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 ns.h and nsgrid.h to mdlib/
2015-11-03
B
e
rk Hess
Fix
n
o wallcycle support
commit
|
commitdiff
|
tree
2015-11-03
Ber
k
Hess
Removed nbnxn kernel blendv opti
m
i
z
ation
commit
|
commitdiff
|
tree
2015-11-02
Berk Hess
Fix intermolecular
i
nteract
i
o
n
s with small mols
commit
|
commitdiff
|
tree
2015-10-15
Berk
H
ess
Fixed nb
n
xn_
4
xN performance re
g
ression
commit
|
commitdiff
|
tree
2015-10-07
Berk Hess
Fix b
u
gs w
i
th int
e
rmo
l
interacti
o
ns and D
D
commit
|
commitdiff
|
tree
2015-10-01
Berk Hess
Rem
o
ved CUDA polling wait
commit
|
commitdiff
|
tree
2015-09-27
B
e
rk
Hess
Move
gmx_
d
omdec_comm_t defini
t
ion
commit
|
commitdiff
|
tree
2015-09-22
Berk Hes
s
Remov
e
d useless multiple s
h
ifts in pbc
.
cpp
commit
|
commitdiff
|
tree
2015-09-16
B
e
rk Hess
Spl
i
t nbnxn_
g
rid
.
c
off from nb
n
xn_
s
ear
c
h
.
c
commit
|
commitdiff
|
tree
2015-09-15
B
e
rk Hess
Detec
t
i
ncorr
e
ct
cy
c
l
e
counting
commit
|
commitdiff
|
tree
2015-08-25
Berk Hess
S
i
mplify changing the tpx_
v
ersio
n
commit
|
commitdiff
|
tree
2015-08-14
B
e
rk Hess
Make mdrun
-
n
t work again
commit
|
commitdiff
|
tree
2015-08-13
Berk Hess
Added set_pull_coord_refere
n
ce_value
commit
|
commitdiff
|
tree
2015-08-12
Berk Hess
Added const
q
ualifi
e
rs to cor
e
MD routines
commit
|
commitdiff
|
tree
2015-07-08
Berk Hess
Sep
a
rated bo
n
d
e
d and Ew
a
ld correctio
n
thread
i
n
g
commit
|
commitdiff
|
tree
2015-07-06
Be
r
k Hess
Fix too
s
m
al
l
GPU pai
r
count estimates
commit
|
commitdiff
|
tree
2015-07-06
B
e
rk Hess
Fix bug in GPU
l
i
s
t b
a
lancing
commit
|
commitdiff
|
tree
2015-07-05
Berk Hess
Fix DD DLB
state
issue
commit
|
commitdiff
|
tree
2015-07-05
Berk Hess
Fix
b
ug in GPU l
i
st balancing
commit
|
commitdiff
|
tree
2015-07-04
Berk H
e
ss
Obey Ope
n
MP thread count limit with t
M
PI
commit
|
commitdiff
|
tree
2015-07-04
B
erk Hess
F
ix tw
o
PME DLB trigger
i
ssue
s
commit
|
commitdiff
|
tree
2015-07-03
Be
r
k Hes
s
Correct grompp pull warnin
g
mess
a
ge
commit
|
commitdiff
|
tree
2015-06-30
Berk Hess
Fix i
n
consiste
n
t Open
M
P automation
commit
|
commitdiff
|
tree
2015-06-30
Berk Hess
enabled
1 PP + 1 PM
E
node
commit
|
commitdiff
|
tree
2015-06-30
Berk Hess
Add c
h
e
c
ks for inefficient resource usage
commit
|
commitdiff
|
tree
2015-06-29
B
e
rk Hess
Improve
D
LB+PME tun
i
ng with
G
PU
s
commit
|
commitdiff
|
tree
2015-06-27
Berk Hess
Improve p
a
ir search
t
hr
e
ad
load balance
commit
|
commitdiff
|
tree
2015-06-27
B
e
r
k
Hess
Impr
o
ved the i
n
tra-GPU load
b
alancing
commit
|
commitdiff
|
tree
2015-06-27
Berk Hess
Reduce the use of nbnxn_co
n
s
t
s
.
h
commit
|
commitdiff
|
tree
2015-06-27
Berk Hess
C
orrec
t
ed nstcalclr/nstfep/n
s
t
_
repl_ex checks
commit
|
commitdiff
|
tree
2015-06-26
Berk Hes
s
Fi
x
ed Ve
r
l
e
t b
u
ffer i
s
sue with 2-wide SIMD
commit
|
commitdiff
|
tree
2015-06-25
Berk Hess
I
n
termolec
u
l
ar
b
onded interaction support
a
dded
commit
|
commitdiff
|
tree
2015-06-25
Berk Hes
s
Reenabled SIMD k
e
rne
l
s without cut-offs
commit
|
commitdiff
|
tree
2015-06-24
Berk Hes
s
GPU
E
w
ald table ker
n
el now uses CPU
s
pacing
commit
|
commitdiff
|
tree
2015-06-24
Berk
H
ess
Avoid GPU selectio
n
with
G
P
U emulation
commit
|
commitdiff
|
tree
2015-06-24
Berk He
s
s
M
inor refor
m
atti
n
g
of
S
IMD misma
t
ch message
commit
|
commitdiff
|
tree
2015-06-24
Berk
Hess
A
dd sugar to
p
r
int empty line in
p
rintBinaryInformation
commit
|
commitdiff
|
tree
2015-06-22
B
erk Hess
Fix g_energy avera
g
e/RMSD bu
g
commit
|
commitdiff
|
tree
2015-06-22
Berk Hess
U
p
d
ate
l
a
u
nch
confi
g
uration for phy
s
ical nodes
commit
|
commitdiff
|
tree
2015-06-22
Berk Hess
Avoi
d
fp excep
t
ions
in pair s
e
arch debug
commit
|
commitdiff
|
tree
2015-06-22
Berk Hess
Replaced hardwar
e
t
hreads by logica
l
co
r
e
s in outp
u
t
commit
|
commitdiff
|
tree
2015-06-18
Berk Hes
s
Redu
c
ed
t
he cost of
t
h
e pul
l
communication
commit
|
commitdiff
|
tree
2015-06-17
Berk Hess
Refactored
pull data structu
r
e
s
commit
|
commitdiff
|
tree
2015-06-16
B
erk
Hess
Added missing DD c
y
c
l
e
c
o
un
t
ing
commit
|
commitdiff
|
tree
2015-06-16
Berk Hess
A
u
tom
a
ted the -gpu_i
d
opti
o
n
commit
|
commitdiff
|
tree
2015-06-14
Berk Hess
Re
f
actored md
r
un
resource division
commit
|
commitdiff
|
tree
2015-06-13
B
e
rk Hess
Hard
w
a
r
e
r
eporting now covers all
n
odes
commit
|
commitdiff
|
tree
2015-06-05
Berk Hess
Don't u
s
e
P
M
E ranks with GPU
s
an
d
-npme=-1
commit
|
commitdiff
|
tree
2015-05-27
B
e
rk Hess
Refa
c
tor
i
ng of
PME
l
oad balanci
n
g
commit
|
commitdiff
|
tree
2015-05-23
Be
r
k H
e
ss
Remo
v
ed static from
variables in
gmx_lapack
commit
|
commitdiff
|
tree
2015-05-16
Berk Hess
LI
N
CS thread
t
asks can now b
e
independent
commit
|
commitdiff
|
tree
2015-05-13
Ber
k
H
e
ss
F
ixed CUDA err
o
r with e
m
pty domains
commit
|
commitdiff
|
tree
2015-05-13
B
erk Hess
Fix segv
in
g
_covar
commit
|
commitdiff
|
tree
2015-05-11
Berk
H
e
ss
Cha
n
ged FFTW war
n
ing fro
m
AVX to no SSE
commit
|
commitdiff
|
tree
2015-05-07
B
e
rk Hes
s
Removed non
-
ff ato
m
types from opls
a
a and charm
m
27
commit
|
commitdiff
|
tree
2015-05-04
Be
r
k
Hess
Fixed GPU non
-
loc
a
l F copy local c
o
nditi
o
nal
commit
|
commitdiff
|
tree
2015-04-28
Berk Hess
R
e
-
e
nabled FMA f
o
r AVX
-
128-FMA
commit
|
commitdiff
|
tree
2015-04-22
Berk Hess
Merge branc
h
'release-5-0'
commit
|
commitdiff
|
tree
2015-04-17
Berk Hess
Add value_
r
ef and value to pull
_
coo
r
d_t
commit
|
commitdiff
|
tree
2015-04-17
Berk
H
ess
Correct -ntmp
i
auto f
o
r int
e
l nehalem an
d
older
commit
|
commitdiff
|
tree
2015-04-08
Berk
Hess
Added pull geometry direction-r
e
lative
commit
|
commitdiff
|
tree
2015-04-01
Berk Hess
Cor
r
e
c
ted force-swi
t
ch manual section
commit
|
commitdiff
|
tree
2015-03-19
B
erk Hes
s
R
e
moved reduction
of dH/dl wi
t
hout FE
commit
|
commitdiff
|
tree
2015-03-12
Berk Hess
Fixed mdrun fp excepti
o
n
with -debu
g
commit
|
commitdiff
|
tree
2015-03-11
B
erk Hess
Added update x copy-back t
o
up
d
ate t
i
mer
commit
|
commitdiff
|
tree
2015-03-11
Berk Hess
Reduced c
o
st
o
f
B
erendsen pressur
e
coupling
commit
|
commitdiff
|
tree
2015-03-06
B
e
r
k H
e
ss
I
mprove threading
of
bo
n
d
eds
commit
|
commitdiff
|
tree
2015-03-05
B
e
r
k
He
s
s
Made DD
e
x
c
l
u
s
i
on pro
c
essing more efficient
commit
|
commitdiff
|
tree
2015-03-05
Ber
k
Hess
SIMD accel
e
ration for LI
N
CS
commit
|
commitdiff
|
tree
2015-03-04
Berk
Hess
A
llo
w
p
ull groups of 1 atom w
i
th mass
0
commit
|
commitdiff
|
tree
2015-03-04
B
e
rk Hess
COM pulling options per coord
,
improved cylinder
commit
|
commitdiff
|
tree
2015-03-03
B
e
rk Hess
Fix div by zero in P
P
/PME ratio
commit
|
commitdiff
|
tree
2015-03-02
B
e
r
k
Hess
Added parenthes
e
s for cast
s
in SIMD
mac
r
os
commit
|
commitdiff
|
tree
2015-02-24
Berk Hess
Fixed par
a
llel distribu
t
ion
a
n
d
thr
e
ad cou
n
t
rep
o
rting
commit
|
commitdiff
|
tree
2015-02-12
Berk Hess
R
e-f
i
xed PME bug with hig
h
Open
M
P
thread cou
n
t
commit
|
commitdiff
|
tree
2015-02-06
Berk Hess
Re-en
a
bled SIMD for
angle
s
and dihedra
l
s
commit
|
commitdiff
|
tree
2015-02-04
Be
r
k Hess
Correct CUDA kernel energy
fl
a
g
commit
|
commitdiff
|
tree
2015-01-21
Berk Hess
Correc
t
ed RDTSCP
war
n
ing text
commit
|
commitdiff
|
tree
2015-01-15
Berk Hess
Fix allo
c
ation is
s
ue with VV int
e
grator
commit
|
commitdiff
|
tree
2014-12-22
B
erk Hess
Fixed pbc=
x
y +
2
walls + Verlet scheme
commit
|
commitdiff
|
tree
2014-12-22
B
e
rk Hess
Fix
b
ug FE +
GPU +
2/3D do
m
a
in de
c
omp
o
s
ition
commit
|
commitdiff
|
tree
2014-12-11
Berk
H
e
s
s
Add
e
d g
r
o
mpp error f
o
r pulling to negative distance
commit
|
commitdiff
|
tree
2014-12-09
Berk Hess
Fix recen
t
bug with trilinic 1D DD
commit
|
commitdiff
|
tree
2014-12-08
Berk Hess
Fixed pull coo
r
d init with
rate
!
=0, t_start!=0
commit
|
commitdiff
|
tree
2014-12-08
Berk He
s
s
Added PBC n
o
te to com
m
-mode=angular warning
commit
|
commitdiff
|
tree
2014-12-05
Be
r
k Hess
M
a
ke domdec a
p
roper module
commit
|
commitdiff
|
tree
2014-12-05
Berk
H
e
ss
Clarified grompp pu
l
l error messages
commit
|
commitdiff
|
tree
2014-12-05
B
e
rk Hess
Avoid race on d
v
dl with Ve
r
l
e
t+OpenMP+LIN
C
S+FE+V
V
commit
|
commitdiff
|
tree
2014-12-01
Be
r
k Hess
Added warning for un
n
ecessary soft-core
commit
|
commitdiff
|
tree
2014-11-26
Berk Hess
Fi
x
ed t
r
iclinic 1xNx1
d
o
m
a
in de
c
omposit
i
on
commit
|
commitdiff
|
tree
2014-11-25
Berk Hess
Fixed t
w
in-range + freeze + constraints
commit
|
commitdiff
|
tree
2014-11-24
B
e
r
k
Hess
Avoid N
a
N in rlist buffer
c
alculation
commit
|
commitdiff
|
tree
2014-11-12
B
e
rk Hess
Corrected paramete
r
for
sorting on s
e
a
rch g
r
id
commit
|
commitdiff
|
tree
2014-11-12
Be
r
k Hes
s
Fix DD bonde
d
in
t
e
raction
range print
commit
|
commitdiff
|
tree
2014-10-20
Berk He
s
s
Removed f_novirsum re
d
u
c
tion in Verlet
s
ch
e
me
commit
|
commitdiff
|
tree
2014-10-07
Berk Hess
Fixes
i
s
sue with
v
s
i
ten
a
n
d
Ver
l
e
t buffers
commit
|
commitdiff
|
tree
2014-09-30
B
erk Hess
Avoid D
L
B wi
t
h
overloaded PME ranks
commit
|
commitdiff
|
tree
2014-09-30
Berk Hess
Added GPU local wait
to
l
o
ad balanc
i
n
g
commit
|
commitdiff
|
tree
2014-09-29
B
erk Hess
D
omain decomposit
i
on
now che
c
ks
the rlist buffer
commit
|
commitdiff
|
tree
2014-09-29
Berk
Hess
S
I
MD
a
cce
l
er
a
t
i
on
for
RB dihedrals
commit
|
commitdiff
|
tree
next