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Remove duplicate GPU non-usage hint
2017-08-16
M
a
rk Abr
a
ha
m
R
e
mov
e
duplica
t
e GPU non-usage hint
commit
|
commitdiff
|
tree
2017-08-16
Ma
r
k Abr
a
ham
M
oved
logging
f
unct
i
onality
into GPU usage repor
t
commit
|
commitdiff
|
tree
2017-08-15
Berk Hess
Add OpenMP for orientation restraints
commit
|
commitdiff
|
tree
2017-08-15
Ber
k
Hess
U
s
e
graph w
i
th
o
rientatio
n
restra
i
nts
commit
|
commitdiff
|
tree
2017-08-10
Mark Abrah
a
m
Clarify d
a
ta
flow in G
P
U task
ass
i
g
n
m
e
nt
commit
|
commitdiff
|
tree
2017-08-07
Mark Abraham
Simplified handling of GPU device IDs
commit
|
commitdiff
|
tree
2017-08-06
Mark Abr
a
ham
S
p
lit printhardware fr
o
m
detectha
r
dwa
r
e
commit
|
commitdiff
|
tree
2017-07-27
M
.
Eric I
r
rgang
Pr
o
vide STL make_unique tem
p
late function
.
commit
|
commitdiff
|
tree
2017-07-24
M
ark
A
braham
Sep
a
rated
respo
n
sibility for consistency che
c
king
commit
|
commitdiff
|
tree
2017-07-24
Mark Abraham
Remove unn
e
cess
a
ry GPU chec
k
ing code
commit
|
commitdiff
|
tree
2017-07-20
Mark Abraham
Cle
a
n
ed up
bUseGpu in runner
commit
|
commitdiff
|
tree
2017-07-20
Peter
K
a
sson
Rework and rename gmx_
s
elect_gpu_ids
commit
|
commitdiff
|
tree
2017-07-20
Mark
A
braham
S
t
o
p duplicate
p
rinting
of dete
c
t
e
d GPUs
commit
|
commitdiff
|
tree
2017-07-20
Mark A
b
raham
F
ix use of GMX_S
I
MD in ow
n
-fftw build
commit
|
commitdiff
|
tree
2017-07-18
Mark Abraham
Conver
t
ed some co
n
st pointers in
t
o const reference
s
.
.
.
commit
|
commitdiff
|
tree
2017-07-18
Mark Abra
h
am
Eliminated pick_nbnxn
_
r
e
s
o
u
rc
e
s
commit
|
commitdiff
|
tree
2017-07-13
Mark Abraham
More
u
pdates
t
o testin
g
mat
r
ix
commit
|
commitdiff
|
tree
2017-07-10
Carsten
K
utzne
r
Added missing
.
mdp fil
e
docum
e
ntation for the enforced
.
.
.
commit
|
commitdiff
|
tree
2017-06-09
Carsten Kutzner
M
oved e
s
sential dynamics initialization
cal
l
into
do_md()
commit
|
commitdiff
|
tree
2017-06-09
Berk He
s
s
Repl
a
ce iso by instead of
commit
|
commitdiff
|
tree
2017-06-09
Carsten
Kutzner
Ad
o
pt and documen
t
i
m
plementation polic
y
for MD modules
commit
|
commitdiff
|
tree
2017-06-08
Berk
H
ess
Fix COM pul
l
force with SD
commit
|
commitdiff
|
tree
2017-06-07
Berk Hes
s
Avoid grompp
c
harge warning wit
h
rounding
commit
|
commitdiff
|
tree
2017-06-05
Szilár
d
Páll
Add C
U
DA 8
.
0 + SIMD pre-submit tes
t
commit
|
commitdiff
|
tree
2017-06-04
Berk Hess
Fix
check
p
oin
t
reading wit
h
out
e
ne
r
gy history
commit
|
commitdiff
|
tree
2017-05-30
Mark Abra
h
a
m
Fix NVML error
messages
commit
|
commitdiff
|
tree
2017-05-29
Ji
r
i Kraus
Updat
e
FindNVML t
o
fix #2061
commit
|
commitdiff
|
tree
2017-05-27
B
erk
Hes
s
Made
d
uplicate
a
toms in
b
ondeds an error
commit
|
commitdiff
|
tree
2017-05-23
E
rik Lindahl
Upd
a
ted cool quot
e
s
commit
|
commitdiff
|
tree
2017-05-23
Berk Hess
A
dd
co
n
served quantity for Berendsen P-
c
ouple
commit
|
commitdiff
|
tree
2017-05-23
Szilár
d
Páll
Add bas
i
c doxygen
for the Verlet
n
onbonded module
commit
|
commitdiff
|
tree
2017-05-23
Be
r
k Hess
Add conserved q
.
for PR
a
nd Berends
e
n T-co
u
ple
commit
|
commitdiff
|
tree
2017-05-23
B
e
r
k He
s
s
Make DD setup obey PME
r
estrictions
commit
|
commitdiff
|
tree
2017-05-22
B
erk
Hess
Introduce O
b
servabl
e
sHistory
c
o
n
t
a
iner
commit
|
commitdiff
|
tree
2016-09-07
Mark Abra
h
am
Fix LYN charges in
a
mber03
commit
|
commitdiff
|
tree
2016-09-07
Mark A
b
raham
Fix amber03
HI
P
charges
commit
|
commitdiff
|
tree
2015-07-05
Teemu Murtola
Impr
o
ve
gm
x
help -
e
x
p
ort
Sphinx rebuild behavi
o
r
commit
|
commitdiff
|
tree
2014-01-08
Peter K
a
sson
C
h
eckp
o
inting
fix
for Nativ
e
Client
commit
|
commitdiff
|
tree
2013-12-29
Pe
t
er Kasson
Patch
f
or N
a
t
i
ve
C
lient b
u
ilds
.
commit
|
commitdiff
|
tree
2013-02-28
Pe
t
er Kasson
De
c
la
r
ation-defi
n
it
i
on
c
onsistenc
y
n
bxn_cu
d
a_wait
_
gpu
.
commit
|
commitdiff
|
tree
2010-08-10
P
e
ter Kasson
Merge branc
h
'master' of git@g
i
t
.
gromacs
.
org:gromacs
commit
|
commitdiff
|
tree
2010-07-29
Pet
e
r Kasson
Merge
b
ranc
h
'master'
of git@gi
t
.
gromacs
.
or
g
:g
r
omacs
commit
|
commitdiff
|
tree
2010-07-29
Peter
Kasson
Merge bran
c
h 'master' of git@git
.
gr
o
macs
.
org:gromacs
commit
|
commitdiff
|
tree
2010-07-13
Peter Kasson
Merge bra
n
ch 'master' o
f
git@git
.
gromacs
.
org:gromacs
commit
|
commitdiff
|
tree
2010-07-07
P
e
ter K
a
sson
Changed #if
d
ef option to
allow for
c
ed
t
rr
write o
n
.
.
.
commit
|
commitdiff
|
tree
2010-06-30
Peter Kasso
n
M
erge br
a
nch
'
mast
e
r' of git@g
i
t
.
groma
c
s
.
org:gromacs
commit
|
commitdiff
|
tree
2010-06-29
Peter
K
asson
Merge branch 'master'
of git@git
.
gromacs
.
org:gr
o
m
acs
commit
|
commitdiff
|
tree
2010-06-29
Pet
e
r Kasson
Added a few comments
to gmx_
m
embed
commit
|
commitdiff
|
tree
2010-06-25
Peter Kasson
Merg
e
branc
h
'master' of git
@
git
.
g
r
o
macs
.
org
:
gromacs
commit
|
commitdiff
|
tree
2010-06-23
Peter Kasson
ma
k
e CMake wi
t
h GCC def
a
ult to C99
o
ff (gcc 4
.
3 an
d
.
.
.
commit
|
commitdiff
|
tree
2010-06-20
Pet
e
r
Kasson
fixed typo in previous commit
commit
|
commitdiff
|
tree
2010-06-20
Peter
K
a
s
son
Modified
sta
t
.
c trr file chec
k
for F
A
HCORE
.
commit
|
commitdiff
|
tree
2010-06-17
kasson
Changed
HA
V
E_COPY
F
ILE check
t
o H
A
VE_C
O
PYFILE_H in futil
.
c
commit
|
commitdiff
|
tree
2010-06-17
kasson
Merge
b
ra
n
ch 'master' of git://git
.
gromacs
.
org
/
gromacs
commit
|
commitdiff
|
tree
2010-06-16
kasson
F
i
x
i
ng
#
if statement
.
commit
|
commitdiff
|
tree
2010-06-16
kasson
A
dded
defined() t
o
#if
m
a
c
ros
commit
|
commitdiff
|
tree
2010-06-16
kasson
Mer
g
e
br
a
n
ch 'my
m
aster'
commit
|
commitdiff
|
tree
2010-06-16
Pe
t
er Kass
o
n
Chan
g
ed some SS
E
typecasts to mac
r
os; fixing ICC/Win
d
ows
.
.
.
commit
|
commitdiff
|
tree
2010-05-13
Peter Kasson
m
ade #defines consistent:
FAH
C
ORE -> GM
X
_FAH
C
ORE
commit
|
commitdiff
|
tree
2010-05-11
Peter Kasso
n
Added
#
i
fd
e
f HAVE_S
I
G
USR1 around SIGUS
R
1 r
e
fs in sighandle
r
.
c
commit
|
commitdiff
|
tree
2010-04-17
Peter Kasson
Merge b
r
anch '
m
a
s
ter' of
g
it
@
git
.
gromacs
.
or
g
:groma
c
s
commit
|
commitdiff
|
tree
2010-04-17
Peter Kasson
Fixes for Wi
n
dows/ICC--typecasting
commit
|
commitdiff
|
tree
2010-04-12
kasson
Fixed dumb typ
o
s
with las
t
commit;
2
error me
s
s
age
s
.
.
.
commit
|
commitdiff
|
tree
2010-04-12
kasson
Fix
e
d
typecasts
t
h
a
t
b
rok
e
under i
n
tel
c
ompi
l
er + double
.
.
.
commit
|
commitdiff
|
tree
2010-04-09
k
a
s
son
Merge
branch 'master' of git://git
.
groma
c
s
.
org/
g
rom
a
cs
commit
|
commitdiff
|
tree
2010-04-09
kasson
Added line for
D
art
commit
|
commitdiff
|
tree
2010-04-04
Peter Kasson
M
e
rge branch 'master' of gi
t
@gi
t
.
grom
a
cs
.
org:gromacs
commit
|
commitdiff
|
tree
2010-04-04
Peter Kasson
Merge br
a
n
ch 'master' of git@git
.
gromacs
.
org:gro
m
acs
commit
|
commitdiff
|
tree
2010-04-04
kasson
Added
utility routine
.
commit
|
commitdiff
|
tree
2010-03-25
Peter Kasson
C
h
anged
divide-by-
z
ero #define from divide()
t
o
d
ivide_err
.
.
.
commit
|
commitdiff
|
tree
2010-03-15
kasson
O
ne
more typo
.
commit
|
commitdiff
|
tree
2010-03-15
kasson
F
i
xe
d
typos
i
n GB inner dielectric commit for some
.
.
.
commit
|
commitdiff
|
tree
2010-03-15
kasson
Cha
n
ge
d
Generalized
Born scal
i
ng to
u
se epsil
o
n
_
r for
.
.
.
commit
|
commitdiff
|
tree
2010-03-12
Pe
t
er K
a
sson
F
i
xed C99 -
>
C
syntax for md_openmm
.
c
commit
|
commitdiff
|
tree
2010-03-12
Peter Kasson
Reverted du
p
licate fix fro
m
ff53
e
7244c832155f47269f459ec0ebe
.
.
.
commit
|
commitdiff
|
tree
2010-03-12
Peter Kasson
Minor CMake
twe
a
ks and Windows modifications
.
commit
|
commitdiff
|
tree
2010-03-09
kasson
Pul
l
ed C
M
ake option ou
t
of if statement to fix infinite
.
.
.
commit
|
commitdiff
|
tree
2010-01-27
k
asson
Added fflib
u
t
il
t
o
C
M
akeLists
.
txt
commit
|
commitdiff
|
tree
2010-01-26
k
a
sson
Check for infinite
values i
n
LIN
C
S warnings
.
commit
|
commitdiff
|
tree
2010-01-21
k
as
s
o
n
S
u
ppress warnin
g
message in FAHCO
R
E
.
commit
|
commitdiff
|
tree
2009-12-17
Pet
e
r
Kasson
Merge
b
r
anch 'master' of git@git
.
gromacs
.
org:gromacs
commit
|
commitdiff
|
tree
2009-12-17
Peter K
a
sso
n
Minor fix for checkpointing
.
commit
|
commitdiff
|
tree
2009-12-14
Peter Kasso
n
Merge branch 'master
'
of gi
t
@g
i
t
.
gromacs
.
org:grom
a
c
s
commit
|
commitdiff
|
tree
2009-12-14
Peter Kasson
C
h
an
g
ed SSE typeca
s
ts back t
o
#defines for porta
b
ility
.
.
.
commit
|
commitdiff
|
tree
2009-12-14
Peter Kasson
M
e
rge br
a
nch '
m
aster' of git@git
.
gromacs
.
org:gromacs
commit
|
commitdiff
|
tree
2009-12-11
Pe
t
er Ka
s
son
Merge branch
'
master' of g
i
t
@
git
.
gromacs
.
or
g
:
gromac
s
commit
|
commitdiff
|
tree
2009-12-10
ka
s
son
Add
e
d CMake code to e
n
able option of building "old
.
.
.
commit
|
commitdiff
|
tree
2009-12-10
k
asso
n
W
o
r
ka
r
ounds for md5
.
commit
|
commitdiff
|
tree
2009-12-10
kasson
Added CMake
co
d
e to enable
opt
i
on of bui
l
ding "ol
d
.
.
.
commit
|
commitdiff
|
tree
2009-12-10
kasson
Fixes for MKL
.
Someone
should
probably
c
heck compat
i
bility
.
.
.
commit
|
commitdiff
|
tree
2009-12-09
kasson
Merge bra
n
ch '2dpme
'
of git
.
gromacs
.
org:grom
a
cs into
.
.
.
commit
|
commitdiff
|
tree
2009-12-07
kasson
Merge branch '2dpme' of git
.
gromacs
.
org:g
r
om
a
cs
i
n
t
o
.
.
.
commit
|
commitdiff
|
tree
2009-12-07
kass
o
n
Workarounds for md5
.
commit
|
commitdiff
|
tree
2009-11-11
Peter Kasson
Mer
g
e bra
n
ch 'master' of git@
g
it
.
gromacs
.
org:gromacs
commit
|
commitdiff
|
tree
2009-11-11
P
e
ter
K
a
sson
PK bugfix for
editconf
commit
|
commitdiff
|
tree
2009-11-11
Pete
r
Kasson
M
e
r
g
e
branch 'mast
e
r' of g
i
t@gi
t
.
groma
c
s
.
org:
g
romacs
commit
|
commitdiff
|
tree
2009-11-11
Peter K
a
sson
Added -align and -a
l
igncen
t
e
r
option
s
f
or e
d
itcon
f
.
commit
|
commitdiff
|
tree
2009-11-09
Peter Kasso
n
Merg
e
branch 'm
a
st
e
r
'
of git@git
.
gromac
s
.
org:gr
o
macs
commit
|
commitdiff
|
tree
2009-11-09
P
eter Kasson
Fix to c
h
a
nge
s
equent
i
al
n
umber
i
n
g in genconf an
d
residue
.
.
.
commit
|
commitdiff
|
tree
2009-11-09
Peter
Kasson
Re
s
idue numbering functionality ha
s
changed
.
Add
e
d
.
.
.
commit
|
commitdiff
|
tree
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