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Fix nonbonded-bench compilation issue
2019-09-13
Berk Hess
Fix nonb
o
nde
d
-bench compilation issue
commit
|
commitdiff
|
tree
2019-09-12
B
erk Hes
s
Fix mast
e
r not c
o
mpilin
g
commit
|
commitdiff
|
tree
2019-09-05
Ber
k
He
s
s
Extr
a
c
t
DDR
a
nkSetup from gmx
_
domdec_comm_t
commit
|
commitdiff
|
tree
2019-09-04
B
e
rk
Hess
Extract
getting
of D
D
Syste
m
Info
commit
|
commitdiff
|
tree
2019-09-04
Berk Hess
Simplify handling
o
f DD bond
e
d di
s
tances
commit
|
commitdiff
|
tree
2019-09-04
B
e
rk He
s
s
M
o
ve constraint and bonde
d
filtering info into DDSystemInf
o
commit
|
commitdiff
|
tree
2019-09-03
Berk Hess
Extr
a
ct DDSystemInfo
from gmx_domdec_comm_t
commit
|
commitdiff
|
tree
2019-09-03
Berk Hess
Unify
man
u
al
a
nd auto
DD gri
d
choices
commit
|
commitdiff
|
tree
2019-08-20
Mark Abraha
m
Reduce cosine acceleration quantity properly
commit
|
commitdiff
|
tree
2019-08-20
Berk Hess
Fi
x
missing b
o
n
d
ed fo
r
ces wit
h
CUDA GPUs and DD
commit
|
commitdiff
|
tree
2019-08-05
B
e
rk
H
ess
C
hange
F
orceOutputs
to a clas
s
commit
|
commitdiff
|
tree
2019-08-01
Paul Bauer
Merge re
l
ease-2019 into
m
aster
commit
|
commitdiff
|
tree
2019-07-31
Be
r
k Hess
Remove un
u
s
e
d CGLO_INITIALIZATI
O
N
commit
|
commitdiff
|
tree
2019-07-31
Berk Hess
Remove
v
cm remov
a
l
from
c
ompute_glob
a
ls()
commit
|
commitdiff
|
tree
2019-07-30
B
erk Hess
U
se
invsqrt and cbr
t
in
f
r
ee
e
n
e
rgy
k
ernel
commit
|
commitdiff
|
tree
2019-07-29
Berk Hess
F
ix segme
n
tation fault with
cosine pull
i
ng
commit
|
commitdiff
|
tree
2019-07-28
B
e
rk Hes
s
Remo
v
ed generalized reaction-field
commit
|
commitdiff
|
tree
2019-07-22
Szilárd Páll
C
o
nd
i
tiona
l
ly pin GPU-related
g
ri
d
data
commit
|
commitdiff
|
tree
2019-07-05
Berk
Hess
Change affinity enum to enum class
commit
|
commitdiff
|
tree
2019-07-02
Berk Hess
Refactor threa
d
affini
t
y checking
commit
|
commitdiff
|
tree
2019-06-26
Berk Hes
s
Remove tabu
l
a
t
ion from free-energy
kernel
commit
|
commitdiff
|
tree
2019-06-17
Berk
Hess
Re
m
ove unused
n
b
nx
m
i
n
clude f
i
les
commit
|
commitdiff
|
tree
2019-06-10
Ber
k
Hess
Fix gmx w
h
am with ang
l
e geometries
commit
|
commitdiff
|
tree
2019-05-14
B
e
rk Hess
Ma
k
e
a
ll do_fo
r
ce_lowleve
l
(
)
input con
s
t
commit
|
commitdiff
|
tree
2019-05-14
Berk Hess
Cor
r
ect use
r
gui
d
e
postion re
s
traint virial
commit
|
commitdiff
|
tree
2019-05-04
Berk Hess
Rem
o
ve PME exclusion co
r
r
e
ction
commit
|
commitdiff
|
tree
2019-05-03
Be
r
k He
s
s
Removed
n
on-
e
x
ist
e
n
t AWH m
d
p option
commit
|
commitdiff
|
tree
2019-05-03
Berk
H
ess
C
o
nvert manage_thr
e
a
ding_t and
gmx_
e
nerda
t
a_t to
C++
commit
|
commitdiff
|
tree
2019-04-30
Berk
Hess
Add con/d
e
structor
f
or t_forcetable
commit
|
commitdiff
|
tree
2019-04-30
Berk Hes
s
Convert
Dispersi
o
n
C
o
rr
e
ctio
n
to a
c
lass
commit
|
commitdiff
|
tree
2019-04-24
Szilárd Páll
Fix CUDA fallback
shmem ga
t
her re
d
uct
i
o
n
commit
|
commitdiff
|
tree
2019-04-18
Sz
i
l
ár
d
Páll
Fix warnings & consolidate declarations
commit
|
commitdiff
|
tree
2019-04-18
Mark Abraha
m
M
ove pull wor
k
struct o
u
t
of inputrec
commit
|
commitdiff
|
tree
2019-04-18
Mark Abr
a
ham
Imp
r
ove swapcoords se
s
s
ion lifetime
managem
e
nt
commit
|
commitdiff
|
tree
2019-04-17
Berk
H
e
ss
Remove group
s
c
heme sea
r
ch code
commit
|
commitdiff
|
tree
2019-04-17
Berk Hess
Simpl
i
fy
vs
i
te PBC
handling
commit
|
commitdiff
|
tree
2019-04-16
Szilárd Páll
G
roup scheme rel
a
ted cleanup
commit
|
commitdiff
|
tree
2019-04-16
S
z
i
lárd Páll
Remove Group scheme neighbor se
a
rc
h
wrapper
commit
|
commitdiff
|
tree
2019-04-16
Paul
B
a
uer
Fix of
f
-by-one error in
g
mx
c
luste
r
commit
|
commitdiff
|
tree
2019-03-28
Mark
Abraham
Mov
e
Domdec
O
ptions into its own
header
commit
|
commitdiff
|
tree
2019-03-26
Szilárd Páll
Skip PBC calculation wh
e
n
t
here are no listed force
s
commit
|
commitdiff
|
tree
2019-03-26
Szilárd Pál
l
do_force_cutsVERLET
cleanup
commit
|
commitdiff
|
tree
2019-03-25
Ber
k
Hess
Convert nbnxn_pa
i
r
list_set_t
t
o class PairlistSet
commit
|
commitdiff
|
tree
2019-03-25
A
rtem
Z
h
murov
Re
m
ove unused headers
commit
|
commitdiff
|
tree
2019-03-15
Berk Hess
C
h
ange nbnxn_search to cla
s
s
P
a
i
rS
e
ar
c
h
commit
|
commitdiff
|
tree
2019-03-15
Ber
k
Hess
Ext
r
a
ct DomainSet
u
p
from nbn
x
n_search
commit
|
commitdiff
|
tree
2019-03-14
Be
r
k Hess
C
h
an
g
e
nbnxm macros to co
n
stex
p
r
commit
|
commitdiff
|
tree
2019-03-14
Be
r
k
Hess
Move fu
n
ctions to gr
i
dset
.
cpp
commit
|
commitdiff
|
tree
2019-03-14
B
e
rk
H
ess
Add nbnxm Grid
S
et clas
s
commit
|
commitdiff
|
tree
2019-03-12
B
e
r
k Hes
s
Move nbnxm atom
macros to
atomdata
.
h
commit
|
commitdiff
|
tree
2019-03-07
Mark Abraham
Eliminate mdli
b
/mdru
n
.
h
commit
|
commitdiff
|
tree
2019-03-05
Szil
á
rd P
á
ll
Re
l
a
x
O
penCL gather kern
e
l barrier on AMD
commit
|
commitdiff
|
tree
2019-03-05
Berk Hess
Move
nbnxm atomdat
a
types to atomdat
a
.
h
commit
|
commitdiff
|
tree
2019-02-28
Berk Hess
Use uniq
u
e_ptr in nonbond
e
d
_
v
erl
e
t_t
commit
|
commitdiff
|
tree
2019-02-27
Berk Hes
s
C
l
e
an u
p
d
i
spersion
c
orr
e
ction
.
cpp
commit
|
commitdiff
|
tree
2019-02-27
Berk
H
ess
Fix 4 compiler
s
war
n
ings
commit
|
commitdiff
|
tree
2019-02-26
Berk Hess
C
o
rrect gromp
p
inde
x
file
err
o
r m
e
ssag
e
commit
|
commitdiff
|
tree
2019-02-26
Berk Hess
Cle
a
n up
m
t
op
p
b
c fun
c
tions
commit
|
commitdiff
|
tree
2019-02-22
Berk Hess
For
m
alize
d
ynamic prun
i
ng with GP
U
emula
t
i
o
n
commit
|
commitdiff
|
tree
2019-02-19
Paul B
a
uer
Chang
e
icc-
1
8 to
no-hwloc
commit
|
commitdiff
|
tree
2019-02-01
Berk Hess
Fix i
n
correct LJ
r
ep
u
l
sion force
switching on GPUs
commit
|
commitdiff
|
tree
2019-01-23
Berk Hess
Fix error with 2D/3D DLB
commit
|
commitdiff
|
tree
2019-01-07
Kevin
B
o
yd
C
lean up ekind struct
commit
|
commitdiff
|
tree
2019-01-03
Ber
k
H
ess
Fix segm
e
ntat
i
on fault in DD c
o
de
commit
|
commitdiff
|
tree
2018-12-21
Berk
H
ess
Improv
e
nbnxn cjFromCi(
)
functio
n
commit
|
commitdiff
|
tree
2018-12-21
Kevin
Boyd
F
r
ee
g
lob
a
l_s
t
at at end of do_md
commit
|
commitdiff
|
tree
2018-12-21
Kev
i
n Boyd
Call
wallcycle
c
ounter
c
l
eanup funct
i
on
commit
|
commitdiff
|
tree
2018-12-21
K
e
vin Bo
y
d
F
i
x
l
ea
k
in legacy
m
dru
n
op
t
ions
commit
|
commitdiff
|
tree
2018-12-21
K
evin Boyd
F
ix sm
a
ll leak in
f
orc
e
rec
commit
|
commitdiff
|
tree
2018-12-20
Szilárd
P
ál
l
F
ix CUDA compiled targ
e
t-devic
e
com
p
atibility check
commit
|
commitdiff
|
tree
2018-12-20
Szi
l
á
rd Páll
Co
r
rect CUD
A
compatib
i
lity check
commit
|
commitdiff
|
tree
2018-12-12
Berk Hess
Temp
o
rary fix for OpenCL
PM
E
gather
commit
|
commitdiff
|
tree
2018-12-10
Mark Abr
a
ham
M
a
ke only m
d
run
r
e
p
o
r
t process ID
commit
|
commitdiff
|
tree
2018-12-06
Szi
l
árd Páll
Add Bon
d
ed GPU
la
u
n
ch overhead
c
ycle
s
ub
c
o
u
nter
commit
|
commitdiff
|
tree
2018-12-06
S
zil
á
rd Páll
Swap
the order
of
GPU b
o
nded and
n
o
nb
o
nded la
u
nch
commit
|
commitdiff
|
tree
2018-12-06
Szilárd Páll
Fi
x
condi
t
ional in
n
onlocal nbnx
n
GPU w
o
rk
s
kipping
commit
|
commitdiff
|
tree
2018-12-06
S
z
i
l
á
rd Páll
Split nbnxn
i
nput copy and kern
e
l laun
c
h
commit
|
commitdiff
|
tree
2018-12-05
Szilárd Páll
Co
r
rect thread count in the PME
G
PU
re
d
uction
commit
|
commitdiff
|
tree
2018-12-05
Ber
k
He
s
s
Make lar
g
e PME
grids work o
n
GPU
commit
|
commitdiff
|
tree
2018-12-03
Paul Bauer
Fix energy hi
s
tory
reading
commit
|
commitdiff
|
tree
2018-11-26
Berk Hess
Fix FP ex
c
e
ption
in pull co
d
e
commit
|
commitdiff
|
tree
2018-11-16
Berk Hess
grom
p
p
now checks ta
u
-p>
=
2*tau
-
t with NH+PR
commit
|
commitdiff
|
tree
2018-11-01
Berk Hess
Fix broken update groups
commit
|
commitdiff
|
tree
2018-10-31
Berk H
e
ss
Fi
x
FP except
i
o
n in energy
r
eduction
commit
|
commitdiff
|
tree
2018-10-31
B
e
rk Hess
Correc
t
gromp
p
nstexp
a
nd
e
d/nstcalce
n
ergy ch
e
ck
commit
|
commitdiff
|
tree
2018-10-24
Paul Ba
u
er
Update
Q
M
g
aus
s
ian inter
f
ace
commit
|
commitdiff
|
tree
2018-10-23
Berk
H
e
s
s
Add
mis
s
ing constraint term to
d
elt
a
H
commit
|
commitdiff
|
tree
2018-10-13
Mar
k
Abraham
Qu
i
et
c
ompil
e
r warnings
commit
|
commitdiff
|
tree
2018-10-13
Viacheslav Boln
y
kh
Upda
t
ed name of i
n
tem
o
le
c
ular exclusions function
commit
|
commitdiff
|
tree
2018-10-13
Mark Abraham
Deprec
a
te vari
o
us
f
unctionality in GROM
A
CS
2
01
9
commit
|
commitdiff
|
tree
2018-10-09
Berk Hess
Fi
x
comp
i
le
r
war
n
ing
commit
|
commitdiff
|
tree
2018-10-03
Berk
Hes
s
Rem
o
v
e unnecessary clearing in gmxcpp
commit
|
commitdiff
|
tree
2018-10-03
B
e
rk H
e
ss
Convert gmx_cpp to C
+
+
commit
|
commitdiff
|
tree
2018-09-30
Berk Hess
Corr
e
c
t update group
a
ngle param type
commit
|
commitdiff
|
tree
2018-09-29
Mark Abraham
Remove NVML supp
o
rt
commit
|
commitdiff
|
tree
2018-09-29
Szilárd Pál
l
Fix c
o
nstraints cycle counting
commit
|
commitdiff
|
tree
2018-09-29
Berk
H
ess
Refac
t
oring i
n
c
a
lc_verletbuf
.
cpp
commit
|
commitdiff
|
tree
2018-09-20
Paul Ba
u
er
Always
u
se mtop constructo
r
commit
|
commitdiff
|
tree
2018-09-20
B
erk
H
e
ss
Fix type bug in
trilinic DD code
commit
|
commitdiff
|
tree
2018-09-19
Berk Hess
Con
v
ert gmx_cmap_t to C++
commit
|
commitdiff
|
tree
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