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Add CUDA 8.0 + SIMD pre-submit test
2017-06-05
Szilárd Páll
Add CUDA 8
.
0 + SI
M
D pre-submit test
commit
|
commitdiff
|
tree
2017-05-30
Mark
A
bra
h
am
Fix NVML err
o
r
m
essages
commit
|
commitdiff
|
tree
2017-05-29
J
i
r
i Kr
a
us
Update FindNVML to fix #20
6
1
commit
|
commitdiff
|
tree
2016-09-07
Mark Abraham
Fix LYN charg
e
s in amber03
commit
|
commitdiff
|
tree
2016-09-07
Mark A
b
raham
Fi
x
amber03 HIP
c
harges
commit
|
commitdiff
|
tree
2015-07-05
Teemu Murtola
Impro
v
e g
m
x
hel
p
-expo
r
t Sphinx
r
ebuild behavio
r
commit
|
commitdiff
|
tree
2014-01-08
Peter K
a
sson
Checkpointing fi
x
f
o
r Native Client
commit
|
commitdiff
|
tree
2013-12-29
Peter Kasson
Patch for Native Client builds
.
commit
|
commitdiff
|
tree
2013-02-28
Peter Kasson
Decl
a
ration-defi
n
ition consistency nbxn_cuda_wait_gp
u
.
commit
|
commitdiff
|
tree
2010-08-10
Peter Kasson
Merge br
a
nch 'master
'
of git@git
.
gromacs
.
org:gro
m
a
cs
commit
|
commitdiff
|
tree
2010-07-29
Peter
K
asson
Merge branc
h
'ma
s
te
r
' of
g
it@git
.
gromacs
.
org:gromacs
commit
|
commitdiff
|
tree
2010-07-29
Peter Kas
s
o
n
M
e
rge branch '
m
aster' of git@g
i
t
.
gr
o
m
a
c
s
.
org:gr
o
macs
commit
|
commitdiff
|
tree
2010-07-13
Peter K
a
ss
o
n
M
erge branch 'master' o
f
git@git
.
gromacs
.
o
r
g:gromacs
commit
|
commitdiff
|
tree
2010-07-07
P
e
ter Kasson
Changed #i
f
d
e
f opt
i
on to allow forced t
r
r writ
e
on
.
.
.
commit
|
commitdiff
|
tree
2010-06-30
Pete
r
Kasson
M
erge
branch
'
m
a
ste
r
' of g
i
t@git
.
gro
m
a
c
s
.
org:gr
o
macs
commit
|
commitdiff
|
tree
2010-06-29
Pe
t
er Kasson
M
e
r
g
e
b
ranch 'master' of
git@git
.
gr
o
macs
.
org:groma
c
s
commit
|
commitdiff
|
tree
2010-06-29
P
eter Ka
s
son
Added a few
c
omments to gmx_memb
e
d
commit
|
commitdiff
|
tree
2010-06-25
Peter Kasson
Merge branc
h
'
m
aster' of
git@git
.
gromacs
.
org:
g
romacs
commit
|
commitdiff
|
tree
2010-06-23
Peter Kasson
make CM
a
ke with
GCC de
f
ault t
o
C99 off (gcc 4
.
3 a
n
d
.
.
.
commit
|
commitdiff
|
tree
2010-06-20
Pe
t
er Kasson
fixed typo in
p
revious commit
commit
|
commitdiff
|
tree
2010-06-20
Peter Kasson
Mod
i
fied stat
.
c
trr file check for F
A
HCORE
.
commit
|
commitdiff
|
tree
2010-06-17
k
a
sson
Changed HAVE_
C
O
PYFILE
c
h
e
ck to HAVE
_
COPYFILE_H
in fu
t
il
.
c
commit
|
commitdiff
|
tree
2010-06-17
kasson
Merge branch 'master' o
f
git://git
.
gr
o
macs
.
org/gromacs
commit
|
commitdiff
|
tree
2010-06-16
k
asson
Fixing
#
if stat
e
ment
.
commit
|
commitdiff
|
tree
2010-06-16
kasso
n
A
d
d
e
d def
i
n
e
d
(
)
to #if
macros
commit
|
commitdiff
|
tree
2010-06-16
kass
o
n
Merge branch 'm
y
master'
commit
|
commitdiff
|
tree
2010-06-16
Peter Kasso
n
Change
d
some SSE typec
a
sts
to macros;
fixi
n
g
ICC/
W
ind
o
ws
.
.
.
commit
|
commitdiff
|
tree
2010-05-13
P
e
t
er Kasso
n
made
#d
e
fines consiste
n
t: F
A
HCOR
E
-
>
G
MX_FAHCOR
E
commit
|
commitdiff
|
tree
2010-05-11
Pe
t
er Kasson
Added #i
f
def HAV
E
_
SIGUS
R
1 ar
o
un
d
SIGUSR1 refs i
n
sig
h
andler
.
c
commit
|
commitdiff
|
tree
2010-04-17
Peter Kasson
Mer
g
e branch 'master' of git@git
.
gromacs
.
o
rg:gromacs
commit
|
commitdiff
|
tree
2010-04-17
Peter
K
a
sson
Fixes for Win
d
ows/ICC--typec
a
sting
commit
|
commitdiff
|
tree
2010-04-12
ka
s
s
o
n
Fixed dum
b
typ
o
s with
last commi
t
; 2
e
rror m
e
ssages
.
.
.
commit
|
commitdiff
|
tree
2010-04-12
ka
s
s
o
n
Fixed ty
p
e
cas
t
s that
b
ro
k
e under i
n
tel
co
m
p
il
e
r + double
.
.
.
commit
|
commitdiff
|
tree
2010-04-09
kasson
Merge b
r
anch 'master'
o
f git:/
/
git
.
groma
c
s
.
o
r
g/gromacs
commit
|
commitdiff
|
tree
2010-04-09
kasson
Adde
d
line for Dart
commit
|
commitdiff
|
tree
2010-04-04
P
e
t
e
r
Kasson
Merge
b
ranch
'ma
s
ter' of git
@
git
.
grom
a
cs
.
o
rg:gromacs
commit
|
commitdiff
|
tree
2010-04-04
Peter Kasson
Merge branch 'm
a
s
ter' of git@git
.
gromacs
.
o
rg
:
gromacs
commit
|
commitdiff
|
tree
2010-04-04
kasson
Added
u
tility r
o
u
t
ine
.
commit
|
commitdiff
|
tree
2010-03-25
Peter Kasso
n
Chang
e
d divi
d
e-by
-
zero #defin
e
fr
o
m
div
i
de() to divi
d
e
_
err
.
.
.
commit
|
commitdiff
|
tree
2010-03-15
kasson
One
more typo
.
commit
|
commitdiff
|
tree
2010-03-15
kasso
n
F
ixed ty
p
os in GB inn
e
r
d
i
electric co
m
mit for some
.
.
.
commit
|
commitdiff
|
tree
2010-03-15
kasson
Changed G
e
neralized Born scaling
t
o
use e
p
silon_r fo
r
.
.
.
commit
|
commitdiff
|
tree
2010-03-12
Peter K
a
sson
F
i
xed C99 -> C syntax for md_openmm
.
c
commit
|
commitdiff
|
tree
2010-03-12
Peter Kasson
Reverted d
u
plicate f
i
x fro
m
ff53e7244c832155f47269f459ec0ebe
.
.
.
commit
|
commitdiff
|
tree
2010-03-12
P
e
ter Ka
s
son
M
i
n
o
r
CMa
k
e tweaks and Wi
n
d
o
ws modifications
.
commit
|
commitdiff
|
tree
2010-03-09
kas
s
on
Pulled CMake opt
i
on
out
o
f if statement
t
o fix in
f
inite
.
.
.
commit
|
commitdiff
|
tree
2010-01-27
ka
s
son
A
d
d
ed fflibutil to CMakeLists
.
txt
commit
|
commitdiff
|
tree
2010-01-26
kas
s
on
Check for in
f
inite valu
e
s in LINCS warnings
.
commit
|
commitdiff
|
tree
2010-01-21
ka
s
son
Supp
r
es
s
wa
r
ni
n
g messag
e
in FAHCORE
.
commit
|
commitdiff
|
tree
2009-12-17
Peter Ka
s
son
Merge branch 'mast
e
r' o
f
git@git
.
gromacs
.
or
g
:gromacs
commit
|
commitdiff
|
tree
2009-12-17
Peter K
a
s
so
n
Minor fix for checkpoi
n
ting
.
commit
|
commitdiff
|
tree
2009-12-14
Peter Kasson
Me
r
ge branch 'm
a
s
t
e
r
'
o
f g
i
t@git
.
g
r
o
macs
.
org:gromacs
commit
|
commitdiff
|
tree
2009-12-14
Peter Kass
o
n
Cha
n
ged SSE
type
c
asts back to
#defines
f
o
r portability
.
.
.
commit
|
commitdiff
|
tree
2009-12-14
Peter Ka
s
so
n
Merge branch 'maste
r
' of git@git
.
gromacs
.
org:gromacs
commit
|
commitdiff
|
tree
2009-12-11
P
e
ter K
a
sson
Merg
e
branch 'ma
s
ter' of git@git
.
g
romacs
.
org:groma
c
s
commit
|
commitdiff
|
tree
2009-12-10
k
a
sso
n
A
d
ded CMak
e
code to
enable
opti
o
n of bui
l
ding "
o
ld
.
.
.
commit
|
commitdiff
|
tree
2009-12-10
k
a
sson
Wor
k
a
r
oun
d
s f
o
r m
d
5
.
commit
|
commitdiff
|
tree
2009-12-10
kasson
Added CMake code to enable option of bui
l
din
g
"
o
ld
.
.
.
commit
|
commitdiff
|
tree
2009-12-10
kasson
Fixes for MKL
.
S
o
m
e
one should probab
l
y check
c
o
mpatibility
.
.
.
commit
|
commitdiff
|
tree
2009-12-09
ka
s
son
Merge bran
c
h
'
2dpme' of git
.
gromacs
.
org:
g
r
o
macs into
.
.
.
commit
|
commitdiff
|
tree
2009-12-07
ka
s
son
Merge branch '2dpme'
of
g
it
.
gromacs
.
org:gromacs into
.
.
.
commit
|
commitdiff
|
tree
2009-12-07
k
ass
o
n
Workarounds for md5
.
commit
|
commitdiff
|
tree
2009-11-11
Peter Kasson
Merge bra
n
c
h
'mast
e
r
'
of gi
t
@git
.
gromacs
.
o
r
g:gromac
s
commit
|
commitdiff
|
tree
2009-11-11
Peter Kasson
P
K
bugfix for editconf
commit
|
commitdiff
|
tree
2009-11-11
P
e
ter Kasso
n
Merge branch 'mast
e
r'
o
f
git@git
.
gro
m
acs
.
org:gromacs
commit
|
commitdiff
|
tree
2009-11-11
Pet
e
r Kasson
Adde
d
-align and -aligncenter
opti
o
ns for editconf
.
commit
|
commitdiff
|
tree
2009-11-09
Peter Kas
s
on
Merge branch 'master' of
g
i
t
@
git
.
gromac
s
.
org:gromacs
commit
|
commitdiff
|
tree
2009-11-09
Peter K
a
sson
Fix to change
s
equ
e
ntial n
u
mbering in genconf and
r
esidue
.
.
.
commit
|
commitdiff
|
tree
2009-11-09
P
et
e
r Kasson
Residue n
u
mbering fu
n
ctionalit
y
has c
h
anged
.
Added
.
.
.
commit
|
commitdiff
|
tree
2009-11-08
Peter Kasson
M
e
rge branch
'master' o
f
git@git
.
gr
o
m
acs
.
org:gr
o
macs
commit
|
commitdiff
|
tree
2009-11-08
Peter Kasson
A
d
ded c
o
de
t
o restore old behavior of g
e
n
conf -renumber
.
.
.
commit
|
commitdiff
|
tree
2009-11-05
Peter
K
asson
Mo
d
i
f
i
e
d
genrestr to allow restraining only pa
i
rs within
.
.
.
commit
|
commitdiff
|
tree
2009-10-12
kass
o
n
P
atc
h
t
o
e
nsure nonzero XTC in FAHCORE
.
commit
|
commitdiff
|
tree
2009-08-31
ka
s
s
o
n
P
K co
n
tinui
n
g merge of tools
.
commit
|
commitdiff
|
tree
2009-08-30
kasson
T
o
o
l
merge
commit
|
commitdiff
|
tree
2009-08-30
kasson
opt
i
o
ns for g_mindist
and g_order
commit
|
commitdiff
|
tree
2009-08-19
kasson
PK add
e
d
-p
e
rmolecul
e
, -radial, and -ob
f
eatures to
.
.
.
commit
|
commitdiff
|
tree
2009-08-11
kasson
PK inserted check in md
.
c to catch
N
aN values in the
.
.
.
commit
|
commitdiff
|
tree
2009-07-28
Pete
r
Kasson
P
K
-
s
ums opt
i
on for
g_densmap to print
1D
su
m
s
.
commit
|
commitdiff
|
tree
2009-07-28
Peter Kasson
Mer
g
e branch 'ma
s
ter' of git@git
.
gromacs
.
org:gromacs
commit
|
commitdiff
|
tree
2009-07-28
Peter Kasson
PK modification
to allow
text outpu
t
of de
n
si
t
y map
.
.
.
commit
|
commitdiff
|
tree
2009-07-27
Pe
t
e
r Kasson
PK a
d
ded extern C for rmpb
c
an
d
a
t
ompro
p
commit
|
commitdiff
|
tree
2009-07-27
Peter Kasson
M
erge
branch 'maste
r
' of git@git
.
grom
a
cs
.
org:
g
rom
a
cs
commit
|
commitdiff
|
tree
2009-07-16
Peter Ka
s
s
o
n
M
e
rge
b
ranch
'm
a
st
e
r' of
gi
t
@git
.
g
r
omacs
.
org:gro
m
acs
commit
|
commitdiff
|
tree
2009-07-16
kasson
PK all instances of CPLUSPLUS #defin
e
c
hanged to
standard
.
.
.
commit
|
commitdiff
|
tree
2009-07-16
k
a
sson
PK in
i
tial s
u
pp
o
rt for i
d
entity f
u
nction
in
a
u
toco
r
relation
.
.
.
commit
|
commitdiff
|
tree
2009-07-16
kasson
PK co
n
fig
.
h
.
cmakein patch
t
o set CPLUSPLUS if using
C
++
commit
|
commitdiff
|
tree
2009-07-16
k
a
s
son
PK added
trjconv option to round time values
t
o nearest ps
.
commit
|
commitdiff
|
tree
2009-07-16
P
e
ter Kasson
PK added #d
e
fine CPL
U
SPLUS if __cplusplus
defined
commit
|
commitdiff
|
tree
2009-04-22
kasson
PK patc
h
ed genborn
.
c
for
two sets of
c
hanges:
commit
|
commitdiff
|
tree
2009-04-22
kasson
PK fixed
e
r
r
or me
s
sage (
a
cceleration
o
ption "C" ->
.
.
.
commit
|
commitdiff
|
tree
2009-04-19
kasso
n
P
K fixed signal
h
andling/return c
o
de is
s
u
e
.
commit
|
commitdiff
|
tree
2009-04-13
kasson
PK r
e
versed so
m
e optimizat
i
on
p
atc
h
e
s
t
o
a
ll
o
w compilation
.
.
.
commit
|
commitdiff
|
tree
2009-04-09
k
asson
PK one more file
f
r
om Per
diffs
commit
|
commitdiff
|
tree
2009-04-09
kasson
PK optimiz
a
tion patches from Per
commit
|
commitdiff
|
tree
2009-04-03
kass
o
n
PK
fi
x
to al
l
o
w alpha
n
um
e
r
ic residue nam
e
s
begi
n
n
i
ng
.
.
.
commit
|
commitdiff
|
tree
2009-04-02
kasson
PK commit
t
ing patch
e
s from Per Lars
s
on
for nb kerne
l
s
.
commit
|
commitdiff
|
tree
2009-03-20
k
a
sson
PK minor GMX_FAHCORE
c
han
g
e
s
commit
|
commitdiff
|
tree
2009-03-19
ka
s
son
PK making arg
u
m
e
nt #'s nice
.
commit
|
commitdiff
|
tree
2009-03-18
kasson
PK ta
k
e care of extern war
n
ings
commit
|
commitdiff
|
tree
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