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Preliminary clean up of NVML code
2016-09-12
Mark Abra
h
am
P
r
eliminary clean up of NVML code
commit
|
commitdiff
|
tree
2016-09-12
Berk
H
ess
Add const to
t
hread-MPI functions
commit
|
commitdiff
|
tree
2016-09-12
Teemu Murtola
Fix vario
u
s memory leaks
commit
|
commitdiff
|
tree
2016-07-31
James Graham
Avoid b
l
ank line i
n
writing index file
commit
|
commitdiff
|
tree
2016-07-30
Roland Sch
u
l
z
Upd
a
te GCC versi
o
n for
r
efere
n
ce build
commit
|
commitdiff
|
tree
2016-07-30
Ve
d
ran Mile
t
ić
D
ocum
e
nt gmx
_
cgso
r
t_t and gmx_domdec_sort_t struct
s
commit
|
commitdiff
|
tree
2016-07-09
Erik Lin
d
ahl
P
r
e
v
e
nt
f
ragile use cases
o
f checkpoint ap
p
en
d
ing
commit
|
commitdiff
|
tree
2016-07-08
Erik Li
n
da
h
l
Update affinity checking for
Intel compiler
commit
|
commitdiff
|
tree
2016-07-08
Erik Li
n
dahl
Work arou
n
d co
m
p
iler iss
u
e
w
ith
r
a
n
dom test
commit
|
commitdiff
|
tree
2016-07-08
Szilárd
P
á
ll
Add PDF
metada
t
a to
t
he manual
commit
|
commitdiff
|
tree
2016-07-07
E
rik Lindahl
Reduce hwl
o
c & cpuid te
s
t requiremen
t
s
commit
|
commitdiff
|
tree
2016-07-07
Teemu Murtola
Change
h
andling for missin
g
relen
g
docs
commit
|
commitdiff
|
tree
2016-07-07
Szilár
d
Páll
Ad
d
user guide info
o
n CUDA application clocks
commit
|
commitdiff
|
tree
2016-07-07
Ma
r
k A
b
r
a
ham
Fix build i
f
libcuda is
f
ound b
u
t
n
v
cc is
not
commit
|
commitdiff
|
tree
2016-06-07
Semen
Yesylevskyy
Added manual sec
t
io
n
about emb
e
dding
prote
i
ns to membranes
.
commit
|
commitdiff
|
tree
2016-06-05
Szilárd Páll
A
d
d
s
up
p
o
rt for CUDA C
C
6
.
0/6
.
1
commit
|
commitdiff
|
tree
2016-06-03
Berk Hess
Handl
e
partial
l
y frozen and c
o
n
s
t
r
ained
a
toms
commit
|
commitdiff
|
tree
2016-06-02
Szilárd Páll
A
dd e
n
v
.
var
.
t
o
enab
l
e OpenCL cac
h
ing
commit
|
commitdiff
|
tree
2016-06-02
Szilá
r
d Páll
Fix OpenC
L
b
i
n
ary c
a
ch
e
f
ile nam
e
generation
commit
|
commitdiff
|
tree
2016-06-02
Roland
S
c
h
ulz
Fix ICC 16u3 build
commit
|
commitdiff
|
tree
2016-06-02
Patri
c
k
W
elche
E
n
sure
IMD include
de
p
endencies wor
k
commit
|
commitdiff
|
tree
2016-05-29
Ma
r
k Abraham
Sim
p
l
i
fied and updated OpenCL compilation
commit
|
commitdiff
|
tree
2016-05-23
Be
r
k
H
e
ss
Fix bug
in
v
-
r
escale
t
h
ermostat
& replica
ex
c
hange
commit
|
commitdiff
|
tree
2016-05-10
E
r
ik Lind
a
hl
Fixed large fi
l
e issue
on
3
2
-
bit platforms
commit
|
commitdiff
|
tree
2016-05-08
B
erk
Hess
Update mdrun terminat
i
on info
commit
|
commitdiff
|
tree
2016-04-03
Berk H
e
ss
Co
r
rect nrdf for 1
D
/
2
D systems
commit
|
commitdiff
|
tree
2015-12-24
Er
i
k Lindahl
Extended
SIMD,
implemen
t
ation for IBM Power7/8 VSX
commit
|
commitdiff
|
tree
2015-12-21
Erik L
i
nda
h
l
Extended SIMD, im
p
lement
a
tion f
o
r BlueGene
/
Q
commit
|
commitdiff
|
tree
2015-12-21
Erik Lindahl
Extended SIMD implementation f
o
r 256
-
bi
t
AVX and AVX2
commit
|
commitdiff
|
tree
2015-12-16
Erik Lindahl
Next
-
generation SIMD module, referenc
e
imple
m
entation
commit
|
commitdiff
|
tree
2015-10-30
Erik Li
n
dahl
Br
e
a
k depe
n
d
enc
e
of
group kernels on simd mo
d
ule
commit
|
commitdiff
|
tree
2015-09-30
R
olan
d
Schulz
R
e
quire C++1
1
commit
|
commitdiff
|
tree
2015-08-13
Mark
Abrah
a
m
Re-enable multi-GP
U
suppor
t
in OpenCL for thread M
P
I
commit
|
commitdiff
|
tree
2015-08-05
E
rik Lindahl
Fix PGI compi
l
er flag
commit
|
commitdiff
|
tree
2015-07-27
Erik
Lindahl
Move
d
additional g
m
xlib sou
r
ces to C++
commit
|
commitdiff
|
tree
2015-07-26
Mark Abraham
Convert som
e
m
d
run utility cod
e
to C++
commit
|
commitdiff
|
tree
2015-07-26
E
r
ik Linda
h
l
M
e
r
g
e branch r
e
lea
s
e-5-1
commit
|
commitdiff
|
tree
2015-07-07
Erik Lin
d
ahl
Move QMM
M
sou
r
c
e to C++
commit
|
commitdiff
|
tree
2015-07-05
Berk Hess
F
i
x
D
D
D
L
B sta
t
e issue
commit
|
commitdiff
|
tree
2015-06-27
E
r
i
k
L
i
ndahl
F
i
x s
i
ng
l
e-prec
.
so
f
tcore issue in 4
.
6 branch
commit
|
commitdiff
|
tree
2015-02-20
Erik Lin
d
ahl
Famous quote from
Colleen McC
u
llough
commit
|
commitdiff
|
tree
2015-02-20
Erik Li
n
dahl
A
d
ded tw
o
pop-culture quo
t
es
f
r
o
m
And
y
Warhol
.
commit
|
commitdiff
|
tree
2014-09-20
Erik Lind
a
hl
Fix R
e
lWithDebIn
f
o name bugs, and us
e
full opt
i
mization
.
commit
|
commitdiff
|
tree
2014-09-02
Erik
Lindahl
Fixed
string var expansi
o
n in CMake
d
ue t
o
CMP
0
0
5
3
commit
|
commitdiff
|
tree
2014-08-10
Er
i
k
L
in
d
ahl
Make i
n
ternal BLAS/LAPACK messages less noisy
commit
|
commitdiff
|
tree
2014-07-28
Rol
a
n
d
S
chulz
Add unit test for ra
n
dom/T
h
reefry
commit
|
commitdiff
|
tree
2014-07-27
Erik
L
indahl
Fix selection o
f
x
t
c groups no
t
sta
r
ting at index 0
commit
|
commitdiff
|
tree
2014-07-11
Erik Lind
a
h
l
Make AV
X
2 c
h
e
c
k more robust
commit
|
commitdiff
|
tree
2014-06-24
Erik Lindahl
Fixed
rec
e
nt bug wit
h
disp
.
corr
.
an
d
vdwty
p
e=shift
commit
|
commitdiff
|
tree
2014-06-23
Erik Lindahl
Enable terminu
s
-spe
c
ifi
c
atom transla
t
ion
commit
|
commitdiff
|
tree
2014-06-22
Erik Lindahl
Make log file option
list
i
ng
s
imilar
t
o mdp names
commit
|
commitdiff
|
tree
2014-06-21
Eri
k
L
i
ndahl
Make sure masses a
r
e c
o
pied from termini database
s
commit
|
commitdiff
|
tree
2014-03-31
Teemu
M
urtola
Move s
o
m
e
math headers away from legacyh
e
aders/
commit
|
commitdiff
|
tree
2014-03-16
Erik Lin
d
ahl
Use a constant instead of sizeof(int) for
S
S
E2 immedia
t
e
.
.
.
commit
|
commitdiff
|
tree
2014-02-01
Erik Lindahl
Us
e
pseudo-random instead of
r
andom streams to intial
i
ze
.
.
.
commit
|
commitdiff
|
tree
2013-01-17
Rol
a
nd Schulz
Rem
o
ve
u
nnecessary ICC flags affecting performan
c
e
commit
|
commitdiff
|
tree
2013-01-10
Erik Linda
h
l
Fixes SSE/AVX co
m
p
i
lation under Win
d
ows
commit
|
commitdiff
|
tree
2013-01-09
Er
i
k Lindahl
Adde
d
work-around for
gcc bug in AVX intr
i
nsincs formal
.
.
.
commit
|
commitdiff
|
tree
2012-12-30
Erik Li
n
dahl
Fixe
d
GM
X
R
C
s
o we are
n
ot poll
u
ting
stand
a
rd shell
.
.
.
commit
|
commitdiff
|
tree
2012-12-27
Erik Lindahl
F
i
xe
d
error
message for
zwitterion resi
d
ues
commit
|
commitdiff
|
tree
2012-12-20
Erik Lindahl
Fixed AVX256 double-preci
s
ion ke
r
n
e
l
s for
gc
c
commit
|
commitdiff
|
tree
2012-11-22
Erik Li
n
dahl
F
i
x
for
ic
c
13
optimization-rel
a
ted issue and T
I
P4P
.
.
.
commit
|
commitdiff
|
tree
2012-11-22
E
rik Lindahl
Imple
m
ent
e
d RMS-b
a
sed forc
e
t
olerance in gmxche
c
k
commit
|
commitdiff
|
tree
2012-11-22
Er
i
k Lin
d
ahl
Fixed LJ-14 error in free ener
g
y
commit
|
commitdiff
|
tree
2012-11-09
E
r
ik Lindahl
Removed old
(n
o
w
unused)
b
lue
g
e
n
e
kernels
.
commit
|
commitdiff
|
tree
2012-11-09
Eri
k
Lindahl
R
e
mov
e
d
unus
e
d
old kernel generator
commit
|
commitdiff
|
tree
2012-11-09
Erik
L
indah
l
R
e
m
o
val of stale Fortran/Power6 ke
r
n
e
ls
commit
|
commitdiff
|
tree
2012-11-09
Erik Lindahl
Removal
o
f stale Fort
r
an
k
ernels
commit
|
commitdiff
|
tree
2012-11-08
E
rik Linda
h
l
Fixed bug in the new swit
c
h-modified inte
r
actions in
.
.
.
commit
|
commitdiff
|
tree
2012-11-08
Er
i
k Lindahl
Allow rcou
l
omb=rli
s
tlo
n
g
f
or PME
with nstcalc
l
r=
1
commit
|
commitdiff
|
tree
2012-06-21
E
r
ik Lindah
l
Fixed gcc
inline a
s
sembl
y
issue with PIC and ol
d
er
.
.
.
commit
|
commitdiff
|
tree
2012-06-16
Erik Lindahl
New CP
U
d
e
tect
i
on & AVX/SSE code
,
removed
r
aw
a
ssembly
.
.
.
commit
|
commitdiff
|
tree
2011-09-13
Erik Lindahl
Intr
o
duced diff
e
rent options
fo
r
pdb2gmx ter
m
i
ni introductio
.
.
.
commit
|
commitdiff
|
tree
2011-09-13
Erik Lindahl
Fixed inc
o
r
rection AmberGS force field
(
redmine #72
8
)
commit
|
commitdiff
|
tree
2011-05-05
Erik Linda
h
l
Merge b
r
a
nch 'release-4-5-pa
t
ches' of git
.
gr
o
macs
.
org
.
.
.
commit
|
commitdiff
|
tree
2011-05-05
Erik Lindahl
Upda
t
e doc to clarify
t
hat
Amber
n
u
c
leic pa
r
ams are
.
.
.
commit
|
commitdiff
|
tree
2011-05-05
Erik L
i
ndahl
Merge
bra
n
ch 'ma
s
t
e
r' of
gi
t
.
gro
m
acs
.
org:gromacs
commit
|
commitdiff
|
tree
2011-05-05
Erik L
i
ndahl
Update doc to cl
a
rify th
a
t Am
b
er nucleic params
are
.
.
.
commit
|
commitdiff
|
tree
2011-01-30
Er
i
k Lindahl
Improved PB
C
handlin
g
f
or lar
g
e molecules du
r
ing cluster
P
BC
commit
|
commitdiff
|
tree
2011-01-30
Erik
Lindahl
Fi
x
ed the
pbc clust
e
r option
of trjco
n
v by switch
i
ng
.
.
.
commit
|
commitdiff
|
tree
2010-10-09
Erik Li
n
dahl
Merge branch '
r
elease-4-5-patches' of git
.
g
romacs
.
org
.
.
.
commit
|
commitdiff
|
tree
2010-10-09
E
r
i
k
Lindahl
F
ixed uninitialized variable warning in grompp
.
c
commit
|
commitdiff
|
tree
2010-09-01
Erik Linda
h
l
Removed lots of
u
nneces
s
ary messages to stdout from
.
.
.
commit
|
commitdiff
|
tree
2010-09-01
Erik Li
n
dahl
A
dde
d
Gerrit
to the list of authors
.
Sorry fo
r
forg
e
ttin
g
.
.
.
commit
|
commitdiff
|
tree
2010-08-31
Erik L
i
ndahl
Made the options prog
r
am for
t
he la
t
e
x
manual compil
e
.
.
.
commit
|
commitdiff
|
tree
2010-08-31
Eri
k
Lindahl
Fixed ty
p
o in src/contri
b
/Makefile
.
am
commit
|
commitdiff
|
tree
2010-08-31
Erik Lindah
l
Fi
x
ed incorrect call
t
o g
m
x_fi
n
alize() in gmx_pme_erro
r
()
commit
|
commitdiff
|
tree
2010-08-31
Erik Lindahl
Added
f
i
n
al
n
ewline to a
v
oid
compiler wa
r
ning
in sfa
c
tor
.
h
commit
|
commitdiff
|
tree
2010-08-31
Erik Lindahl
Mer
g
e branch 'r
e
l
ease-4-5-patches'
of
g
it
.
g
romacs
.
org
.
.
.
commit
|
commitdiff
|
tree
2010-08-31
Erik Li
n
dahl
Added Cpack support
commit
|
commitdiff
|
tree
2010-08-31
Erik Lindahl
Added la
b
el w
r
iting capability to
e
dit
c
o
n
f
when used
.
.
.
commit
|
commitdiff
|
tree
2010-08-31
Erik Li
n
d
ah
l
Added check
f
or <2 f
r
ames
w
hen autocorrelation is req
u
ested
.
.
.
commit
|
commitdiff
|
tree
2010-08-31
Erik Lindahl
M
oved b
u
ggy an
d
unsupported g_sd
f
to contrib directory
.
.
.
commit
|
commitdiff
|
tree
2010-08-30
Erik
L
indah
l
I
m
p
r
oved han
d
ling of inc
l
ude paths
i
n gmxcpp from Teem
u
commit
|
commitdiff
|
tree
2010-08-27
Er
i
k Lin
d
ahl
Merge
b
ranch 'release-4-5
-
patches'
commit
|
commitdiff
|
tree
2010-08-27
Erik Lindahl
Added longer list of authors
.
.
.
commit
|
commitdiff
|
tree
2010-08-27
Erik Lindahl
Mer
g
e branch 'rel
e
a
s
e-4-5-pat
c
hes' of git
.
gr
o
m
a
cs
.
org
.
.
.
commit
|
commitdiff
|
tree
2010-08-27
Erik Lindahl
A
d
ded check for SSE2 support to use ge
n
eralized bo
r
n
.
.
.
commit
|
commitdiff
|
tree
2010-08-27
Erik Lindahl
Re
s
olved merge
c
onflict in gmx_membed
.
c
commit
|
commitdiff
|
tree
2010-08-27
Erik Lindahl
Merge branch 'rele
a
s
e
-4-5-p
a
tc
h
e
s' of git
.
gromac
s
.
org
.
.
.
commit
|
commitdiff
|
tree
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