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Fix cpuinfo on clang + non-x86
2017-10-13
M
ark Abraham
Fix cpuinfo on clang
+ non-x86
commit
|
commitdiff
|
tree
2017-10-12
Aleksei Iupinov
Rever
t
"Drop NB_
fr
o
m
G
MX_CUDA_NB_SIN
G
LE_COMPIL
A
TION_UNIT
.
.
.
commit
|
commitdiff
|
tree
2017-10-12
Berk Hess
S
implif
y
virial handling
commit
|
commitdiff
|
tree
2017-10-06
Berk Hess
F
ix max_size
(
) in allocator
.
h
commit
|
commitdiff
|
tree
2017-10-05
Szilárd Páll
Refactor
s
ca
l
ed bo
x
han
d
ling for PME/Ewal
d
commit
|
commitdiff
|
tree
2017-10-05
Mark Ab
r
a
h
am
C
o
ntin
u
e removing
-
n
b gpu_cpu
commit
|
commitdiff
|
tree
2017-10-04
Rol
a
n
d
Schulz
Allow non-c
o
n
s
t
access
f
o
r
c
o
nst Array
R
e
f
commit
|
commitdiff
|
tree
2017-10-04
Berk
Hess
Remove a force buffe
r
argument fr
o
m
IForcePro
v
ider
commit
|
commitdiff
|
tree
2017-10-03
Al
e
ksei I
u
pino
v
Templat
e
/move CUDA tex
t
u
re
c
leanu
p
code from NB CUDA
.
.
.
commit
|
commitdiff
|
tree
2017-09-28
S
z
ilárd Páll
Correct mispla
c
e
d
C
UDA timing
e
vent r
e
cord
commit
|
commitdiff
|
tree
2017-09-28
tomaskuba
r
QM/MM: remove
o
ptimization
a
nd trans
.
state search
commit
|
commitdiff
|
tree
2017-09-26
Sz
i
lárd P
á
l
l
Re
n
ame
GPU
launch/
w
ait cyc
l
e counters
commit
|
commitdiff
|
tree
2017-09-20
Berk Hess
Cha
n
ge nbn
x
n indexing to
template
s
commit
|
commitdiff
|
tree
2017-09-18
Al
e
ksei
I
upi
n
ov
Skip GPU reallocation
o
f
an empty non-lo
c
al pairlist
commit
|
commitdiff
|
tree
2017-09-18
Szilá
r
d Páll
Mi
n
or refactoring o
f
CUDA non-bon
d
ed kernels
commit
|
commitdiff
|
tree
2017-09-14
Berk Hess
Fix nbnx
n
SIMD 2xNN
P
ME tabul
a
ted
k
e
r
nel
commit
|
commitdiff
|
tree
2017-09-12
Szilárd Páll
Merge
b
ranch 'release-2016'
commit
|
commitdiff
|
tree
2017-09-07
Berk H
e
ss
Fix
F
EP
s
tate with rerun
commit
|
commitdiff
|
tree
2017-09-01
Berk
H
ess
Fix md
r
un -nb option p
o
inter
commit
|
commitdiff
|
tree
2017-08-29
Al
e
ksei Iupinov
Fix typo
commit
|
commitdiff
|
tree
2017-08-29
Sz
i
lár
d
Páll
Avoi
d
division by zero is pruning part calcula
t
ion
commit
|
commitdiff
|
tree
2017-08-29
Aleksei Iup
i
nov
Adjust P
M
E LJ solver test inp
u
t
coefficient
commit
|
commitdiff
|
tree
2017-08-23
Mark Abraham
Stopped checkpoin
t
i
n
fl
u
encing parallelis
m
setup
commit
|
commitdiff
|
tree
2017-08-12
Ber
k
Hes
s
R
emove loop over all atom
s
i
n init_mdatoms
commit
|
commitdiff
|
tree
2017-07-25
Berk Hess
Fix
bugs wit
h
orientation res
t
raints
commit
|
commitdiff
|
tree
2017-07-04
Berk Hess
U
nify nb
n
xn kernel
d
ispatch
e
rs
commit
|
commitdiff
|
tree
2017-06-20
Szil
á
rd Páll
Re-enable accidentally lost DD warn
i
ng
commit
|
commitdiff
|
tree
2017-06-20
Szilárd
P
áll
Ref
a
ctoring + clarificat
i
on of DLB sta
t
e handling
commit
|
commitdiff
|
tree
2017-06-17
Berk Hess
Add tol
e
rance to calc
_
ver
l
etbuf test
commit
|
commitdiff
|
tree
2017-06-12
Be
r
k
H
ess
Fix
n
ull pointer print in DD
commit
|
commitdiff
|
tree
2017-06-10
Berk Hess
Put repli
c
a exchange parameters
i
n
a struct
commit
|
commitdiff
|
tree
2017-06-02
Berk H
e
s
s
Fix i
n
i
tial temperature reporting
commit
|
commitdiff
|
tree
2017-05-26
Berk Hess
Impro
v
e
Ver
l
et buffer cons
t
raint e
s
ti
m
a
t
e
commit
|
commitdiff
|
tree
2017-05-16
B
e
rk Hess
F
ix
confo
u
t
.
gr
o
w
i
th ener
g
y mini
m
ization
commit
|
commitdiff
|
tree
2017-05-15
Berk Hess
Fix LJPME + switch grompp error
commit
|
commitdiff
|
tree
2017-04-21
B
erk Hess
Fix bug
s
in
double AV
X
(2)_256 Simd4
commit
|
commitdiff
|
tree
2017-04-03
M
a
r
k
Abraham
Remove
d
o
_pbc_firs
t
commit
|
commitdiff
|
tree
2017-03-16
Berk
Hess
Replace in
s
tan
c
e of group by coord in pull mdp docs
commit
|
commitdiff
|
tree
2017-03-14
Berk Hess
Make grompp -
r
ob
l
igatory w
i
th po
s
res
commit
|
commitdiff
|
tree
2017-03-13
Mark
A
b
r
aham
Tests
f
or grompp -f -po
commit
|
commitdiff
|
tree
2017-03-03
Aleksei Iupinov
Remove
o
utdated
C
U
DA
v
ersion c
h
ec
k
commit
|
commitdiff
|
tree
2017-02-02
Berk Hess
R
e
a
l
ly f
i
x
a
rray of
c
omplex
i
n cross_corr
commit
|
commitdiff
|
tree
2017-02-02
Davi
d
van der Spoe
l
Only print all d
a
ngling atoms
w
ith gr
o
mpp -
v
commit
|
commitdiff
|
tree
2017-01-20
Rola
n
d Schulz
Fix missing br
e
a
k in switch
commit
|
commitdiff
|
tree
2017-01-20
Berk Hess
Only p
r
edi
c
t
s
h
el
l
s with
v
elo
c
ities
commit
|
commitdiff
|
tree
2017-01-17
Ber
k
Hess
Correct assert
o
n pme-order
commit
|
commitdiff
|
tree
2016-12-14
Berk He
s
s
Ad
d
bonded #thre
a
d runtime
c
heck
commit
|
commitdiff
|
tree
2016-12-09
Mark Abraham
Fix
l
ogic
of TRR rea
d
i
ng
commit
|
commitdiff
|
tree
2016-11-23
Berk Hess
Conver
t
energyhistory_t t
o
use std::vector
commit
|
commitdiff
|
tree
2016-11-23
Berk Hess
Use templating i
n
ch
e
c
kpoint
.
cpp
commit
|
commitdiff
|
tree
2016-11-01
Be
r
k
Hess
Fi
x
time label
p
rint i
n
g
m
x v
a
nhove
commit
|
commitdiff
|
tree
2016-10-15
Berk Hess
Move
energyhistor
y
_t
ou
t
of t_state
commit
|
commitdiff
|
tree
2016-10-13
Teemu M
u
r
tola
U
se
g
mx_mtop_
t
i
n selecti
o
ns, part 2
commit
|
commitdiff
|
tree
2016-10-13
Ber
k
Hess
Extend
mtop
_
looku
p
.
h
commit
|
commitdiff
|
tree
2016-10-12
M
a
rk
A
braham
Ma
k
e regres
s
iontests updater build
work for
m
aste
r
.
.
.
commit
|
commitdiff
|
tree
2016-10-12
Berk Hess
Fixed except
i
on in usused result
commit
|
commitdiff
|
tree
2016-10-12
Berk He
s
s
R
e
f
actor NPT ene
r
gy c
a
lculation
commit
|
commitdiff
|
tree
2016-10-12
Berk H
e
ss
Restru
c
ture le
a
p-frog
inte
g
rators
commit
|
commitdiff
|
tree
2016-10-11
Berk Hess
S
peed up mtop_util atom
l
ookup
commit
|
commitdiff
|
tree
2016-10-10
Aleksei Iupinov
F
ix trivial PM
E
memory leaks
commit
|
commitdiff
|
tree
2016-10-07
David van der Spoel
Modularize
e
lec
t
ric field handling
commit
|
commitdiff
|
tree
2016-10-07
Berk Hess
C
ha
n
ged f
r
->f_novirsum to PaddedRVecVect
o
r
commit
|
commitdiff
|
tree
2016-09-16
Be
r
k
Hess
Merge branch release-201
6
commit
|
commitdiff
|
tree
2016-09-13
Berk Hess
Moved expand
e
d e
n
semble
h
ist
o
ry to p
o
inter in t_stat
e
commit
|
commitdiff
|
tree
2016-09-06
Ber
k
Hess
Fix bug
w
ith conj
u
gate-
g
radient and OpenM
P
commit
|
commitdiff
|
tree
2016-09-05
Berk Hess
Re-ena
b
le fl
e
xib
l
e constr
a
in
t
s
with
D
D
commit
|
commitdiff
|
tree
2016-09-04
Berk H
e
ss
Merge b
r
a
n
ch
re
l
ease-2016
commit
|
commitdiff
|
tree
2016-09-03
B
erk Hess
C
lean up
P
ME f
l
ag
s
variable
u
s
e
commit
|
commitdiff
|
tree
2016-09-02
Berk
H
ess
Merge branch releas
e
-5-1 into release-2016
commit
|
commitdiff
|
tree
2016-08-24
Berk He
s
s
F
i
x
Ewald surface+3DC corrections
commit
|
commitdiff
|
tree
2016-08-24
B
erk Hess
Merge branch release-5-1 into
release-2016
commit
|
commitdiff
|
tree
2016-08-23
B
e
rk H
e
ss
Remove
v
ariable
p
rec
i
si
o
n gro writ
i
n
g
commit
|
commitdiff
|
tree
2016-08-17
Berk He
s
s
Fixed opening of wall table files
commit
|
commitdiff
|
tree
2016-08-10
Berk Hess
Fix deadl
o
ck wi
t
h thread-MPI
commit
|
commitdiff
|
tree
2016-08-09
Berk Hess
Fix t
w
in-cutoff
f
or GPU LJ po
t
-switch
commit
|
commitdiff
|
tree
2016-07-05
B
erk Hess
Add checks for t
o
o much memory in g_nmeig
commit
|
commitdiff
|
tree
2016-06-20
B
e
r
k
He
s
s
In
c
r
eased tp
x
_incompatible_versi
o
n
to 30
commit
|
commitdiff
|
tree
2016-06-14
Berk
H
e
ss
Fi
x
OpenCL error with empty domai
n
s
commit
|
commitdiff
|
tree
2016-06-14
Szilárd Páll
Fix
CUDA b
u
ild with mu
l
tiple compilation units
commit
|
commitdiff
|
tree
2016-05-09
E
r
i
k Lindahl
I
m
proved description for GP
U
/CP
U
t
i
m
e rati
o
commit
|
commitdiff
|
tree
2016-04-20
Berk
H
e
s
s
F
i
x pull legend wi
t
h e
x
t
e
rnal pot
e
ntial
commit
|
commitdiff
|
tree
2016-04-14
Berk Hess
A
d
d
QMM
M
c
hecks
commit
|
commitdiff
|
tree
2016-03-31
Berk Hess
Fix include
s
in readp
u
ll
.
cpp
commit
|
commitdiff
|
tree
2016-03-22
Berk Hess
Make
g
m
x vanho
v
e work
without PBC
commit
|
commitdiff
|
tree
2016-03-21
Berk
H
ess
Moved pu
l
l in
i
tializa
t
ion back t
o
m
d
runner
commit
|
commitdiff
|
tree
2016-03-19
Ma
r
k
Abraham
Fix warning
f
rom G
C
C 6
commit
|
commitdiff
|
tree
2016-03-09
Berk Hess
F
ix Ewald 3DC
d
ipole with Ve
r
let scheme
commit
|
commitdiff
|
tree
2016-02-19
Ma
r
k A
b
ra
h
am
Merge bran
c
h release-5-1
commit
|
commitdiff
|
tree
2016-02-17
Berk Hess
R
ena
m
ed nbnxn st
a
tic
c
onst
ints
commit
|
commitdiff
|
tree
2016-02-05
B
er
k
Hess
Fix incorrect
c
m
ap parsing
commit
|
commitdiff
|
tree
2016-01-29
Berk H
e
ss
Added docum
e
n
t
a
tion for pme grid indexing
commit
|
commitdiff
|
tree
2016-01-29
B
e
rk Hess
Fi
x
TPI ignoring PME mesh contributio
n
s
.
commit
|
commitdiff
|
tree
2016-01-29
Berk He
s
s
U
p
d
a
t
e -ntomp_
p
me -
n
pme
check
commit
|
commitdiff
|
tree
2016-01-20
A
n
sgar
E
s
z
t
e
rm
a
nn
Add m
i
ssing initializatio
n
in nbnxn_pairlist_
t
commit
|
commitdiff
|
tree
2015-12-20
B
e
rk H
e
ss
Merge release-5-1 i
n
to master
commit
|
commitdiff
|
tree
2015-12-19
Berk Hess
Bring performance estimation up t
o
date
commit
|
commitdiff
|
tree
2015-12-11
B
erk H
e
ss
Fix bug with
pull
g
roup weights
commit
|
commitdiff
|
tree
2015-12-02
Berk Hes
s
Increase
pdb chain ids
to 62 in o
u
tput
commit
|
commitdiff
|
tree
2015-12-01
Berk Hess
Pull
g
roup count for co
o
r
ds stored in tpr
commit
|
commitdiff
|
tree
2015-11-25
Mark Abraham
F
ix logi
c
of dd_
p
rint_mi
s
sing_i
n
teracti
o
ns exit
commit
|
commitdiff
|
tree
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