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Fix use of GMX_SIMD in own-fftw build
2017-07-20
M
ark Abraham
F
ix us
e
of GMX_SI
M
D in own-fftw bui
l
d
commit
|
commitdiff
|
tree
2017-07-18
Mark Ab
r
aham
Co
n
v
e
rt
e
d some
const pointers into const reference
s
.
.
.
commit
|
commitdiff
|
tree
2017-07-18
Mark Ab
r
a
h
am
Eliminated pic
k
_nbnxn_
r
esources
commit
|
commitdiff
|
tree
2017-07-13
Mark Abra
h
am
M
o
re
u
pdates to testing matrix
commit
|
commitdiff
|
tree
2017-07-10
C
a
rste
n
K
u
t
zn
e
r
Added missing
.
mdp
f
ile
d
ocumenta
t
i
on fo
r
the
e
n
forced
.
.
.
commit
|
commitdiff
|
tree
2017-06-09
Carste
n
Ku
t
zner
Moved es
s
ential
d
ynamics initializat
i
on call into do_md()
commit
|
commitdiff
|
tree
2017-06-09
B
e
rk Hess
Replac
e
i
so by
i
nstead of
commit
|
commitdiff
|
tree
2017-06-09
Carste
n
K
utzn
e
r
A
d
opt and doc
u
me
n
t implementation policy for MD modules
commit
|
commitdiff
|
tree
2017-06-08
Berk Hess
Fix
CO
M
pull fo
r
ce with SD
commit
|
commitdiff
|
tree
2017-06-07
Berk
Hess
Avoid grompp charge
w
a
rning with round
i
ng
commit
|
commitdiff
|
tree
2017-06-05
Szilárd
Pá
l
l
Add CUDA 8
.
0
+ SIM
D
pre-
s
ubmit test
commit
|
commitdiff
|
tree
2017-06-04
B
erk Hess
F
ix c
h
eckp
o
in
t
reading
w
ithout energy
h
istory
commit
|
commitdiff
|
tree
2017-05-30
Mark Abraham
F
i
x NVML error messages
commit
|
commitdiff
|
tree
2017-05-29
J
iri K
r
aus
Upda
t
e FindN
V
ML
t
o fix #2061
commit
|
commitdiff
|
tree
2017-05-27
B
e
rk Hess
Made duplicate atoms in bondeds
an
e
rror
commit
|
commitdiff
|
tree
2017-05-23
Erik Lind
a
hl
Upd
a
ted
c
ool
q
uotes
commit
|
commitdiff
|
tree
2017-05-23
B
e
rk
H
es
s
Add cons
e
r
ve
d
quantity
fo
r
B
e
r
e
n
dsen P-
c
ouple
commit
|
commitdiff
|
tree
2017-05-23
Szil
á
r
d
Pá
l
l
Ad
d
b
asic doxyg
e
n for
t
he Verlet non
b
o
n
de
d
module
commit
|
commitdiff
|
tree
2017-05-23
Berk Hess
A
d
d conserved q
.
f
o
r PR and Berendsen
T-couple
commit
|
commitdiff
|
tree
2017-05-23
B
e
rk Hess
M
a
k
e DD setup obey PME
r
e
strictions
commit
|
commitdiff
|
tree
2017-05-22
Be
r
k Hes
s
Intr
o
duce Obser
v
ab
l
e
sHistory containe
r
commit
|
commitdiff
|
tree
2016-09-07
Mark A
b
ra
h
am
Fix LY
N
charges in amber03
commit
|
commitdiff
|
tree
2016-09-07
Mark Abr
a
ham
Fix amber03
H
I
P charges
commit
|
commitdiff
|
tree
2015-07-05
Teem
u
Murtola
Impro
v
e gmx he
l
p -e
x
p
o
rt Sphinx
rebuil
d
behavi
o
r
commit
|
commitdiff
|
tree
2014-01-08
Peter Kasson
Checkpointing fix for Nat
i
v
e
C
l
ient
commit
|
commitdiff
|
tree
2013-12-29
Peter Kasson
Patc
h
f
o
r Native C
l
ient build
s
.
commit
|
commitdiff
|
tree
2013-02-28
Peter Kasson
De
c
laration-defi
n
i
tion consistency nbxn_cuda_wait_gpu
.
commit
|
commitdiff
|
tree
2010-08-10
Pet
e
r Kasson
Merge branch '
m
aster' of git@git
.
g
romacs
.
org:gromacs
commit
|
commitdiff
|
tree
2010-07-29
Peter Kasson
Merge
b
ranch 'm
a
ster' of git@gi
t
.
gr
o
macs
.
o
r
g:g
r
omac
s
commit
|
commitdiff
|
tree
2010-07-29
Pe
t
er K
a
sson
Merge
branch
'mas
t
e
r' of git@
g
it
.
gr
o
macs
.
org:g
r
omacs
commit
|
commitdiff
|
tree
2010-07-13
Peter
K
asson
M
e
rge branch 'm
a
ster' of git@git
.
gromacs
.
org:grom
a
cs
commit
|
commitdiff
|
tree
2010-07-07
Peter Kasson
Changed #ifdef op
t
ion to allow forced t
r
r write on
.
.
.
commit
|
commitdiff
|
tree
2010-06-30
Peter Kasso
n
Merge bra
n
ch
'ma
s
ter' of git@gi
t
.
gromac
s
.
org:gr
o
macs
commit
|
commitdiff
|
tree
2010-06-29
Peter Kasson
Merge branch 'm
a
ster' of git@g
i
t
.
grom
a
cs
.
org:gromacs
commit
|
commitdiff
|
tree
2010-06-29
Pe
t
e
r
Kasson
Adde
d
a few comme
n
ts
to gm
x
_membed
commit
|
commitdiff
|
tree
2010-06-25
Peter Kasson
M
erge branch 'master' of
git@
g
it
.
grom
a
cs
.
org:gromacs
commit
|
commitdiff
|
tree
2010-06-23
Peter Kasson
m
a
ke CMake w
i
t
h GCC
d
efaul
t
t
o C99 off (gcc 4
.
3 and
.
.
.
commit
|
commitdiff
|
tree
2010-06-20
Peter Kasson
fixed typo in previ
o
us
c
o
mmi
t
commit
|
commitdiff
|
tree
2010-06-20
Pete
r
Ka
s
s
o
n
Modified
stat
.
c trr file chec
k
for
FAHCORE
.
commit
|
commitdiff
|
tree
2010-06-17
kass
o
n
Chan
g
ed HAV
E
_C
O
P
YFILE check to HAVE_COPYFILE_H in
futil
.
c
commit
|
commitdiff
|
tree
2010-06-17
kasson
Me
r
ge b
r
a
n
c
h
'm
a
ster' of
g
it://git
.
gro
m
acs
.
org/gromacs
commit
|
commitdiff
|
tree
2010-06-16
kasson
Fixing #if statement
.
commit
|
commitdiff
|
tree
2010-06-16
ka
s
so
n
A
dded defin
e
d() to #if macros
commit
|
commitdiff
|
tree
2010-06-16
ka
s
son
Merg
e
branch 'myma
s
ter'
commit
|
commitdiff
|
tree
2010-06-16
Pet
e
r Kasson
Changed some SSE ty
p
ecasts to macr
o
s
;
f
i
xing ICC/Windows
.
.
.
commit
|
commitdiff
|
tree
2010-05-13
Peter Kasson
made
#defines co
n
s
i
stent
:
F
AHCORE
-
> GMX
_
FAHC
O
RE
commit
|
commitdiff
|
tree
2010-05-11
Peter K
a
s
son
A
dd
e
d #ifdef HAVE_SIGUSR1 arou
n
d SIGUSR1 refs in sighandler
.
c
commit
|
commitdiff
|
tree
2010-04-17
P
eter Kasson
M
e
rge branch 'mast
e
r' of g
i
t@git
.
gromacs
.
o
r
g:gromacs
commit
|
commitdiff
|
tree
2010-04-17
Pete
r
Kass
o
n
Fix
e
s
for
Wi
n
dows/ICC--typecasting
commit
|
commitdiff
|
tree
2010-04-12
kasson
Fixe
d
dumb t
y
p
o
s with la
s
t
commit;
2
error mes
s
ages
.
.
.
commit
|
commitdiff
|
tree
2010-04-12
k
a
s
so
n
Fix
e
d typec
a
sts that
b
roke under int
e
l compiler + double
.
.
.
commit
|
commitdiff
|
tree
2010-04-09
kasson
M
e
r
ge
b
r
a
nch
'
master' of git://gi
t
.
gromacs
.
org/
g
rom
a
c
s
commit
|
commitdiff
|
tree
2010-04-09
kas
s
on
A
d
ded line for Dar
t
commit
|
commitdiff
|
tree
2010-04-04
Peter Kasson
M
e
r
ge bran
c
h 'master' of
git@
g
it
.
g
r
omacs
.
o
r
g:gromacs
commit
|
commitdiff
|
tree
2010-04-04
Peter
K
a
sson
Merge
b
ran
c
h 'master' of git@git
.
gromacs
.
org:gr
o
macs
commit
|
commitdiff
|
tree
2010-04-04
kasson
Added utilit
y
ro
u
tine
.
commit
|
commitdiff
|
tree
2010-03-25
Peter Kasson
Changed divide-
b
y-zero #defin
e
from divide() to
d
ivide_err
.
.
.
commit
|
commitdiff
|
tree
2010-03-15
kasson
O
ne
m
ore typ
o
.
commit
|
commitdiff
|
tree
2010-03-15
k
a
sson
F
i
x
ed typos in
GB i
n
n
er dielectric co
m
mit
for some
.
.
.
commit
|
commitdiff
|
tree
2010-03-15
kas
s
on
Changed Gen
e
r
a
l
ized Bo
r
n scal
i
ng t
o
use epsilon_r fo
r
.
.
.
commit
|
commitdiff
|
tree
2010-03-12
Peter Kasson
Fi
x
ed C
9
9 -
>
C
s
yntax for m
d
_open
m
m
.
c
commit
|
commitdiff
|
tree
2010-03-12
P
e
ter
K
as
s
on
Reverted duplicate fix fro
m
ff53e
7
244c832155f47269f45
9
ec0ebe
.
.
.
commit
|
commitdiff
|
tree
2010-03-12
P
e
ter Kasson
M
i
nor CMake tweaks
a
nd Wind
o
ws modifications
.
commit
|
commitdiff
|
tree
2010-03-09
kas
s
on
Pull
e
d
CM
a
k
e
option out
o
f
i
f statement
t
o fix infinite
.
.
.
commit
|
commitdiff
|
tree
2010-01-27
kasson
Adde
d
ffl
i
butil to
C
M
a
keLi
s
ts
.
txt
commit
|
commitdiff
|
tree
2010-01-26
kasson
Check for infinite values in
LIN
C
S
warnings
.
commit
|
commitdiff
|
tree
2010-01-21
k
a
sson
Suppress warn
i
n
g message
i
n FAHCORE
.
commit
|
commitdiff
|
tree
2009-12-17
P
e
te
r
Kasson
Merge
b
r
a
nch 'master' of git@
g
it
.
gromacs
.
org:groma
c
s
commit
|
commitdiff
|
tree
2009-12-17
Peter Kasson
Minor fix for ch
e
c
kpoint
i
ng
.
commit
|
commitdiff
|
tree
2009-12-14
Pet
e
r Ka
s
son
M
e
rge branch 'mast
e
r' of git@git
.
gromacs
.
org:groma
c
s
commit
|
commitdiff
|
tree
2009-12-14
Peter Kasson
C
h
anged SSE typecasts back to
#defines for portab
i
lity
.
.
.
commit
|
commitdiff
|
tree
2009-12-14
P
e
ter Kasson
Merg
e
branch 'master' of
git@gi
t
.
gromacs
.
org:g
r
o
macs
commit
|
commitdiff
|
tree
2009-12-11
P
e
ter
Kasson
Merge branc
h
'ma
s
t
er' of git
@
git
.
gromacs
.
org:gr
o
macs
commit
|
commitdiff
|
tree
2009-12-10
kasson
Added C
M
a
k
e
code to enable option of
b
u
i
ldin
g
"
old
.
.
.
commit
|
commitdiff
|
tree
2009-12-10
kasson
Workarou
n
d
s for md
5
.
commit
|
commitdiff
|
tree
2009-12-10
kasso
n
Added CMake code to enable opt
i
o
n
of building "ol
d
.
.
.
commit
|
commitdiff
|
tree
2009-12-10
kasson
Fixes for
MKL
.
Someone should pro
b
ably ch
e
ck
c
ompa
t
ibility
.
.
.
commit
|
commitdiff
|
tree
2009-12-09
k
a
sson
M
erge bra
n
ch '2dpm
e
' of git
.
gromacs
.
org:g
r
omac
s
i
n
t
o
.
.
.
commit
|
commitdiff
|
tree
2009-12-07
kasson
Merge branch '2
d
pme' of git
.
gromacs
.
org:gro
m
acs into
.
.
.
commit
|
commitdiff
|
tree
2009-12-07
kasson
Workarounds for md5
.
commit
|
commitdiff
|
tree
2009-11-11
Peter
K
asso
n
Me
r
ge bra
n
ch 'mas
t
er'
of git@git
.
gromacs
.
org:gr
o
macs
commit
|
commitdiff
|
tree
2009-11-11
Peter
K
asso
n
PK bugfix fo
r
editc
o
nf
commit
|
commitdiff
|
tree
2009-11-11
Pete
r
Kasson
Me
r
ge b
r
anch
'
master' of
g
i
t
@git
.
gromac
s
.
or
g
:g
r
omacs
commit
|
commitdiff
|
tree
2009-11-11
P
e
ter Kass
o
n
Added -a
l
ign and -aligncenter o
p
tions for edit
c
onf
.
commit
|
commitdiff
|
tree
2009-11-09
P
e
ter
Kasson
Merg
e
branch 'master' o
f
git@git
.
gromacs
.
org:g
r
omac
s
commit
|
commitdiff
|
tree
2009-11-09
P
e
ter Kasson
Fix to change sequent
i
al
nu
m
bering i
n
genconf and resid
u
e
.
.
.
commit
|
commitdiff
|
tree
2009-11-09
Pete
r
K
a
sson
R
e
sidue numbering functionality has changed
.
Added
.
.
.
commit
|
commitdiff
|
tree
2009-11-08
Peter Kasson
Merge bran
c
h 'master' of g
i
t@git
.
gromacs
.
org:gromacs
commit
|
commitdiff
|
tree
2009-11-08
Peter
Kasson
Added code
t
o
restore
o
ld behavior of genconf -renumber
.
.
.
commit
|
commitdiff
|
tree
2009-11-05
Pete
r
Kasson
Modified genrestr to a
l
low restraining only pairs within
.
.
.
commit
|
commitdiff
|
tree
2009-10-12
kasson
Patch to
e
ns
u
re nonzero XTC in FA
H
CORE
.
commit
|
commitdiff
|
tree
2009-08-31
kasson
PK
continu
i
ng
merg
e
of to
o
ls
.
commit
|
commitdiff
|
tree
2009-08-30
kasson
T
o
o
l
mer
g
e
commit
|
commitdiff
|
tree
2009-08-30
kass
o
n
options for g_mindist and
g_order
commit
|
commitdiff
|
tree
2009-08-19
k
a
sson
PK added -permolec
u
le,
-
ra
d
i
al, and
-ob features
t
o
.
.
.
commit
|
commitdiff
|
tree
2009-08-11
k
a
sson
PK inserted check
i
n md
.
c to catc
h
NaN va
l
ues
i
n the
.
.
.
commit
|
commitdiff
|
tree
2009-07-28
P
et
e
r Kasson
P
K -sums
o
ption for g_den
s
m
a
p to pri
n
t 1D sum
s
.
commit
|
commitdiff
|
tree
2009-07-28
Peter Kasson
Merge branch 'maste
r
' of git
@
gi
t
.
gromacs
.
o
rg
:
gromacs
commit
|
commitdiff
|
tree
2009-07-28
Peter Kasson
PK
modification to allow text out
p
ut of de
n
s
i
ty ma
p
.
.
.
commit
|
commitdiff
|
tree
2009-07-27
P
ete
r
Kasson
PK
a
dde
d
extern C for rmpbc and a
t
om
p
rop
commit
|
commitdiff
|
tree
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