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lammps
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git-svn-id: svn://svn.icms.temple.edu/lammps-ro/trunk@12488 f3b2605a-c512-4ea7-a41b-209d697bcdaa

This commit is contained in:
sjplimp 2014-09-11 16:09:48 +00:00
parent 6c767f30b1
commit 356bcc1f01
8 changed files with 0 additions and 206 deletions
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22
bench/KEPLER/in.lj.cpu
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# 3d Lennard-Jones melt
units lj
atom_style atomic
lattice fcc 0.8442
region box block 0 $x 0 $y 0 $z
create_box 1 box
create_atoms 1 box
mass 1 1.0
velocity all create 1.44 87287 loop geom
pair_style lj/cut 2.5
pair_coeff 1 1 1.0 1.0 2.5
neighbor 0.3 bin
neigh_modify delay 0 every 20 check no
fix 1 all nve
run $t

26
bench/KEPLER/in.lj.cuda
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# 3d Lennard-Jones melt
# set number of GPUs
package cuda gpu/node $g
units lj
atom_style atomic
lattice fcc 0.8442
region box block 0 $x 0 $y 0 $z
create_box 1 box
create_atoms 1 box
mass 1 1.0
velocity all create 1.44 87287 loop geom
pair_style lj/cut 2.5
pair_coeff 1 1 1.0 1.0 2.5
neighbor 0.3 bin
neigh_modify delay 0 every 20 check no
fix 1 all nve
run $t

29
bench/KEPLER/in.lj.gpu
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# 3d Lennard-Jones melt
# newton off is required for GPU package
# set number of GPUs
newton off
if "$g == 1" then "package gpu force/neigh 0 0 1"
if "$g == 2" then "package gpu force/neigh 0 1 1"
units lj
atom_style atomic
lattice fcc 0.8442
region box block 0 $x 0 $y 0 $z
create_box 1 box
create_atoms 1 box
mass 1 1.0
velocity all create 1.44 87287 loop geom
pair_style lj/cut 2.5
pair_coeff 1 1 1.0 1.0 2.5
neighbor 0.3 bin
neigh_modify delay 0 every 20 check no
fix 1 all nve
run $t

26
bench/KEPLER/in.lj.intel.cpu
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# 3d Lennard-Jones melt
# set precision for USER-INTEL package
package intel 1 $a balance 0.0
units lj
atom_style atomic
lattice fcc 0.8442
region box block 0 $x 0 $y 0 $z
create_box 1 box
create_atoms 1 box
mass 1 1.0
velocity all create 1.44 87287 loop geom
pair_style lj/cut 2.5
pair_coeff 1 1 1.0 1.0 2.5
neighbor 0.3 bin
neigh_modify delay 0 every 20 check no
fix 1 all nve
run $t

29
bench/KEPLER/in.lj.kokkos.cuda
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# 3d Lennard-Jones melt
# set neighlist style and comm mode
package kokkos neigh full comm/exchange $c comm/forward $c
newton off
units lj
atom_style atomic
lattice fcc 0.8442
region box block 0 $x 0 $y 0 $z
create_box 1 box
create_atoms 1 box
mass 1 1.0
velocity all create 1.44 87287 loop geom
pair_style lj/cut 2.5
pair_coeff 1 1 1.0 1.0 2.5
# set neighbor bins to cutoff + skin
neighbor 0.3 bin
neigh_modify delay 0 every 20 check no binsize 2.8
fix 1 all nve
run $t

26
bench/KEPLER/in.lj.kokkos.omp
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# 3d Lennard-Jones melt
# set neighlist style and comm mode
package kokkos neigh $n comm/exchange $c comm/forward $c
units lj
atom_style atomic
lattice fcc 0.8442
region box block 0 $x 0 $y 0 $z
create_box 1 box
create_atoms 1 box
mass 1 1.0
velocity all create 1.44 87287 loop geom
pair_style lj/cut 2.5
pair_coeff 1 1 1.0 1.0 2.5
neighbor 0.3 bin
neigh_modify delay 0 every 20 check no
fix 1 all nve
run $t

26
bench/KEPLER/in.lj.omp
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# 3d Lennard-Jones melt
# set number of threads per MPI task
package omp $h
units lj
atom_style atomic
lattice fcc 0.8442
region box block 0 $x 0 $y 0 $z
create_box 1 box
create_atoms 1 box
mass 1 1.0
velocity all create 1.44 87287 loop geom
pair_style lj/cut 2.5
pair_coeff 1 1 1.0 1.0 2.5
neighbor 0.3 bin
neigh_modify delay 0 every 20 check no
fix 1 all nve
run $t

22
bench/KEPLER/in.lj.opt
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@ -1,22 +0,0 @@
# 3d Lennard-Jones melt
units lj
atom_style atomic
lattice fcc 0.8442
region box block 0 $x 0 $y 0 $z
create_box 1 box
create_atoms 1 box
mass 1 1.0
velocity all create 1.44 87287 loop geom
pair_style lj/cut 2.5
pair_coeff 1 1 1.0 1.0 2.5
neighbor 0.3 bin
neigh_modify delay 0 every 20 check no
fix 1 all nve
run $t