repo.or.cz
/
gromacs.git
/
search
commit
grep
author
committer
pickaxe
?
search:
re
summary
|
log
|
graphiclog1
|
graphiclog2
|
commit
|
commitdiff
|
tree
|
refs
|
edit
|
fork
first
·
prev
·
next
Cleaned up memory usage in gmx traj and trjconv
2017-05-09
Mark Abraham
Cleaned up m
e
m
ory
u
sage in gmx tr
a
j and trjconv
commit
|
commitdiff
|
tree
2017-04-17
Mark Abraha
m
Minor change to GPU compatib
i
lity reporti
n
g handlin
g
commit
|
commitdiff
|
tree
2017-04-17
Teemu
M
u
r
tola
Consistent approach for wh
o
l
e
-program tests
commit
|
commitdiff
|
tree
2017-03-31
Mar
k
A
b
raham
Merg
e
branch r
e
l
ease-2016
commit
|
commitdiff
|
tree
2017-03-22
Mark
Abraham
Add sect
i
on to user
g
uide
fo
r
m
a
n
aging
simulations
commit
|
commitdiff
|
tree
2017-03-17
M
.
Eric Irrgan
g
Add an
extra verbos
e
target fo
r
docs
commit
|
commitdiff
|
tree
2017-03-16
Szilár
d
Páll
Print code of unknown Ope
n
CL error
commit
|
commitdiff
|
tree
2017-03-14
Mark Abraham
Merge
b
ranch rele
a
se
-
2016
commit
|
commitdiff
|
tree
2017-03-14
Mark Abraham
B
u
mped version to
pr
e
pare for
n
ex
t
patch release
commit
|
commitdiff
|
tree
2017-03-13
Mark A
b
r
aham
Version 2016
.
3
commit
|
commitdiff
|
tree
2017-03-13
Mark Abraham
M
odernize write_inpfile
commit
|
commitdiff
|
tree
2017-03-13
Mark Abraham
Modern
i
ze read_inpfile
commit
|
commitdiff
|
tree
2017-03-13
Ak
e
Sand
g
ren
Fix tu
n
e_pm
e
det
e
ction of GPU s
u
pport
commit
|
commitdiff
|
tree
2017-03-13
Ak
e
Sa
n
d
g
ren
Fix spacing in tune
_
pme call to threa
d
-mpi
m
d
r
un
commit
|
commitdiff
|
tree
2017-03-09
Szilárd
P
áll
Fix mdr
u
n
hanging upon
e
x
it with sep PME ranks
commit
|
commitdiff
|
tree
2017-03-07
Mark Abrah
a
m
Fix m
i
nor issue
s
in g
m
x t
r
aj -av
-
a
f
commit
|
commitdiff
|
tree
2017-03-04
Teemu Murtola
Remove MDMo
d
ules
use fr
o
m
mdl
i
b
commit
|
commitdiff
|
tree
2017-03-04
David
van de
r
S
p
o
e
l
Remov
e
s
rogue printing to xvg file
i
n
gmx mindist
commit
|
commitdiff
|
tree
2017-03-04
Teemu Mur
t
ola
Split md mod
u
le
f
acets to
d
ifferent interfaces
commit
|
commitdiff
|
tree
2017-03-04
Mark Abraham
F
i
xes for
xl compilers 13
.
1
.
5 on Power8
commit
|
commitdiff
|
tree
2017-02-20
Mark Abraham
Ad
d
tests for old
gmx energ
y
function
a
lity
commit
|
commitdiff
|
tree
2017-02-17
Mark A
b
raham
Us
e
gmx::Mutex an
d
gm
x
::lock_gu
a
r
d
to fix some issue
s
commit
|
commitdiff
|
tree
2017-02-15
Mark Abraham
Merge b
r
anch release-
5
-1 into re
l
ease-2016
commit
|
commitdiff
|
tree
2017-02-14
Mark Abraham
Reduce co
m
pi
l
a
t
ion
c
o
u
p
ling
commit
|
commitdiff
|
tree
2017-02-10
M
ark Abra
h
am
C
o
rrected output
of
g
mx do_ds
s
p
-
sc
commit
|
commitdiff
|
tree
2017-02-09
T
e
emu Murtola
Multi-r
a
nk thread
affini
t
y tests
commit
|
commitdiff
|
tree
2017-02-09
Mark Abraham
Comple
t
e the remov
a
l
o
f
state
f
ul RN
G
commit
|
commitdiff
|
tree
2017-02-09
M
ark A
b
raham
Imp
r
oved s
t
ate_chan
g
e_natoms and used i
t
mo
r
e
commit
|
commitdiff
|
tree
2017-02-09
Tee
m
u Murtola
Document key-value tree tr
a
nsforms and improve
c
hecks
commit
|
commitdiff
|
tree
2017-02-08
Mark Abraham
Extend s
e
rial
i
zatio
n
to gmx
_
i
n
t64_t
commit
|
commitdiff
|
tree
2017-02-08
Teemu Murtola
G
ener
i
c KeyV
a
lueTree broadcast
commit
|
commitdiff
|
tree
2017-02-08
Teemu
Murtol
a
G
ene
r
ic gm
x
check impl
e
men
t
ation with K
e
y
V
alueTree
commit
|
commitdiff
|
tree
2017-02-08
T
e
emu Murtola
Generic gmx dump implem
e
ntation for KeyVa
l
u
e
Tree
commit
|
commitdiff
|
tree
2017-02-08
Tee
m
u
Murtola
Generic
t
p
r handling
f
or
electric field
commit
|
commitdiff
|
tree
2017-02-08
Aleksei Iupinov
P
ME f
o
rce gathering tests
commit
|
commitdiff
|
tree
2017-02-08
Aleksei Iupinov
Fix invalid triclinic box in
t
he PME test data
commit
|
commitdiff
|
tree
2017-02-08
Mark Abr
a
ham
Give
M
DMod
u
les
r
esponsibility for option handling
commit
|
commitdiff
|
tree
2017-02-07
Vedran
Miletić
D
o
cum
e
nt running Clang static analy
z
e
r
m
anually
commit
|
commitdiff
|
tree
2017-02-07
Mark
A
braham
Merge branch release-20
1
6
commit
|
commitdiff
|
tree
2017-02-07
Mark Abra
h
am
Bump
e
d version to prepare for next
p
a
tch
rele
a
se
commit
|
commitdiff
|
tree
2017-02-07
Mark A
b
raham
Version
2016
.
2
commit
|
commitdiff
|
tree
2017-02-07
Berk Hess
A
d
d mdp op
t
ion
c
heck with decoupl
e
d
modes
commit
|
commitdiff
|
tree
2017-02-05
Mark Abraham
Me
r
ge branch
r
e
l
ease-5-1 into
r
e
lea
s
e-2016
commit
|
commitdiff
|
tree
2017-02-03
Mark Abraham
Remove t
y
pe
d
ef stru
c
t i
n
some m
d
t
y
pes fil
e
s
commit
|
commitdiff
|
tree
2017-01-31
Ma
r
k
Abrah
a
m
Me
r
g
e
branch release-5-1
into rel
e
ase-2
0
1
6
commit
|
commitdiff
|
tree
2017-01-24
Aleksei Iupinov
PME spline c
o
mputation and charge sprea
d
ing tests
commit
|
commitdiff
|
tree
2017-01-24
Sz
i
l
árd Páll
R
e
m
ove unused argument
i
n
GPU kernels
commit
|
commitdiff
|
tree
2017-01-24
Aleksei I
u
pinov
A
dd cons
t
qualifier to some
P
ME spread argu
m
e
nts
commit
|
commitdiff
|
tree
2017-01-23
Ma
r
k Abrah
a
m
Stopped header files inc
l
u
d
ing state
.
h
commit
|
commitdiff
|
tree
2017-01-23
David van der Spoel
A
dded
reference f
o
r dihedral f
u
nc
t
ion in OPLS
.
commit
|
commitdiff
|
tree
2017-01-22
Mar
k
A
b
raham
Fixed gm
x
rmsf -q -
o
q
.
commit
|
commitdiff
|
tree
2017-01-21
Ma
r
k Abraham
Remove
d
i
n
it_state
commit
|
commitdiff
|
tree
2017-01-20
Berk Hess
Disa
l
low over
w
riting of dihedral type 9
commit
|
commitdiff
|
tree
2017-01-19
A
l
eksei Iup
i
n
o
v
PME B-Spline
m
oduli comput
a
t
io
n
unit tes
t
commit
|
commitdiff
|
tree
2017-01-19
Ber
k
Hess
Fix PM
E
orde
r
and g
r
i
d
s
ize c
h
ecks
commit
|
commitdiff
|
tree
2017-01-18
Roland Sc
h
ulz
Add AlignedArray
commit
|
commitdiff
|
tree
2017-01-14
Mark Abra
h
am
Merg
e
br
a
n
c
h release-2
0
1
6
commit
|
commitdiff
|
tree
2017-01-06
Mark
Abra
h
am
D
ocumen
t
ISerializer class
commit
|
commitdiff
|
tree
2017-01-05
Rolan
d
Schulz
Fix
u
nitialized mem
o
ry acces
s
commit
|
commitdiff
|
tree
2017-01-04
Mark
Abraham
Stop
t
rying to use objdump --reloc on Mac
commit
|
commitdiff
|
tree
2017-01-04
Mark Abraham
Fi
x
docume
n
tat
i
on of Opt
i
o
nsVisitor
commit
|
commitdiff
|
tree
2017-01-03
Ma
r
k Abraham
Merg
e
b
ranch release-5-1 in
t
o
release-2016
commit
|
commitdiff
|
tree
2016-12-20
Mark Abraham
Corrected documentation
about eigenvalue handling
commit
|
commitdiff
|
tree
2016-12-20
Mark Abr
a
ham
S
anitize
some include headers
commit
|
commitdiff
|
tree
2016-12-20
Mark Abraham
Mer
g
e
b
ranch release-2016
commit
|
commitdiff
|
tree
2016-12-10
T
eemu Mu
r
to
l
a
Build sc
r
i
pts for
i
mpr
o
ved relea
s
e workflow
commit
|
commitdiff
|
tree
2016-12-09
Mark Abraha
m
Remove nxfr
a
m
e
from t_trxstatus
commit
|
commitdiff
|
tree
2016-12-09
Szil
á
rd Páll
Turn off h
w
loc support when
static li
b
found
commit
|
commitdiff
|
tree
2016-12-08
Berk Hess
Made mdrun -pforce termina
t
e with non
-
f
i
nite for
c
e
s
commit
|
commitdiff
|
tree
2016-12-08
Teemu
Murtola
Fix possible
m
emory error with
l
ong
selec
t
i
o
n
s
commit
|
commitdiff
|
tree
2016-12-08
Mark Abraham
C
onsolidate files
supp
o
rting TNG
f
i
le I/O
commit
|
commitdiff
|
tree
2016-12-07
Mark Abr
a
h
am
Merge branch releas
e
-201
6
commit
|
commitdiff
|
tree
2016-12-07
David van der Spoel
Cou
p
le
of new
q
uotes
commit
|
commitdiff
|
tree
2016-12-07
Teemu M
u
rtola
F
i
x use of p
o
sition vari
a
bles
w
ith plu
s
/merge
commit
|
commitdiff
|
tree
2016-12-07
M
ark
A
brah
a
m
Fix memory
h
a
nd
l
ing in gmx
dump of TNG files
commit
|
commitdiff
|
tree
2016-12-05
Mark Abraham
R
emov
e
u
n
d
u
e
n
a
rrowing
o
f integ
e
r in TNG read
i
n
g
commit
|
commitdiff
|
tree
2016-12-01
Mar
k
Abraham
Fix minor trjco
n
v bug
commit
|
commitdiff
|
tree
2016-11-24
B
erk Hes
s
Change spline moduli calculation to
double
commit
|
commitdiff
|
tree
2016-11-16
C
a
rsten K
u
tzner
I
ncreased the defau
l
t reset
s
tep
to
1500 in gmx tune_pme
commit
|
commitdiff
|
tree
2016-11-16
M
a
r
k
Abraham
Remove un
i
mplem
e
nted gmx trjcat
-vel
commit
|
commitdiff
|
tree
2016-11-08
D
an Horák
F
i
x
x8
6
condi
t
ional
commit
|
commitdiff
|
tree
2016-11-01
Aleksei Iupinov
Rem
o
ve
imatrix type a
n
d relate
d
unused/erroneo
u
s cod
e
commit
|
commitdiff
|
tree
2016-10-31
Ma
r
k Abr
a
ha
m
Merg
e
br
a
nch release-201
6
commit
|
commitdiff
|
tree
2016-10-31
Mar
k
A
b
raham
M
erge bra
n
ch rel
e
a
se
-
20
1
6
commit
|
commitdiff
|
tree
2016-10-28
Mark Abr
a
ham
Bump
e
d version to prepare for
next patch release
commit
|
commitdiff
|
tree
2016-10-28
Mar
k
A
b
ra
h
am
Versio
n
2016
.
1
commit
|
commitdiff
|
tree
2016-10-28
B
e
rk
Hess
DLB can now turn off
,
w
h
en slower
commit
|
commitdiff
|
tree
2016-10-28
Szilárd Páll
GPU-related additi
o
n
s
t
o the install/us
e
r guide
commit
|
commitdiff
|
tree
2016-10-28
Berk Hes
s
Fix DLB timing with
CUDA and
Op
e
n
C
L
commit
|
commitdiff
|
tree
2016-10-27
Sz
i
lárd Páll
Ma
k
e -cl-f
a
st-rela
x
ed-m
a
th d
e
fault
commit
|
commitdiff
|
tree
2016-10-21
Mar
k
A
braham
Update in
s
tall gu
i
de
commit
|
commitdiff
|
tree
2016-10-21
M
a
rk Abraham
Update cppcheck support to 1
.
76
.
1
commit
|
commitdiff
|
tree
2016-10-19
Te
e
mu Murtol
a
Se
r
ia
l
ization suppo
r
t
for KeyValue
T
re
e
commit
|
commitdiff
|
tree
2016-10-19
M
ark Ab
r
aham
U
p
g
r
ade cove
r
age matrix
.
commit
|
commitdiff
|
tree
2016-10-18
Mark Abraham
Fix SIMD suggestion f
o
r VMX
commit
|
commitdiff
|
tree
2016-10-17
Erik
Lindahl
New classes for splin
e
inter
p
olation ta
b
les
commit
|
commitdiff
|
tree
2016-10-16
Teemu Mur
t
ola
Improved
error handling for KeyV
a
l
u
eTree operat
i
o
n
s
commit
|
commitdiff
|
tree
2016-10-14
T
eemu Murtola
U
se gm
x
_mt
o
p_t
in selectio
n
s
,
part 2
commit
|
commitdiff
|
tree
2016-10-13
Teem
u
M
urto
l
a
Ad
d
b
ack-mapping
to Key
V
alueTreeTran
s
form
commit
|
commitdiff
|
tree
2016-10-13
Te
e
m
u Murtol
a
Update bund
l
ed T
N
G
commit
|
commitdiff
|
tree
next