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
Fix memory leak in PME
2018-03-07
Be
r
k
Hess
F
i
x
memory leak in
PME
commit
|
commitdiff
|
tree
2018-03-06
B
erk Hess
Conver
t
t_f
i
len
m
to C++
commit
|
commitdiff
|
tree
2018-03-05
Berk Hes
s
Leave nullptr opt in t
_
filenm
commit
|
commitdiff
|
tree
2018-03-02
Berk
H
ess
Fix
cppcheck
warning
commit
|
commitdiff
|
tree
2018-02-23
Berk Hes
s
Fix md integrator
w
ith N
o
se
-
Hoo
v
er coupling
commit
|
commitdiff
|
tree
2018-02-22
Berk
Hess
Simpli
f
y mdrun
tMPI thread spawning
commit
|
commitdiff
|
tree
2018-02-16
Berk Hess
Correct
m
ultisim MPI bar
r
ier
commit
|
commitdiff
|
tree
2018-02-14
Berk Hess
Remo
v
e support
f
or tpx version be
f
ore 58/gmx4
.
0
commit
|
commitdiff
|
tree
2018-02-14
Berk Hess
Fix
ra
n
g
e bug in add_selection_
g
roups in tngio
.
cpp
commit
|
commitdiff
|
tree
2018-02-14
B
erk Hess
Fix gr
o
mpp net
c
harge
check
commit
|
commitdiff
|
tree
2018-02-14
Berk Hess
Fix grom
p
p ne
t
c
ha
r
ge check
commit
|
commitdiff
|
tree
2018-02-08
Berk Hess
Use SIMD bon
d
e
d
s
w
ithout p
e
rturbed int
e
ractions
commit
|
commitdiff
|
tree
2018-02-08
Berk Hess
Allow bonds
wit
h
distance=0
commit
|
commitdiff
|
tree
2018-02-05
B
erk Hess
Set
c
utoff modif
i
ers in forcerec
commit
|
commitdiff
|
tree
2018-02-05
B
e
r
k Hess
Fix
a
sserti
o
n
f
ailure in T
P
I
commit
|
commitdiff
|
tree
2018-01-30
Berk He
s
s
R
emo
v
ed
u
n
used flag P
C
A
_CAN_R
E
AD_NO
D
E
commit
|
commitdiff
|
tree
2018-01-18
Be
r
k H
e
s
s
Fi
x
COMM removal on p
a
rt of
t
he system
commit
|
commitdiff
|
tree
2018-01-18
Berk Hess
A
d
d check in
g
rompp t
o
avoid as
s
ertion failure
commit
|
commitdiff
|
tree
2018-01-17
Berk Hess
Replace stderr prints in filen
m
.
cpp b
y
asse
r
t
s
commit
|
commitdiff
|
tree
2018-01-17
Berk H
e
s
s
R
e-enable GPU with walls and
1 energy grou
p
commit
|
commitdiff
|
tree
2018-01-16
Berk He
s
s
Remove
t
umbling ice-cube wa
r
n
i
ng with
S
D
commit
|
commitdiff
|
tree
2018-01-16
Be
r
k H
e
ss
Avoid
m
drun echo
i
ng "No
o
pt
i
on -multi"
commit
|
commitdiff
|
tree
2018-01-09
Berk Hess
Reword CP
U
/GP
U
imba
l
ance notes
commit
|
commitdiff
|
tree
2018-01-09
Berk Hes
s
Do no
t
turn on DLB at rep
l
ica exchange
commit
|
commitdiff
|
tree
2018-01-08
Ber
k
Hess
F
i
x
triclinic domain decompo
s
ition bug
commit
|
commitdiff
|
tree
2017-12-19
Berk Hess
Make acceler
a
tion c
o
rrection VCM mode work
commit
|
commitdiff
|
tree
2017-12-19
Berk
Hess
Make ov
e
rsu
b
scriptio
n
warning consistent
commit
|
commitdiff
|
tree
2017-12-14
Berk Hess
Require -n
t
m
p
i with sett
i
ng -ntomp
w
it
h
GPUs
commit
|
commitdiff
|
tree
2017-12-12
B
erk
H
ess
Check for lar
g
e en
e
rgy at
f
i
rs
t
step
commit
|
commitdiff
|
tree
2017-12-12
Berk
H
ess
Avoid
y
elli
n
g
a
bo
u
t
th
r
ead pinning twice
commit
|
commitdiff
|
tree
2017-12-11
B
erk Hess
Add grompp
n
o
t
e for PR pcouple
+ position re
s
traints
commit
|
commitdiff
|
tree
2017-12-10
Berk Hess
Remove SI
M
D warn
i
ng
for
A
M
D Zen
commit
|
commitdiff
|
tree
2017-12-10
B
e
rk Hess
Tone down no
t
e about
n
ot
pi
n
ning th
r
eads
commit
|
commitdiff
|
tree
2017-12-08
Berk Hess
Corr
e
ct Shake tes
t
t
o
l
e
r
ances
commit
|
commitdiff
|
tree
2017-12-08
Berk Hes
s
Add V
i
veca Lindahl as contrib
u
t
or
commit
|
commitdiff
|
tree
2017-12-07
Berk Hes
s
Choose fast
e
r
nbnxn S
I
MD k
e
rn
e
ls on AMD Zen
commit
|
commitdiff
|
tree
2017-12-05
Berk H
e
s
s
Fi
x
DD ex
a
ct continuation bug
commit
|
commitdiff
|
tree
2017-12-04
Berk Hess
F
ix pme gather
i
n double
with AVX(2
)
_128
commit
|
commitdiff
|
tree
2017-12-04
Berk H
e
ss
Merge "Merge branch release-2016
i
nto release-2018
.
.
.
commit
|
commitdiff
|
tree
2017-12-04
Berk Hess
Fixed initial tempera
t
ure reporting
commit
|
commitdiff
|
tree
2017-12-04
Berk Hess
U
p
da
t
e mdrun signal hel
p
te
x
t
commit
|
commitdiff
|
tree
2017-12-04
Berk Hess
Only stop at nst
l
i
s
t steps with -reprod
commit
|
commitdiff
|
tree
2017-12-03
Berk Hess
Clear vsit
e
velocities f
o
r s
i
mpl
e
integrators
commit
|
commitdiff
|
tree
2017-12-03
Berk Hess
T
ighten B-s
p
line m
o
duli
s
ingle precision test
t
olerance
.
.
.
commit
|
commitdiff
|
tree
2017-12-02
Berk Hess
Avoid
asserti
o
n fai
l
ure in AWH
commit
|
commitdiff
|
tree
2017-11-29
Berk Hess
Change the GPU SMT cut-off to qua
d
ratic
commit
|
commitdiff
|
tree
2017-11-28
Berk Hess
Update documention of
Nose
-
Hoover ou
t
pu
t
commit
|
commitdiff
|
tree
2017-11-28
Berk Hess
Refactor nbnxn exclusi
o
n se
t
ting
commit
|
commitdiff
|
tree
2017-11-28
Berk Hess
Extend g
r
o
mpp missing energ
y
term
m
essage
commit
|
commitdiff
|
tree
2017-11-27
Berk Hess
Ena
b
le auto thread
pi
n
n
in
g
w
ith
thread
l
imiting
commit
|
commitdiff
|
tree
2017-11-27
Berk Hess
Fi
x
PME GPU with walls
commit
|
commitdiff
|
tree
2017-11-25
Be
r
k
Hess
Fix c
o
mpi
l
e
r
w
ar
n
in
g
witho
u
t MPI
commit
|
commitdiff
|
tree
2017-11-24
Berk Hess
D
isabled CU
D
A t
i
m
i
ngs
commit
|
commitdiff
|
tree
2017-11-24
Berk H
e
s
s
Speed
u
p nbnxn bu
f
fer cl
e
a
ring
commit
|
commitdiff
|
tree
2017-11-24
Berk H
e
ss
Limit SMT w
i
th PME on GP
U
commit
|
commitdiff
|
tree
2017-11-23
B
erk
Hess
Updat
e
no
t
e in manual on SD
commit
|
commitdiff
|
tree
2017-11-23
B
e
r
k Hess
Cor
r
ect PME GPU timing
n
ami
n
g
commit
|
commitdiff
|
tree
2017-11-20
Berk
H
ess
Pr
e
vent PME tuning
e
xce
s
si
v
e grid scal
i
n
g
commit
|
commitdiff
|
tree
2017-11-19
B
e
rk
H
ess
Add SIM
D
for AWH
commit
|
commitdiff
|
tree
2017-11-16
Berk Hess
Al
s
o print
1x1
p
air-l
i
st set
u
p to l
o
g
commit
|
commitdiff
|
tree
2017-11-10
B
e
r
k
H
e
s
s
Fi
x
genion cha
r
ge summatio
n
accuracy
commit
|
commitdiff
|
tree
2017-11-02
Berk
Hess
Fi
x
Ekin at ste
p
0 with
C
OM removal
commit
|
commitdiff
|
tree
2017-11-02
Berk Hes
s
Add missing E
w
al
d
correc
t
io
n
for pme-user
commit
|
commitdiff
|
tree
2017-10-30
Berk He
s
s
R
e
move unused sign parameter from dih_
a
ngle()
commit
|
commitdiff
|
tree
2017-10-29
Berk He
s
s
Remove incorr
e
ct comment f
o
r
CHARMM tips3p
commit
|
commitdiff
|
tree
2017-10-24
Berk Hess
Fix gmx check for tprs w
i
th
d
i
f
ferent #atoms
commit
|
commitdiff
|
tree
2017-10-23
Berk Hess
Fix incorrect d
V
/dl
a
mbda f
o
r walls
commit
|
commitdiff
|
tree
2017-10-21
Berk
H
es
s
Merge "Mer
g
e branch rel
e
a
s
e-2016"
commit
|
commitdiff
|
tree
2017-10-20
Berk Hess
F
i
x
w
a
rning f
o
r confout w
i
th per
i
odic m
o
lecules
commit
|
commitdiff
|
tree
2017-10-18
Berk Hes
s
M
ade
CUDA PME te
x
t
ure reference cond
i
tional
commit
|
commitdiff
|
tree
2017-10-15
B
erk
H
ess
Improve
vsite par
a
llel checki
n
g
commit
|
commitdiff
|
tree
2017-10-12
Berk
H
ess
Simplify vir
i
al
h
andl
i
ng
commit
|
commitdiff
|
tree
2017-10-11
B
erk Hess
Di
s
abl
e
ARM Neon native rs
q
rt it
e
ration
commit
|
commitdiff
|
tree
2017-10-06
B
e
rk Hes
s
Add ac
c
eleration correction VCM mode
commit
|
commitdiff
|
tree
2017-10-06
B
erk Hess
Fix
m
ax_size() in allocator
.
h
commit
|
commitdiff
|
tree
2017-10-06
B
e
rk Hess
Add
SIMD intrins
i
cs v
e
r
sion of simple updat
e
commit
|
commitdiff
|
tree
2017-10-06
Be
r
k
Hess
Im
p
r
ove PaddedRVecVector resizing
commit
|
commitdiff
|
tree
2017-10-05
Berk
Hess
Make
SIMD amb
i
gu
o
us test work with
f
loat/dou
b
le
o
nly
commit
|
commitdiff
|
tree
2017-10-04
Berk Hess
Remove a force
buffer a
r
gume
n
t
f
rom
IForceProvi
d
er
commit
|
commitdiff
|
tree
2017-10-03
Berk Hess
M
ove
c
allin
g
o
f
sp
e
cial force f
u
ncti
o
ns
commit
|
commitdiff
|
tree
2017-10-02
B
erk Hess
Remove hybrid gpu+cpu non
b
onded mode
commit
|
commitdiff
|
tree
2017-09-25
Berk H
e
ss
Put rerun s
t
ate preparation in a function
commit
|
commitdiff
|
tree
2017-09-25
B
erk
Hess
Set global state o
n
ma
s
ter
r
ank only
commit
|
commitdiff
|
tree
2017-09-23
Be
r
k
H
ess
Fix gr
o
mpp w
i
th
A
ndersen massive and no COM re
m
oval
commit
|
commitdiff
|
tree
2017-09-20
Berk Hess
Change nb
n
xn indexing to templates
commit
|
commitdiff
|
tree
2017-09-15
Be
r
k
Hess
Remove
n
b-parameters from t_f
o
r
cerec
commit
|
commitdiff
|
tree
2017-09-14
Berk Hess
F
i
x nbnxn SIMD 2
x
NN PME tabulat
e
d ke
r
nel
commit
|
commitdiff
|
tree
2017-09-12
Berk Hess
Fix
exception in SIM
D
LJ
PME solve
commit
|
commitdiff
|
tree
2017-09-12
Berk He
s
s
Do
not p
a
s
s
state
t
o
i
n
it_r
e
plica_exchange
commit
|
commitdiff
|
tree
2017-09-11
Berk Hess
Fix
P
B
C b
u
gs
in the swa
p
code
commit
|
commitdiff
|
tree
2017-09-09
B
e
r
k Hess
Av
o
id inf in S
I
MD double sq
r
t()
commit
|
commitdiff
|
tree
2017-09-07
Berk Hess
Fix FEP sta
t
e with reru
n
commit
|
commitdiff
|
tree
2017-09-04
Berk Hess
Fix two nbnxn search indexing bu
g
s
commit
|
commitdiff
|
tree
2017-09-04
Berk Hes
s
C
onsoli
d
ate architecture booleans
commit
|
commitdiff
|
tree
2017-09-03
Berk
H
e
s
s
P
u
t md
r
un option
s
in struct
s
commit
|
commitdiff
|
tree
2017-09-02
Berk
Hes
s
Put all domdec options in
a
struct
commit
|
commitdiff
|
tree
2017-09-02
Berk
He
s
s
Fix mdrun
-
nb optio
n
p
o
inter
commit
|
commitdiff
|
tree
2017-09-01
Berk Hess
Fix md
r
un -
n
b option
poin
t
e
r
commit
|
commitdiff
|
tree
2017-08-29
B
erk He
s
s
Make
pull po
t
ential registration thread-sa
f
e
commit
|
commitdiff
|
tree
2017-08-29
B
erk Hess
Set
d
e
fault GMX_OPENMP_MAX_THREADS to
6
4
commit
|
commitdiff
|
tree
next