari
a
ble n
a
ming
commit
|
commitdiff
|
tree
2017-06-28
Mark
Ab
r
aham
Merge branc
h
rele
a
s
e
-
2
016
commit
|
commitdiff
|
tree
2017-06-27
Mark Abraham
M
inor i
m
provements to test
c
onf
i
g
s
commit
|
commitdiff
|
tree
2017-06-22
Mark Abraham
Consolidat
e
d
logic for c
h
o
osing number of thr
e
a
d
-MPI
.
.
.
commit
|
commitdiff
|
tree
2017-06-22
Mark Abraham
Repla
c
e
misnamed nb
n
xn_
g
pu_acc
e
lera
t
i
o
n_support
e
d
commit
|
commitdiff
|
tree
2017-06-22
Mark A
b
raham
C
onsolidate
a
nd fix lo
g
i
c for mdrun -nb and -
g
puid
commit
|
commitdiff
|
tree
2017-06-21
Mark
A
b
raham
Re
f
o
r
m n
g
p
u
variable
commit
|
commitdiff
|
tree
2017-06-21
Mark
A
b
r
aham
Remove bU
s
erSet
G
p
u
Ids f
i
el
d
commit
|
commitdiff
|
tree
2017-06-14
M
ark
A
b
r
a
h
a
m
Simpl
i
fy reporting from ini
t
_gp
u
commit
|
commitdiff
|
tree
2017-06-12
Mark Abraham
Move gmx
_
parse_
g
pu_id
o
ut
o
f checkin
g
functi
o
n
commit
|
commitdiff
|
tree
2017-05-31
Mark A
b
r
aha
m
New quote
commit
|
commitdiff
|
tree
2017-05-30
Mark Abraham
Fix
NVML error messages
commit
|
commitdiff
|
tree
2017-05-27
Mark A
b
raham
Qu
o
tes from Gottinge
n
w
o
rkshop
commit
|
commitdiff
|
tree
2017-05-26
Mark Abraham
Test invsixt
h
root f
u
nction as intended
commit
|
commitdiff
|
tree
2017-05-15
Mark Abraham
Updated use of
c
o
mpiler spec
i
fiers in tes
t
ing
commit
|
commitdiff
|
tree
2017-05-15
Mark A
b
ra
h
am
Updated use of gcc-5
s
pecifiers
commit
|
commitdiff
|
tree
2017-05-15
Mark Abraha
m
U
p
date clan
g
static a
n
aly
z
er slav
e
to use version 4
commit
|
commitdiff
|
tree
2017-05-14
Mark Abraham
Update clang-4
commit
|
commitdiff
|
tree
2017-05-09
Mark Abraham
Fix for
m
at
t
ing of MKL
c
make
d
ocs
commit
|
commitdiff
|
tree
2017-05-09
M
a
rk
Abraham
Merge branch relea
s
e-2016
commit
|
commitdiff
|
tree
2017-05-09
M
ark
A
b
raham
Clea
n
ed up memory us
a
ge in gmx t
r
aj and trjconv
commit
|
commitdiff
|
tree
2017-04-22
Mark A
b
raham
Clean up
memory us
a
g
e
with oe
n
v a
n
d xvg writing
commit
|
commitdiff
|
tree
2017-04-17
Mark Abraham
Minor change to GPU co
m
patibility reporting h
a
ndling
commit
|
commitdiff
|
tree
2017-04-17
Mark
Abraham
P
ropose a post-submit matrix
commit
|
commitdiff
|
tree
2017-04-03
Mark Ab
r
ah
a
m
Remove do_p
b
c_first
commit
|
commitdiff
|
tree
2017-03-31
Mark Abraha
m
M
e
r
ge branch r
e
lease-2016
commit
|
commitdiff
|
tree
2017-03-29
Mark Abraham
F
i
x parameter descr
i
ption for dihedral_restraints
commit
|
commitdiff
|
tree
2017-03-22
M
a
rk
A
braham
Add section to
user guide f
o
r managing simulati
o
ns
commit
|
commitdiff
|
tree
2017-03-19
Mar
k
A
b
raham
Fix string handling
f
or gcc 7
commit
|
commitdiff
|
tree
2017-03-14
M
a
rk Ab
r
aham
Me
r
g
e branch releas
e
-2016
commit
|
commitdiff
|
tree
2017-03-14
M
a
rk Abra
h
am
Bum
p
ed version
t
o
prepa
r
e for ne
x
t
patch r
e
l
e
ase
commit
|
commitdiff
|
tree
2017-03-13
Mark A
b
r
aham
Version 2016
.
3
commit
|
commitdiff
|
tree
2017-03-13
Mark Abraham
Moder
n
ize write_i
n
p
f
i
le
commit
|
commitdiff
|
tree
2017-03-13
M
a
rk Abraham
Modernize r
e
ad
_
inpfile
commit
|
commitdiff
|
tree
2017-03-13
Mark Abraham
Te
s
t
s for
g
rom
p
p -f -po
commit
|
commitdiff
|
tree
2017-03-09
Mark Ab
r
aham
Refactor GPU
se
l
e
c
t
ion handling
commit
|
commitdiff
|
tree
2017-03-07
Mark Abraham
F
i
x
minor issues in gmx traj -av
-af
commit
|
commitdiff
|
tree
2017-03-04
Mar
k
Abraha
m
Fixes for xl com
p
il
e
rs 13
.
1
.
5
on Power8
commit
|
commitdiff
|
tree
2017-02-20
Mark Abraham
A
d
d tests for old gmx en
e
rgy
f
u
nctionality
commit
|
commitdiff
|
tree
2017-02-17
M
ark Abraham
U
s
e gmx::Mutex
a
nd
gmx::lo
c
k_guard
to fix
s
ome issues
commit
|
commitdiff
|
tree
2017-02-15
Mark Ab
r
a
h
a
m
Merge b
r
anch re
l
ease-5
-
1 i
n
to release
-
2
0
16
commit
|
commitdiff
|
tree
2017-02-14
Ma
r
k Ab
r
aham
Fi
x
handling of
p
r
e
vious vir
i
als
commit
|
commitdiff
|
tree
2017-02-14
M
ark Abr
a
ham
R
e
duce compilation cou
p
ling
commit
|
commitdiff
|
tree
2017-02-10
Mar
k
Abraham
Cor
r
ecte
d
output of gmx do
_
ds
s
p
-sc
commit
|
commitdiff
|
tree
2017-02-09
Mark A
b
raham
Co
m
plete
t
h
e remo
v
a
l of stat
e
ful
R
NG
commit
|
commitdiff
|
tree
2017-02-09
Mark Abraham
Improved state
_
change
_
natoms and used it more
commit
|
commitdiff
|
tree
2017-02-09
Mark Abraham
Remo
v
e EST_DISTR fr
o
m state
.
h
commit
|
commitdiff
|
tree
2017-02-09
M
ark Abraha
m
En
h
ance warninp
commit
|
commitdiff
|
tree
2017-02-08
M
ark Abrah
a
m
Extend serialization
t
o
gmx_
i
n
t
64_t
commit
|
commitdiff
|
tree
2017-02-08
Mark Ab
r
aham
R
e
move docs for unimplemented trjconv -cluste
r
center
commit
|
commitdiff
|
tree
2017-02-08
Mark Abraha
m
Create a
p
plied-fo
r
ces module
g
rou
p
commit
|
commitdiff
|
tree
2017-02-08
Mark Abraham
Give MDM
o
du
l
es res
p
onsibil
i
ty f
o
r option ha
n
d
l
i
ng
commit
|
commitdiff
|
tree
2017-02-07
Mar
k
A
braham
M
e
rge
b
ranch re
l
ease-2016
commit
|
commitdiff
|
tree
2017-02-07
Ma
r
k
A
bra
h
a
m
Bumped versi
o
n to prepare for next
patch release
commit
|
commitdiff
|
tree
2017-02-07
Mark Abr
a
ham
Introduc
e
d
sys
t
e
m
p
reparation section
t
o user guide
commit
|
commitdiff
|
tree
2017-02-07
Mark Abr
a
ham
Ve
r
s
i
on 201
6
.
2
commit
|
commitdiff
|
tree
2017-02-05
M
ark Abraham
Merge bran
c
h release-5-1 into rele
a
se-2016
commit
|
commitdiff
|
tree
2017-02-03
M
a
rk Abraham
Remove typedef struc
t
in s
o
me mdtypes
files
commit
|
commitdiff
|
tree
2017-02-02
Mark Abraham
Clar
i
fy
u
se of tau-p and pc
o
upltype
commit
|
commitdiff
|
tree
2017-01-31
Mark Abraham
Merge branc
h
release-5-1
int
o
release-20
1
6
commit
|
commitdiff
|
tree
2017-01-30
Mark
Abraha
m
Fix multi-domain reruns
commit
|
commitdiff
|
tree
2017-01-30
M
ark A
b
ra
h
am
Don't print
invalid performan
c
e
d
ata
commit
|
commitdiff
|
tree
2017-01-23
Mark Abraham
Stopped he
a
der fil
e
s
in
c
luding state
.
h
commit
|
commitdiff
|
tree
2017-01-22
Mark Abraham
Fixed gm
x
r
msf -q -oq
.
commit
|
commitdiff
|
tree
2017-01-21
Ma
r
k Abrah
a
m
Removed init_state
commit
|
commitdiff
|
tree
2017-01-20
Ma
r
k Abraham
In
i
tia
l
ize G
M
X_*_LIBRA
R
I
E
S c
m
ake va
r
iables earlier
commit
|
commitdiff
|
tree
2017-01-14
M
a
rk
A
bra
h
am
Merge branch release-2016
commit
|
commitdiff
|
tree
2017-01-06
Mark
A
braha
m
Do
c
ument ISeria
l
izer
c
lass
commit
|
commitdiff
|
tree
2017-01-04
Ma
r
k Abraham
S
top tryin
g
to use
o
bjdump --
r
eloc o
n
Mac
commit
|
commitdiff
|
tree
2017-01-04
M
ark A
b
ra
h
a
m
Fix document
a
tion of OptionsVisito
r
commit
|
commitdiff
|
tree
2017-01-03
Mark Abraham
Merge branch release
-
5-
1
into rel
e
a
s
e-2016
commit
|
commitdiff
|
tree
2016-12-20
Ma
r
k
Abr
a
ha
m
Corrected documentation about eigenvalue
ha
n
d
l
ing
commit
|
commitdiff
|
tree
2016-12-20
M
a
rk Abraham
Imp
r
ove build
s
ys
t
em for
plugin support
commit
|
commitdiff
|
tree
2016-12-20
Mark Abraham
Saniti
z
e
s
o
me inc
l
u
d
e
h
eaders
commit
|
commitdiff
|
tree
2016-12-20
Mar
k
Abraham
Merge branch release-2016
commit
|
commitdiff
|
tree
2016-12-15
Mark Abrah
a
m
Removed support for multi
p
l
e
entries i
n
mdp files
commit
|
commitdiff
|
tree
2016-12-15
M
ark
A
b
raham
H
a
n
dle warn
i
np
c
orrectly
in x
p
m2ps and mem
b
ed
commit
|
commitdiff
|
tree
2016-12-14
Mark Abraham
F
ix m
i
sl
e
adi
n
g parallelization docs for gmx wham
commit
|
commitdiff
|
tree
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