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
Use std::vector in nbnxn_search_t
2018-05-22
B
erk Hess
Use
std:
:
vect
o
r in nbnxn_
s
e
arch
_
t
commit
|
commitdiff
|
tree
2018-05-22
Berk Hess
Use
s
td::v
e
c
tor in nbnxn_grid
_
t
commit
|
commitdiff
|
tree
2018-05-22
Kevin Boyd
Cosm
e
tic docume
n
t
at
i
on changes
commit
|
commitdiff
|
tree
2018-05-22
K
e
vin
B
o
y
d
M
inor fixes to
m
drun performance docum
e
ntation
commit
|
commitdiff
|
tree
2018-05-18
A
l
eksei
I
upinov
prepareGpuKer
n
elArguments(
)
a
n
d la
u
nchGpuKernel() are
.
.
.
commit
|
commitdiff
|
tree
2018-05-17
Berk Hess
Spli
t
off domdec
di
s
tribution and cellsizes
commit
|
commitdiff
|
tree
2018-05-17
Ber
k
H
e
ss
Split atom redis
t
ribution off from domdec
.
cpp
commit
|
commitdiff
|
tree
2018-05-17
Berk
H
e
ss
Remo
v
e commrec from
set_ddbox
(
)
commit
|
commitdiff
|
tree
2018-05-15
Roland Schulz
U
s
e same OpenCL kernel for dif
f
erent
Ve
n
do
r
s
commit
|
commitdiff
|
tree
2018-05-10
C
a
rsten Kut
z
n
e
r
Introduce help
e
r classes for fo
r
c
e
pro
v
i
d
er input and
.
.
.
commit
|
commitdiff
|
tree
2018-05-04
Paul
B
auer
Fi
x
m
d
-
c
pi -noappend
commit
|
commitdiff
|
tree
2018-05-04
Mark
A
bra
h
am
Merge "
M
erge br
a
nch relea
s
e-2018"
commit
|
commitdiff
|
tree
2018-05-04
M
a
rk
A
b
r
ah
a
m
Mo
r
e const correctness
commit
|
commitdiff
|
tree
2018-05-03
Mar
k
Abraham
M
e
r
ge b
r
anch relea
s
e
-2018
commit
|
commitdiff
|
tree
2018-05-02
Roland Schulz
Enable uncrustify for
O
p
enCL
commit
|
commitdiff
|
tree
2018-05-02
Roland Schulz
Support 4 sized cluster
for
GPU NBL search
commit
|
commitdiff
|
tree
2018-04-27
Berk Hess
Remove p
u
ll MPI
code duplication
commit
|
commitdiff
|
tree
2018-04-26
Paul Bauer
R
eo
r
ganize files
for r
e
f
e
rence manual
commit
|
commitdiff
|
tree
2018-04-26
P
aul Bauer
Split up analysis chapt
e
r in reference manual
commit
|
commitdiff
|
tree
2018-04-26
Paul Bauer
Sp
l
i
t
up
s
pecial topics secti
o
n in ma
n
ual
commit
|
commitdiff
|
tree
2018-04-25
P
a
ul
Bauer
Add page bre
a
ks
in reference manual
commit
|
commitdiff
|
tree
2018-04-25
P
a
ul Baue
r
Split up Interactio
n
funct
i
ons m
a
nual page
commit
|
commitdiff
|
tree
2018-04-25
Mar
k
Abr
a
h
a
m
R
efactor SD update
commit
|
commitdiff
|
tree
2018-04-25
Paul Bauer
Change image co
n
version to only be
b
uild once
commit
|
commitdiff
|
tree
2018-04-23
Aleks
e
i
Iupino
v
Devi
c
eBuf
f
er headers are added
commit
|
commitdiff
|
tree
2018-04-23
Szilárd Páll
Fix icc warnin
g
in post-subm
i
t
commit
|
commitdiff
|
tree
2018-04-21
Szilárd
Pá
l
l
Add post-submit w
i
th ARM HP
C
Toolchain
commit
|
commitdiff
|
tree
2018-04-21
Sz
i
lárd P
á
ll
Tweak
P
ME
r
un mode chec
k
s
commit
|
commitdiff
|
tree
2018-04-21
Pa
u
l Ba
u
er
Convert manual from LaT
e
X to Markup
commit
|
commitdiff
|
tree
2018-04-21
Paul B
a
uer
Secon
d
change
tracking co
m
mit
commit
|
commitdiff
|
tree
2018-04-21
Paul Bauer
Intermediate co
m
mit
t
o tra
c
k ch
a
nges to manu
a
l
commit
|
commitdiff
|
tree
2018-04-17
Viveca
Lindahl
Disallow -s
k
ip
values <=
0 for
g
mx
t
rjco
n
v
.
commit
|
commitdiff
|
tree
2018-04-17
Paul Bauer
Fix
l
egacy topo
l
ogy memory error
commit
|
commitdiff
|
tree
2018-04-17
Mark
A
br
a
ham
Shif
t
per-step c
o
nt
r
ol logic to do_md
commit
|
commitdiff
|
tree
2018-04-17
Mark Abraham
Break apart u
p
dat
e
_
co
n
straints
commit
|
commitdiff
|
tree
2018-04-16
Szil
á
rd Páll
Add post-sub
m
it
t
est with hwloc off
commit
|
commitdiff
|
tree
2018-04-16
B
e
rk H
e
ss
Move natoms_mol o
u
t of gmx_mo
l
block_t
commit
|
commitdiff
|
tree
2018-04-16
Ma
r
k Abraham
Updated
mdrun
c
omparis
o
n inf
r
astruc
t
u
r
e
commit
|
commitdiff
|
tree
2018-04-13
Mark Abraham
Clean u
p
co
n
str
a
ints code
commit
|
commitdiff
|
tree
2018-04-12
Mark Ab
r
aham
R
e
move use o
f
where(), if DEBUG etc
.
commit
|
commitdiff
|
tree
2018-04-12
Mark Abraham
Reorganize ener
g
y evaluation for EM
commit
|
commitdiff
|
tree
2018-04-10
A
l
eksei Iupinov
Prevent Op
e
nC
L
t
i
m
ing me
m
o
r
y
leak
commit
|
commitdiff
|
tree
2018-04-09
Berk Hess
Con
v
ert gmx_molblock_t to C++
commit
|
commitdiff
|
tree
2018-04-05
Mark Abr
a
ham
S
i
mplified handling of s
i
mulation runners
commit
|
commitdiff
|
tree
2018-04-05
M
a
rk Abr
a
ham
Creat
e
gro
m
acs/mdrun module an
d
m
o
ve
code th
e
re
commit
|
commitdiff
|
tree
2018-04-05
S
z
ilárd Páll
R
efactor cj p
r
elo
a
d in the nonbonded Ope
n
CL k
e
rnels
commit
|
commitdiff
|
tree
2018-04-04
Mar
k
A
braham
Qui
e
t checkpoint reading
commit
|
commitdiff
|
tree
2018-04-04
Pasc
a
l Merz
Move checkNumberO
f
B
ondedI
n
t
era
c
tions
commit
|
commitdiff
|
tree
2018-04-03
Berk Hess
Convert gmx_
m
top_t
t
o C++
commit
|
commitdiff
|
tree
2018-04-03
Mark A
b
raham
R
e
mo
v
e leftove
r
ment
i
on
of
twin-range sche
m
e
commit
|
commitdiff
|
tree
2018-04-03
Mark Abraham
Merge "Me
r
ge branch re
l
eas
e
-20
1
8"
commit
|
commitdiff
|
tree
2018-03-29
Be
r
k
H
e
s
s
Move file openin
g
o
u
t of in
i
t
_pull()
commit
|
commitdiff
|
tree
2018-03-29
Szilárd Páll
Twea
k
/enable icc 18 post-s
u
bmit tests
commit
|
commitdiff
|
tree
2018-03-29
Mag
n
us L
u
ndborg
Improved
c
heck of if only forces are computed in do
_
pairs()
commit
|
commitdiff
|
tree
2018-03-29
Pa
u
l Bauer
F
ix cmake Sph
i
nx dete
c
t
i
on for v
e
rsions >1
.
6
.
4
commit
|
commitdiff
|
tree
2018-03-29
S
zilárd Páll
Swi
t
ch CU
D
A 9
.
0/gcc 5 test to CUDA 9
.
1/gcc 6
commit
|
commitdiff
|
tree
2018-03-29
Berk Hes
s
Modulari
z
e pull_coord_
w
ork_t
commit
|
commitdiff
|
tree
2018-03-28
Mark Abraha
m
F
ree mor
e
memory
in grompp and mdrun
commit
|
commitdiff
|
tree
2018-03-28
B
e
r
k Hess
R
e
move
m
o
l
s
from gmx_mtop_t
commit
|
commitdiff
|
tree
2018-03-28
Mark
Abraha
m
Merge bran
c
h re
l
ease-
2
018
commit
|
commitdiff
|
tree
2018-03-27
Ma
r
k
Abraham
C
l
arified md
p
options relating t
o
bonds
commit
|
commitdiff
|
tree
2018-03-27
Mark
Abraham
More gc
c
-8 fixes f
o
r POWER
commit
|
commitdiff
|
tree
2018-03-21
Dav
i
d va
n
de
r
Spoel
Renamed en
t
ropy
.
* to thermochemistry
.
*
commit
|
commitdiff
|
tree
2018-03-21
Mark Abrah
a
m
Version 2018
.
1
commit
|
commitdiff
|
tree
2018-03-21
Mar
k
Abraha
m
Merge "Merge branch rel
e
ase-2016
i
nto release-
2
018
.
.
.
commit
|
commitdiff
|
tree
2018-03-21
Mark Abraham
Upd
a
te re
l
e
a
se note
s
for 2018
.
1
commit
|
commitdiff
|
tree
2018-03-20
Mark A
b
r
aham
Merg
e
branch
release-20
1
6 into
release-2018
commit
|
commitdiff
|
tree
2018-03-20
Mark Ab
r
aham
Upd
a
t
e
use of g
p
u_i
d
in Jenkins
commit
|
commitdiff
|
tree
2018-03-20
Be
r
k Hess
Disal
l
ow single simulation with mul
t
isim
commit
|
commitdiff
|
tree
2018-03-20
Mark Abraham
Update use
o
f
gpu_id
in Jenkins
commit
|
commitdiff
|
tree
2018-03-20
M
ark Abraham
Upda
t
e
u
se of gpu_id in Je
n
kins
commit
|
commitdiff
|
tree
2018-03-20
Mark Abr
a
h
a
m
Ad
d
helper function to make a vector from an Arr
a
y
R
e
f
commit
|
commitdiff
|
tree
2018-03-19
Mark
A
br
a
ham
F
ix VSX S
I
MD with
g
cc 8
commit
|
commitdiff
|
tree
2018-03-16
Paul Baue
r
Only
f
ree top
o
logy when allocated
commit
|
commitdiff
|
tree
2018-03-16
Berk Hes
s
Correct PMF
sign
e
rr
o
r in AWH
b
ias sharing
commit
|
commitdiff
|
tree
2018-03-14
Berk Hess
Improve inter-s
i
mul
a
tion
s
ignaling
commit
|
commitdiff
|
tree
2018-03-14
Mark Abraham
Make
a
persistent physical no
d
e communicator
commit
|
commitdiff
|
tree
2018-03-14
Be
r
k
Hess
F
ix
m
drun signalling with AWH bias sharing
commit
|
commitdiff
|
tree
2018-03-13
Berk Hess
Add
A
WH fixe
s
to release no
t
es
commit
|
commitdiff
|
tree
2018-03-13
Szilá
r
d Páll
Require
OpenCL 1
.
2
commit
|
commitdiff
|
tree
2018-03-13
Berk Hess
Fi
x
AWH ensembl
e
ch
e
ckpointin
g
commit
|
commitdiff
|
tree
2018-03-13
Berk Hess
F
i
x AWH deconvolution when s
h
ar
i
ng
a
bias
commit
|
commitdiff
|
tree
2018-03-13
Mark
A
braham
Introduc
e
c
o
nstrain
_
shake
commit
|
commitdiff
|
tree
2018-03-13
Szilárd Páll
Fi
x
clang 6
.
0 with
CUDA 9
.
0
commit
|
commitdiff
|
tree
2018-03-13
Ma
r
k Abraham
Merge "Merge branch rele
a
se-2018"
commit
|
commitdiff
|
tree
2018-03-09
Be
r
k Hess
Cor
r
e
ct pdb2gmx -missing opt
i
o
n
commit
|
commitdiff
|
tree
2018-03-06
Berk
Hess
Co
n
v
e
rt t_
f
ile
n
m to C++
commit
|
commitdiff
|
tree
2018-03-06
Mark Abraham
M
erge
b
ranch release-2018
commit
|
commitdiff
|
tree
2018-03-06
Mark Ab
r
a
h
a
m
Fixed
dvdlambda
f
or
S
HAKE + FE
commit
|
commitdiff
|
tree
2018-03-05
Szil
á
rd Páll
Add
t
o the contributor sectio
n
commit
|
commitdiff
|
tree
2018-03-01
Berk Hess
De
t
e
c
t
AMD
SM
T
topology
commit
|
commitdiff
|
tree
2018-02-28
Mar
k
Ab
r
aham
Moved
a
nd removed constr
a
int
c
ode
commit
|
commitdiff
|
tree
2018-02-28
Mark Abraham
Re
o
r
g
a
nized constr
a
int code
commit
|
commitdiff
|
tree
2018-02-27
Mark Abraham
Fix GPU uti
l
s test
commit
|
commitdiff
|
tree
2018-02-26
Paul Bauer
Change TNG file o
p
ening
commit
|
commitdiff
|
tree
2018-02-26
Mark Abraham
P
ermit
d
e
f
i
n
e
.
mdp
fie
l
d to assi
g
n values
commit
|
commitdiff
|
tree
2018-02-26
Aleksei Iupinov
Advice users on infinite outpu
t
of TPI
commit
|
commitdiff
|
tree
2018-02-26
Mark
A
braham
Org
a
niz
e
for recordi
n
g 2016-er
a
release notes and add
.
.
.
commit
|
commitdiff
|
tree
2018-02-23
Berk
Hess
Fix m
d
integrator with Nose
-
Hoover coupl
i
ng
commit
|
commitdiff
|
tree
2018-02-21
M
a
rk
A
b
r
a
h
am
Enhance
d
docs of pimpl pointer helper
commit
|
commitdiff
|
tree
next