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
Cosmetic fixes to mdp documentation
2018-06-01
Kevin Boyd
Cosmetic
fixes to md
p
d
o
cu
m
enta
t
ion
commit
|
commitdiff
|
tree
2018-05-31
Aleksei Iupinov
Merge pme
.
cu int
o
p
m
e-gp
u
-internal
.
cpp
commit
|
commitdiff
|
tree
2018-05-31
Aleksei
I
upinov
Move
pm
e
-
timings
.
cu to pm
e
-gpu
-
t
i
mings
.
cpp
commit
|
commitdiff
|
tree
2018-05-31
Ale
k
sei Iupinov
Prefer linking
to
s
ystem
c
lFFT ra
t
her than bundl
e
d one
commit
|
commitdiff
|
tree
2018-05-31
Ale
k
sei Iupinov
Move the PmeG
p
uSpec
i
fic struc
t
ur
e
i
nt
o
pme-gpu-ty
p
es
.
.
.
commit
|
commitdiff
|
tree
2018-05-31
Aleksei Iupinov
Added the
bu
n
dled clFFT into Op
e
nCL builds
commit
|
commitdiff
|
tree
2018-05-31
A
l
eksei
I
upinov
Ga
t
her the
PME GPU c
o
nstan
t
s/macr
o
s in
a
s
ingle header
commit
|
commitdiff
|
tree
2018-05-28
Aleksei Iu
p
inov
Support persistent device context-derived data in PME
.
.
.
commit
|
commitdiff
|
tree
2018-05-25
M
ark Abraham
Clean
u
p
force
.
h and its use
commit
|
commitdiff
|
tree
2018-05-24
M
ark
A
b
r
aham
R
emove bDomDec from t_forcerec
commit
|
commitdiff
|
tree
2018-05-24
Berk Hess
Fix grom
p
p bug
w
it
h
blocks of same mole
c
u
l
e
s
commit
|
commitdiff
|
tree
2018-05-24
Mark
Abraham
R
e
form Ewal
d
-module c
m
a
k
e
h
a
n
dl
i
ng
commit
|
commitdiff
|
tree
2018-05-23
R
oland
Sch
u
l
z
Rename GMX_
O
CL_C
L
US
T
ER_SIZE
t
o GMX_O
C
L_NB_CLUSTER_S
I
ZE
commit
|
commitdiff
|
tree
2018-05-23
B
erk Hess
Sp
l
it off collect
.
cp
p
from do
m
dec
.
cpp
commit
|
commitdiff
|
tree
2018-05-23
B
e
rk
Hess
Convert nbnxn_search to C
+
+
commit
|
commitdiff
|
tree
2018-05-22
Berk Hess
Chan
g
e nbnxn grid re
a
ll
o
cation
commit
|
commitdiff
|
tree
2018-05-22
Berk He
s
s
Use std::vector in
nbnxn_search_
t
commit
|
commitdiff
|
tree
2018-05-22
Berk Hess
U
s
e std::vect
o
r in nbnxn_g
r
id_t
commit
|
commitdiff
|
tree
2018-05-22
Kevin Boyd
C
osmetic
docum
e
nta
t
ion chang
e
s
commit
|
commitdiff
|
tree
2018-05-22
Ke
v
in B
o
y
d
Minor
f
ixes to mdrun performanc
e
docum
e
ntation
commit
|
commitdiff
|
tree
2018-05-18
Al
e
ksei Iupinov
prepareGpuKernelArguments() and launc
h
G
puKernel()
are
.
.
.
commit
|
commitdiff
|
tree
2018-05-17
Berk Hess
S
p
li
t
off
dom
d
ec distribution and cell
s
izes
commit
|
commitdiff
|
tree
2018-05-17
Berk Hess
Split a
t
om r
e
dis
t
ribution off from d
o
mdec
.
cpp
commit
|
commitdiff
|
tree
2018-05-17
Berk Hess
Remove c
o
mmrec from set_ddbox()
commit
|
commitdiff
|
tree
2018-05-15
Rola
n
d Schulz
Use same OpenCL kerne
l
f
o
r different Ven
d
ors
commit
|
commitdiff
|
tree
2018-05-10
Carste
n
Kutzner
Introduce h
e
lper classes
fo
r
f
orce provider inpu
t
and
.
.
.
commit
|
commitdiff
|
tree
2018-05-04
P
a
u
l
Bauer
Fix md
-
cp
i
-noapp
e
nd
commit
|
commitdiff
|
tree
2018-05-04
M
a
rk
Abrah
a
m
Merge "
M
e
r
ge br
a
nch rel
e
a
se-201
8
"
commit
|
commitdiff
|
tree
2018-05-04
M
a
rk Ab
r
aham
More
c
onst correctness
commit
|
commitdiff
|
tree
2018-05-03
Mark
Abra
h
am
Merge branch re
l
ease-2018
commit
|
commitdiff
|
tree
2018-05-02
Rola
n
d S
c
hul
z
En
a
b
l
e uncru
s
tify for OpenCL
commit
|
commitdiff
|
tree
2018-05-02
Ro
l
and Schulz
Support 4
sized
c
luster for GPU NBL sea
r
ch
commit
|
commitdiff
|
tree
2018-04-27
Berk He
s
s
Remo
v
e
pu
l
l
M
P
I code duplicati
o
n
commit
|
commitdiff
|
tree
2018-04-26
P
au
l
Bauer
R
eorganiz
e
files fo
r
r
efe
r
ence manual
commit
|
commitdiff
|
tree
2018-04-26
Paul Bauer
Split up
analysis
c
h
apter in refere
n
ce manual
commit
|
commitdiff
|
tree
2018-04-26
Paul Bauer
Split up spe
c
ial topics
s
ection in manual
commit
|
commitdiff
|
tree
2018-04-25
Paul Bauer
A
d
d p
a
ge
b
reaks in re
f
erence manual
commit
|
commitdiff
|
tree
2018-04-25
Paul
Bau
e
r
Split up Interacti
o
n functions manual
p
age
commit
|
commitdiff
|
tree
2018-04-25
Mark
Abraham
R
efacto
r
S
D
update
commit
|
commitdiff
|
tree
2018-04-25
Paul
B
auer
Chan
g
e image conversion to only be build once
commit
|
commitdiff
|
tree
2018-04-23
Aleksei Iupinov
Devi
c
eBuffer
h
ea
d
ers
a
re add
e
d
commit
|
commitdiff
|
tree
2018-04-23
Szilárd Páll
Fi
x
icc warnin
g
in post-
s
u
bmi
t
commit
|
commitdiff
|
tree
2018-04-21
Szilá
r
d Pál
l
A
dd po
s
t
-
sub
m
it
w
ith ARM HPC Toolchain
commit
|
commitdiff
|
tree
2018-04-21
Szilárd Páll
T
w
eak
P
ME run mode
checks
commit
|
commitdiff
|
tree
2018-04-21
P
au
l
B
auer
C
onvert man
u
al
from LaTeX t
o
Markup
commit
|
commitdiff
|
tree
2018-04-21
Paul Ba
u
er
Second change tracking c
o
mmit
commit
|
commitdiff
|
tree
2018-04-21
P
aul Baue
r
Intermediate commit
to track changes t
o
ma
n
ua
l
commit
|
commitdiff
|
tree
2018-04-17
Viveca
Lindahl
Dis
a
llow -s
k
ip
values
<
= 0 for gmx
trjconv
.
commit
|
commitdiff
|
tree
2018-04-17
Paul Bauer
Fi
x
legacy topol
o
gy memo
r
y error
commit
|
commitdiff
|
tree
2018-04-17
M
ark Abraham
Shift per-step control lo
g
ic to do_md
commit
|
commitdiff
|
tree
2018-04-17
Mark Abraham
Break
a
p
ar
t
update_c
o
nstraints
commit
|
commitdiff
|
tree
2018-04-16
Szilárd Páll
Add post-submit test with hwloc off
commit
|
commitdiff
|
tree
2018-04-16
Berk Hess
Move natoms_mol ou
t
of
g
mx_molblock_t
commit
|
commitdiff
|
tree
2018-04-16
Ma
r
k Abr
a
ham
Up
d
a
t
ed md
r
un comparison infras
t
ruct
u
re
commit
|
commitdiff
|
tree
2018-04-13
Mark A
b
raha
m
Clean up constraints
c
ode
commit
|
commitdiff
|
tree
2018-04-12
M
ark Abraham
Remov
e
use o
f
wh
e
re
(
), if D
E
BUG
e
tc
.
commit
|
commitdiff
|
tree
2018-04-12
M
a
r
k Abraham
Reorganize ener
g
y evaluati
o
n for EM
commit
|
commitdiff
|
tree
2018-04-10
A
l
eksei
Iupinov
Prevent
OpenCL timi
n
g mem
o
ry
le
a
k
commit
|
commitdiff
|
tree
2018-04-09
Ber
k
Hess
Co
n
vert
g
mx_molblock_t
to C++
commit
|
commitdiff
|
tree
2018-04-05
Mark Abraham
Sim
p
l
i
fie
d
ha
n
dlin
g
o
f
simula
t
ion runne
r
s
commit
|
commitdiff
|
tree
2018-04-05
M
a
rk A
b
raham
Crea
t
e gromacs/
m
drun
m
o
dule and m
o
ve code there
commit
|
commitdiff
|
tree
2018-04-05
Szilárd Páll
Refactor cj pr
e
l
o
ad in the nonbonded O
p
enCL
k
e
r
nels
commit
|
commitdiff
|
tree
2018-04-04
Mark Abraham
Quiet c
h
e
c
k
point reading
commit
|
commitdiff
|
tree
2018-04-04
Pascal Merz
M
ove
c
h
e
ckNumberOfBondedInteractions
commit
|
commitdiff
|
tree
2018-04-03
Berk He
s
s
Convert g
m
x_
m
top_t to C++
commit
|
commitdiff
|
tree
2018-04-03
Mark Abraham
Re
m
o
ve leftover ment
i
on of twin-r
a
nge scheme
commit
|
commitdiff
|
tree
2018-04-03
M
a
rk
Abraham
Merg
e
"Mer
g
e branch
rel
e
a
s
e-2018"
commit
|
commitdiff
|
tree
2018-03-29
Berk Hess
M
o
v
e file open
i
ng out
of init_pull()
commit
|
commitdiff
|
tree
2018-03-29
S
z
ilárd Pá
l
l
Tweak/ena
b
le ic
c
18
p
ost-submit tes
t
s
commit
|
commitdiff
|
tree
2018-03-29
Magnu
s
L
u
ndb
o
rg
Improv
e
d check of if only
f
orces
are co
m
puted
i
n do_pairs()
commit
|
commitdiff
|
tree
2018-03-29
Pau
l
Bauer
Fi
x
cmake Sphin
x
detection for versions >
1
.
6
.
4
commit
|
commitdiff
|
tree
2018-03-29
S
zilárd
Páll
Sw
i
tch CUDA 9
.
0/gcc 5
t
e
st t
o
C
UDA 9
.
1/gcc 6
commit
|
commitdiff
|
tree
2018-03-29
Berk He
s
s
Modularize pull_coord_work_
t
commit
|
commitdiff
|
tree
2018-03-28
Mark
A
braham
Free more memory in grompp and mdrun
commit
|
commitdiff
|
tree
2018-03-28
Berk Hess
Remove mols from
g
mx_
m
t
o
p_t
commit
|
commitdiff
|
tree
2018-03-28
Mark Abraham
M
e
rge branch
rel
e
a
se-2018
commit
|
commitdiff
|
tree
2018-03-27
Ma
r
k Abraham
Clarified mdp optio
n
s
rela
t
ing to
b
onds
commit
|
commitdiff
|
tree
2018-03-27
Mark Abr
a
ham
More gcc-
8
f
i
xes for
P
OW
E
R
commit
|
commitdiff
|
tree
2018-03-21
D
a
v
id van der
Spoel
Renamed entr
o
py
.
* to thermoch
e
mist
r
y
.
*
commit
|
commitdiff
|
tree
2018-03-21
Mark Abr
a
ham
Version
2
0
18
.
1
commit
|
commitdiff
|
tree
2018-03-21
Mark Abra
h
am
Merge "Merge branch release
-
2016 into release-2018
.
.
.
commit
|
commitdiff
|
tree
2018-03-21
Mark Ab
r
aham
Update
r
elease not
e
s for 2018
.
1
commit
|
commitdiff
|
tree
2018-03-20
Mark Abraham
Merge
bran
c
h release-2016 into
r
elease-2018
commit
|
commitdiff
|
tree
2018-03-20
Mark Abraham
Update use of
gpu_id in Jenkins
commit
|
commitdiff
|
tree
2018-03-20
Berk Hess
Disal
l
ow
s
ingle
s
im
u
lation with mul
t
isim
commit
|
commitdiff
|
tree
2018-03-20
Mar
k
Abraham
U
p
da
t
e u
s
e of gp
u
_id in Jenkins
commit
|
commitdiff
|
tree
2018-03-20
Mark
A
braham
Upda
t
e
u
s
e
of
g
pu_id in Je
n
kins
commit
|
commitdiff
|
tree
2018-03-20
Mark
Abraham
Add hel
p
e
r
fun
c
tion to
m
ak
e
a vector
f
rom an
A
rrayRef
commit
|
commitdiff
|
tree
2018-03-19
Mark Abraham
Fix V
S
X
SIMD
with gcc 8
commit
|
commitdiff
|
tree
2018-03-16
Paul Ba
u
e
r
Only free topology when allocated
commit
|
commitdiff
|
tree
2018-03-16
Berk Hes
s
Co
r
rect
PMF sig
n
error in AWH bia
s
sharing
commit
|
commitdiff
|
tree
2018-03-14
Berk Hess
I
m
prove inte
r
-simula
t
i
o
n signaling
commit
|
commitdiff
|
tree
2018-03-14
Ma
r
k
Abraham
Make a persis
t
ent
physical node communicator
commit
|
commitdiff
|
tree
2018-03-14
B
e
rk Hess
Fix mdr
u
n signalling with AWH bias sharing
commit
|
commitdiff
|
tree
2018-03-13
Berk He
s
s
Add AWH fixes
t
o release
notes
commit
|
commitdiff
|
tree
2018-03-13
S
z
i
lárd Páll
Require Op
e
nCL 1
.
2
commit
|
commitdiff
|
tree
2018-03-13
Berk Hess
Fix AWH ensemble checkpointing
commit
|
commitdiff
|
tree
2018-03-13
Berk Hess
Fix
A
W
H deco
n
v
o
l
ution when sharing a
b
i
as
commit
|
commitdiff
|
tree
2018-03-13
Mar
k
Abraham
Introduce con
s
train_sh
a
ke
commit
|
commitdiff
|
tree
2018-03-13
Szilárd
P
áll
Fix clang 6
.
0
w
ith CUDA 9
.
0
commit
|
commitdiff
|
tree
next