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
Updates to math/vec.h
2019-03-28
Berk Hess
Move nbnxm dom
a
inSetup to
G
ridSet
commit
|
commitdiff
|
tree
2019-03-28
Ber
k
H
ess
E
x
tract nbnxm PairlistSets
commit
|
commitdiff
|
tree
2019-03-28
Artem Zhmurov
GP
U
naming
c
onventions
commit
|
commitdiff
|
tree
2019-03-27
Prashanth Kand
u
ri
Moving put_atoms_i
n
_box
_
omp() to pb
c
.
h
commit
|
commitdiff
|
tree
2019-03-27
P
rashanth Kanduri
Get
t
ing rid of use_GP
U
(
n
b
v
) fu
n
ction
commit
|
commitdiff
|
tree
2019-03-27
Prashant
h
K
andu
r
i
M
o
ve stat functi
o
n
d
ecl
a
rations to
a
n
e
w stat
.
h
commit
|
commitdiff
|
tree
2019-03-21
Szil
á
r
d
Páll
Reord
e
r PBC
se
t
u
p
in do_force_
l
owlevel
commit
|
commitdiff
|
tree
2019-03-20
Berk He
s
s
Move around
P
airSearch cod
e
commit
|
commitdiff
|
tree
2019-03-20
Mark A
b
raham
Cle
a
n up
m
drun help de
s
cription
commit
|
commitdiff
|
tree
2019-03-20
Mark Abraham
Improve m
i
m
ic modu
l
e
commit
|
commitdiff
|
tree
2019-03-19
Prashanth K
a
nduri
Move in
i
t
i
aliz
e
_lambdas(
.
.
.
) to state
commit
|
commitdiff
|
tree
2019-03-18
Paul Bauer
Si
m
p
l
e t
e
s
t
s for
C
-style string c
o
mparison
commit
|
commitdiff
|
tree
2019-03-18
Pras
h
anth
K
a
n
duri
Moving do_constraints_first(
.
.
.
) to constr
.
h
commit
|
commitdiff
|
tree
2019-03-14
Berk Hess
Fix com
p
ila
t
i
o
n iss
u
e
commit
|
commitdiff
|
tree
2019-03-13
S
zilá
r
d
P
á
ll
Re
o
rganiz
e
sear
c
h-time
c
ode in do_force_cuts
V
ERLET
commit
|
commitdiff
|
tree
2019-03-13
Szilárd Páll
Add ha
v
eGpuBonde
d
W
o
rk flag to Pp
F
orceW
o
rkl
o
a
d
commit
|
commitdiff
|
tree
2019-03-13
Szilá
r
d Páll
Start modularizing force workload setup
commit
|
commitdiff
|
tree
2019-03-13
Paul B
a
uer
Rem
o
ve
c
u
stom datas
t
ructure in vsite prep
r
oc
e
ssin
g
commit
|
commitdiff
|
tree
2019-03-13
Paul Bauer
Fix errors caused b
y
auto
m
atic rebase
commit
|
commitdiff
|
tree
2019-03-12
Mark Abraham
Fix me
m
ory leak
commit
|
commitdiff
|
tree
2019-03-08
B
er
k
Hes
s
Clean up
c
alc_verlet_buffer_size
(
)
commit
|
commitdiff
|
tree
2019-03-08
Paul Bauer
Mi
n
or
r
e
fac
t
oring in
vsite_par
m
commit
|
commitdiff
|
tree
2019-03-07
Ma
r
k
Abraham
Remo
v
e ineffective code for
w
riting mo
r
e TER f
i
elds
.
.
.
commit
|
commitdiff
|
tree
2019-03-06
M
ark Ab
r
a
ham
Clean up use of loop indices
commit
|
commitdiff
|
tree
2019-03-06
Berk Hess
Clean
up nbnxm b
o
unding box func
t
ions
commit
|
commitdiff
|
tree
2019-03-06
Berk Hess
C
l
ean up
nbnxm bo
u
nding
b
o
x
es
commit
|
commitdiff
|
tree
2019-03-06
B
e
rk Hess
Convert nbnxm bo
u
nding box t
o
a struct
commit
|
commitdiff
|
tree
2019-03-06
Mark Abraham
R
e
v
ert "Eli
m
inate mdlib/m
d
ru
n
.
h"
commit
|
commitdiff
|
tree
2019-03-06
M
ark Abraham
Eliminate mdlib/mdrun
.
h
commit
|
commitdiff
|
tree
2019-03-06
Mark Abraham
Minor modernization in gmx_dump
commit
|
commitdiff
|
tree
2019-03-05
Berk Hess
T
urn nbnxn_grid_t i
n
to a class
commit
|
commitdiff
|
tree
2019-03-02
Szilá
r
d Páll
E
n
capsulate f
o
rce output setup in do_force_*
commit
|
commitdiff
|
tree
2019-03-02
Mark Abr
a
ham
M
erge
b
ranch release-
2
0
19
commit
|
commitdiff
|
tree
2019-03-02
Mark
Abraha
m
R
e
m
ove defunct
m
drun options
commit
|
commitdiff
|
tree
2019-02-27
Jukka Maatt
a
Make Op
e
nCL dummyKernel
t
o require a i
n
put pa
r
am
e
ter
commit
|
commitdiff
|
tree
2019-02-26
Mark Ab
r
ah
a
m
Add new line
t
o
tr
j
conv not
i
ce
to users
commit
|
commitdiff
|
tree
2019-02-25
Prashanth Kanduri
M
o
v
ing do
_
pbc_mtop(
.
.
.
) f
u
nc
t
ions to pb
c
uti
l
s
from
.
.
.
commit
|
commitdiff
|
tree
2019-02-25
Pau
l
Bauer
Refactor
E
xclus
i
onBlocks
commit
|
commitdiff
|
tree
2019-02-25
Mark Ab
r
aham
D
e-duplicate g
m
x_tmpnam and gmx_fopen_temp
o
ra
r
y
commit
|
commitdiff
|
tree
2019-02-23
Berk Hess
Move all nbnxm pruning
details i
n
to module
commit
|
commitdiff
|
tree
2019-02-23
Berk
H
ess
Hide in
t
e
rnals of nbnx
m
parlist
commit
|
commitdiff
|
tree
2019-02-22
Paul Bauer
Add
t
e
s
ts fo
r
ExclusionBloc
k
s
commit
|
commitdiff
|
tree
2019-02-21
Paul Bauer
Reorganize release notes
commit
|
commitdiff
|
tree
2019-02-21
Ber
k
Hes
s
Min
o
r nbnxm
c
leanup
commit
|
commitdiff
|
tree
2019-02-21
B
erk Hess
Clean up nbnxm enu
m
s
commit
|
commitdiff
|
tree
2019-02-21
Art
e
m Zhmurov
Test for LINCS and SHAKE cons
t
r
a
i
n
t
s
.
commit
|
commitdiff
|
tree
2019-02-21
Berk Hess
Simplify make_pai
r
l
ist() cal
l
s
i
g
n
a
ture
commit
|
commitdiff
|
tree
2019-02-20
Paul Bauer
Fix r
e
le
a
se n
o
t
e
s formatting
commit
|
commitdiff
|
tree
2019-02-17
Szilár
d
Pál
l
Impr
o
ve GPU ta
r
g
et
compatibility erro
r
message
commit
|
commitdiff
|
tree
2019-02-17
B
erk Hess
U
se enum
c
l
ass for nbnxm loca
l
ity
commit
|
commitdiff
|
tree
2019-02-17
B
e
rk Hess
Extract nb
n
xm
grid
.
h
and pai
r
listwork
.
h
commit
|
commitdiff
|
tree
2019-02-17
Be
r
k Hess
Fix compiler warni
n
gs
commit
|
commitdiff
|
tree
2019-02-17
B
erk Hess
Move n
b
nxm
details from si
m
_util
.
cpp to mo
d
ule
commit
|
commitdiff
|
tree
2019-02-16
Berk Hess
Move nb
n
xn files to nbnxm
dire
c
tor
y
commit
|
commitdiff
|
tree
2019-02-15
Szilárd Páll
Extend GpuEvent
S
ynchronize
r
to
allow
o
n-device sync
commit
|
commitdiff
|
tree
2019-02-15
Semen Yesylevskyy
F
ixed m
i
sleading wor
d
ing f
o
r
mem
b
ed option
.
commit
|
commitdiff
|
tree
2019-02-15
S
e
m
en Y
e
sylevskyy
Add new suggeste
d
e
xternal t
r
ajectory ana
l
ysis too
l
commit
|
commitdiff
|
tree
2019-02-15
Paul Bauer
F
i
x memory issues in p
r
eprocess
commit
|
commitdiff
|
tree
2019-02-15
Paul Bauer
Ref
a
ctor vsit
e
topol
o
gy
commit
|
commitdiff
|
tree
2019-02-15
Paul Bau
e
r
Fix tune_
p
me
commit
|
commitdiff
|
tree
2019-02-13
M
a
rk Abraham
Improved electr
i
c-field
d
ocs
commit
|
commitdiff
|
tree
2019-02-13
S
zilárd Páll
Disable instructi
o
n
fus
i
on on Power8
commit
|
commitdiff
|
tree
2019-02-13
Mark Ab
r
aham
R
e
d
uce coup
l
ing to padded
v
ec
t
o
r
.
h
commit
|
commitdiff
|
tree
2019-02-13
Pa
u
l Bauer
Mo
v
e simul
a
ted temper
i
ng default
s
e
t
ting
commit
|
commitdiff
|
tree
2019-02-12
Mark Abraham
Q
u
iet clang warn
i
ng
commit
|
commitdiff
|
tree
2019-02-12
Paul Bauer
Refactor t_restp
commit
|
commitdiff
|
tree
2019-02-11
Chris
t
i
a
n Blau
view on M
u
l
t
iDimArray
commit
|
commitdiff
|
tree
2019-02-11
Paul Bauer
Ref
a
ctor t
_
ha
c
k t
o
M
olec
u
lePatches
commit
|
commitdiff
|
tree
2019-02-11
Paul Bauer
Fix bug
in residue
t
ype read
i
ng
commit
|
commitdiff
|
tree
2019-02-09
Berk Hess
D
is
a
llow rer
u
n with perturbed masses or constraint
s
commit
|
commitdiff
|
tree
2019-02-08
M
ark Abr
a
ha
m
Fix
Intel compiler warning
commit
|
commitdiff
|
tree
2019-02-08
David van
d
er Spoel
Increase tolerance in
Angle test
.
commit
|
commitdiff
|
tree
2019-02-08
Thoma
s
Ull
m
ann
separated
.
rst docume
n
t
a
tion of dihedral PCA an
d
h
y
drogen
.
.
.
commit
|
commitdiff
|
tree
2019-02-07
Christian Blau
mdspan - add b
r
ack
e
t
operator slicing
commit
|
commitdiff
|
tree
2019-02-07
Roland Schulz
Revert size to be unsigned
f
o
r
A
rr
a
yRef
commit
|
commitdiff
|
tree
2019-02-06
P
a
ul
B
a
u
er
Refactor t_ha
c
kblock
commit
|
commitdiff
|
tree
2019-02-06
Berk Hess
Fix segfault with EM
,
DD an
d
group
scheme
commit
|
commitdiff
|
tree
2019-02-04
Rola
n
d Schulz
R
ename all sourc
e
files from - to _
f
or consisten
c
y
.
commit
|
commitdiff
|
tree
2019-02-04
Roland Sc
h
ulz
Fix cmake polic
y
wa
r
ning
commit
|
commitdiff
|
tree
2019-01-30
Mark Abraham
Merge remote branch relea
s
e-
2
018
into
r
elease-2019
commit
|
commitdiff
|
tree
2019-01-30
Mark Abraham
Fix release n
o
tes issue links
commit
|
commitdiff
|
tree
2019-01-30
Mark Abr
a
ha
m
Fix releas
e
n
o
tes
is
s
ue links
commit
|
commitdiff
|
tree
2019-01-28
R
oland
S
chu
l
z
Res
o
lve C++14 TODOs
commit
|
commitdiff
|
tree
2019-01-28
Mark Abraham
Stop trying to check nvcc on Windows
commit
|
commitdiff
|
tree
2019-01-28
Mark Ab
r
aham
B
u
m
p CUDA
r
e
quir
e
ment to
9
.
0
commit
|
commitdiff
|
tree
2019-01-26
Roland Schulz
Fix clang warning
commit
|
commitdiff
|
tree
2019-01-25
Roland Schu
l
z
Require C++
1
4
commit
|
commitdiff
|
tree
2019-01-25
Mar
k
Abraham
Require
c
l
a
ng
3
.
6
commit
|
commitdiff
|
tree
2019-01-25
Mark Ab
r
aham
F
i
x
post-submi
t
build
commit
|
commitdiff
|
tree
2019-01-25
M
a
rk Abraham
B
u
mp required gcc
c
ompiler t
o
5
.
1
commit
|
commitdiff
|
tree
2019-01-25
Mark Abraha
m
Use
n
a
ti
v
e
c
make C++11
s
upp
o
rt
commit
|
commitdiff
|
tree
2019-01-24
Pau
l
Baue
r
Change
g
cov
to run on bs-
m
ic
commit
|
commitdiff
|
tree
2019-01-24
Paul Bauer
Chan
g
e gcov to
run
on bs-mic
commit
|
commitdiff
|
tree
2019-01-23
R
o
la
n
d
Schulz
Rename gmx Variant to Any
commit
|
commitdiff
|
tree
2019-01-23
Chri
s
tian Blau
Multidimensional data in
c
a
n
o
ni
c
al l
a
yout
.
commit
|
commitdiff
|
tree
2019-01-23
Paul
Bauer
Introdu
c
e string comparison function
commit
|
commitdiff
|
tree
2019-01-22
B
erk Hess
Add utility met
h
od to
N
b
n
xnPairlistGpu
commit
|
commitdiff
|
tree
2019-01-22
Be
r
k He
s
s
Remo
v
e now usused GPU
alloc/free
functions
commit
|
commitdiff
|
tree
2019-01-22
Berk Hess
Convert NbnxnPairlistG
p
u to
C++
commit
|
commitdiff
|
tree
2019-01-22
Mark Abraham
Remove init_md and
improv
e
init
_
em
commit
|
commitdiff
|
tree
next