update log files for airebo and atm examples
This commit is contained in:
Axel Kohlmeyer
@ -1,31 +1,31 @@
|
||||
# Axilrod-Teller-Muto potential example
|
||||
|
||||
variable x index 1
|
||||
variable y index 1
|
||||
variable z index 1
|
||||
variable x index 1
|
||||
variable y index 1
|
||||
variable z index 1
|
||||
|
||||
variable xx equal 10*$x
|
||||
variable yy equal 10*$y
|
||||
variable zz equal 10*$z
|
||||
variable xx equal 10*$x
|
||||
variable yy equal 10*$y
|
||||
variable zz equal 10*$z
|
||||
|
||||
units lj
|
||||
atom_style atomic
|
||||
units lj
|
||||
atom_style atomic
|
||||
|
||||
lattice fcc 0.65
|
||||
region box block 0 ${xx} 0 ${yy} 0 ${zz}
|
||||
create_box 1 box
|
||||
create_atoms 1 box
|
||||
lattice fcc 0.65
|
||||
region box block 0 ${xx} 0 ${yy} 0 ${zz}
|
||||
create_box 1 box
|
||||
create_atoms 1 box
|
||||
|
||||
pair_style hybrid/overlay lj/cut 4.5 atm 4.5 2.5
|
||||
pair_coeff * * lj/cut 1.0 1.0
|
||||
pair_coeff * * atm * 0.072
|
||||
pair_style hybrid/overlay lj/cut 4.5 atm 4.5 2.5
|
||||
pair_coeff * * lj/cut 1.0 1.0
|
||||
pair_coeff * * atm * 0.072
|
||||
|
||||
mass * 1.0
|
||||
velocity all create 1.033 12345678 loop geom
|
||||
mass * 1.0
|
||||
velocity all create 1.033 12345678 loop geom
|
||||
|
||||
fix 1 all nvt temp 1.033 1.033 0.05
|
||||
fix 1 all nvt temp 1.033 1.033 0.05
|
||||
|
||||
timestep 0.002
|
||||
thermo 5
|
||||
thermo 5
|
||||
|
||||
run 25
|
||||
run 25
|
||||
|
||||
@ -1,4 +1,5 @@
|
||||
LAMMPS (22 Aug 2018)
|
||||
LAMMPS (27 Nov 2018)
|
||||
using 1 OpenMP thread(s) per MPI task
|
||||
# Axilrod-Teller-Muto potential example
|
||||
|
||||
variable x index 1
|
||||
@ -26,7 +27,7 @@ Created orthogonal box = (0 0 0) to (18.3252 18.3252 18.3252)
|
||||
1 by 1 by 1 MPI processor grid
|
||||
create_atoms 1 box
|
||||
Created 4000 atoms
|
||||
Time spent = 0.00139618 secs
|
||||
Time spent = 0.000354767 secs
|
||||
|
||||
pair_style hybrid/overlay lj/cut 4.5 atm 4.5 2.5
|
||||
pair_coeff * * lj/cut 1.0 1.0
|
||||
@ -66,20 +67,20 @@ Step Temp E_pair E_mol TotEng Press
|
||||
15 1.0376519 -4.84599 0 -3.2899013 -4.0278711
|
||||
20 1.0382257 -4.8478854 0 -3.2909361 -3.9368052
|
||||
25 1.0347886 -4.84473 0 -3.2929351 -3.8044469
|
||||
Loop time of 15.95 on 1 procs for 25 steps with 4000 atoms
|
||||
Loop time of 11.3218 on 1 procs for 25 steps with 4000 atoms
|
||||
|
||||
Performance: 270.846 tau/day, 1.567 timesteps/s
|
||||
100.0% CPU use with 1 MPI tasks x no OpenMP threads
|
||||
Performance: 381.565 tau/day, 2.208 timesteps/s
|
||||
99.8% CPU use with 1 MPI tasks x 1 OpenMP threads
|
||||
|
||||
MPI task timing breakdown:
|
||||
Section | min time | avg time | max time |%varavg| %total
|
||||
---------------------------------------------------------------
|
||||
Pair | 15.946 | 15.946 | 15.946 | 0.0 | 99.97
|
||||
Pair | 11.319 | 11.319 | 11.319 | 0.0 | 99.98
|
||||
Neigh | 0 | 0 | 0 | 0.0 | 0.00
|
||||
Comm | 0.0015042 | 0.0015042 | 0.0015042 | 0.0 | 0.01
|
||||
Output | 0.00013781 | 0.00013781 | 0.00013781 | 0.0 | 0.00
|
||||
Modify | 0.0017776 | 0.0017776 | 0.0017776 | 0.0 | 0.01
|
||||
Other | | 0.0006771 | | | 0.00
|
||||
Comm | 0.0010235 | 0.0010235 | 0.0010235 | 0.0 | 0.01
|
||||
Output | 0.00010943 | 0.00010943 | 0.00010943 | 0.0 | 0.00
|
||||
Modify | 0.0012162 | 0.0012162 | 0.0012162 | 0.0 | 0.01
|
||||
Other | | 0.0004497 | | | 0.00
|
||||
|
||||
Nlocal: 4000 ave 4000 max 4000 min
|
||||
Histogram: 1 0 0 0 0 0 0 0 0 0
|
||||
@ -97,4 +98,4 @@ Dangerous builds = 0
|
||||
|
||||
Please see the log.cite file for references relevant to this simulation
|
||||
|
||||
Total wall time: 0:00:16
|
||||
Total wall time: 0:00:11
|
||||
@ -1,4 +1,5 @@
|
||||
LAMMPS (22 Aug 2018)
|
||||
LAMMPS (27 Nov 2018)
|
||||
using 1 OpenMP thread(s) per MPI task
|
||||
# Axilrod-Teller-Muto potential example
|
||||
|
||||
variable x index 1
|
||||
@ -26,7 +27,7 @@ Created orthogonal box = (0 0 0) to (18.3252 18.3252 18.3252)
|
||||
1 by 2 by 2 MPI processor grid
|
||||
create_atoms 1 box
|
||||
Created 4000 atoms
|
||||
Time spent = 0.000900984 secs
|
||||
Time spent = 0.000210762 secs
|
||||
|
||||
pair_style hybrid/overlay lj/cut 4.5 atm 4.5 2.5
|
||||
pair_coeff * * lj/cut 1.0 1.0
|
||||
@ -66,20 +67,20 @@ Step Temp E_pair E_mol TotEng Press
|
||||
15 1.0376519 -4.84599 0 -3.2899013 -4.0278711
|
||||
20 1.0382257 -4.8478854 0 -3.2909361 -3.9368052
|
||||
25 1.0347886 -4.84473 0 -3.2929351 -3.8044469
|
||||
Loop time of 4.34636 on 4 procs for 25 steps with 4000 atoms
|
||||
Loop time of 2.95263 on 4 procs for 25 steps with 4000 atoms
|
||||
|
||||
Performance: 993.935 tau/day, 5.752 timesteps/s
|
||||
99.6% CPU use with 4 MPI tasks x no OpenMP threads
|
||||
Performance: 1463.102 tau/day, 8.467 timesteps/s
|
||||
99.2% CPU use with 4 MPI tasks x 1 OpenMP threads
|
||||
|
||||
MPI task timing breakdown:
|
||||
Section | min time | avg time | max time |%varavg| %total
|
||||
---------------------------------------------------------------
|
||||
Pair | 3.9977 | 4.1036 | 4.209 | 4.9 | 94.41
|
||||
Pair | 2.8823 | 2.9082 | 2.9447 | 1.4 | 98.49
|
||||
Neigh | 0 | 0 | 0 | 0.0 | 0.00
|
||||
Comm | 0.13588 | 0.24134 | 0.34722 | 20.4 | 5.55
|
||||
Output | 0.00013757 | 0.00015104 | 0.00016761 | 0.0 | 0.00
|
||||
Modify | 0.00087953 | 0.00091547 | 0.00095582 | 0.0 | 0.02
|
||||
Other | | 0.0003656 | | | 0.01
|
||||
Comm | 0.0066586 | 0.043249 | 0.069202 | 11.8 | 1.46
|
||||
Output | 7.3671e-05 | 0.00015199 | 0.00038099 | 0.0 | 0.01
|
||||
Modify | 0.00061488 | 0.0006243 | 0.00063872 | 0.0 | 0.02
|
||||
Other | | 0.0004148 | | | 0.01
|
||||
|
||||
Nlocal: 1000 ave 1000 max 1000 min
|
||||
Histogram: 4 0 0 0 0 0 0 0 0 0
|
||||
@ -97,4 +98,4 @@ Dangerous builds = 0
|
||||
|
||||
Please see the log.cite file for references relevant to this simulation
|
||||
|
||||
Total wall time: 0:00:04
|
||||
Total wall time: 0:00:03
|
||||
Reference in New Issue
Block a user