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
Partial conversion of gmx_domdec_t to C++
2018-06-13
B
e
rk Hess
Parti
a
l conversi
o
n o
f
g
m
x_domdec_t
to C+
+
commit
|
commitdiff
|
tree
2018-06-13
Ma
r
k Abraham
Bump lmfit support
t
o version
7
commit
|
commitdiff
|
tree
2018-06-07
A
lek
s
ei Iupin
o
v
C
o
mpi
l
e most of PME GPU host
cod
e
wit
h
Op
e
nCL
commit
|
commitdiff
|
tree
2018-06-06
Be
r
k Hess
Clean up m
a
k
e
_at2con
commit
|
commitdiff
|
tree
2018-06-06
Mark
Abraham
Move IMD initializa
t
ion an
d
fuse DD setup
commit
|
commitdiff
|
tree
2018-06-05
Mark Ab
r
aham
Make proper
BoxDeform
a
tion cl
a
s
s
commit
|
commitdiff
|
tree
2018-06-05
Berk Hess
Make
n
bnxn_grid_t counts and sizes
a
rrays
commit
|
commitdiff
|
tree
2018-06-05
Ma
r
k Abraham
Make
C
onstra
i
nt
s
a
prope
r
class
commit
|
commitdiff
|
tree
2018-06-04
Mark
A
braham
Update Aw
h
in
i
t
ialization and lifetime management
commit
|
commitdiff
|
tree
2018-06-04
S
z
ilárd Páll
F
i
x
timi
n
g of clF
F
T kernels
commit
|
commitdiff
|
tree
2018-06-04
Magnus
L
und
b
org
Write l
a
mbdas and box to T
N
G
a
t co
r
rect inte
r
vals
commit
|
commitdiff
|
tree
2018-06-01
Kevin Boyd
C
osmetic fix
e
s to mdp documentation
commit
|
commitdiff
|
tree
2018-05-31
Alekse
i
Iupino
v
Merge pme
.
c
u
in
t
o pme-gpu-internal
.
c
p
p
commit
|
commitdiff
|
tree
2018-05-31
Aleksei Iup
i
n
o
v
Move pm
e
-t
i
mi
n
gs
.
cu
to pme-
g
pu-timings
.
cpp
commit
|
commitdiff
|
tree
2018-05-31
Alekse
i
Iupi
n
ov
Prefer
li
n
kin
g
t
o
system clFFT rather
t
han
bu
n
dled one
commit
|
commitdiff
|
tree
2018-05-31
Aleksei I
u
pinov
M
o
v
e
t
he PmeGpuSpecific
s
t
ructu
r
e
i
nto
pme-gpu-typ
e
s
.
.
.
commit
|
commitdiff
|
tree
2018-05-31
Aleksei Iupinov
Ad
d
ed the bundled cl
F
FT in
t
o
Ope
n
CL builds
commit
|
commitdiff
|
tree
2018-05-31
Aleksei
Iupinov
Gather the PME GPU co
n
stants/mac
r
os
i
n a s
i
ng
l
e head
e
r
commit
|
commitdiff
|
tree
2018-05-28
Aleksei Iupinov
S
upport pe
r
sistent device c
o
ntext-der
i
ved data
in PME
.
.
.
commit
|
commitdiff
|
tree
2018-05-25
Mark
A
braham
Cle
a
n up f
o
rce
.
h and its use
commit
|
commitdiff
|
tree
2018-05-24
M
a
r
k Abr
a
ham
Remo
v
e bD
o
mDec from t_forc
e
rec
commit
|
commitdiff
|
tree
2018-05-24
Berk Hess
Fix grompp bug
w
ith bloc
k
s of
s
ame m
o
l
e
c
ules
commit
|
commitdiff
|
tree
2018-05-24
Mark Abraham
Reform Ewald-m
o
dule cm
a
ke handling
commit
|
commitdiff
|
tree
2018-05-23
R
ol
a
nd
Schulz
Rename GMX_
O
C
L
_C
L
USTER_SIZE to GMX_OCL_NB
_
C
LU
S
TER_SIZE
commit
|
commitdiff
|
tree
2018-05-23
Berk H
e
s
s
Sp
l
it off
c
ollect
.
cpp from domdec
.
cpp
commit
|
commitdiff
|
tree
2018-05-23
Berk Hess
Convert
nbnxn_search to C++
commit
|
commitdiff
|
tree
2018-05-22
B
e
r
k
Hess
Change n
b
nxn g
r
id r
e
allocation
commit
|
commitdiff
|
tree
2018-05-22
Berk Hess
Use
s
td::vector
i
n nbnxn_search_t
commit
|
commitdiff
|
tree
2018-05-22
Berk Hess
Use s
t
d
:
:vector in nbnxn_g
r
id_t
commit
|
commitdiff
|
tree
2018-05-22
Kevin Boyd
Cosmeti
c
documenta
t
ion
c
hanges
commit
|
commitdiff
|
tree
2018-05-22
Kevin Boyd
Minor fixes
t
o mdrun performa
n
ce d
o
c
ument
a
tion
commit
|
commitdiff
|
tree
2018-05-18
Alek
s
ei
Iupinov
p
r
epare
G
puKernelAr
g
um
e
nts(
)
and l
a
unc
h
Gpu
K
ernel() are
.
.
.
commit
|
commitdiff
|
tree
2018-05-17
Berk Hess
S
p
lit of
f
domdec distribution
a
n
d c
e
ll
s
ize
s
commit
|
commitdiff
|
tree
2018-05-17
Berk Hess
Split atom redistributi
o
n of
f
from domd
e
c
.
cpp
commit
|
commitdiff
|
tree
2018-05-17
B
e
rk
H
e
ss
R
e
mov
e
commrec
from s
e
t_
d
db
o
x()
commit
|
commitdiff
|
tree
2018-05-15
Roland Schulz
U
s
e same OpenCL kernel
f
or differ
e
nt
Vendors
commit
|
commitdiff
|
tree
2018-05-10
Carste
n
Kut
z
n
er
Int
r
oduce helper classes for force prov
i
d
e
r
in
p
ut an
d
.
.
.
commit
|
commitdiff
|
tree
2018-05-04
Paul Bauer
Fix md -cpi -no
a
ppend
commit
|
commitdiff
|
tree
2018-05-04
Mark Abraham
M
e
rge "
M
erge branch r
e
lease-
2
018"
commit
|
commitdiff
|
tree
2018-05-04
Mark
A
br
a
ham
More const c
o
r
r
ectness
commit
|
commitdiff
|
tree
2018-05-03
Mark Abraham
Me
r
g
e br
a
nch release-2018
commit
|
commitdiff
|
tree
2018-05-02
Ro
l
and Schulz
Enable uncrust
i
f
y
for OpenCL
commit
|
commitdiff
|
tree
2018-05-02
Rol
a
n
d
Sch
u
lz
Support 4 sized
c
luster fo
r
GPU
N
BL search
commit
|
commitdiff
|
tree
2018-04-27
Berk Hess
R
e
m
ove pul
l
MPI code du
p
li
c
ation
commit
|
commitdiff
|
tree
2018-04-26
P
a
ul Ba
u
er
Reo
r
gani
z
e fil
e
s for reference manual
commit
|
commitdiff
|
tree
2018-04-26
Paul Baue
r
Split up analysis chapter
i
n
refe
r
ence manual
commit
|
commitdiff
|
tree
2018-04-26
Pau
l
Bauer
Spl
i
t u
p
special topics
s
ect
i
on in
manual
commit
|
commitdiff
|
tree
2018-04-25
Pa
u
l
Bauer
Add pag
e
brea
k
s in
r
eference manual
commit
|
commitdiff
|
tree
2018-04-25
P
aul Bauer
Split up In
t
e
ra
c
tion fu
n
c
tio
n
s
manu
a
l page
commit
|
commitdiff
|
tree
2018-04-25
Mark Abraha
m
R
efa
c
tor SD upda
t
e
commit
|
commitdiff
|
tree
2018-04-25
Paul Ba
u
er
Change image conve
r
si
o
n to only
be build on
c
e
commit
|
commitdiff
|
tree
2018-04-23
Aleksei Iup
i
nov
DeviceBuffer headers ar
e
added
commit
|
commitdiff
|
tree
2018-04-23
Sz
i
l
á
rd Páll
Fix ic
c
warning
in
po
s
t-submit
commit
|
commitdiff
|
tree
2018-04-21
S
z
ilárd Páll
Add po
s
t-sub
m
it w
i
th ARM HPC
T
oolc
h
ai
n
commit
|
commitdiff
|
tree
2018-04-21
Szilárd
Páll
Twea
k
P
M
E run mode
checks
commit
|
commitdiff
|
tree
2018-04-21
Pau
l
Ba
u
e
r
Conv
e
r
t
manual from
L
aTe
X
to Mar
k
up
commit
|
commitdiff
|
tree
2018-04-21
Paul B
a
ue
r
Se
c
ond change tracking commit
commit
|
commitdiff
|
tree
2018-04-21
Paul Baue
r
I
nterme
d
iate commit to track
c
ha
n
ges t
o
manual
commit
|
commitdiff
|
tree
2018-04-17
Viveca Lindahl
D
i
sallow -ski
p
v
alues <
=
0 for gmx trjco
n
v
.
commit
|
commitdiff
|
tree
2018-04-17
Paul Bauer
F
i
x lega
c
y top
o
log
y
mem
o
ry
error
commit
|
commitdiff
|
tree
2018-04-17
Ma
r
k Abraham
Shift per-
s
tep co
n
t
rol logic to
d
o_md
commit
|
commitdiff
|
tree
2018-04-17
M
ark Abra
h
am
Break a
p
art update_constr
a
in
t
s
commit
|
commitdiff
|
tree
2018-04-16
Sz
i
l
á
r
d Páll
Add post-
s
ubm
i
t test
w
ith
hwloc off
commit
|
commitdiff
|
tree
2018-04-16
Berk Hess
Move na
t
o
m
s_mol o
u
t o
f
g
m
x
_
molblo
c
k
_t
commit
|
commitdiff
|
tree
2018-04-16
Mark Abraham
Upd
a
te
d
md
r
un comparison infr
a
structure
commit
|
commitdiff
|
tree
2018-04-13
Mar
k
Abraham
Clean up constra
i
n
ts c
o
d
e
commit
|
commitdiff
|
tree
2018-04-12
Mark Abraham
Remove
u
se
o
f where(), if DE
B
UG e
t
c
.
commit
|
commitdiff
|
tree
2018-04-12
Mark Abraham
R
e
organize energy ev
a
luation for EM
commit
|
commitdiff
|
tree
2018-04-10
Aleksei Iupinov
Prevent Ope
n
CL
ti
m
ing me
m
ory leak
commit
|
commitdiff
|
tree
2018-04-09
Berk Hess
Convert gmx_
m
olblock_t to C++
commit
|
commitdiff
|
tree
2018-04-05
Mark Ab
r
aha
m
S
implified
handling of
s
imulatio
n
r
u
nners
commit
|
commitdiff
|
tree
2018-04-05
Mark Ab
r
aham
Create gromacs/mdr
u
n module a
n
d move co
d
e there
commit
|
commitdiff
|
tree
2018-04-05
Szilárd P
á
ll
Refactor
c
j
preload in
t
he n
o
nbo
n
ded O
p
enCL
kerne
l
s
commit
|
commitdiff
|
tree
2018-04-04
Mark Ab
r
a
ham
Quiet che
c
kpoint re
a
ding
commit
|
commitdiff
|
tree
2018-04-04
Pas
c
al Mer
z
Move checkNumb
e
rOfBondedInterac
t
ions
commit
|
commitdiff
|
tree
2018-04-03
Berk Hess
Conver
t
gmx_mto
p
_t t
o
C+
+
commit
|
commitdiff
|
tree
2018-04-03
M
ark A
b
ra
h
am
Remo
v
e leftover mentio
n
of
t
w
in-range scheme
commit
|
commitdiff
|
tree
2018-04-03
Mark
A
braham
Me
r
ge
"
M
e
rge
branch r
e
l
ease-2018"
commit
|
commitdiff
|
tree
2018-03-29
Ber
k
Hess
M
ove fi
l
e op
e
n
i
n
g out of ini
t
_pull
(
)
commit
|
commitdiff
|
tree
2018-03-29
Szilárd P
á
l
l
Twe
a
k/e
n
able ic
c
18
p
os
t
-submit
t
es
t
s
commit
|
commitdiff
|
tree
2018-03-29
Magnus Lund
b
org
I
m
p
r
o
v
ed check of if onl
y
forces are
comput
e
d in d
o
_pairs()
commit
|
commitdiff
|
tree
2018-03-29
Paul Bauer
Fix cmake Sphinx de
t
ect
i
o
n for versions >1
.
6
.
4
commit
|
commitdiff
|
tree
2018-03-29
Sz
i
lár
d
Pál
l
S
w
itch CUD
A
9
.
0
/gc
c
5
tes
t
to CUD
A
9
.
1/gcc 6
commit
|
commitdiff
|
tree
2018-03-29
B
e
rk Hess
Modularize
p
u
ll_coord_
w
ork_t
commit
|
commitdiff
|
tree
2018-03-28
M
ark Abraham
F
ree more memory in gro
m
p
p and mdr
u
n
commit
|
commitdiff
|
tree
2018-03-28
Berk Hess
Remove mol
s
from gmx_mtop
_
t
commit
|
commitdiff
|
tree
2018-03-28
Mark Ab
r
aham
Merge
b
r
anch r
e
lease-2
0
18
commit
|
commitdiff
|
tree
2018-03-27
M
ark
Abraham
C
l
arified mdp op
t
io
n
s relating to bonds
commit
|
commitdiff
|
tree
2018-03-27
Mark Abra
h
am
More gcc-8 f
i
xes f
o
r POWER
commit
|
commitdiff
|
tree
2018-03-21
D
a
vid van de
r
Spoel
Ren
a
med entropy
.
* to thermochemistry
.
*
commit
|
commitdiff
|
tree
2018-03-21
Mar
k
Ab
r
aham
Version 2018
.
1
commit
|
commitdiff
|
tree
2018-03-21
Mark Abraham
Merge "Merg
e
branch re
l
e
a
se-2016 into releas
e
-
2
018
.
.
.
commit
|
commitdiff
|
tree
2018-03-21
Mark Abraham
Update release notes f
o
r 2018
.
1
commit
|
commitdiff
|
tree
2018-03-20
Mark Abraham
Merge bran
c
h release-2016 into r
e
lease-2
0
1
8
commit
|
commitdiff
|
tree
2018-03-20
Mark Abr
a
ham
Update
use of gpu_id
in Jenkins
commit
|
commitdiff
|
tree
2018-03-20
Berk Hess
Disallow single simulation wi
t
h
mu
l
tisim
commit
|
commitdiff
|
tree
2018-03-20
Mark Abraha
m
Update use of gp
u
_id
in
J
e
n
ki
n
s
commit
|
commitdiff
|
tree
2018-03-20
Mark Abraham
Upda
t
e use of gpu_id i
n
J
enkins
commit
|
commitdiff
|
tree
2018-03-20
M
a
r
k Abraham
A
d
d helper fu
n
c
tion to
m
a
ke
a
vec
t
o
r
from an ArrayRef
commit
|
commitdiff
|
tree
2018-03-19
Mark
Abraham
Fix VSX
S
I
M
D with gcc 8
commit
|
commitdiff
|
tree
next