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Removed static from variables in gmx_lapack
2015-05-23
Be
r
k Hess
Removed static
f
rom
variables in gm
x
_lapack
commit
|
commitdiff
|
tree
2015-05-13
B
e
rk Hess
Fixed CU
D
A e
r
ror with empty domains
commit
|
commitdiff
|
tree
2015-05-11
Berk Hess
Changed
FFT
W
wa
r
n
i
n
g from AVX to n
o
S
SE
commit
|
commitdiff
|
tree
2015-05-07
Berk Hess
Removed
non
-
ff atomtypes from oplsaa and charmm27
commit
|
commitdiff
|
tree
2015-05-04
Berk Hess
Fixed GPU
n
on
-
local
F copy l
o
cal con
d
ition
a
l
commit
|
commitdiff
|
tree
2015-04-28
Berk Hess
Re-ena
b
l
ed FMA for
AVX-
1
28-FMA
commit
|
commitdiff
|
tree
2015-04-22
Berk Hess
Merge
branch 'release-5-0'
commit
|
commitdiff
|
tree
2015-04-17
Berk Hess
Correct
-
n
t
mpi auto f
o
r intel
n
ehalem and older
commit
|
commitdiff
|
tree
2015-03-05
Berk Hess
Mad
e
DD exclusi
o
n processin
g
more efficie
n
t
commit
|
commitdiff
|
tree
2015-02-12
Berk Hess
Re
-
fixed PME bug with high OpenMP
thread
c
ount
commit
|
commitdiff
|
tree
2015-01-21
Ber
k
H
e
ss
Correct
e
d RDTSCP warning
t
ext
commit
|
commitdiff
|
tree
2014-12-11
B
er
k
Hess
Added grompp error f
o
r pullin
g
t
o
negativ
e
distance
commit
|
commitdiff
|
tree
2014-12-09
Be
r
k He
s
s
Fix re
c
e
nt bug with trilinic 1D DD
commit
|
commitdiff
|
tree
2014-11-24
David van
d
er
S
poel
Added warnings for ewal
d
-
g
eometry and surface-e
p
silon
commit
|
commitdiff
|
tree
2014-10-07
Berk
Hes
s
Fixes issue with
v
s
i
te
n
and Verle
t
b
u
ffers
commit
|
commitdiff
|
tree
2014-09-09
B
er
k
Hess
Fi
x
ed
D
D
st
a
te
co
l
lecti
o
n
issue
commit
|
commitdiff
|
tree
2014-09-08
Berk
Hess
Check for implicit
so
l
ven
t
+ Verl
e
t sc
h
eme
commit
|
commitdiff
|
tree
2014-08-25
Berk
H
e
s
s
Fixed
bugs
i
n vsite
N
with OpenMP
commit
|
commitdiff
|
tree
2014-08-02
B
erk Hess
Fixed
P
ME b
u
g with high Op
e
nMP thr
e
ad c
o
unt
commit
|
commitdiff
|
tree
2014-07-31
B
e
rk Hes
s
Avoid division
b
y 0 in nb
n
xn_search
commit
|
commitdiff
|
tree
2014-07-28
Christian Wennberg
Fix
overfl
o
w i
n
LJ-PME nbnxn kernels
commit
|
commitdiff
|
tree
2014-06-20
Berk Hess
F
i
xed sh
e
lls with particle
d
e
composition
commit
|
commitdiff
|
tree
2014-06-10
Berk Hess
Repla
c
ed gmx_hostnam
e
_num by g
m
x_phys
i
cal
n
ode_id_
h
a
s
h
commit
|
commitdiff
|
tree
2014-06-02
Berk Hess
Fixed g_ene
r
gy
E
inste
i
n
visco
s
ity
commit
|
commitdiff
|
tree
2014-03-24
Be
r
k Hess
A
dds
c
ut-
o
ff checks for t
r
i
clinic domain decomposition
commit
|
commitdiff
|
tree
2013-12-03
Berk Hess
Re
m
ove
d
r
e
strictio
n
o
f one reference pull group
commit
|
commitdiff
|
tree
2013-11-15
B
e
rk H
e
s
s
cor
r
ected potentia
l
n
b
nxn SIMD memory issue
commit
|
commitdiff
|
tree
2013-11-08
B
e
rk Hess
fix nbnxn atom sorting w
i
th
d
ista
n
t bon
d
eds
commit
|
commitdiff
|
tree
2013-11-06
Szilard P
a
ll
enable GPU
s
haring among tMPI
ranks
commit
|
commitdiff
|
tree
2013-10-31
Berk Hess
reorgan
i
zed GPU detec
t
i
o
n and selecti
o
n
commit
|
commitdiff
|
tree
2013-10-22
Berk Hess
fixed
r
ecent bug with C
U
DA te
x
ture obj
e
cts
commit
|
commitdiff
|
tree
2013-10-22
Ber
k
Hess
fi
x
ed OpenMP
t
h
reads being pinned to t
h
e same cores
commit
|
commitdiff
|
tree
2013-10-10
Berk Hess
f
ixed nbnxn 4x8 pair search without A
V
X
commit
|
commitdiff
|
tree
2013-06-03
Ber
k
H
ess
fixed deadlock
w
i
t
h r
e
plica exch
a
n
ge and -maxh
commit
|
commitdiff
|
tree
2013-05-08
Berk Hess
fixed inc
o
rrect scaling of c
o
s-acceleration viscosity
commit
|
commitdiff
|
tree
2013-04-26
Berk Hess
PME
load bala
n
c
i
ng now checks for P
M
E g
r
i
d res
t
riction
s
commit
|
commitdiff
|
tree
2013-04-18
Berk
H
e
ss
changed mdr
u
n -n
s
t
e
ps to gmx_large_int_t
commit
|
commitdiff
|
tree
2013-04-12
Berk H
e
ss
improved load bal
a
ncing
with
V
erlet cut
-
off s
c
h
eme
commit
|
commitdiff
|
tree
2013-03-27
Ber
k
Hess
removed x86
s
pecifics
from
nbnxn SIMD kern
e
ls
commit
|
commitdiff
|
tree
2013-03-27
Berk Hess
corrected log file wa
l
l tim
e
break
d
own
commit
|
commitdiff
|
tree
2013-03-21
B
e
rk Hess
made PME work with a m
i
x of 1 and more
threads
commit
|
commitdiff
|
tree
2013-03-14
Berk Hess
co
r
rected grom
p
p rvdw
c
harge-group r
a
dii check
commit
|
commitdiff
|
tree
2013-02-26
Berk H
e
ss
f
i
xed P
M
E time print
wit
h
-
n
tomp_pm
e
!=
-
ntomp
commit
|
commitdiff
|
tree
2013-02-20
Berk Hess
added mdru
n
c
heck for V
e
r
let+perturbe
d
at
o
ms
commit
|
commitdiff
|
tree
2013-02-06
Berk H
e
s
s
fixed bug with sd
i
ntegra
t
or and
O
pe
n
MP
thread
i
ng
commit
|
commitdiff
|
tree
2013-02-05
Ber
k
He
s
s
i
mproved
load
b
al
a
ncing on the
G
PU
commit
|
commitdiff
|
tree
2013-02-04
B
er
k
Hess
f
ixed
segv in init_for
c
ere
c
w
ith fr-
>
hwinfo
=
NULL
commit
|
commitdiff
|
tree
2013-01-17
Berk Hess
improved
CUDA kernel performance by pre-load
i
ng cj
commit
|
commitdiff
|
tree
2013-01-16
Cars
t
en Kutzn
e
r
Mad
e
g_tune_pme
w
ork correctly again wit
h
thread-MPI
.
.
.
commit
|
commitdiff
|
tree
2013-01-11
Berk H
e
ss
m
a
de SHAKE work again wit
h
p
article decomp
o
stion
commit
|
commitdiff
|
tree
2013-01-10
B
e
rk Hess
f
i
x
e
d b
u
g with Verlet
+
DD
+
bonded ato
m
c
o
mmunication
commit
|
commitdiff
|
tree
2013-01-10
Erik Lind
a
hl
Revert d
e
fault rlis
t
/rvdw/rcoulomb to valid val
u
e
s
.
.
.
commit
|
commitdiff
|
tree
2013-01-02
Berk
H
ess
m
i
n
o
r
s
p
ee
d
-up an
d
cod
e
clean-up in
n
bnxn kernels
commit
|
commitdiff
|
tree
2012-12-20
Berk H
e
ss
fixed recent bugs in LIN
C
S
fo
r
d
erivatives
commit
|
commitdiff
|
tree
2012-12-18
Berk Hess
renam
e
d g
m
x_x86_simd_macros
.
h
t
o
gmx_simd_macros
.
h
commit
|
commitdiff
|
tree
2012-12-18
Berk H
e
ss
imp
l
e
m
ent
e
d
nbn
x
n AVX-256 2x(N
+
N) kernels
commit
|
commitdiff
|
tree
2012-12-11
Berk Hes
s
reduced PL
I
NCS communication wi
t
h H-
b
on
d
cons
t
raint
s
commit
|
commitdiff
|
tree
2012-12-07
B
erk Hess
fixed GPU p
a
ir-s
e
arch with GMX_CPU_ACC
E
LERATION=None
commit
|
commitdiff
|
tree
2012-12-05
Berk Hess
fixed inc
o
rrect virial w
i
t
h
virtual si
t
e
s
and OpenMP
commit
|
commitdiff
|
tree
2012-12-05
Ber
k
Hess
fixed segv in
V
erl
e
t pair-search with tri
l
inic DD
commit
|
commitdiff
|
tree
2012-11-30
B
er
k
Hess
f
i
xe
d
i
s
sue with -
m
ulti and GPUs
commit
|
commitdiff
|
tree
2012-11-28
Berk Hes
s
fixed thread
pinning
w
it
h
mdru
n
-multi
commit
|
commitdiff
|
tree
2012-11-28
S
z
ilard P
a
l
l
enable GPU emu
l
ation without GPU
support
commit
|
commitdiff
|
tree
2012-11-28
Berk Hess
extended
n
bnxn x86 SIMD
k
ernel bl
e
n
d
v support
commit
|
commitdiff
|
tree
2012-11-27
Berk Hess
f
ixed bug
in n
b
n
xn OpenMP non-bonded fo
r
c
e
reduction
commit
|
commitdiff
|
tree
2012-11-26
Berk Hess
made nbnxn analytical Ewald
c
ons
i
stent
commit
|
commitdiff
|
tree
2012-11-26
B
erk Hess
added nbnxn analytical Ewal
d
c
o
rrec
t
i
on
k
e
rnels
commit
|
commitdiff
|
tree
2012-11-15
Berk Hess
f
ix
e
d incor
r
ect
1-4
energies
w
ith OpenM
P
+ energy groups
commit
|
commitdiff
|
tree
2012-11-14
Berk He
s
s
fixed
n
bnxn x86 SIMD
non-
b
onded
p
e
r
formance r
e
g
r
ession
commit
|
commitdiff
|
tree
2012-11-12
Berk Hess
nbnxn CPU
f
o
rce buffer reduc
t
ion now use
s
SI
M
D
commit
|
commitdiff
|
tree
2012-11-05
Berk Hess
u
pdated s
e
v
e
r
al
th
i
ngs relat
e
d
with
O
p
e
nMP
thre
a
d co
u
nt
commit
|
commitdiff
|
tree
2012-10-26
Berk Hess
f
i
x
ed inco
r
rect PME load
balancing limita
t
ion
commit
|
commitdiff
|
tree
2012-10-26
Berk Hess
set
th
e
d
e
f
ault for ns
t
dhdl to 100
commit
|
commitdiff
|
tree
2012-10-26
Berk He
s
s
fixed incorrect group energies with nbnxn CPU kern
e
ls
commit
|
commitdiff
|
tree
2012-10-22
Rola
n
d
Schulz
F
ix clan
g
3
.
2 uninti
a
l
i
zed
v
a
r
iabl
e
warn
i
ngs
commit
|
commitdiff
|
tree
2012-10-18
B
e
rk Hess
r
e
named cons
t
ra
i
nt
v
ar
i
a
b
les
r
mdr to
vir_r_m_dr
commit
|
commitdiff
|
tree
2012-10-17
Ber
k
Hess
renamed
pme_
s
witc
h
.
.
.
to pme_loadbal
.
.
.
commit
|
commitdiff
|
tree
2012-10-16
Ber
k
Hess
made pair-search
w
ith GPU 20% fas
t
er
commit
|
commitdiff
|
tree
2012-10-08
Berk
H
e
s
s
made non
-
bonded potential sh
i
f
t
s md
p
opti
o
ns
commit
|
commitdiff
|
tree
2012-10-03
Berk He
s
s
imp
r
oved the en
e
rgy conservation with SE
T
TLE
commit
|
commitdiff
|
tree
2012-09-13
Berk Hess
fixed recent bug w
i
th grompp
che
c
k
for P-R P-coupling
commit
|
commitdiff
|
tree
2012-08-29
B
erk Hess
bug fix fo
r
pme
.
c
MPI_COMM_NUL
L
f
i
x dc
f
8b6
7
e
commit
|
commitdiff
|
tree
2012-08-09
Be
r
k Hess
f
i
xed
trjconv n
o
t writi
n
g veloc
i
ties with cpt input
commit
|
commitdiff
|
tree
2012-08-06
Berk Hess
fixed inc
o
rrect
T
PI results with dynamic box
commit
|
commitdiff
|
tree
2012-07-18
Ber
k
H
es
s
fixed DD charge grou
p
displacement erro
r
check
commit
|
commitdiff
|
tree
2012-06-25
B
erk He
s
s
fix
e
d
se
g
v/hang with
E
M and fore
i
gn
l
amb
d
a values
commit
|
commitdiff
|
tree
2012-06-25
Be
r
k
Hess
added
c
heck for log
f
p!=NULL when disabling accele
r
a
t
io
n
commit
|
commitdiff
|
tree
2012-05-24
B
er
k
H
ess
now md
r
un always initializes MP
I
commit
|
commitdiff
|
tree
2012-05-21
Berk Hess
grompp now
r
eta
i
ns t
h
e order of bonds converted to
.
.
.
commit
|
commitdiff
|
tree
2012-05-21
Berk H
e
ss
re-int
r
oduc
e
d fix
for real/doub
l
e iss
u
e
in gmx_density
commit
|
commitdiff
|
tree
2012-05-08
Berk Hess
fixed mdru
n
-cpi S
D
and pcoupl initializa
t
ion
commit
|
commitdiff
|
tree
2012-04-27
Berk He
s
s
fixed segv in T
P
I
with PME, fixe
s
#927
commit
|
commitdiff
|
tree
2012-04-27
Berk Hess
c
h
anged PME M
P
I_Comm comparisions to MPI_COMM_NULL
.
.
.
commit
|
commitdiff
|
tree
2012-04-27
Ber
k
Hess
changed numbe
r
of
i
atoms fo
r
F_SETTLE from
1
to 3
commit
|
commitdiff
|
tree
2012-04-26
Berk Hes
s
adde
d
s
u
pport for gra
p
hs
no
t
starting at 0
commit
|
commitdiff
|
tree
2012-04-26
Berk Hess
Merge release-4-5
-
patches into release-
4
-6
commit
|
commitdiff
|
tree
2012-04-26
B
erk Hess
fixe
d
the reported
t
em
p
erat
u
re
wi
t
h
Browni
a
n
dynami
c
s
commit
|
commitdiff
|
tree
2012-04-26
Berk H
e
ss
f
ixed dispersion correction with parallel EM
commit
|
commitdiff
|
tree
2012-04-25
Be
r
k
H
e
ss
replac
e
d PPPM b
y
P3M
-
AD: a few lin
e
s in pme
.
c
commit
|
commitdiff
|
tree
2012-04-25
Berk Hess
fixed
initial COM
motion
remov
a
l
w
ith mu
l
tiple groups
commit
|
commitdiff
|
tree
next