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
Move constraint and bonded filtering info into DDSystemInfo
2019-09-04
Ber
k
Hess
Mov
e
constraint a
n
d
bonded filterin
g
inf
o
into DDSyst
e
mInfo
commit
|
commitdiff
|
tree
2019-09-03
Berk Hess
Extract DDSyste
m
Info from gmx_domdec_comm_t
commit
|
commitdiff
|
tree
2019-09-03
Be
r
k Hess
Unify man
u
al and a
u
t
o DD grid choices
commit
|
commitdiff
|
tree
2019-08-20
M
a
rk Abraham
Re
d
u
c
e cosine
a
cceleration quantity properly
commit
|
commitdiff
|
tree
2019-08-20
Berk Hess
Fix
m
issi
n
g
bonded forces
w
ith
CUDA GPUs a
n
d DD
commit
|
commitdiff
|
tree
2019-08-05
B
e
rk Hess
Change ForceOutpu
t
s to a clas
s
commit
|
commitdiff
|
tree
2019-08-01
Paul B
a
uer
Merge r
e
lease-2019 into master
commit
|
commitdiff
|
tree
2019-07-31
Berk Hes
s
Remove unused CGLO_INITI
A
LIZAT
I
ON
commit
|
commitdiff
|
tree
2019-07-31
Ber
k
Hess
Remove vcm removal fr
o
m compute_g
l
ob
a
ls()
commit
|
commitdiff
|
tree
2019-07-30
B
e
rk Hess
Use in
v
s
q
rt and
cbrt in
f
ree energy ker
n
el
commit
|
commitdiff
|
tree
2019-07-29
Berk Hess
F
i
x segmentation
f
a
u
lt
w
ith
cosine pulling
commit
|
commitdiff
|
tree
2019-07-28
Ber
k
Hess
R
emoved generaliz
e
d reactio
n
-field
commit
|
commitdiff
|
tree
2019-07-22
Szilá
r
d
Páll
Conditionall
y
p
in GPU
-
r
elated grid da
t
a
commit
|
commitdiff
|
tree
2019-07-05
Berk Hess
Change affinity enum to enum class
commit
|
commitdiff
|
tree
2019-07-02
Berk Hess
Re
f
actor
t
hread affinity
ch
e
c
king
commit
|
commitdiff
|
tree
2019-06-26
Berk Hess
Remove
t
abulation
from f
r
ee-energy ker
n
el
commit
|
commitdiff
|
tree
2019-06-17
Berk
H
e
s
s
R
e
m
ove
u
nused nbnxm
i
nc
l
u
d
e files
commit
|
commitdiff
|
tree
2019-06-10
Berk H
e
ss
Fix gm
x
wham with angle
geometries
commit
|
commitdiff
|
tree
2019-05-14
B
erk
H
ess
Make all
do_
f
o
rce_l
o
wl
e
v
e
l() input
c
onst
commit
|
commitdiff
|
tree
2019-05-14
B
erk
Hess
Correct user guide postion
restra
i
n
t
virial
commit
|
commitdiff
|
tree
2019-05-04
Berk Hess
Re
m
ove PME excl
u
sion correction
commit
|
commitdiff
|
tree
2019-05-03
Berk Hess
R
emove
d
non-exi
s
tent AWH m
d
p
o
p
t
ion
commit
|
commitdiff
|
tree
2019-05-03
B
erk He
s
s
Con
v
ert
manage_threadi
n
g_t and gmx_enerdata_t to C++
commit
|
commitdiff
|
tree
2019-04-30
B
e
rk Hess
Add con/de
s
t
r
uctor for t_forcetable
commit
|
commitdiff
|
tree
2019-04-30
Berk Hes
s
Conve
r
t Dispe
r
sionCorrection t
o
a class
commit
|
commitdiff
|
tree
2019-04-24
Szil
á
rd Páll
Fi
x
CUDA fal
l
back
s
hmem gather re
d
uct
i
on
commit
|
commitdiff
|
tree
2019-04-18
Sz
i
lárd Pál
l
Fix w
a
rnings
& c
o
nsolidate d
e
clarations
commit
|
commitdiff
|
tree
2019-04-18
M
a
rk Abraham
Mo
v
e p
u
ll work struct out of input
r
ec
commit
|
commitdiff
|
tree
2019-04-18
Mark Abrah
a
m
Improve swapcoords session lifetime manageme
n
t
commit
|
commitdiff
|
tree
2019-04-17
Ber
k
Hess
Remov
e
group scheme search code
commit
|
commitdiff
|
tree
2019-04-17
Berk Hess
Simpli
f
y vsite PBC hand
l
in
g
commit
|
commitdiff
|
tree
2019-04-16
Szilárd
P
á
l
l
Gr
o
up scheme related cle
a
nup
commit
|
commitdiff
|
tree
2019-04-16
Sz
i
lárd
Páll
Remove Group schem
e
neighbor s
e
a
rch wrapp
e
r
commit
|
commitdiff
|
tree
2019-04-16
Paul Bauer
Fix of
f
-by-one error in gmx
c
luster
commit
|
commitdiff
|
tree
2019-03-28
Mark Abraham
Move
D
o
m
decOptions into its o
w
n
h
eader
commit
|
commitdiff
|
tree
2019-03-26
Szilárd Pál
l
Skip PB
C
calcul
a
tion
when
th
e
re are no listed forces
commit
|
commitdiff
|
tree
2019-03-26
S
z
ilárd Páll
do_force_
c
utsVERLE
T
cleanu
p
commit
|
commitdiff
|
tree
2019-03-25
Berk Hess
Convert nb
n
xn_pa
i
rlist_s
e
t_t to class Pairl
i
stSet
commit
|
commitdiff
|
tree
2019-03-25
Artem Zhmurov
Rem
o
ve
unused hea
d
ers
commit
|
commitdiff
|
tree
2019-03-15
B
e
rk He
s
s
C
h
a
n
g
e
n
bnxn_search to cl
a
ss PairSe
a
rch
commit
|
commitdiff
|
tree
2019-03-15
Berk Hess
Extract Doma
i
nSetup from nbn
x
n_s
e
arch
commit
|
commitdiff
|
tree
2019-03-14
Be
r
k Hess
Change nb
n
x
m
macros t
o
constexpr
commit
|
commitdiff
|
tree
2019-03-14
B
erk He
s
s
M
o
ve
f
un
c
tions to gridset
.
c
p
p
commit
|
commitdiff
|
tree
2019-03-14
B
e
rk Hess
Add nb
n
xm GridSet c
l
ass
commit
|
commitdiff
|
tree
2019-03-12
Berk
Hess
Move nbn
x
m atom macros to atomdata
.
h
commit
|
commitdiff
|
tree
2019-03-07
Mark A
b
r
a
h
am
Elim
i
nate mdlib/m
d
run
.
h
commit
|
commitdiff
|
tree
2019-03-05
Szilárd
P
áll
Relax
O
penCL gather k
e
rnel
b
arrier on AMD
commit
|
commitdiff
|
tree
2019-03-05
B
erk H
e
ss
Move
nbnxm atomdata type
s
to atomdata
.
h
commit
|
commitdiff
|
tree
2019-02-28
Berk
H
e
s
s
Use uniqu
e
_
ptr in nonbo
n
ded_verl
e
t_t
commit
|
commitdiff
|
tree
2019-02-27
Berk Hess
Clean up di
s
p
e
rsioncorrec
t
i
on
.
cp
p
commit
|
commitdiff
|
tree
2019-02-27
B
e
rk Hess
Fix
4 compilers warnings
commit
|
commitdiff
|
tree
2019-02-26
Ber
k
Hess
C
o
rrect gromp
p
index fil
e
error mess
a
ge
commit
|
commitdiff
|
tree
2019-02-26
Berk Hess
Cle
a
n up m
t
o
p pbc functions
commit
|
commitdiff
|
tree
2019-02-22
Be
r
k
H
ess
For
m
alize
dynamic pruning w
i
th GPU emulation
commit
|
commitdiff
|
tree
2019-02-19
Paul B
a
uer
Cha
n
ge
icc-18 to no-hwloc
commit
|
commitdiff
|
tree
2019-02-01
B
erk Hess
F
ix inc
o
rrect LJ repul
s
ion force swi
t
c
hing on GPUs
commit
|
commitdiff
|
tree
2019-01-23
Berk
Hess
Fix
e
rror wi
t
h 2D/3D DLB
commit
|
commitdiff
|
tree
2019-01-07
Kevi
n
B
o
y
d
Clean up e
k
ind
s
truct
commit
|
commitdiff
|
tree
2019-01-03
Berk Hess
Fix se
g
menta
t
ion
fault in D
D
code
commit
|
commitdiff
|
tree
2018-12-21
B
e
rk H
e
ss
Improve nbnxn cjFr
o
mCi()
function
commit
|
commitdiff
|
tree
2018-12-21
Kev
i
n Boyd
Free
global_stat at end o
f
d
o_md
commit
|
commitdiff
|
tree
2018-12-21
Kevin Boyd
Call wal
l
cycle counte
r
clea
n
up functio
n
commit
|
commitdiff
|
tree
2018-12-21
Kevin Boyd
F
ix leak in legacymd
r
unoptions
commit
|
commitdiff
|
tree
2018-12-21
K
e
vin Boyd
Fix
small
leak i
n
fo
r
cerec
commit
|
commitdiff
|
tree
2018-12-20
Szilárd Páll
Fix CUDA compiled target-device c
o
mpatibilit
y
che
c
k
commit
|
commitdiff
|
tree
2018-12-20
Szilárd Páll
Correct
C
UDA c
o
mpatib
i
lit
y
che
c
k
commit
|
commitdiff
|
tree
2018-12-12
B
erk
H
ess
Temporary
fix for OpenCL PME gathe
r
commit
|
commitdiff
|
tree
2018-12-10
Mar
k
A
brah
a
m
Make only md
r
un repor
t
p
rocess ID
commit
|
commitdiff
|
tree
2018-12-06
Sz
i
lá
r
d
P
áll
Add Bonded GP
U
launch
o
v
e
r
head cy
c
le subcounte
r
commit
|
commitdiff
|
tree
2018-12-06
Szilárd Pál
l
Swap the or
d
er of GPU bo
n
d
e
d and nonbo
n
ded
l
au
n
ch
commit
|
commitdiff
|
tree
2018-12-06
Sz
i
lárd Pá
l
l
Fi
x
conditi
o
nal in
n
onlocal nbnxn G
P
U
work ski
p
ping
commit
|
commitdiff
|
tree
2018-12-06
Szil
á
r
d
P
á
ll
S
p
lit nbn
x
n input copy and
kernel launch
commit
|
commitdiff
|
tree
2018-12-05
Szilárd Páll
Correc
t
t
h
rea
d
c
ount in
t
he PME GP
U
reduction
commit
|
commitdiff
|
tree
2018-12-05
Berk
H
ess
Make
large PME grids w
o
rk on GPU
commit
|
commitdiff
|
tree
2018-12-03
P
aul Bauer
Fix ene
r
gy hist
o
r
y
readin
g
commit
|
commitdiff
|
tree
2018-11-26
Berk Hess
Fix FP exc
e
p
t
ion
i
n pull code
commit
|
commitdiff
|
tree
2018-11-16
B
e
r
k
H
e
ss
g
r
ompp now ch
e
c
k
s tau-p
>
=2*tau-t with
NH+PR
commit
|
commitdiff
|
tree
2018-11-01
Berk
Hess
F
ix broken update groups
commit
|
commitdiff
|
tree
2018-10-31
Berk Hess
F
i
x FP exception in ene
r
g
y
reductio
n
commit
|
commitdiff
|
tree
2018-10-31
Berk H
e
ss
Cor
r
ect g
r
ompp nstexp
a
n
d
e
d/n
s
tc
a
l
cenergy c
h
e
c
k
commit
|
commitdiff
|
tree
2018-10-24
Paul
Bauer
Updat
e
QM gaussia
n
inter
f
ace
commit
|
commitdiff
|
tree
2018-10-23
Berk He
s
s
Add mi
s
sing constraint
t
e
rm t
o
deltaH
commit
|
commitdiff
|
tree
2018-10-13
Mark
Abraham
Quiet co
m
pil
e
r warnin
g
s
commit
|
commitdiff
|
tree
2018-10-13
V
iacheslav Bolnykh
Up
d
a
t
ed
n
ame
of in
t
em
o
l
e
cular exclu
s
ion
s
function
commit
|
commitdiff
|
tree
2018-10-13
Mark A
b
raha
m
Deprecate vario
u
s functionali
t
y
in GROMACS 2019
commit
|
commitdiff
|
tree
2018-10-09
Be
r
k Hess
Fix
compiler warning
commit
|
commitdiff
|
tree
2018-10-03
B
e
rk Hes
s
Remove unneces
s
ary
c
learing in gmxc
p
p
commit
|
commitdiff
|
tree
2018-10-03
Berk Hess
Convert gmx
_
cpp
to C++
commit
|
commitdiff
|
tree
2018-09-30
Ber
k
Hess
Corr
e
ct upd
a
t
e grou
p
ang
l
e
param type
commit
|
commitdiff
|
tree
2018-09-29
Mar
k
Abraham
Remove NVM
L
s
u
pp
o
rt
commit
|
commitdiff
|
tree
2018-09-29
Szilárd P
á
ll
Fix co
n
s
t
raints cycle c
o
unting
commit
|
commitdiff
|
tree
2018-09-29
Berk Hess
Refactor
i
ng in calc_verletbu
f
.
cpp
commit
|
commitdiff
|
tree
2018-09-20
Paul Bauer
Always use mtop cons
t
ru
c
tor
commit
|
commitdiff
|
tree
2018-09-20
Ber
k
H
e
s
s
Fix type
b
ug in tril
i
n
ic DD code
commit
|
commitdiff
|
tree
2018-09-19
Berk H
e
ss
C
onv
e
r
t
gmx_cmap_t to C++
commit
|
commitdiff
|
tree
2018-09-19
Berk Hess
Con
v
ert gmx_ffparams_t
t
o
C+
+
commit
|
commitdiff
|
tree
2018-09-18
Berk Hess
R
efactor ddbox
h
a
ndling
commit
|
commitdiff
|
tree
2018-09-17
B
erk Hess
C
hang
e
pointers to InteractionList
to references
commit
|
commitdiff
|
tree
2018-09-14
B
e
rk Hess
Refac
t
or
getAt
o
mGro
u
pDistribution()
commit
|
commitdiff
|
tree
2018-09-14
B
erk Hess
C
hang
e
gmx_moltype_t
.
ilist to
I
nteraction
L
ists
commit
|
commitdiff
|
tree
next