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
Detect AVX-512 FMA units to choose best SIMD
2016-11-23
Ber
k
He
s
s
Us
e
templating in checkpoi
n
t
.
cpp
commit
|
commitdiff
|
tree
2016-11-01
Berk
Hess
Fix
time lab
e
l print in gmx va
n
hove
commit
|
commitdiff
|
tree
2016-10-29
Berk Hess
A
d
d gmx dump option for printing parameters
commit
|
commitdiff
|
tree
2016-10-28
B
e
rk He
s
s
D
L
B ca
n
now turn
o
ff
,
whe
n
s
lo
w
e
r
commit
|
commitdiff
|
tree
2016-10-28
Be
r
k
H
ess
Fix
DLB
t
iming with CUDA and O
p
enCL
commit
|
commitdiff
|
tree
2016-10-15
Berk Hess
Move ene
r
gyhistory_t out of t_state
commit
|
commitdiff
|
tree
2016-10-14
B
erk H
e
ss
Apply Berendsen P-coup
l
e at nstpcoup
l
e
steps
commit
|
commitdiff
|
tree
2016-10-13
Berk H
e
ss
Extend mtop_l
o
oku
p
.
h
commit
|
commitdiff
|
tree
2016-10-12
Berk H
e
s
s
Fixed e
x
ception in
u
s
used
r
e
s
u
l
t
commit
|
commitdiff
|
tree
2016-10-12
Berk Hess
Fixed p
r
int bug
in gmx wham
commit
|
commitdiff
|
tree
2016-10-12
Berk
He
s
s
Refactor N
P
T
energy
calculation
commit
|
commitdiff
|
tree
2016-10-12
Be
r
k
Hess
Restructure le
a
p-frog integrators
commit
|
commitdiff
|
tree
2016-10-11
Berk Hess
Spe
e
d up mtop_util at
o
m l
o
okup
commit
|
commitdiff
|
tree
2016-10-08
Berk H
e
ss
Add readConf
A
ndTopology
commit
|
commitdiff
|
tree
2016-10-07
Berk Hes
s
Changed fr->f_novirsum
t
o PaddedRVecVecto
r
commit
|
commitdiff
|
tree
2016-10-01
Berk Hess
Fix
i
nputrec initi
a
l
iz
a
tion i
n
4 tools
commit
|
commitdiff
|
tree
2016-09-29
Berk
H
es
s
Use std::v
e
ctor i
n
t_state
commit
|
commitdiff
|
tree
2016-09-29
Berk Hess
Add flags
for optional t_atom
s
e
ntries
commit
|
commitdiff
|
tree
2016-09-22
Berk Hess
Fix gcc war
n
ing
i
n AlignedA
l
locato
r
commit
|
commitdiff
|
tree
2016-09-20
Ber
k
Hess
Remov
e
state
d
u
plication in
serial runs
commit
|
commitdiff
|
tree
2016-09-16
Ber
k
Hess
Fi
x
ed unused variables in
d
o
m
de
c
.
cpp
commit
|
commitdiff
|
tree
2016-09-16
Ber
k
Hess
Merge branch release-20
1
6
commit
|
commitdiff
|
tree
2016-09-16
Berk
H
e
ss
Made distance re
s
t
r
aints work
w
i
t
h thread
s
a
nd DD
commit
|
commitdiff
|
tree
2016-09-13
Berk Hess
M
oved
e
xp
a
nded en
s
emble history to pointer in
t
_state
commit
|
commitdiff
|
tree
2016-09-13
Berk Hess
C
h
a
n
ge ED a
n
d swapstate to pointers in t_state
commit
|
commitdiff
|
tree
2016-09-12
Berk Hess
Add
c
onst to
thread-MPI function
s
commit
|
commitdiff
|
tree
2016-09-10
B
e
rk H
e
ss
Remove conti
n
uatio
n
fro
m
con
v
ert_tpr
commit
|
commitdiff
|
tree
2016-09-06
Berk Hess
Fix bug
with conjugate-g
r
adient and OpenMP
commit
|
commitdiff
|
tree
2016-09-06
Berk Hess
Consolidate MD
a
lgor
i
thm atom setup
commit
|
commitdiff
|
tree
2016-09-05
Berk Hess
Re-enable f
l
ex
i
ble constraints w
i
th DD
commit
|
commitdiff
|
tree
2016-09-04
B
erk Hess
M
e
rge
b
ranch relea
s
e-2016
commit
|
commitdiff
|
tree
2016-09-03
Berk Hess
C
l
e
an up PME flags variable use
commit
|
commitdiff
|
tree
2016-09-02
B
e
rk Hes
s
Merge
b
ranch rele
a
se
-
5-1 into release-2016
commit
|
commitdiff
|
tree
2016-09-02
B
e
rk Hess
Fix Parr
i
ne
l
l
o
-Rah
m
a
n
with
n
stpcouple>1
commit
|
commitdiff
|
tree
2016-08-30
Berk
H
ess
Make viri
a
l reproducible
commit
|
commitdiff
|
tree
2016-08-27
Be
r
k Hess
R
e
d
u
c
e round
i
ng er
r
ors i
n
SETTLE
commit
|
commitdiff
|
tree
2016-08-24
Be
r
k
Hess
Fix E
w
ald surface+3DC corrections
commit
|
commitdiff
|
tree
2016-08-24
Berk Hess
Mer
g
e
branch release-5
-
1 int
o
rele
a
s
e
-2016
commit
|
commitdiff
|
tree
2016-08-23
Berk H
e
ss
Remo
v
e v
a
ri
a
ble preci
s
ion gro writing
commit
|
commitdiff
|
tree
2016-08-17
Berk
H
e
ss
Fixed opening o
f
wal
l
t
a
ble
files
commit
|
commitdiff
|
tree
2016-08-15
Berk Hess
Reduce
FE pair-list
m
emory usage
commit
|
commitdiff
|
tree
2016-08-10
Berk Hess
F
ix dea
d
lock with
thre
a
d-
M
PI
commit
|
commitdiff
|
tree
2016-08-09
Berk He
s
s
F
i
x twin-cutof
f
for
G
PU LJ pot-switch
commit
|
commitdiff
|
tree
2016-07-07
Berk He
s
s
Relax p
u
ll PBC chec
k
commit
|
commitdiff
|
tree
2016-07-05
B
e
r
k Hess
A
dd chec
k
s
for to
o
much
m
emo
r
y in g_nmeig
commit
|
commitdiff
|
tree
2016-07-03
Berk Hess
Add grom
p
p
c
heck fo
r
p
u
ll g
r
oup
commit
|
commitdiff
|
tree
2016-06-28
Berk Hess
Properly reset
C
UDA applicati
o
n
clocks
commit
|
commitdiff
|
tree
2016-06-27
Be
r
k H
e
ss
Use sy
s
conf(_SC_NPROCESSO
R
S_ONLN)
commit
|
commitdiff
|
tree
2016-06-26
Berk Hess
Fix vsite bug with MPI
+
OpenMP
commit
|
commitdiff
|
tree
2016-06-24
B
e
rk H
e
s
s
Fix Verlet b
u
ffer c
a
lculat
i
o
n
with
nstlist=1
commit
|
commitdiff
|
tree
2016-06-23
B
e
rk Hess
M
ore accurate GPU
l
ist splitting
commit
|
commitdiff
|
tree
2016-06-22
Berk H
e
ss
Upd
a
ted OpenC
L
TOD
O
List
.
txt
commit
|
commitdiff
|
tree
2016-06-22
B
e
rk Hess
Add nbnxn pair-l
i
st re
b
alanci
n
g
commit
|
commitdiff
|
tree
2016-06-22
B
e
rk Hess
Remove OpenMP overhead at high parallelizati
o
n
commit
|
commitdiff
|
tree
2016-06-22
Be
r
k Hess
Co
r
rect GPU pair estim
a
te for list
splitting
commit
|
commitdiff
|
tree
2016-06-21
Berk Hes
s
Fix bug wit
h
fb
p
osres+MPI+Open
M
P
commit
|
commitdiff
|
tree
2016-06-20
Berk
Hess
Increased tpx_
i
ncompa
t
ible_vers
i
on to 30
commit
|
commitdiff
|
tree
2016-06-19
B
erk Hess
Remove
w
a
rnings on checkpoint mismatch
commit
|
commitdiff
|
tree
2016-06-17
B
e
rk Hes
s
R
e
move std::
t
h
r
e
a
d::h
a
rdware_conc
u
r
re
n
cy()
commit
|
commitdiff
|
tree
2016-06-14
Berk Hess
Fix O
p
enC
L
e
r
ror
w
ith em
p
ty domain
s
commit
|
commitdiff
|
tree
2016-06-13
Berk H
e
ss
Han
d
le
c
onstraint err
o
rs with E
M
commit
|
commitdiff
|
tree
2016-06-07
Be
r
k
Hess
Fix data r
a
ce in hwinfo with thread-MPI
commit
|
commitdiff
|
tree
2016-06-03
Ber
k
Hess
Handle pa
r
t
ially
f
rozen and constrained at
o
ms
commit
|
commitdiff
|
tree
2016-05-31
Berk Hess
Re
p
osition nbnxn filler particles
commit
|
commitdiff
|
tree
2016-05-31
Berk
H
e
s
s
Avoid numeri
c
a
l
overf
l
ow w
i
th overlapping
a
toms
commit
|
commitdiff
|
tree
2016-05-31
Ber
k
H
e
ss
Add check for finite ener
g
ies
commit
|
commitdiff
|
tree
2016-05-30
Berk Hess
Add grompp check
f
or unbound atoms
commit
|
commitdiff
|
tree
2016-05-23
Berk He
s
s
F
ix bug in v-rescale thermostat & replica ex
c
hang
e
commit
|
commitdiff
|
tree
2016-05-10
Berk Hess
Op
t
imiz
e
d
th
e
vsit
e
threadin
g
commit
|
commitdiff
|
tree
2016-05-10
Berk Hess
Fix C
U
DA
s
hmem
bug
commit
|
commitdiff
|
tree
2016-05-10
Berk He
s
s
Suppo
r
t cmap wi
t
h
Q
MMM
commit
|
commitdiff
|
tree
2016-05-08
Be
r
k Hess
Up
d
ate
m
d
r
u
n termi
n
ation
i
nfo
commit
|
commitdiff
|
tree
2016-05-06
Berk H
e
ss
OpenMP paralle
l
ization for pull
commit
|
commitdiff
|
tree
2016-04-20
Ber
k
Hess
Fix pull l
e
g
end with e
x
t
e
rn
a
l potential
commit
|
commitdiff
|
tree
2016-04-19
Berk Hess
A
l
low rcoulomb
>
r
vdw with PME
commit
|
commitdiff
|
tree
2016-04-19
Ber
k
Hess
Bro
a
dcast
p
ull exter
n
al potential
p
r
ovider
string
commit
|
commitdiff
|
tree
2016-04-19
Berk Hess
F
ix
g
mx
h
bond g
r
oup
o
v
e
r
lap check
commit
|
commitdiff
|
tree
2016-04-14
Berk He
s
s
Add QMMM checks
commit
|
commitdiff
|
tree
2016-04-03
Be
r
k He
s
s
Correct nrdf for
1D/2D systems
commit
|
commitdiff
|
tree
2016-03-31
Berk Hess
Fix includes in readp
u
ll
.
cpp
commit
|
commitdiff
|
tree
2016-03-31
Berk Hess
Ad
d
optio
n
for extern
a
l pu
l
l potential
commit
|
commitdiff
|
tree
2016-03-30
Berk H
e
ss
Corre
c
t
m
drun tMPI (non-)paralle
l
error messa
g
e
commit
|
commitdiff
|
tree
2016-03-26
Berk Hess
Add real
/
SI
M
D tem
p
late for LJ-
1
4
p
airs
commit
|
commitdiff
|
tree
2016-03-22
Berk Hess
Avoid ass
e
rtion failure
i
n
pme_l
o
adbal
_
do
commit
|
commitdiff
|
tree
2016-03-22
Berk Hess
Make
g
m
x vanhove work without
P
B
C
commit
|
commitdiff
|
tree
2016-03-22
Ber
k
Hess
LJ co
m
bination rule kern
e
l
s for CUDA
commit
|
commitdiff
|
tree
2016-03-21
Berk Hess
Moved pull initia
l
ization back to mdru
n
ner
commit
|
commitdiff
|
tree
2016-03-18
Berk H
e
s
s
Fix
non-normalizat
i
on
o
f FFT autocorr
commit
|
commitdiff
|
tree
2016-03-14
Berk
Hess
Remove r
e
strictio
n
on
d
ihdraltypes order
commit
|
commitdiff
|
tree
2016-03-12
Be
r
k He
s
s
Spli
t
off Fermi kern
e
l from C
U
DA kern
e
l
commit
|
commitdiff
|
tree
2016-03-09
Ber
k
He
s
s
Fix Ew
a
ld 3DC dipole with Verlet scheme
commit
|
commitdiff
|
tree
2016-03-04
Berk He
s
s
C
o
nverted csettle() to use
r
eal/SimdReal template
commit
|
commitdiff
|
tree
2016-03-03
Berk Hess
U
s
e SIMD tr
a
n
s
pose scat
t
e
r
i
n bondeds
commit
|
commitdiff
|
tree
2016-03-03
B
e
rk Hess
U
se rvec4 fo
r
l
i
s
ted
f
o
rce buff
e
r
commit
|
commitdiff
|
tree
2016-02-27
Ber
k
Hess
Remove epsfac from GPU kernel inner-l
o
ops
commit
|
commitdiff
|
tree
2016-02-27
Berk Hess
Minor code r
e
ordering i
n
G
P
U
k
ernel
s
commit
|
commitdiff
|
tree
2016-02-26
Berk Hess
Fix compila
t
ion
with Simd4
F
loat, withou
t
Simd
4
Doubl
e
commit
|
commitdiff
|
tree
2016-02-19
Berk Hess
Fix excess
i
ve list sp
l
itting
commit
|
commitdiff
|
tree
2016-02-17
Be
r
k Hess
Renamed nbn
x
n static const ints
commit
|
commitdiff
|
tree
2016-02-11
B
e
rk
H
ess
A
d
d SI
M
D
version of pbc_dx_aiuc
commit
|
commitdiff
|
tree
next