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
Write lambdas and box to TNG at correct intervals
2018-06-04
M
a
g
nus Lundborg
W
rit
e
lambdas
and box to T
N
G at correct intervals
commit
|
commitdiff
|
tree
2018-06-01
Kevin Bo
y
d
Cosmetic fix
e
s to
m
dp documen
t
ati
o
n
commit
|
commitdiff
|
tree
2018-05-31
Aleksei
Iupi
n
ov
Merge
p
me
.
c
u into
pme-gpu-in
t
e
r
nal
.
c
p
p
commit
|
commitdiff
|
tree
2018-05-31
A
l
eksei
I
upin
o
v
Move pm
e
-timings
.
c
u
to pme-gpu-timings
.
c
pp
commit
|
commitdiff
|
tree
2018-05-31
A
l
eksei Iu
p
inov
Prefer link
i
ng to syste
m
clFFT
r
a
ther than
bundled one
commit
|
commitdiff
|
tree
2018-05-31
Aleksei Iupinov
Move the Pm
e
G
puSpecific s
t
r
u
ct
u
re into pme-gpu-types
.
.
.
commit
|
commitdiff
|
tree
2018-05-31
Aleksei Iupinov
Added the bundled clFFT
into Op
e
nCL builds
commit
|
commitdiff
|
tree
2018-05-31
Aleksei
Iup
i
no
v
Gather the PME G
P
U constants/macros in a single header
commit
|
commitdiff
|
tree
2018-05-28
A
l
e
k
sei Iupinov
Supp
o
rt persistent device context-deriv
e
d data
in PME
.
.
.
commit
|
commitdiff
|
tree
2018-05-25
M
ark
A
bra
h
am
C
lean up force
.
h
and i
t
s use
commit
|
commitdiff
|
tree
2018-05-24
Mar
k
Abraha
m
Rem
o
v
e bDomDec
f
rom t_forcerec
commit
|
commitdiff
|
tree
2018-05-24
Berk Hess
Fix
g
romp
p
bug with block
s
of sam
e
molecul
e
s
commit
|
commitdiff
|
tree
2018-05-24
Mark Ab
r
a
h
a
m
R
efo
r
m
E
w
ald-module cmake handling
commit
|
commitdiff
|
tree
2018-05-23
Roland
S
chulz
R
enam
e
GMX_OCL_C
L
USTER_SIZE to GMX_OCL
_
NB_
C
LU
S
T
E
R
_
SIZE
commit
|
commitdiff
|
tree
2018-05-23
Berk Hess
Split
o
ff
c
ollect
.
cpp from domdec
.
cpp
commit
|
commitdiff
|
tree
2018-05-23
Berk Hess
C
o
nvert n
b
n
xn_search to C++
commit
|
commitdiff
|
tree
2018-05-22
B
erk Hess
Ch
a
nge nbnxn g
r
id real
l
ocation
commit
|
commitdiff
|
tree
2018-05-22
Ber
k
Hess
Use
std::vector
i
n n
b
nxn_search_t
commit
|
commitdiff
|
tree
2018-05-22
Berk Hess
Use std::vector in nbnx
n
_grid_t
commit
|
commitdiff
|
tree
2018-05-22
K
e
vin Boyd
Cosm
e
ti
c
d
o
cumentati
o
n ch
a
nges
commit
|
commitdiff
|
tree
2018-05-22
Kev
i
n Boyd
Minor f
i
x
es
to mdrun performance docum
e
n
t
ation
commit
|
commitdiff
|
tree
2018-05-18
Aleksei Iup
i
nov
p
r
e
pareG
p
uKernelArgument
s
() and launch
G
puKernel(
)
ar
e
.
.
.
commit
|
commitdiff
|
tree
2018-05-17
Berk Hess
Spli
t
o
f
f dom
d
ec dist
r
i
b
ution and cells
i
z
e
s
commit
|
commitdiff
|
tree
2018-05-17
Berk He
s
s
Spli
t
at
o
m redistribution off f
r
o
m domdec
.
cpp
commit
|
commitdiff
|
tree
2018-05-17
Berk Hess
R
e
m
o
ve
c
o
m
mre
c
from set_ddbox(
)
commit
|
commitdiff
|
tree
2018-05-15
Roland Schulz
U
s
e
same OpenC
L
kernel for different Vendors
commit
|
commitdiff
|
tree
2018-05-10
Carsten Kutzner
I
ntr
o
duce helper classes for
force provi
d
er inp
u
t
a
n
d
.
.
.
commit
|
commitdiff
|
tree
2018-05-04
Paul B
a
uer
F
ix md -c
p
i -noappend
commit
|
commitdiff
|
tree
2018-05-04
Mar
k
Abraham
Merge "Mer
g
e br
a
nch release
-
2
0
18"
commit
|
commitdiff
|
tree
2018-05-04
Mark Abraham
M
or
e
const cor
r
ectn
e
ss
commit
|
commitdiff
|
tree
2018-05-03
Mark Abrah
a
m
M
e
r
g
e branch re
l
ease-2018
commit
|
commitdiff
|
tree
2018-05-02
Roland S
c
h
u
l
z
Enable uncrust
i
fy f
o
r OpenCL
commit
|
commitdiff
|
tree
2018-05-02
R
o
l
and Sch
u
l
z
Support 4 siz
e
d cluste
r
for GPU NBL s
e
arch
commit
|
commitdiff
|
tree
2018-04-27
Berk
He
s
s
Remove pull MPI code duplic
a
t
i
on
commit
|
commitdiff
|
tree
2018-04-26
Paul Bauer
Reorg
a
nize files for reference manual
commit
|
commitdiff
|
tree
2018-04-26
Paul Bauer
Split up an
a
lysis
cha
p
t
e
r in reference
manual
commit
|
commitdiff
|
tree
2018-04-26
Paul B
a
uer
Spli
t
up special topics sec
t
ion in ma
n
ual
commit
|
commitdiff
|
tree
2018-04-25
Paul Bauer
Add page b
r
ea
k
s in
referen
c
e
manual
commit
|
commitdiff
|
tree
2018-04-25
Paul Bauer
Split
u
p Inter
a
ction function
s
manual page
commit
|
commitdiff
|
tree
2018-04-25
Mark Abraham
Refactor SD update
commit
|
commitdiff
|
tree
2018-04-25
Pa
u
l
B
a
uer
C
ha
n
ge ima
g
e conversion
t
o on
l
y
be build once
commit
|
commitdiff
|
tree
2018-04-23
Al
e
ks
e
i Iupin
o
v
D
evice
B
uffer headers are added
commit
|
commitdiff
|
tree
2018-04-23
Szilárd Páll
Fix icc war
n
ing in pos
t
-su
b
mit
commit
|
commitdiff
|
tree
2018-04-21
Szi
l
ár
d
Páll
Add post-sub
m
it
w
i
th ARM
HPC
Toolchai
n
commit
|
commitdiff
|
tree
2018-04-21
Szi
l
á
rd Páll
Twea
k
PME r
u
n
mod
e
c
hecks
commit
|
commitdiff
|
tree
2018-04-21
Paul Bauer
Convert manual from LaTeX t
o
Markup
commit
|
commitdiff
|
tree
2018-04-21
Paul
B
a
u
er
Seco
n
d
change tracking commit
commit
|
commitdiff
|
tree
2018-04-21
P
a
u
l
Baue
r
Int
e
rmedia
t
e
c
o
mmit to track changes to manual
commit
|
commitdiff
|
tree
2018-04-17
Viveca L
i
ndahl
Disall
o
w
-skip valu
e
s <= 0 for gmx
trjconv
.
commit
|
commitdiff
|
tree
2018-04-17
Paul Bauer
F
i
x
legacy topo
l
ogy
m
emory
er
r
or
commit
|
commitdiff
|
tree
2018-04-17
Mark A
b
raham
Shi
f
t
p
er-s
t
e
p
contr
o
l logic to do
_
md
commit
|
commitdiff
|
tree
2018-04-17
Mark Abrah
a
m
Br
e
ak apa
r
t up
d
at
e
_constraints
commit
|
commitdiff
|
tree
2018-04-16
Sz
i
l
á
rd Páll
Add post-s
u
bmit test with hwloc o
f
f
commit
|
commitdiff
|
tree
2018-04-16
Berk Hess
Mov
e
n
atoms_mol out of gmx_molblock_t
commit
|
commitdiff
|
tree
2018-04-16
M
a
r
k Abrah
a
m
Updated mdrun comparison infr
a
structu
r
e
commit
|
commitdiff
|
tree
2018-04-13
Mark Abra
h
am
Clean up constraints
c
ode
commit
|
commitdiff
|
tree
2018-04-12
Mark
A
braham
Remove use of where(), if DE
B
UG et
c
.
commit
|
commitdiff
|
tree
2018-04-12
Mar
k
Abraham
Reorga
n
ize e
n
ergy evaluation for EM
commit
|
commitdiff
|
tree
2018-04-10
Aleksei Iupino
v
Prevent OpenCL timing memo
r
y leak
commit
|
commitdiff
|
tree
2018-04-09
Berk Hess
Co
n
vert gmx_molblo
c
k_t
to C++
commit
|
commitdiff
|
tree
2018-04-05
M
a
rk Abraham
Simplified handling of simu
l
ation r
u
nner
s
commit
|
commitdiff
|
tree
2018-04-05
Mark Abraha
m
Create gromacs/m
d
r
u
n module and m
o
ve
c
ode
the
r
e
commit
|
commitdiff
|
tree
2018-04-05
S
z
ilárd Páll
Refact
o
r cj preload in the nonbonded Ope
n
CL ke
r
nel
s
commit
|
commitdiff
|
tree
2018-04-04
Mark Abraham
Quiet checkpoint reading
commit
|
commitdiff
|
tree
2018-04-04
Pascal
M
e
r
z
M
o
ve
c
heckNumberOfB
o
ndedInterac
t
io
n
s
commit
|
commitdiff
|
tree
2018-04-03
Berk
H
e
ss
Con
v
er
t
g
m
x
_mtop
_
t
to C++
commit
|
commitdiff
|
tree
2018-04-03
M
ar
k
Abra
h
am
Remove
leftover ment
i
on of t
w
in-range sch
e
me
commit
|
commitdiff
|
tree
2018-04-03
Mar
k
Abraham
Merge "Merge branch releas
e
-2018"
commit
|
commitdiff
|
tree
2018-03-29
Berk
Hess
Move file open
i
ng out o
f
init_
p
ull()
commit
|
commitdiff
|
tree
2018-03-29
Sz
i
lárd Páll
T
weak/enable icc 18 post-sub
m
it tes
t
s
commit
|
commitdiff
|
tree
2018-03-29
Magn
u
s Lund
b
org
Impro
v
ed ch
e
ck of i
f
only f
o
rces are computed in
do_pairs()
commit
|
commitdiff
|
tree
2018-03-29
Pau
l
Baue
r
Fix cma
k
e Sphinx dete
c
tion for versions
>1
.
6
.
4
commit
|
commitdiff
|
tree
2018-03-29
Szilárd Páll
Switch
C
U
DA 9
.
0/gcc 5 test to CUDA 9
.
1
/g
c
c 6
commit
|
commitdiff
|
tree
2018-03-29
Berk Hess
Mod
u
l
arize
p
ull_coord_w
o
rk_
t
commit
|
commitdiff
|
tree
2018-03-28
M
a
rk A
b
raham
Fr
e
e more memory in
gromp
p
a
n
d md
r
un
commit
|
commitdiff
|
tree
2018-03-28
Berk
Hess
Remove mols from gmx_mtop_t
commit
|
commitdiff
|
tree
2018-03-28
Mark A
b
raham
Merge branch r
e
lease-201
8
commit
|
commitdiff
|
tree
2018-03-27
Ma
r
k Ab
r
aham
Clari
f
i
e
d mdp opti
o
ns relating to bonds
commit
|
commitdiff
|
tree
2018-03-27
Mark A
b
raham
More
gcc-8
f
ixes for POWER
commit
|
commitdiff
|
tree
2018-03-21
David van der Spoel
R
e
named entropy
.
* to
t
her
m
ochemistr
y
.
*
commit
|
commitdiff
|
tree
2018-03-21
Mark Abraham
Version 2018
.
1
commit
|
commitdiff
|
tree
2018-03-21
Ma
r
k Abraham
Mer
g
e
"Me
r
ge branc
h
release-2016 int
o
release-2018
.
.
.
commit
|
commitdiff
|
tree
2018-03-21
Mark
A
bra
h
am
Update release notes for
2018
.
1
commit
|
commitdiff
|
tree
2018-03-20
M
a
rk
A
braham
M
e
r
ge branch re
l
ease-2016 into release-
2
0
1
8
commit
|
commitdiff
|
tree
2018-03-20
Mark Abra
h
am
Upd
a
te use of gpu
_
id in Jenkins
commit
|
commitdiff
|
tree
2018-03-20
Berk Hess
Dis
a
l
low single
si
m
ulati
o
n with multisim
commit
|
commitdiff
|
tree
2018-03-20
Mark Abraha
m
Update us
e
of g
p
u_id in Jenkins
commit
|
commitdiff
|
tree
2018-03-20
M
a
rk
A
brah
a
m
Update
u
se of gpu_id
in Jenkins
commit
|
commitdiff
|
tree
2018-03-20
Mark Abraham
A
dd
h
e
lper function to make a v
e
c
t
or from an Array
R
ef
commit
|
commitdiff
|
tree
2018-03-19
Mark Abrah
a
m
Fix VSX
S
IMD w
i
th gcc 8
commit
|
commitdiff
|
tree
2018-03-16
Paul Bauer
Only
f
ree topol
o
g
y when
al
l
o
c
ated
commit
|
commitdiff
|
tree
2018-03-16
Berk Hess
C
orrect
P
MF sign
er
r
o
r in AWH bia
s
shari
n
g
commit
|
commitdiff
|
tree
2018-03-14
Berk Hess
I
mprove inter-simu
l
ation
signaling
commit
|
commitdiff
|
tree
2018-03-14
Mark
Abraham
M
ake a per
s
isten
t
physical node co
m
municator
commit
|
commitdiff
|
tree
2018-03-14
Berk Hess
Fix mdr
u
n s
i
gnalling w
i
th AWH bias
s
hari
n
g
commit
|
commitdiff
|
tree
2018-03-13
Berk
H
ess
Add
A
WH fixes to release
notes
commit
|
commitdiff
|
tree
2018-03-13
Szil
á
rd Páll
Re
q
uire OpenCL 1
.
2
commit
|
commitdiff
|
tree
2018-03-13
Berk Hess
Fix AW
H
e
nsemble checkpointing
commit
|
commitdiff
|
tree
2018-03-13
Berk Hess
Fix
AWH deconvolution whe
n
s
harin
g
a bias
commit
|
commitdiff
|
tree
2018-03-13
Mark Abra
h
a
m
Introduce constrain_shake
commit
|
commitdiff
|
tree
next