Merge branch 'develop' into fix-gauss
This commit is contained in:
Axel Kohlmeyer
@ -46,8 +46,8 @@ fix integrate mobile nve
|
||||
fix thermostat mobile langevin 300.0 300.0 2000.0 234624
|
||||
|
||||
# IMD setup.
|
||||
fix comm all imd 6789 unwrap on trate 10
|
||||
#fix comm all imd 6789 unwrap on trate 10 nowait on
|
||||
#fix comm all imd 6789 unwrap on trate 10
|
||||
fix comm all imd 6789 unwrap on trate 10 nowait on
|
||||
|
||||
# temperature is based on mobile atoms only
|
||||
compute mobtemp mobile temp
|
||||
|
||||
@ -1,16 +1,20 @@
|
||||
# stick a buckyball into a nanotube
|
||||
|
||||
# enable GPU package from within the input:
|
||||
package gpu 0 pair/only on
|
||||
suffix gpu
|
||||
|
||||
units real
|
||||
dimension 3
|
||||
boundary f f f
|
||||
atom_style molecular
|
||||
newton off
|
||||
|
||||
processors * * 1
|
||||
|
||||
# read topology
|
||||
read_data data.bucky-plus-cnt
|
||||
|
||||
pair_style lj/cut/gpu 10.0
|
||||
pair_style lj/cut 10.0
|
||||
bond_style harmonic
|
||||
angle_style charmm
|
||||
dihedral_style charmm
|
||||
@ -29,9 +33,6 @@ neigh_modify delay 0 every 1 check yes
|
||||
|
||||
timestep 2.0
|
||||
|
||||
# required for GPU acceleration
|
||||
fix gpu all gpu force 0 0 1.0
|
||||
|
||||
# we only move some atoms.
|
||||
group mobile type 1
|
||||
|
||||
@ -49,8 +50,8 @@ fix integrate mobile nve
|
||||
fix thermostat mobile langevin 300.0 300.0 2000.0 234624
|
||||
|
||||
# IMD setup.
|
||||
fix comm all imd 6789 unwrap on trate 10
|
||||
#fix comm all imd 6789 unwrap on trate 10 nowait on
|
||||
#fix comm all imd 6789 unwrap on trate 10
|
||||
fix comm all imd 6789 unwrap on trate 10 nowait on
|
||||
|
||||
# temperature is based on mobile atoms only
|
||||
compute mobtemp mobile temp
|
||||
|
||||
@ -1,8 +1,12 @@
|
||||
#
|
||||
#
|
||||
|
||||
# enable GPU package from within the input:
|
||||
package gpu 0 pair/only on
|
||||
suffix gpu
|
||||
|
||||
units real
|
||||
neighbor 2.5 bin
|
||||
neigh_modify delay 1 every 1
|
||||
newton off
|
||||
|
||||
atom_style full
|
||||
bond_style harmonic
|
||||
@ -10,20 +14,18 @@ angle_style charmm
|
||||
dihedral_style charmm
|
||||
improper_style harmonic
|
||||
|
||||
pair_style lj/charmm/coul/long/gpu 8 10
|
||||
pair_style lj/charmm/coul/long 8 10
|
||||
pair_modify mix arithmetic
|
||||
special_bonds charmm
|
||||
read_data data.deca-ala-solv
|
||||
|
||||
fix 0 all gpu force/neigh 0 0 1.0
|
||||
|
||||
group peptide id <= 103
|
||||
fix rigidh all shake 1e-6 100 1000 t 1 2 3 4 5 a 23
|
||||
|
||||
thermo 100
|
||||
thermo_style multi
|
||||
timestep 2.0
|
||||
kspace_style pppm/gpu 1e-5
|
||||
kspace_style pppm 1e-5
|
||||
|
||||
fix ensemble all npt temp 300.0 300.0 100.0 iso 1.0 1.0 1000.0 drag 0.2
|
||||
|
||||
|
||||
@ -1,30 +1,32 @@
|
||||
# 3d Lennard-Jones melt
|
||||
# 3d Lennard-Jones melt with GPU package acceleration
|
||||
|
||||
units lj
|
||||
atom_style atomic
|
||||
newton off
|
||||
# enable GPU package from within the input:
|
||||
package gpu 0
|
||||
suffix gpu
|
||||
|
||||
lattice fcc 0.8442
|
||||
region box block 0 10 0 10 0 10
|
||||
create_box 1 box
|
||||
create_atoms 1 box
|
||||
mass 1 1.0
|
||||
units lj
|
||||
atom_style atomic
|
||||
|
||||
velocity all create 3.0 87287
|
||||
lattice fcc 0.8442
|
||||
region box block 0 10 0 10 0 10
|
||||
create_box 1 box
|
||||
create_atoms 1 box
|
||||
mass 1 1.0
|
||||
|
||||
pair_style lj/cut/gpu 2.5
|
||||
pair_coeff 1 1 1.0 1.0 2.5
|
||||
velocity all create 3.0 87287
|
||||
|
||||
neighbor 0.3 bin
|
||||
neigh_modify every 5 delay 10 check yes
|
||||
pair_style lj/cut 2.5
|
||||
pair_coeff 1 1 1.0 1.0 2.5
|
||||
|
||||
neighbor 0.3 bin
|
||||
neigh_modify every 5 delay 10 check yes
|
||||
|
||||
thermo_style custom step pe ke spcpu
|
||||
|
||||
fix 0 all gpu force/neigh 0 0 1.0
|
||||
fix 1 all nve
|
||||
fix 1 all nve
|
||||
|
||||
# IMD setup.
|
||||
fix comm all imd 5678 unwrap off fscale 20.0 trate 20 nowait on
|
||||
|
||||
thermo 500
|
||||
run 5000000
|
||||
thermo 500
|
||||
run 5000000
|
||||
|
||||
47
examples/gjf/README
Normal file
47
examples/gjf/README
Normal file
@ -0,0 +1,47 @@
|
||||
LAMMPS GJ THERMOSTAT EXAMPLE
|
||||
|
||||
Required LAMMPS packages: EXTRA-FIX, MOLECULE, EXTRA-PAIR
|
||||
|
||||
This directory contains the ingredients to run an NVT simulation using the
|
||||
GJ thermostats.
|
||||
|
||||
Example:
|
||||
|
||||
NP=4 #number of processors
|
||||
mpirun -np $NP lmp_mpi -in.gjf.vhalf
|
||||
|
||||
Compared to other thermostats, the GJ thermostat allows for larger timesteps
|
||||
with the correct Boltzmann statistics. A comparison using averaged properties
|
||||
from this example's input file is shown below. 'X' denotes a failed simulation.
|
||||
The theoretical value for KE is 1.1168 eV.
|
||||
|
||||
POTENTIAL ENERGY (eV)
|
||||
| Δt || 0.01 | 0.05 | 0.10 | 0.11 | 0.12 | 0.13 | 0.14 |
|
||||
|===================||========|========|========|========|========|========|========|
|
||||
| gjf half || -55.11 | -55.11 | -55.11 | -55.11 | -55.11 | -55.10 | -55.07 |
|
||||
| gjf full || -55.11 | -55.11 | -55.11 | -55.11 | -55.11 | -55.10 | -55.07 |
|
||||
| langevin || -55.11 | -55.07 | -54.87 | -54.79 | -54.65 | X | X |
|
||||
| nvt (Nose-Hoover) || -55.14 | -55.07 | -54.90 | -54.84 | -54.76 | X | X |
|
||||
|-------------------||--------|--------|--------|--------|--------|--------|--------|
|
||||
|
||||
KINETIC ENERGY (eV)
|
||||
| Δt || 0.01 | 0.05 | 0.10 | 0.11 | 0.12 | 0.13 | 0.14 |
|
||||
|===================||========|========|========|========|========|========|========|
|
||||
| gjf half || 1.117 | 1.116 | 1.119 | 1.119 | 1.123 | 1.136 | 1.170 |
|
||||
| gjf full || 1.116 | 1.071 | 0.938 | 0.898 | 0.858 | 0.817 | 0.780 |
|
||||
| langevin || 1.110 | 1.113 | 1.121 | 1.129 | 1.157 | X | X |
|
||||
| nvt (Nose-Hoover) || 1.083 | 1.109 | 1.112 | 1.113 | 1.114 | X | X |
|
||||
|-------------------||--------|--------|--------|--------|--------|--------|--------|
|
||||
|
||||
|
||||
Script Commands:
|
||||
--
|
||||
fix lang all gjf 10 10 1 26488
|
||||
--
|
||||
fix lang all gjf 10 10 1 26488 vel vfull
|
||||
--
|
||||
fix nve all nve
|
||||
fix lang all langevin 10 10 1 26488
|
||||
--
|
||||
fix noho all nvt temp 10 10 1
|
||||
--
|
||||
@ -1,13 +0,0 @@
|
||||
# LAMMPS GJF-2GJ THERMOSTAT EXAMPLE
|
||||
|
||||
## GJF-2GJ THERMOSTAT
|
||||
|
||||
This directory contains the ingredients to run an NVT simulation using the GJF-2GJ thermostat.
|
||||
|
||||
Example:
|
||||
```
|
||||
NP=4 #number of processors
|
||||
mpirun -np $NP lmp_mpi -in.gjf.vhalf
|
||||
```
|
||||
|
||||
## Required LAMMPS packages: MOLECULE package
|
||||
@ -1,23 +1,25 @@
|
||||
# GJF-2GJ thermostat
|
||||
# GJ thermostat
|
||||
|
||||
units metal
|
||||
atom_style full
|
||||
|
||||
boundary p p p
|
||||
read_data argon.lmp
|
||||
|
||||
include ff-argon.lmp
|
||||
|
||||
velocity all create 10 2357 mom yes dist gaussian
|
||||
|
||||
neighbor 1 bin
|
||||
|
||||
timestep 0.1
|
||||
|
||||
fix lang all langevin 10 10 1 26488 gjf vfull
|
||||
fix nve all nve
|
||||
compute myKE all ke
|
||||
compute myPE all pe
|
||||
|
||||
fix lang all gjf 10 10 1 26488 vel vfull method 1
|
||||
|
||||
thermo 200
|
||||
run 5000
|
||||
|
||||
fix energies all ave/time 1 20000 20000 c_myKE c_myPE #file ave.out
|
||||
|
||||
thermo 2000
|
||||
run 35000
|
||||
@ -1,23 +1,25 @@
|
||||
# GJF-2GJ thermostat
|
||||
# GJ thermostat
|
||||
|
||||
units metal
|
||||
atom_style full
|
||||
|
||||
boundary p p p
|
||||
read_data argon.lmp
|
||||
|
||||
include ff-argon.lmp
|
||||
|
||||
velocity all create 10 2357 mom yes dist gaussian
|
||||
|
||||
neighbor 1 bin
|
||||
|
||||
timestep 0.1
|
||||
|
||||
fix lang all langevin 10 10 1 26488 gjf vhalf
|
||||
fix nve all nve
|
||||
compute myKE all ke
|
||||
compute myPE all pe
|
||||
|
||||
fix lang all gjf 10 10 1 26488
|
||||
|
||||
thermo 200
|
||||
run 5000
|
||||
|
||||
fix energies all ave/time 1 20000 20000 c_myKE c_myPE #file ave.out
|
||||
|
||||
thermo 2000
|
||||
run 35000
|
||||
@ -1,125 +0,0 @@
|
||||
LAMMPS (19 Sep 2019)
|
||||
using 1 OpenMP thread(s) per MPI task
|
||||
# GJF-2GJ thermostat
|
||||
|
||||
units metal
|
||||
atom_style full
|
||||
|
||||
boundary p p p
|
||||
read_data argon.lmp
|
||||
orthogonal box = (0 0 0) to (32.146 32.146 32.146)
|
||||
1 by 1 by 1 MPI processor grid
|
||||
reading atoms ...
|
||||
864 atoms
|
||||
0 = max # of 1-2 neighbors
|
||||
0 = max # of 1-3 neighbors
|
||||
0 = max # of 1-4 neighbors
|
||||
1 = max # of special neighbors
|
||||
special bonds CPU = 0.000150019 secs
|
||||
read_data CPU = 0.001946 secs
|
||||
|
||||
include ff-argon.lmp
|
||||
#############################
|
||||
#Atoms types - mass - charge#
|
||||
#############################
|
||||
#@ 1 atom types #!THIS LINE IS NECESSARY DON'T SPEND HOURS FINDING THAT OUT!#
|
||||
|
||||
variable Ar equal 1
|
||||
|
||||
#############
|
||||
#Atom Masses#
|
||||
#############
|
||||
|
||||
mass ${Ar} 39.903
|
||||
mass 1 39.903
|
||||
|
||||
###########################
|
||||
#Pair Potentials - Tersoff#
|
||||
###########################
|
||||
|
||||
pair_style lj/cubic
|
||||
pair_coeff * * 0.0102701 3.42
|
||||
|
||||
|
||||
velocity all create 10 2357 mom yes dist gaussian
|
||||
|
||||
neighbor 1 bin
|
||||
|
||||
timestep 0.1
|
||||
|
||||
fix lang all langevin 10 10 1 26488 gjf vfull
|
||||
fix nve all nve
|
||||
|
||||
thermo 200
|
||||
run 5000
|
||||
Neighbor list info ...
|
||||
update every 1 steps, delay 10 steps, check yes
|
||||
max neighbors/atom: 2000, page size: 100000
|
||||
master list distance cutoff = 6.94072
|
||||
ghost atom cutoff = 6.94072
|
||||
binsize = 3.47036, bins = 10 10 10
|
||||
1 neighbor lists, perpetual/occasional/extra = 1 0 0
|
||||
(1) pair lj/cubic, perpetual
|
||||
attributes: half, newton on
|
||||
pair build: half/bin/newton
|
||||
stencil: half/bin/3d/newton
|
||||
bin: standard
|
||||
Per MPI rank memory allocation (min/avg/max) = 6.875 | 6.875 | 6.875 Mbytes
|
||||
Step Temp E_pair E_mol TotEng Press
|
||||
0 11.080223 -56.207655 0 -54.97164 37.215524
|
||||
200 8.2588471 -55.073602 0 -54.152316 339.80416
|
||||
400 8.1427292 -55.072244 0 -54.16391 338.91883
|
||||
600 8.7595618 -55.066739 0 -54.089596 344.25426
|
||||
800 8.550633 -55.148315 0 -54.194479 318.9385
|
||||
1000 8.5394337 -55.125709 0 -54.173122 326.59471
|
||||
1200 8.565973 -55.114892 0 -54.159345 328.5193
|
||||
1400 8.2092914 -55.109233 0 -54.193475 329.56161
|
||||
1600 8.209495 -55.138161 0 -54.22238 321.39971
|
||||
1800 8.4039924 -55.13355 0 -54.196072 322.64214
|
||||
2000 8.4548937 -55.062994 0 -54.119838 343.29888
|
||||
2200 8.3775139 -55.13364 0 -54.199116 323.63744
|
||||
2400 8.537332 -55.163702 0 -54.21135 315.62864
|
||||
2600 8.672488 -55.112054 0 -54.144625 330.1106
|
||||
2800 8.3000218 -55.147275 0 -54.221396 318.73112
|
||||
3000 8.3552421 -55.135164 0 -54.203124 323.53075
|
||||
3200 8.4126798 -55.135753 0 -54.197306 321.48817
|
||||
3400 8.4986413 -55.135408 0 -54.187372 323.42951
|
||||
3600 8.38431 -55.103932 0 -54.16865 330.68929
|
||||
3800 8.8262454 -55.103648 0 -54.119067 332.97779
|
||||
4000 7.9658136 -55.120402 0 -54.231803 324.9595
|
||||
4200 8.2265544 -55.129011 0 -54.211327 323.87069
|
||||
4400 8.1253738 -55.153089 0 -54.246691 316.304
|
||||
4600 8.2010823 -55.124053 0 -54.20921 325.98402
|
||||
4800 8.5512149 -55.075877 0 -54.121976 338.30137
|
||||
5000 8.4737659 -55.158604 0 -54.213343 316.22418
|
||||
Loop time of 2.73236 on 1 procs for 5000 steps with 864 atoms
|
||||
|
||||
Performance: 15810.507 ns/day, 0.002 hours/ns, 1829.920 timesteps/s
|
||||
99.7% CPU use with 1 MPI tasks x 1 OpenMP threads
|
||||
|
||||
MPI task timing breakdown:
|
||||
Section | min time | avg time | max time |%varavg| %total
|
||||
---------------------------------------------------------------
|
||||
Pair | 1.4262 | 1.4262 | 1.4262 | 0.0 | 52.20
|
||||
Bond | 0.00042836 | 0.00042836 | 0.00042836 | 0.0 | 0.02
|
||||
Neigh | 0.12819 | 0.12819 | 0.12819 | 0.0 | 4.69
|
||||
Comm | 0.058611 | 0.058611 | 0.058611 | 0.0 | 2.15
|
||||
Output | 0.00047283 | 0.00047283 | 0.00047283 | 0.0 | 0.02
|
||||
Modify | 1.0924 | 1.0924 | 1.0924 | 0.0 | 39.98
|
||||
Other | | 0.02605 | | | 0.95
|
||||
|
||||
Nlocal: 864 ave 864 max 864 min
|
||||
Histogram: 1 0 0 0 0 0 0 0 0 0
|
||||
Nghost: 1593 ave 1593 max 1593 min
|
||||
Histogram: 1 0 0 0 0 0 0 0 0 0
|
||||
Neighs: 18143 ave 18143 max 18143 min
|
||||
Histogram: 1 0 0 0 0 0 0 0 0 0
|
||||
|
||||
Total # of neighbors = 18143
|
||||
Ave neighs/atom = 20.9988
|
||||
Ave special neighs/atom = 0
|
||||
Neighbor list builds = 158
|
||||
Dangerous builds = 5
|
||||
|
||||
|
||||
Total wall time: 0:00:02
|
||||
@ -1,125 +0,0 @@
|
||||
LAMMPS (19 Sep 2019)
|
||||
using 1 OpenMP thread(s) per MPI task
|
||||
# GJF-2GJ thermostat
|
||||
|
||||
units metal
|
||||
atom_style full
|
||||
|
||||
boundary p p p
|
||||
read_data argon.lmp
|
||||
orthogonal box = (0 0 0) to (32.146 32.146 32.146)
|
||||
1 by 2 by 2 MPI processor grid
|
||||
reading atoms ...
|
||||
864 atoms
|
||||
0 = max # of 1-2 neighbors
|
||||
0 = max # of 1-3 neighbors
|
||||
0 = max # of 1-4 neighbors
|
||||
1 = max # of special neighbors
|
||||
special bonds CPU = 0.000556268 secs
|
||||
read_data CPU = 0.003817 secs
|
||||
|
||||
include ff-argon.lmp
|
||||
#############################
|
||||
#Atoms types - mass - charge#
|
||||
#############################
|
||||
#@ 1 atom types #!THIS LINE IS NECESSARY DON'T SPEND HOURS FINDING THAT OUT!#
|
||||
|
||||
variable Ar equal 1
|
||||
|
||||
#############
|
||||
#Atom Masses#
|
||||
#############
|
||||
|
||||
mass ${Ar} 39.903
|
||||
mass 1 39.903
|
||||
|
||||
###########################
|
||||
#Pair Potentials - Tersoff#
|
||||
###########################
|
||||
|
||||
pair_style lj/cubic
|
||||
pair_coeff * * 0.0102701 3.42
|
||||
|
||||
|
||||
velocity all create 10 2357 mom yes dist gaussian
|
||||
|
||||
neighbor 1 bin
|
||||
|
||||
timestep 0.1
|
||||
|
||||
fix lang all langevin 10 10 1 26488 gjf vfull
|
||||
fix nve all nve
|
||||
|
||||
thermo 200
|
||||
run 5000
|
||||
Neighbor list info ...
|
||||
update every 1 steps, delay 10 steps, check yes
|
||||
max neighbors/atom: 2000, page size: 100000
|
||||
master list distance cutoff = 6.94072
|
||||
ghost atom cutoff = 6.94072
|
||||
binsize = 3.47036, bins = 10 10 10
|
||||
1 neighbor lists, perpetual/occasional/extra = 1 0 0
|
||||
(1) pair lj/cubic, perpetual
|
||||
attributes: half, newton on
|
||||
pair build: half/bin/newton
|
||||
stencil: half/bin/3d/newton
|
||||
bin: standard
|
||||
Per MPI rank memory allocation (min/avg/max) = 6.808 | 6.808 | 6.808 Mbytes
|
||||
Step Temp E_pair E_mol TotEng Press
|
||||
0 11.080228 -56.207655 0 -54.971639 37.215541
|
||||
200 8.4818184 -55.127334 0 -54.181174 324.96159
|
||||
400 8.5960916 -55.09236 0 -54.133453 334.83136
|
||||
600 8.1607556 -55.073136 0 -54.162791 339.035
|
||||
800 8.8350489 -55.133382 0 -54.147819 324.48149
|
||||
1000 8.5692704 -55.118463 0 -54.162548 327.26328
|
||||
1200 8.4174147 -55.126297 0 -54.187322 324.4248
|
||||
1400 8.6362603 -55.123075 0 -54.159688 326.7798
|
||||
1600 8.222512 -55.153799 0 -54.236565 317.8147
|
||||
1800 8.324523 -55.116698 0 -54.188085 327.35373
|
||||
2000 7.9615959 -55.155825 0 -54.267697 315.37215
|
||||
2200 8.495968 -55.083943 0 -54.136205 336.67775
|
||||
2400 7.7926986 -55.044816 0 -54.175529 344.87758
|
||||
2600 8.1551351 -55.069404 0 -54.159687 339.60901
|
||||
2800 8.2593599 -55.084151 0 -54.162807 336.54935
|
||||
3000 8.2860869 -55.110296 0 -54.185971 328.99074
|
||||
3200 8.4074534 -55.123576 0 -54.185712 326.06823
|
||||
3400 8.6694364 -55.128925 0 -54.161836 324.67512
|
||||
3600 8.5718984 -55.129861 0 -54.173653 325.20586
|
||||
3800 8.508102 -55.099093 0 -54.150001 333.91437
|
||||
4000 8.2966658 -55.117782 0 -54.192276 327.13516
|
||||
4200 8.7641728 -55.135792 0 -54.158136 324.00844
|
||||
4400 8.8827909 -55.096369 0 -54.10548 335.08467
|
||||
4600 8.7666577 -55.127213 0 -54.149279 326.15539
|
||||
4800 8.6670762 -55.163395 0 -54.19657 316.48383
|
||||
5000 8.1893094 -55.073756 0 -54.160226 337.95271
|
||||
Loop time of 0.870594 on 4 procs for 5000 steps with 864 atoms
|
||||
|
||||
Performance: 49621.267 ns/day, 0.000 hours/ns, 5743.202 timesteps/s
|
||||
96.5% CPU use with 4 MPI tasks x 1 OpenMP threads
|
||||
|
||||
MPI task timing breakdown:
|
||||
Section | min time | avg time | max time |%varavg| %total
|
||||
---------------------------------------------------------------
|
||||
Pair | 0.33582 | 0.35125 | 0.3724 | 2.3 | 40.35
|
||||
Bond | 0.00030267 | 0.00031316 | 0.00033538 | 0.0 | 0.04
|
||||
Neigh | 0.034246 | 0.03479 | 0.035904 | 0.4 | 4.00
|
||||
Comm | 0.15068 | 0.17419 | 0.19191 | 3.6 | 20.01
|
||||
Output | 0.00044776 | 0.00054703 | 0.00083177 | 0.0 | 0.06
|
||||
Modify | 0.27679 | 0.28079 | 0.28849 | 0.9 | 32.25
|
||||
Other | | 0.02871 | | | 3.30
|
||||
|
||||
Nlocal: 216 ave 216 max 216 min
|
||||
Histogram: 4 0 0 0 0 0 0 0 0 0
|
||||
Nghost: 888.75 ave 899 max 876 min
|
||||
Histogram: 1 0 1 0 0 0 0 0 0 2
|
||||
Neighs: 4536 ave 4737 max 4335 min
|
||||
Histogram: 2 0 0 0 0 0 0 0 0 2
|
||||
|
||||
Total # of neighbors = 18144
|
||||
Ave neighs/atom = 21
|
||||
Ave special neighs/atom = 0
|
||||
Neighbor list builds = 178
|
||||
Dangerous builds = 11
|
||||
|
||||
|
||||
Total wall time: 0:00:00
|
||||
@ -1,125 +0,0 @@
|
||||
LAMMPS (19 Sep 2019)
|
||||
using 1 OpenMP thread(s) per MPI task
|
||||
# GJF-2GJ thermostat
|
||||
|
||||
units metal
|
||||
atom_style full
|
||||
|
||||
boundary p p p
|
||||
read_data argon.lmp
|
||||
orthogonal box = (0 0 0) to (32.146 32.146 32.146)
|
||||
1 by 1 by 1 MPI processor grid
|
||||
reading atoms ...
|
||||
864 atoms
|
||||
0 = max # of 1-2 neighbors
|
||||
0 = max # of 1-3 neighbors
|
||||
0 = max # of 1-4 neighbors
|
||||
1 = max # of special neighbors
|
||||
special bonds CPU = 0.000147804 secs
|
||||
read_data CPU = 0.00194898 secs
|
||||
|
||||
include ff-argon.lmp
|
||||
#############################
|
||||
#Atoms types - mass - charge#
|
||||
#############################
|
||||
#@ 1 atom types #!THIS LINE IS NECESSARY DON'T SPEND HOURS FINDING THAT OUT!#
|
||||
|
||||
variable Ar equal 1
|
||||
|
||||
#############
|
||||
#Atom Masses#
|
||||
#############
|
||||
|
||||
mass ${Ar} 39.903
|
||||
mass 1 39.903
|
||||
|
||||
###########################
|
||||
#Pair Potentials - Tersoff#
|
||||
###########################
|
||||
|
||||
pair_style lj/cubic
|
||||
pair_coeff * * 0.0102701 3.42
|
||||
|
||||
|
||||
velocity all create 10 2357 mom yes dist gaussian
|
||||
|
||||
neighbor 1 bin
|
||||
|
||||
timestep 0.1
|
||||
|
||||
fix lang all langevin 10 10 1 26488 gjf vhalf
|
||||
fix nve all nve
|
||||
|
||||
thermo 200
|
||||
run 5000
|
||||
Neighbor list info ...
|
||||
update every 1 steps, delay 10 steps, check yes
|
||||
max neighbors/atom: 2000, page size: 100000
|
||||
master list distance cutoff = 6.94072
|
||||
ghost atom cutoff = 6.94072
|
||||
binsize = 3.47036, bins = 10 10 10
|
||||
1 neighbor lists, perpetual/occasional/extra = 1 0 0
|
||||
(1) pair lj/cubic, perpetual
|
||||
attributes: half, newton on
|
||||
pair build: half/bin/newton
|
||||
stencil: half/bin/3d/newton
|
||||
bin: standard
|
||||
Per MPI rank memory allocation (min/avg/max) = 6.5 | 6.5 | 6.5 Mbytes
|
||||
Step Temp E_pair E_mol TotEng Press
|
||||
0 11.080223 -56.207655 0 -54.97164 37.215524
|
||||
200 9.8808568 -55.073602 0 -53.971378 345.62207
|
||||
400 9.8712816 -55.072244 0 -53.971088 345.11889
|
||||
600 10.528988 -55.066739 0 -53.892214 350.60093
|
||||
800 10.167171 -55.148315 0 -54.014152 324.73679
|
||||
1000 10.029026 -55.125709 0 -54.006956 331.93766
|
||||
1200 10.194424 -55.114892 0 -53.977688 334.36032
|
||||
1400 9.3473846 -55.109233 0 -54.066518 333.64378
|
||||
1600 9.7774071 -55.138161 0 -54.047477 327.02358
|
||||
1800 9.9814275 -55.13355 0 -54.020107 328.30017
|
||||
2000 10.2515 -55.062994 0 -53.919424 349.74304
|
||||
2200 9.8126922 -55.13364 0 -54.039019 328.78521
|
||||
2400 10.044314 -55.163702 0 -54.043244 321.03397
|
||||
2600 10.543316 -55.112054 0 -53.935932 336.82099
|
||||
2800 9.7874375 -55.147275 0 -54.055472 324.06626
|
||||
3000 9.7703821 -55.135164 0 -54.045263 328.60665
|
||||
3200 10.141958 -55.135753 0 -54.004402 327.69084
|
||||
3400 10.160576 -55.135408 0 -54.00198 329.39063
|
||||
3600 10.044652 -55.103932 0 -53.983436 336.64469
|
||||
3800 10.662403 -55.103648 0 -53.914241 339.56382
|
||||
4000 9.2921047 -55.120402 0 -54.083853 329.71671
|
||||
4200 9.8744553 -55.129011 0 -54.027501 329.78147
|
||||
4400 9.4085964 -55.153089 0 -54.103546 320.90673
|
||||
4600 9.5463801 -55.124053 0 -54.05914 330.80941
|
||||
4800 10.223884 -55.075877 0 -53.935387 344.30099
|
||||
5000 9.6243338 -55.158604 0 -54.084996 320.3511
|
||||
Loop time of 2.29551 on 1 procs for 5000 steps with 864 atoms
|
||||
|
||||
Performance: 18819.358 ns/day, 0.001 hours/ns, 2178.166 timesteps/s
|
||||
99.7% CPU use with 1 MPI tasks x 1 OpenMP threads
|
||||
|
||||
MPI task timing breakdown:
|
||||
Section | min time | avg time | max time |%varavg| %total
|
||||
---------------------------------------------------------------
|
||||
Pair | 1.4393 | 1.4393 | 1.4393 | 0.0 | 62.70
|
||||
Bond | 0.0004441 | 0.0004441 | 0.0004441 | 0.0 | 0.02
|
||||
Neigh | 0.12136 | 0.12136 | 0.12136 | 0.0 | 5.29
|
||||
Comm | 0.059342 | 0.059342 | 0.059342 | 0.0 | 2.59
|
||||
Output | 0.00046968 | 0.00046968 | 0.00046968 | 0.0 | 0.02
|
||||
Modify | 0.64937 | 0.64937 | 0.64937 | 0.0 | 28.29
|
||||
Other | | 0.02522 | | | 1.10
|
||||
|
||||
Nlocal: 864 ave 864 max 864 min
|
||||
Histogram: 1 0 0 0 0 0 0 0 0 0
|
||||
Nghost: 1593 ave 1593 max 1593 min
|
||||
Histogram: 1 0 0 0 0 0 0 0 0 0
|
||||
Neighs: 18143 ave 18143 max 18143 min
|
||||
Histogram: 1 0 0 0 0 0 0 0 0 0
|
||||
|
||||
Total # of neighbors = 18143
|
||||
Ave neighs/atom = 20.9988
|
||||
Ave special neighs/atom = 0
|
||||
Neighbor list builds = 158
|
||||
Dangerous builds = 5
|
||||
|
||||
|
||||
Total wall time: 0:00:02
|
||||
@ -1,125 +0,0 @@
|
||||
LAMMPS (19 Sep 2019)
|
||||
using 1 OpenMP thread(s) per MPI task
|
||||
# GJF-2GJ thermostat
|
||||
|
||||
units metal
|
||||
atom_style full
|
||||
|
||||
boundary p p p
|
||||
read_data argon.lmp
|
||||
orthogonal box = (0 0 0) to (32.146 32.146 32.146)
|
||||
1 by 2 by 2 MPI processor grid
|
||||
reading atoms ...
|
||||
864 atoms
|
||||
0 = max # of 1-2 neighbors
|
||||
0 = max # of 1-3 neighbors
|
||||
0 = max # of 1-4 neighbors
|
||||
1 = max # of special neighbors
|
||||
special bonds CPU = 0.000315903 secs
|
||||
read_data CPU = 0.0653752 secs
|
||||
|
||||
include ff-argon.lmp
|
||||
#############################
|
||||
#Atoms types - mass - charge#
|
||||
#############################
|
||||
#@ 1 atom types #!THIS LINE IS NECESSARY DON'T SPEND HOURS FINDING THAT OUT!#
|
||||
|
||||
variable Ar equal 1
|
||||
|
||||
#############
|
||||
#Atom Masses#
|
||||
#############
|
||||
|
||||
mass ${Ar} 39.903
|
||||
mass 1 39.903
|
||||
|
||||
###########################
|
||||
#Pair Potentials - Tersoff#
|
||||
###########################
|
||||
|
||||
pair_style lj/cubic
|
||||
pair_coeff * * 0.0102701 3.42
|
||||
|
||||
|
||||
velocity all create 10 2357 mom yes dist gaussian
|
||||
|
||||
neighbor 1 bin
|
||||
|
||||
timestep 0.1
|
||||
|
||||
fix lang all langevin 10 10 1 26488 gjf vhalf
|
||||
fix nve all nve
|
||||
|
||||
thermo 200
|
||||
run 5000
|
||||
Neighbor list info ...
|
||||
update every 1 steps, delay 10 steps, check yes
|
||||
max neighbors/atom: 2000, page size: 100000
|
||||
master list distance cutoff = 6.94072
|
||||
ghost atom cutoff = 6.94072
|
||||
binsize = 3.47036, bins = 10 10 10
|
||||
1 neighbor lists, perpetual/occasional/extra = 1 0 0
|
||||
(1) pair lj/cubic, perpetual
|
||||
attributes: half, newton on
|
||||
pair build: half/bin/newton
|
||||
stencil: half/bin/3d/newton
|
||||
bin: standard
|
||||
Per MPI rank memory allocation (min/avg/max) = 6.433 | 6.433 | 6.433 Mbytes
|
||||
Step Temp E_pair E_mol TotEng Press
|
||||
0 11.080228 -56.207655 0 -54.971639 37.215541
|
||||
200 9.8046716 -55.127334 0 -54.033608 329.70647
|
||||
400 10.174622 -55.09236 0 -53.957366 340.49331
|
||||
600 9.9812299 -55.073136 0 -53.959714 345.56477
|
||||
800 10.512874 -55.133382 0 -53.960655 330.4996
|
||||
1000 9.9587885 -55.118463 0 -54.007545 332.24728
|
||||
1200 10.236607 -55.126297 0 -53.984388 330.94998
|
||||
1400 10.134679 -55.123075 0 -53.992537 332.15441
|
||||
1600 9.8934078 -55.153799 0 -54.050174 323.80795
|
||||
1800 10.064966 -55.116698 0 -53.993936 333.59644
|
||||
2000 9.6736107 -55.155825 0 -54.076719 321.5129
|
||||
2200 10.264537 -55.083943 0 -53.938918 343.02135
|
||||
2400 9.5640032 -55.044816 0 -53.977937 351.23099
|
||||
2600 9.6581077 -55.069404 0 -53.992028 344.99996
|
||||
2800 9.9622575 -55.084151 0 -53.972846 342.6574
|
||||
3000 9.8724909 -55.110296 0 -54.009005 334.68094
|
||||
3200 10.032027 -55.123576 0 -54.004488 331.89534
|
||||
3400 10.221132 -55.128925 0 -53.988742 330.24082
|
||||
3600 10.085802 -55.129861 0 -54.004774 330.63601
|
||||
3800 10.098545 -55.099093 0 -53.972585 339.61905
|
||||
4000 10.000257 -55.117782 0 -54.002238 333.24569
|
||||
4200 10.20477 -55.135792 0 -53.997435 329.17565
|
||||
4400 10.545132 -55.096369 0 -53.920044 341.04725
|
||||
4600 10.376108 -55.127213 0 -53.969743 331.92825
|
||||
4800 10.247392 -55.163395 0 -54.020283 322.15219
|
||||
5000 9.7753102 -55.073756 0 -53.983305 343.64146
|
||||
Loop time of 1.19785 on 4 procs for 5000 steps with 864 atoms
|
||||
|
||||
Performance: 36064.674 ns/day, 0.001 hours/ns, 4174.152 timesteps/s
|
||||
88.6% CPU use with 4 MPI tasks x 1 OpenMP threads
|
||||
|
||||
MPI task timing breakdown:
|
||||
Section | min time | avg time | max time |%varavg| %total
|
||||
---------------------------------------------------------------
|
||||
Pair | 0.36387 | 0.38652 | 0.44086 | 5.1 | 32.27
|
||||
Bond | 0.00028847 | 0.00030833 | 0.000338 | 0.0 | 0.03
|
||||
Neigh | 0.033934 | 0.034959 | 0.036917 | 0.6 | 2.92
|
||||
Comm | 0.39292 | 0.47821 | 0.52198 | 7.3 | 39.92
|
||||
Output | 0.00050343 | 0.0012343 | 0.0023338 | 1.9 | 0.10
|
||||
Modify | 0.1605 | 0.17963 | 0.19457 | 2.9 | 15.00
|
||||
Other | | 0.117 | | | 9.77
|
||||
|
||||
Nlocal: 216 ave 216 max 216 min
|
||||
Histogram: 4 0 0 0 0 0 0 0 0 0
|
||||
Nghost: 888.75 ave 899 max 876 min
|
||||
Histogram: 1 0 1 0 0 0 0 0 0 2
|
||||
Neighs: 4536 ave 4737 max 4335 min
|
||||
Histogram: 2 0 0 0 0 0 0 0 0 2
|
||||
|
||||
Total # of neighbors = 18144
|
||||
Ave neighs/atom = 21
|
||||
Ave special neighs/atom = 0
|
||||
Neighbor list builds = 178
|
||||
Dangerous builds = 11
|
||||
|
||||
|
||||
Total wall time: 0:00:01
|
||||
193
examples/gjf/log.2Apr25.gjf.vfull.g++.1
Normal file
193
examples/gjf/log.2Apr25.gjf.vfull.g++.1
Normal file
@ -0,0 +1,193 @@
|
||||
LAMMPS (2 Apr 2025 - Development - d4867ab55e-modified)
|
||||
OMP_NUM_THREADS environment is not set. Defaulting to 1 thread. (src/comm.cpp:99)
|
||||
using 1 OpenMP thread(s) per MPI task
|
||||
# GJ thermostat
|
||||
|
||||
units metal
|
||||
atom_style full
|
||||
|
||||
boundary p p p
|
||||
read_data argon.lmp
|
||||
Reading data file ...
|
||||
orthogonal box = (0 0 0) to (32.146 32.146 32.146)
|
||||
1 by 1 by 1 MPI processor grid
|
||||
reading atoms ...
|
||||
864 atoms
|
||||
Finding 1-2 1-3 1-4 neighbors ...
|
||||
special bond factors lj: 0 0 0
|
||||
special bond factors coul: 0 0 0
|
||||
0 = max # of 1-2 neighbors
|
||||
0 = max # of 1-3 neighbors
|
||||
0 = max # of 1-4 neighbors
|
||||
1 = max # of special neighbors
|
||||
special bonds CPU = 0.000 seconds
|
||||
read_data CPU = 0.007 seconds
|
||||
include ff-argon.lmp
|
||||
#############################
|
||||
#Atoms types - mass - charge#
|
||||
#############################
|
||||
#@ 1 atom types #!THIS LINE IS NECESSARY DON'T SPEND HOURS FINDING THAT OUT!#
|
||||
|
||||
variable Ar equal 1
|
||||
|
||||
#############
|
||||
#Atom Masses#
|
||||
#############
|
||||
|
||||
mass ${Ar} 39.903
|
||||
mass 1 39.903
|
||||
|
||||
###########################
|
||||
#Pair Potentials - Tersoff#
|
||||
###########################
|
||||
|
||||
pair_style lj/cubic
|
||||
pair_coeff * * 0.0102701 3.42
|
||||
|
||||
|
||||
velocity all create 10 2357 mom yes dist gaussian
|
||||
neighbor 1 bin
|
||||
|
||||
timestep 0.1
|
||||
|
||||
compute myKE all ke
|
||||
compute myPE all pe
|
||||
|
||||
fix lang all gjf 10 10 1 26488 vel vfull method 1
|
||||
|
||||
run 5000
|
||||
|
||||
CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE
|
||||
|
||||
Your simulation uses code contributions which should be cited:
|
||||
|
||||
- GJ methods: doi:10.1080/00268976.2019.1662506
|
||||
|
||||
@Article{gronbech-jensen_complete_2020,
|
||||
title = {Complete set of stochastic Verlet-type thermostats for correct Langevin simulations},
|
||||
volume = {118},
|
||||
number = {8},
|
||||
url = {https://www.tandfonline.com/doi/full/10.1080/00268976.2019.1662506},
|
||||
doi = {10.1080/00268976.2019.1662506},
|
||||
journal = {Molecular Physics},
|
||||
author = {Grønbech-Jensen, Niels},
|
||||
year = {2020}
|
||||
}
|
||||
|
||||
- GJ-I vfull method: doi:10.1080/00268976.2012.760055
|
||||
|
||||
@Article{gronbech-jensen_simple_2013,
|
||||
title = {A simple and effective Verlet-type algorithm for simulating Langevin dynamics},
|
||||
volume = {111},
|
||||
url = {http://www.tandfonline.com/doi/abs/10.1080/00268976.2012.760055},
|
||||
doi = {10.1080/00268976.2012.760055},
|
||||
pages = {983-991},
|
||||
number = {8},
|
||||
journal = {Molecular Physics},
|
||||
author = {Grønbech-Jensen, Niels and Farago, Oded},
|
||||
year = {2013}
|
||||
}
|
||||
|
||||
CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE
|
||||
|
||||
Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule
|
||||
Neighbor list info ...
|
||||
update: every = 1 steps, delay = 0 steps, check = yes
|
||||
max neighbors/atom: 2000, page size: 100000
|
||||
master list distance cutoff = 6.9407173
|
||||
ghost atom cutoff = 6.9407173
|
||||
binsize = 3.4703587, bins = 10 10 10
|
||||
1 neighbor lists, perpetual/occasional/extra = 1 0 0
|
||||
(1) pair lj/cubic, perpetual
|
||||
attributes: half, newton on
|
||||
pair build: half/bin/newton
|
||||
stencil: half/bin/3d
|
||||
bin: standard
|
||||
Per MPI rank memory allocation (min/avg/max) = 6.481 | 6.481 | 6.481 Mbytes
|
||||
Step Temp E_pair E_mol TotEng Press
|
||||
0 10 -56.207652 0 -55.092137 33.341103
|
||||
5000 8.4535562 -55.150518 0 -54.207511 318.20862
|
||||
Loop time of 2.26831 on 1 procs for 5000 steps with 864 atoms
|
||||
|
||||
Performance: 19044.977 ns/day, 0.001 hours/ns, 2204.280 timesteps/s, 1.904 Matom-step/s
|
||||
99.9% CPU use with 1 MPI tasks x 1 OpenMP threads
|
||||
|
||||
MPI task timing breakdown:
|
||||
Section | min time | avg time | max time |%varavg| %total
|
||||
---------------------------------------------------------------
|
||||
Pair | 1.2802 | 1.2802 | 1.2802 | 0.0 | 56.44
|
||||
Bond | 0.00051213 | 0.00051213 | 0.00051213 | 0.0 | 0.02
|
||||
Neigh | 0.27007 | 0.27007 | 0.27007 | 0.0 | 11.91
|
||||
Comm | 0.057527 | 0.057527 | 0.057527 | 0.0 | 2.54
|
||||
Output | 6.3876e-05 | 6.3876e-05 | 6.3876e-05 | 0.0 | 0.00
|
||||
Modify | 0.63364 | 0.63364 | 0.63364 | 0.0 | 27.93
|
||||
Other | | 0.02635 | | | 1.16
|
||||
|
||||
Nlocal: 864 ave 864 max 864 min
|
||||
Histogram: 1 0 0 0 0 0 0 0 0 0
|
||||
Nghost: 1593 ave 1593 max 1593 min
|
||||
Histogram: 1 0 0 0 0 0 0 0 0 0
|
||||
Neighs: 18143 ave 18143 max 18143 min
|
||||
Histogram: 1 0 0 0 0 0 0 0 0 0
|
||||
|
||||
Total # of neighbors = 18143
|
||||
Ave neighs/atom = 20.998843
|
||||
Ave special neighs/atom = 0
|
||||
Neighbor list builds = 258
|
||||
Dangerous builds = 0
|
||||
|
||||
fix energies all ave/time 1 20000 20000 c_myKE c_myPE #file ave.out
|
||||
|
||||
thermo 2000
|
||||
run 35000
|
||||
Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule
|
||||
Per MPI rank memory allocation (min/avg/max) = 6.481 | 6.481 | 6.481 Mbytes
|
||||
Step Temp E_pair E_mol TotEng Press
|
||||
5000 8.4535562 -55.150518 0 -54.207511 318.20862
|
||||
6000 8.4899401 -55.108242 0 -54.161176 331.10703
|
||||
8000 8.3618893 -55.092171 0 -54.15939 334.11831
|
||||
10000 8.8684311 -55.100316 0 -54.111029 334.09931
|
||||
12000 8.4339192 -55.07343 0 -54.132614 340.00487
|
||||
14000 8.072393 -55.115121 0 -54.214633 327.98965
|
||||
16000 8.3420289 -55.077813 0 -54.147247 337.74926
|
||||
18000 8.3803911 -55.12201 0 -54.187164 326.10485
|
||||
20000 8.4676985 -55.176339 0 -54.231754 311.57092
|
||||
22000 8.8560138 -55.110505 0 -54.122603 330.66179
|
||||
24000 8.3187826 -55.120592 0 -54.192619 327.01148
|
||||
26000 8.0327666 -55.116664 0 -54.220596 326.25179
|
||||
28000 8.3672169 -55.130413 0 -54.197037 324.2368
|
||||
30000 8.1669275 -55.057678 0 -54.146645 344.9168
|
||||
32000 8.3819314 -55.08989 0 -54.154873 335.45317
|
||||
34000 8.109088 -55.17222 0 -54.267639 310.83717
|
||||
36000 8.3048574 -55.079475 0 -54.153056 338.04291
|
||||
38000 8.8708544 -55.108991 0 -54.119434 330.70097
|
||||
40000 8.4012779 -55.080817 0 -54.143642 338.54326
|
||||
Loop time of 18.9699 on 1 procs for 35000 steps with 864 atoms
|
||||
|
||||
Performance: 15941.040 ns/day, 0.002 hours/ns, 1845.028 timesteps/s, 1.594 Matom-step/s
|
||||
99.9% CPU use with 1 MPI tasks x 1 OpenMP threads
|
||||
|
||||
MPI task timing breakdown:
|
||||
Section | min time | avg time | max time |%varavg| %total
|
||||
---------------------------------------------------------------
|
||||
Pair | 11.593 | 11.593 | 11.593 | 0.0 | 61.11
|
||||
Bond | 0.0041801 | 0.0041801 | 0.0041801 | 0.0 | 0.02
|
||||
Neigh | 2.2671 | 2.2671 | 2.2671 | 0.0 | 11.95
|
||||
Comm | 0.42339 | 0.42339 | 0.42339 | 0.0 | 2.23
|
||||
Output | 0.00062204 | 0.00062204 | 0.00062204 | 0.0 | 0.00
|
||||
Modify | 4.4976 | 4.4976 | 4.4976 | 0.0 | 23.71
|
||||
Other | | 0.1839 | | | 0.97
|
||||
|
||||
Nlocal: 864 ave 864 max 864 min
|
||||
Histogram: 1 0 0 0 0 0 0 0 0 0
|
||||
Nghost: 1592 ave 1592 max 1592 min
|
||||
Histogram: 1 0 0 0 0 0 0 0 0 0
|
||||
Neighs: 18144 ave 18144 max 18144 min
|
||||
Histogram: 1 0 0 0 0 0 0 0 0 0
|
||||
|
||||
Total # of neighbors = 18144
|
||||
Ave neighs/atom = 21
|
||||
Ave special neighs/atom = 0
|
||||
Neighbor list builds = 2122
|
||||
Dangerous builds = 0
|
||||
Total wall time: 0:00:21
|
||||
193
examples/gjf/log.2Apr25.gjf.vfull.g++.4
Normal file
193
examples/gjf/log.2Apr25.gjf.vfull.g++.4
Normal file
@ -0,0 +1,193 @@
|
||||
LAMMPS (2 Apr 2025 - Development - d4867ab55e-modified)
|
||||
OMP_NUM_THREADS environment is not set. Defaulting to 1 thread. (src/comm.cpp:99)
|
||||
using 1 OpenMP thread(s) per MPI task
|
||||
# GJ thermostat
|
||||
|
||||
units metal
|
||||
atom_style full
|
||||
|
||||
boundary p p p
|
||||
read_data argon.lmp
|
||||
Reading data file ...
|
||||
orthogonal box = (0 0 0) to (32.146 32.146 32.146)
|
||||
1 by 2 by 2 MPI processor grid
|
||||
reading atoms ...
|
||||
864 atoms
|
||||
Finding 1-2 1-3 1-4 neighbors ...
|
||||
special bond factors lj: 0 0 0
|
||||
special bond factors coul: 0 0 0
|
||||
0 = max # of 1-2 neighbors
|
||||
0 = max # of 1-3 neighbors
|
||||
0 = max # of 1-4 neighbors
|
||||
1 = max # of special neighbors
|
||||
special bonds CPU = 0.002 seconds
|
||||
read_data CPU = 0.015 seconds
|
||||
include ff-argon.lmp
|
||||
#############################
|
||||
#Atoms types - mass - charge#
|
||||
#############################
|
||||
#@ 1 atom types #!THIS LINE IS NECESSARY DON'T SPEND HOURS FINDING THAT OUT!#
|
||||
|
||||
variable Ar equal 1
|
||||
|
||||
#############
|
||||
#Atom Masses#
|
||||
#############
|
||||
|
||||
mass ${Ar} 39.903
|
||||
mass 1 39.903
|
||||
|
||||
###########################
|
||||
#Pair Potentials - Tersoff#
|
||||
###########################
|
||||
|
||||
pair_style lj/cubic
|
||||
pair_coeff * * 0.0102701 3.42
|
||||
|
||||
|
||||
velocity all create 10 2357 mom yes dist gaussian
|
||||
neighbor 1 bin
|
||||
|
||||
timestep 0.1
|
||||
|
||||
compute myKE all ke
|
||||
compute myPE all pe
|
||||
|
||||
fix lang all gjf 10 10 1 26488 vel vfull method 1
|
||||
|
||||
run 5000
|
||||
|
||||
CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE
|
||||
|
||||
Your simulation uses code contributions which should be cited:
|
||||
|
||||
- GJ methods: doi:10.1080/00268976.2019.1662506
|
||||
|
||||
@Article{gronbech-jensen_complete_2020,
|
||||
title = {Complete set of stochastic Verlet-type thermostats for correct Langevin simulations},
|
||||
volume = {118},
|
||||
number = {8},
|
||||
url = {https://www.tandfonline.com/doi/full/10.1080/00268976.2019.1662506},
|
||||
doi = {10.1080/00268976.2019.1662506},
|
||||
journal = {Molecular Physics},
|
||||
author = {Grønbech-Jensen, Niels},
|
||||
year = {2020}
|
||||
}
|
||||
|
||||
- GJ-I vfull method: doi:10.1080/00268976.2012.760055
|
||||
|
||||
@Article{gronbech-jensen_simple_2013,
|
||||
title = {A simple and effective Verlet-type algorithm for simulating Langevin dynamics},
|
||||
volume = {111},
|
||||
url = {http://www.tandfonline.com/doi/abs/10.1080/00268976.2012.760055},
|
||||
doi = {10.1080/00268976.2012.760055},
|
||||
pages = {983-991},
|
||||
number = {8},
|
||||
journal = {Molecular Physics},
|
||||
author = {Grønbech-Jensen, Niels and Farago, Oded},
|
||||
year = {2013}
|
||||
}
|
||||
|
||||
CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE
|
||||
|
||||
Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule
|
||||
Neighbor list info ...
|
||||
update: every = 1 steps, delay = 0 steps, check = yes
|
||||
max neighbors/atom: 2000, page size: 100000
|
||||
master list distance cutoff = 6.9407173
|
||||
ghost atom cutoff = 6.9407173
|
||||
binsize = 3.4703587, bins = 10 10 10
|
||||
1 neighbor lists, perpetual/occasional/extra = 1 0 0
|
||||
(1) pair lj/cubic, perpetual
|
||||
attributes: half, newton on
|
||||
pair build: half/bin/newton
|
||||
stencil: half/bin/3d
|
||||
bin: standard
|
||||
Per MPI rank memory allocation (min/avg/max) = 6.427 | 6.427 | 6.427 Mbytes
|
||||
Step Temp E_pair E_mol TotEng Press
|
||||
0 10 -56.207652 0 -55.092137 33.341103
|
||||
5000 7.946377 -55.076514 0 -54.190084 337.31999
|
||||
Loop time of 2.0998 on 4 procs for 5000 steps with 864 atoms
|
||||
|
||||
Performance: 20573.405 ns/day, 0.001 hours/ns, 2381.181 timesteps/s, 2.057 Matom-step/s
|
||||
65.2% CPU use with 4 MPI tasks x 1 OpenMP threads
|
||||
|
||||
MPI task timing breakdown:
|
||||
Section | min time | avg time | max time |%varavg| %total
|
||||
---------------------------------------------------------------
|
||||
Pair | 0.53641 | 0.54389 | 0.54721 | 0.6 | 25.90
|
||||
Bond | 0.00056487 | 0.0006195 | 0.00068462 | 0.0 | 0.03
|
||||
Neigh | 0.10567 | 0.1086 | 0.11128 | 0.7 | 5.17
|
||||
Comm | 0.96913 | 0.97758 | 0.98191 | 0.5 | 46.56
|
||||
Output | 0.00025213 | 0.00025642 | 0.00026405 | 0.0 | 0.01
|
||||
Modify | 0.25061 | 0.25105 | 0.25172 | 0.1 | 11.96
|
||||
Other | | 0.2178 | | | 10.37
|
||||
|
||||
Nlocal: 216 ave 216 max 216 min
|
||||
Histogram: 4 0 0 0 0 0 0 0 0 0
|
||||
Nghost: 884.75 ave 885 max 884 min
|
||||
Histogram: 1 0 0 0 0 0 0 0 0 3
|
||||
Neighs: 4536 ave 4737 max 4335 min
|
||||
Histogram: 2 0 0 0 0 0 0 0 0 2
|
||||
|
||||
Total # of neighbors = 18144
|
||||
Ave neighs/atom = 21
|
||||
Ave special neighs/atom = 0
|
||||
Neighbor list builds = 273
|
||||
Dangerous builds = 0
|
||||
|
||||
fix energies all ave/time 1 20000 20000 c_myKE c_myPE #file ave.out
|
||||
|
||||
thermo 2000
|
||||
run 35000
|
||||
Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule
|
||||
Per MPI rank memory allocation (min/avg/max) = 6.428 | 6.428 | 6.428 Mbytes
|
||||
Step Temp E_pair E_mol TotEng Press
|
||||
5000 7.946377 -55.076514 0 -54.190084 337.31999
|
||||
6000 8.2565866 -55.129244 0 -54.208209 324.57967
|
||||
8000 7.9942397 -55.101417 0 -54.209648 331.24127
|
||||
10000 8.5413968 -55.083292 0 -54.130486 337.82599
|
||||
12000 8.3682078 -55.090905 0 -54.157419 335.08066
|
||||
14000 8.5082065 -55.085051 0 -54.135948 336.2765
|
||||
16000 8.1944037 -55.090733 0 -54.176635 334.03786
|
||||
18000 8.2607106 -55.030131 0 -54.108637 352.49892
|
||||
20000 8.1154691 -55.104072 0 -54.198779 330.14203
|
||||
22000 8.5592601 -55.152019 0 -54.197221 318.03507
|
||||
24000 8.3182914 -55.115242 0 -54.187324 328.46084
|
||||
26000 8.3691375 -55.125275 0 -54.191685 325.43673
|
||||
28000 8.531632 -55.107097 0 -54.155381 331.42771
|
||||
30000 8.1102222 -55.099011 0 -54.194304 332.04678
|
||||
32000 8.5558571 -55.077016 0 -54.122598 339.87746
|
||||
34000 8.4213946 -55.097068 0 -54.157649 333.34935
|
||||
36000 8.0936615 -55.152202 0 -54.249342 316.20169
|
||||
38000 7.999652 -55.048407 0 -54.156034 345.07945
|
||||
40000 8.6699753 -55.087634 0 -54.120485 337.23709
|
||||
Loop time of 17.6726 on 4 procs for 35000 steps with 864 atoms
|
||||
|
||||
Performance: 17111.263 ns/day, 0.001 hours/ns, 1980.470 timesteps/s, 1.711 Matom-step/s
|
||||
65.4% CPU use with 4 MPI tasks x 1 OpenMP threads
|
||||
|
||||
MPI task timing breakdown:
|
||||
Section | min time | avg time | max time |%varavg| %total
|
||||
---------------------------------------------------------------
|
||||
Pair | 5.0739 | 5.1178 | 5.1689 | 1.5 | 28.96
|
||||
Bond | 0.0043764 | 0.004688 | 0.0051706 | 0.4 | 0.03
|
||||
Neigh | 0.83797 | 0.85506 | 0.87554 | 1.8 | 4.84
|
||||
Comm | 6.816 | 6.8932 | 6.9215 | 1.7 | 39.00
|
||||
Output | 0.0043624 | 0.0045336 | 0.004998 | 0.4 | 0.03
|
||||
Modify | 3.3008 | 3.3033 | 3.3066 | 0.1 | 18.69
|
||||
Other | | 1.494 | | | 8.45
|
||||
|
||||
Nlocal: 216 ave 222 max 210 min
|
||||
Histogram: 2 0 0 0 0 0 0 0 0 2
|
||||
Nghost: 905.5 ave 911 max 899 min
|
||||
Histogram: 1 1 0 0 0 0 0 0 0 2
|
||||
Neighs: 4535.75 ave 4837 max 4218 min
|
||||
Histogram: 1 0 0 1 0 0 1 0 0 1
|
||||
|
||||
Total # of neighbors = 18143
|
||||
Ave neighs/atom = 20.998843
|
||||
Ave special neighs/atom = 0
|
||||
Neighbor list builds = 2140
|
||||
Dangerous builds = 0
|
||||
Total wall time: 0:00:19
|
||||
192
examples/gjf/log.2Apr25.gjf.vhalf.g++.1
Normal file
192
examples/gjf/log.2Apr25.gjf.vhalf.g++.1
Normal file
@ -0,0 +1,192 @@
|
||||
LAMMPS (2 Apr 2025 - Development - d4867ab55e-modified)
|
||||
OMP_NUM_THREADS environment is not set. Defaulting to 1 thread. (src/comm.cpp:99)
|
||||
using 1 OpenMP thread(s) per MPI task
|
||||
# GJ thermostat
|
||||
|
||||
units metal
|
||||
atom_style full
|
||||
|
||||
boundary p p p
|
||||
read_data argon.lmp
|
||||
Reading data file ...
|
||||
orthogonal box = (0 0 0) to (32.146 32.146 32.146)
|
||||
1 by 1 by 1 MPI processor grid
|
||||
reading atoms ...
|
||||
864 atoms
|
||||
Finding 1-2 1-3 1-4 neighbors ...
|
||||
special bond factors lj: 0 0 0
|
||||
special bond factors coul: 0 0 0
|
||||
0 = max # of 1-2 neighbors
|
||||
0 = max # of 1-3 neighbors
|
||||
0 = max # of 1-4 neighbors
|
||||
1 = max # of special neighbors
|
||||
special bonds CPU = 0.000 seconds
|
||||
read_data CPU = 0.010 seconds
|
||||
include ff-argon.lmp
|
||||
#############################
|
||||
#Atoms types - mass - charge#
|
||||
#############################
|
||||
#@ 1 atom types #!THIS LINE IS NECESSARY DON'T SPEND HOURS FINDING THAT OUT!#
|
||||
|
||||
variable Ar equal 1
|
||||
|
||||
#############
|
||||
#Atom Masses#
|
||||
#############
|
||||
|
||||
mass ${Ar} 39.903
|
||||
mass 1 39.903
|
||||
|
||||
###########################
|
||||
#Pair Potentials - Tersoff#
|
||||
###########################
|
||||
|
||||
pair_style lj/cubic
|
||||
pair_coeff * * 0.0102701 3.42
|
||||
|
||||
|
||||
velocity all create 10 2357 mom yes dist gaussian
|
||||
neighbor 1 bin
|
||||
|
||||
timestep 0.1
|
||||
|
||||
compute myKE all ke
|
||||
compute myPE all pe
|
||||
|
||||
fix lang all gjf 10 10 1 26488
|
||||
|
||||
run 5000
|
||||
|
||||
CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE
|
||||
|
||||
Your simulation uses code contributions which should be cited:
|
||||
|
||||
- GJ methods: doi:10.1080/00268976.2019.1662506
|
||||
|
||||
@Article{gronbech-jensen_complete_2020,
|
||||
title = {Complete set of stochastic Verlet-type thermostats for correct Langevin simulations},
|
||||
volume = {118},
|
||||
number = {8},
|
||||
url = {https://www.tandfonline.com/doi/full/10.1080/00268976.2019.1662506},
|
||||
doi = {10.1080/00268976.2019.1662506},
|
||||
journal = {Molecular Physics},
|
||||
author = {Grønbech-Jensen, Niels},
|
||||
year = {2020}
|
||||
}
|
||||
|
||||
- GJ-I vhalf method: doi:10.1080/00268976.2019.1570369
|
||||
|
||||
@Article{jensen_accurate_2019,
|
||||
title = {Accurate configurational and kinetic statistics in discrete-time Langevin systems},
|
||||
volume = {117},
|
||||
url = {https://www.tandfonline.com/doi/full/10.1080/00268976.2019.1570369},
|
||||
doi = {10.1080/00268976.2019.1570369},
|
||||
number = {18},
|
||||
journal = {Molecular Physics},
|
||||
author = {Jensen, Lucas Frese Grønbech and Grønbech-Jensen, Niels},
|
||||
year = {2019}
|
||||
}
|
||||
|
||||
CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE
|
||||
|
||||
Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule
|
||||
Neighbor list info ...
|
||||
update: every = 1 steps, delay = 0 steps, check = yes
|
||||
max neighbors/atom: 2000, page size: 100000
|
||||
master list distance cutoff = 6.9407173
|
||||
ghost atom cutoff = 6.9407173
|
||||
binsize = 3.4703587, bins = 10 10 10
|
||||
1 neighbor lists, perpetual/occasional/extra = 1 0 0
|
||||
(1) pair lj/cubic, perpetual
|
||||
attributes: half, newton on
|
||||
pair build: half/bin/newton
|
||||
stencil: half/bin/3d
|
||||
bin: standard
|
||||
Per MPI rank memory allocation (min/avg/max) = 6.481 | 6.481 | 6.481 Mbytes
|
||||
Step Temp E_pair E_mol TotEng Press
|
||||
0 10 -56.207652 0 -55.092137 33.341103
|
||||
5000 9.7731898 -55.150518 0 -54.060304 322.94195
|
||||
Loop time of 2.28421 on 1 procs for 5000 steps with 864 atoms
|
||||
|
||||
Performance: 18912.438 ns/day, 0.001 hours/ns, 2188.940 timesteps/s, 1.891 Matom-step/s
|
||||
99.9% CPU use with 1 MPI tasks x 1 OpenMP threads
|
||||
|
||||
MPI task timing breakdown:
|
||||
Section | min time | avg time | max time |%varavg| %total
|
||||
---------------------------------------------------------------
|
||||
Pair | 1.2715 | 1.2715 | 1.2715 | 0.0 | 55.66
|
||||
Bond | 0.00057126 | 0.00057126 | 0.00057126 | 0.0 | 0.03
|
||||
Neigh | 0.27008 | 0.27008 | 0.27008 | 0.0 | 11.82
|
||||
Comm | 0.057938 | 0.057938 | 0.057938 | 0.0 | 2.54
|
||||
Output | 6.1954e-05 | 6.1954e-05 | 6.1954e-05 | 0.0 | 0.00
|
||||
Modify | 0.658 | 0.658 | 0.658 | 0.0 | 28.81
|
||||
Other | | 0.0261 | | | 1.14
|
||||
|
||||
Nlocal: 864 ave 864 max 864 min
|
||||
Histogram: 1 0 0 0 0 0 0 0 0 0
|
||||
Nghost: 1593 ave 1593 max 1593 min
|
||||
Histogram: 1 0 0 0 0 0 0 0 0 0
|
||||
Neighs: 18143 ave 18143 max 18143 min
|
||||
Histogram: 1 0 0 0 0 0 0 0 0 0
|
||||
|
||||
Total # of neighbors = 18143
|
||||
Ave neighs/atom = 20.998843
|
||||
Ave special neighs/atom = 0
|
||||
Neighbor list builds = 258
|
||||
Dangerous builds = 0
|
||||
|
||||
fix energies all ave/time 1 20000 20000 c_myKE c_myPE #file ave.out
|
||||
|
||||
thermo 2000
|
||||
run 35000
|
||||
Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule
|
||||
Per MPI rank memory allocation (min/avg/max) = 6.481 | 6.481 | 6.481 Mbytes
|
||||
Step Temp E_pair E_mol TotEng Press
|
||||
5000 9.7731898 -55.150518 0 -54.060304 322.94195
|
||||
6000 10.024842 -55.108242 0 -53.989956 336.6125
|
||||
8000 10.118994 -55.092171 0 -53.963382 340.42078
|
||||
10000 10.541359 -55.100316 0 -53.924412 340.09986
|
||||
12000 10.023234 -55.07343 0 -53.955323 345.70551
|
||||
14000 9.5912018 -55.115121 0 -54.045208 333.43739
|
||||
16000 9.9450498 -55.077813 0 -53.968428 343.49906
|
||||
18000 10.113744 -55.12201 0 -53.993806 332.32214
|
||||
20000 9.9345204 -55.176339 0 -54.068128 316.83219
|
||||
22000 10.585719 -55.110505 0 -53.929652 336.86599
|
||||
24000 10.024757 -55.120592 0 -54.002315 333.13056
|
||||
26000 9.7787474 -55.116664 0 -54.02583 332.51437
|
||||
28000 9.6092087 -55.130413 0 -54.058491 328.69165
|
||||
30000 9.8245787 -55.057678 0 -53.961731 350.86255
|
||||
32000 10.066994 -55.08989 0 -53.966902 341.49724
|
||||
34000 9.5677059 -55.17222 0 -54.104928 316.06902
|
||||
36000 9.7252627 -55.079475 0 -53.994608 343.13769
|
||||
38000 10.438984 -55.108991 0 -53.944506 336.32562
|
||||
40000 10.238268 -55.080817 0 -53.938723 345.13228
|
||||
Loop time of 19.138 on 1 procs for 35000 steps with 864 atoms
|
||||
|
||||
Performance: 15801.041 ns/day, 0.002 hours/ns, 1828.824 timesteps/s, 1.580 Matom-step/s
|
||||
99.9% CPU use with 1 MPI tasks x 1 OpenMP threads
|
||||
|
||||
MPI task timing breakdown:
|
||||
Section | min time | avg time | max time |%varavg| %total
|
||||
---------------------------------------------------------------
|
||||
Pair | 11.568 | 11.568 | 11.568 | 0.0 | 60.44
|
||||
Bond | 0.0042372 | 0.0042372 | 0.0042372 | 0.0 | 0.02
|
||||
Neigh | 2.2577 | 2.2577 | 2.2577 | 0.0 | 11.80
|
||||
Comm | 0.42841 | 0.42841 | 0.42841 | 0.0 | 2.24
|
||||
Output | 0.00060128 | 0.00060128 | 0.00060128 | 0.0 | 0.00
|
||||
Modify | 4.694 | 4.694 | 4.694 | 0.0 | 24.53
|
||||
Other | | 0.1852 | | | 0.97
|
||||
|
||||
Nlocal: 864 ave 864 max 864 min
|
||||
Histogram: 1 0 0 0 0 0 0 0 0 0
|
||||
Nghost: 1592 ave 1592 max 1592 min
|
||||
Histogram: 1 0 0 0 0 0 0 0 0 0
|
||||
Neighs: 18144 ave 18144 max 18144 min
|
||||
Histogram: 1 0 0 0 0 0 0 0 0 0
|
||||
|
||||
Total # of neighbors = 18144
|
||||
Ave neighs/atom = 21
|
||||
Ave special neighs/atom = 0
|
||||
Neighbor list builds = 2122
|
||||
Dangerous builds = 0
|
||||
Total wall time: 0:00:21
|
||||
192
examples/gjf/log.2Apr25.gjf.vhalf.g++.4
Normal file
192
examples/gjf/log.2Apr25.gjf.vhalf.g++.4
Normal file
@ -0,0 +1,192 @@
|
||||
LAMMPS (2 Apr 2025 - Development - d4867ab55e-modified)
|
||||
OMP_NUM_THREADS environment is not set. Defaulting to 1 thread. (src/comm.cpp:99)
|
||||
using 1 OpenMP thread(s) per MPI task
|
||||
# GJ thermostat
|
||||
|
||||
units metal
|
||||
atom_style full
|
||||
|
||||
boundary p p p
|
||||
read_data argon.lmp
|
||||
Reading data file ...
|
||||
orthogonal box = (0 0 0) to (32.146 32.146 32.146)
|
||||
1 by 2 by 2 MPI processor grid
|
||||
reading atoms ...
|
||||
864 atoms
|
||||
Finding 1-2 1-3 1-4 neighbors ...
|
||||
special bond factors lj: 0 0 0
|
||||
special bond factors coul: 0 0 0
|
||||
0 = max # of 1-2 neighbors
|
||||
0 = max # of 1-3 neighbors
|
||||
0 = max # of 1-4 neighbors
|
||||
1 = max # of special neighbors
|
||||
special bonds CPU = 0.002 seconds
|
||||
read_data CPU = 0.015 seconds
|
||||
include ff-argon.lmp
|
||||
#############################
|
||||
#Atoms types - mass - charge#
|
||||
#############################
|
||||
#@ 1 atom types #!THIS LINE IS NECESSARY DON'T SPEND HOURS FINDING THAT OUT!#
|
||||
|
||||
variable Ar equal 1
|
||||
|
||||
#############
|
||||
#Atom Masses#
|
||||
#############
|
||||
|
||||
mass ${Ar} 39.903
|
||||
mass 1 39.903
|
||||
|
||||
###########################
|
||||
#Pair Potentials - Tersoff#
|
||||
###########################
|
||||
|
||||
pair_style lj/cubic
|
||||
pair_coeff * * 0.0102701 3.42
|
||||
|
||||
|
||||
velocity all create 10 2357 mom yes dist gaussian
|
||||
neighbor 1 bin
|
||||
|
||||
timestep 0.1
|
||||
|
||||
compute myKE all ke
|
||||
compute myPE all pe
|
||||
|
||||
fix lang all gjf 10 10 1 26488
|
||||
|
||||
run 5000
|
||||
|
||||
CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE
|
||||
|
||||
Your simulation uses code contributions which should be cited:
|
||||
|
||||
- GJ methods: doi:10.1080/00268976.2019.1662506
|
||||
|
||||
@Article{gronbech-jensen_complete_2020,
|
||||
title = {Complete set of stochastic Verlet-type thermostats for correct Langevin simulations},
|
||||
volume = {118},
|
||||
number = {8},
|
||||
url = {https://www.tandfonline.com/doi/full/10.1080/00268976.2019.1662506},
|
||||
doi = {10.1080/00268976.2019.1662506},
|
||||
journal = {Molecular Physics},
|
||||
author = {Grønbech-Jensen, Niels},
|
||||
year = {2020}
|
||||
}
|
||||
|
||||
- GJ-I vhalf method: doi:10.1080/00268976.2019.1570369
|
||||
|
||||
@Article{jensen_accurate_2019,
|
||||
title = {Accurate configurational and kinetic statistics in discrete-time Langevin systems},
|
||||
volume = {117},
|
||||
url = {https://www.tandfonline.com/doi/full/10.1080/00268976.2019.1570369},
|
||||
doi = {10.1080/00268976.2019.1570369},
|
||||
number = {18},
|
||||
journal = {Molecular Physics},
|
||||
author = {Jensen, Lucas Frese Grønbech and Grønbech-Jensen, Niels},
|
||||
year = {2019}
|
||||
}
|
||||
|
||||
CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE
|
||||
|
||||
Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule
|
||||
Neighbor list info ...
|
||||
update: every = 1 steps, delay = 0 steps, check = yes
|
||||
max neighbors/atom: 2000, page size: 100000
|
||||
master list distance cutoff = 6.9407173
|
||||
ghost atom cutoff = 6.9407173
|
||||
binsize = 3.4703587, bins = 10 10 10
|
||||
1 neighbor lists, perpetual/occasional/extra = 1 0 0
|
||||
(1) pair lj/cubic, perpetual
|
||||
attributes: half, newton on
|
||||
pair build: half/bin/newton
|
||||
stencil: half/bin/3d
|
||||
bin: standard
|
||||
Per MPI rank memory allocation (min/avg/max) = 6.427 | 6.427 | 6.427 Mbytes
|
||||
Step Temp E_pair E_mol TotEng Press
|
||||
0 10 -56.207652 0 -55.092137 33.341103
|
||||
5000 9.3726166 -55.076514 0 -54.030985 342.43571
|
||||
Loop time of 2.11818 on 4 procs for 5000 steps with 864 atoms
|
||||
|
||||
Performance: 20394.822 ns/day, 0.001 hours/ns, 2360.512 timesteps/s, 2.039 Matom-step/s
|
||||
63.1% CPU use with 4 MPI tasks x 1 OpenMP threads
|
||||
|
||||
MPI task timing breakdown:
|
||||
Section | min time | avg time | max time |%varavg| %total
|
||||
---------------------------------------------------------------
|
||||
Pair | 0.53987 | 0.54922 | 0.56044 | 1.2 | 25.93
|
||||
Bond | 0.00058281 | 0.00063674 | 0.00075153 | 0.0 | 0.03
|
||||
Neigh | 0.10821 | 0.10912 | 0.11017 | 0.2 | 5.15
|
||||
Comm | 0.96075 | 0.97484 | 0.98645 | 1.1 | 46.02
|
||||
Output | 0.00026318 | 0.00026575 | 0.00027192 | 0.0 | 0.01
|
||||
Modify | 0.26142 | 0.2634 | 0.26465 | 0.2 | 12.44
|
||||
Other | | 0.2207 | | | 10.42
|
||||
|
||||
Nlocal: 216 ave 216 max 216 min
|
||||
Histogram: 4 0 0 0 0 0 0 0 0 0
|
||||
Nghost: 884.75 ave 885 max 884 min
|
||||
Histogram: 1 0 0 0 0 0 0 0 0 3
|
||||
Neighs: 4536 ave 4737 max 4335 min
|
||||
Histogram: 2 0 0 0 0 0 0 0 0 2
|
||||
|
||||
Total # of neighbors = 18144
|
||||
Ave neighs/atom = 21
|
||||
Ave special neighs/atom = 0
|
||||
Neighbor list builds = 273
|
||||
Dangerous builds = 0
|
||||
|
||||
fix energies all ave/time 1 20000 20000 c_myKE c_myPE #file ave.out
|
||||
|
||||
thermo 2000
|
||||
run 35000
|
||||
Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule
|
||||
Per MPI rank memory allocation (min/avg/max) = 6.428 | 6.428 | 6.428 Mbytes
|
||||
Step Temp E_pair E_mol TotEng Press
|
||||
5000 9.3726166 -55.076514 0 -54.030985 342.43571
|
||||
6000 9.6911866 -55.129244 0 -54.048177 329.72537
|
||||
8000 9.7296551 -55.101417 0 -54.016059 337.46595
|
||||
10000 10.098808 -55.083292 0 -53.956755 343.4122
|
||||
12000 10.114344 -55.090905 0 -53.962635 341.3438
|
||||
14000 10.230012 -55.085051 0 -53.943878 342.45237
|
||||
16000 9.5989709 -55.090733 0 -54.019954 339.07584
|
||||
18000 10.016071 -55.030131 0 -53.912824 358.79514
|
||||
20000 9.7197057 -55.104072 0 -54.019824 335.89619
|
||||
22000 9.959647 -55.152019 0 -54.041005 323.05805
|
||||
24000 10.075138 -55.115242 0 -53.991345 334.76239
|
||||
26000 10.227192 -55.125275 0 -53.984416 332.10131
|
||||
28000 10.177109 -55.107097 0 -53.971825 337.32979
|
||||
30000 9.521036 -55.099011 0 -54.036925 337.10716
|
||||
32000 10.265633 -55.077016 0 -53.93187 346.01018
|
||||
34000 10.173978 -55.097068 0 -53.962146 339.63562
|
||||
36000 9.6032778 -55.152202 0 -54.080942 321.61646
|
||||
38000 9.8802995 -55.048407 0 -53.946245 351.82506
|
||||
40000 10.372288 -55.087634 0 -53.93059 343.34304
|
||||
Loop time of 17.867 on 4 procs for 35000 steps with 864 atoms
|
||||
|
||||
Performance: 16925.013 ns/day, 0.001 hours/ns, 1958.914 timesteps/s, 1.693 Matom-step/s
|
||||
65.3% CPU use with 4 MPI tasks x 1 OpenMP threads
|
||||
|
||||
MPI task timing breakdown:
|
||||
Section | min time | avg time | max time |%varavg| %total
|
||||
---------------------------------------------------------------
|
||||
Pair | 5.0932 | 5.1683 | 5.2256 | 2.5 | 28.93
|
||||
Bond | 0.0044473 | 0.0048347 | 0.0058137 | 0.8 | 0.03
|
||||
Neigh | 0.85262 | 0.8601 | 0.87438 | 0.9 | 4.81
|
||||
Comm | 6.8164 | 6.8981 | 6.9859 | 2.6 | 38.61
|
||||
Output | 0.0046884 | 0.0047093 | 0.0047322 | 0.0 | 0.03
|
||||
Modify | 3.4107 | 3.4186 | 3.4248 | 0.3 | 19.13
|
||||
Other | | 1.512 | | | 8.47
|
||||
|
||||
Nlocal: 216 ave 222 max 210 min
|
||||
Histogram: 2 0 0 0 0 0 0 0 0 2
|
||||
Nghost: 905.5 ave 911 max 899 min
|
||||
Histogram: 1 1 0 0 0 0 0 0 0 2
|
||||
Neighs: 4535.75 ave 4837 max 4218 min
|
||||
Histogram: 1 0 0 1 0 0 1 0 0 1
|
||||
|
||||
Total # of neighbors = 18143
|
||||
Ave neighs/atom = 20.998843
|
||||
Ave special neighs/atom = 0
|
||||
Neighbor list builds = 2140
|
||||
Dangerous builds = 0
|
||||
Total wall time: 0:00:21
|
||||
@ -28,19 +28,20 @@ variable dieHeight equal 1e-2
|
||||
|
||||
pair_style granular
|
||||
|
||||
# mdr = E, nu, Y, gamma, psi_b, CoR
|
||||
# mdr = E, nu, Y, gamma, psi_b, damp
|
||||
variable YoungsModulus equal 5e6
|
||||
variable YieldStress equal 1.9e5
|
||||
variable PoissonsRatio equal 0.4
|
||||
variable SurfaceEnergy equal 2
|
||||
variable SurfaceEnergyWall equal 0.0
|
||||
variable CoR equal 0.5
|
||||
variable psi_b equal 0.5
|
||||
variable damp equal 0.2
|
||||
variable damp_type equal 1
|
||||
|
||||
# linear_history = k_t, x_gammat, mu_s
|
||||
variable kt equal 2/7*${YoungsModulus}*${atomRadius}
|
||||
variable kt_wall equal 2/7*${YoungsModulus}*${atomRadius}
|
||||
variable xgammat equal 0.0
|
||||
variable xgammat equal 1.0
|
||||
variable mu_s equal 0.7
|
||||
variable mu_s_wall equal 0.1
|
||||
|
||||
@ -49,14 +50,17 @@ variable mu_roll equal 0.6
|
||||
variable k_roll equal 2.25*${mu_roll}*${mu_roll}*${YoungsModulus}*${atomRadius}
|
||||
variable gamma_roll equal 0.0
|
||||
|
||||
pair_coeff * * mdr ${YoungsModulus} ${PoissonsRatio} ${YieldStress} ${SurfaceEnergy} ${psi_b} ${CoR} tangential linear_history ${kt} ${xgammat} ${mu_s} rolling sds ${k_roll} ${gamma_roll} ${mu_roll} damping none
|
||||
pair_coeff * * mdr ${YoungsModulus} ${PoissonsRatio} ${YieldStress} ${SurfaceEnergy} ${psi_b} ${damp} &
|
||||
damping mdr ${damp_type} &
|
||||
tangential linear_history ${kt} ${xgammat} ${mu_s} &
|
||||
rolling sds ${k_roll} ${gamma_roll} ${mu_roll}
|
||||
|
||||
######################################### ADD DIE AND PUNCH WALLS ############################################
|
||||
|
||||
variable disp_upper equal 0.0
|
||||
variable disp_lower equal 0.0
|
||||
|
||||
variable wall_contact_string string "granular mdr ${YoungsModulus} ${PoissonsRatio} ${YieldStress} ${SurfaceEnergyWall} ${psi_b} ${CoR} tangential linear_history ${kt_wall} ${xgammat} ${mu_s_wall} rolling sds ${k_roll} ${gamma_roll} ${mu_roll} damping none"
|
||||
variable wall_contact_string string "granular mdr ${YoungsModulus} ${PoissonsRatio} ${YieldStress} ${SurfaceEnergyWall} ${psi_b} ${damp} damping mdr ${damp_type} tangential linear_history ${kt_wall} ${xgammat} ${mu_s_wall} rolling sds ${k_roll} ${gamma_roll} ${mu_roll}"
|
||||
|
||||
variable dieHeight2 equal 2*${dieHeight}
|
||||
|
||||
@ -73,7 +77,7 @@ variable avgUpperPunchForce equal c_avgUpperPunchForce
|
||||
compute avgLowerPunchForce all reduce sum f_lowerPunch[4]
|
||||
variable avgLowerPunchForce equal c_avgLowerPunchForce
|
||||
|
||||
fix printFD all print 1 "${disp_upper} ${avgUpperPunchForce} ${avgLowerPunchForce}" file punch_force_disp_tableting200.csv screen no
|
||||
#fix printFD all print 1 "${disp_upper} ${avgUpperPunchForce} ${avgLowerPunchForce}" file punch_force_disp_tableting200.csv screen no
|
||||
|
||||
##################################### INTEGRATION AND GRAVITY #################################################
|
||||
|
||||
@ -109,13 +113,13 @@ variable syy_ave equal c_sigmayy_ave
|
||||
variable szz_ave equal c_sigmazz_ave
|
||||
variable Vparticles equal c_Velas_sum
|
||||
|
||||
fix log all print 1 "${sxx_ave} ${syy_ave} ${szz_ave} ${Vparticles}" file average_normal_stresses_tableting200.csv screen no
|
||||
dump dumpParticles all custom ${output_rate} tableting200.dump id type mass diameter x y z vx vy vz fx fy fz c_ke c_sigmaxx c_sigmayy c_sigmazz
|
||||
#fix log all print 1 "${sxx_ave} ${syy_ave} ${szz_ave} ${Vparticles}" file average_normal_stresses_tableting200.csv screen no
|
||||
#dump dumpParticles all custom ${output_rate} tableting200.dump id type mass diameter x y z vx vy vz fx fy fz c_ke c_sigmaxx c_sigmayy c_sigmazz
|
||||
#dump dumpParticlesVTK all vtk ${output_rate} post/particles_*.vtk id x y z fx fy fz vx vy vz c_ke radius c_sigmaxx c_sigmayy c_sigmazz
|
||||
|
||||
############################################## RUN SIMULATION #################################################
|
||||
|
||||
variable upper_punch_stroke equal 0.6733*${dieHeight}
|
||||
variable upper_punch_stroke equal 0.7*${dieHeight}
|
||||
variable vel_upper equal 0.25
|
||||
|
||||
variable settling_steps equal round(0.02/dt)
|
||||
@ -146,4 +150,4 @@ run ${ejection_steps}
|
||||
variable disp_lower equal ${dieHeight}
|
||||
variable disp_upper equal ${dieHeight}*0.9
|
||||
variable max_disp equal ${dieRadius}*0.75
|
||||
run ${free_float_steps}
|
||||
run ${free_float_steps}
|
||||
|
||||
@ -1,7 +1,7 @@
|
||||
############################### SIMULATION SETTINGS ###################################################
|
||||
|
||||
atom_style sphere 1
|
||||
atom_modify map array
|
||||
atom_modify map array
|
||||
comm_modify vel yes
|
||||
units si
|
||||
newton off
|
||||
@ -24,20 +24,23 @@ variable atomRadius equal 0.5
|
||||
|
||||
pair_style granular
|
||||
|
||||
# mdr = E, nu, Y, gamma, psi_b, CoR
|
||||
# mdr = E, nu, Y, gamma, psi_b, damp
|
||||
variable YoungsModulus equal 1e9
|
||||
variable PoissonsRatio equal 0.3
|
||||
variable YieldStress equal 50e6
|
||||
variable SurfaceEnergy equal 0.0
|
||||
variable psi_b equal 0.5
|
||||
variable CoR equal 0.5
|
||||
variable damp equal 0.2
|
||||
variable damp_type equal 1
|
||||
|
||||
# linear_history = k_t, x_gamma,t, mu_s
|
||||
variable kt equal 2/7*${YoungsModulus}*${atomRadius}
|
||||
variable xgammat equal 0.0
|
||||
variable mu_s equal 0.5
|
||||
|
||||
pair_coeff * * mdr ${YoungsModulus} ${PoissonsRatio} ${YieldStress} ${SurfaceEnergy} ${psi_b} ${CoR} tangential linear_history ${kt} ${xgammat} ${mu_s} damping none
|
||||
pair_coeff * * mdr ${YoungsModulus} ${PoissonsRatio} ${YieldStress} ${SurfaceEnergy} ${psi_b} ${damp} &
|
||||
damping mdr ${damp_type} &
|
||||
tangential linear_history ${kt} ${xgammat} ${mu_s}
|
||||
|
||||
######################################### ADD IN PLANES ################################################
|
||||
|
||||
@ -54,7 +57,7 @@ region plane_xz_neg plane 0 -${halfBoxWidth} 0 0 1 0 side in move NULL v_plane_d
|
||||
region plane_xy_pos plane 0 0 ${halfBoxWidth} 0 0 -1 side in move NULL NULL v_plane_disp_neg units box
|
||||
region plane_xy_neg plane 0 0 -${halfBoxWidth} 0 0 1 side in move NULL NULL v_plane_disp units box
|
||||
|
||||
variable wall_contact_string string "granular mdr ${YoungsModulus} ${PoissonsRatio} ${YieldStress} ${SurfaceEnergy} ${psi_b} ${CoR} tangential linear_history ${kt} ${xgammat} ${mu_s} damping none"
|
||||
variable wall_contact_string string "granular mdr ${YoungsModulus} ${PoissonsRatio} ${YieldStress} ${SurfaceEnergy} ${psi_b} ${damp} damping mdr ${damp_type} tangential linear_history ${kt} ${xgammat} ${mu_s} "
|
||||
|
||||
fix plane_yz_pos all wall/gran/region ${wall_contact_string} region plane_yz_pos contacts
|
||||
fix plane_yz_neg all wall/gran/region ${wall_contact_string} region plane_yz_neg contacts
|
||||
@ -72,12 +75,12 @@ variable plane_xz_neg_force equal c_plane_xz_neg_force
|
||||
compute plane_yz_neg_force all reduce sum f_plane_yz_neg[2]
|
||||
variable plane_yz_neg_force equal c_plane_yz_neg_force
|
||||
|
||||
fix print1 all print 1 "${plane_disp} ${plane_xy_neg_force} ${plane_xz_neg_force} ${plane_yz_neg_force}" file force_disp_triaxial12.csv screen no
|
||||
#fix print1 all print 1 "${plane_disp} ${plane_xy_neg_force} ${plane_xz_neg_force} ${plane_yz_neg_force}" file force_disp_triaxial12.csv screen no
|
||||
|
||||
######################################## SCREEN OUTPUT ####################################################
|
||||
######################################## SCREEN OUTPUT ####################################################
|
||||
|
||||
compute 1 all erotate/sphere
|
||||
thermo_style custom dt step atoms ke c_1 vol
|
||||
thermo_style custom dt step atoms ke c_1 vol
|
||||
thermo 100
|
||||
thermo_modify lost ignore norm no
|
||||
|
||||
@ -89,8 +92,8 @@ variable compression_steps equal round(${disp_max}/${ddisp})
|
||||
variable output_rate equal round(${compression_steps}/100)
|
||||
|
||||
##################################### SET UP DUMP OUTPUTS ####################################################
|
||||
|
||||
dump dumpParticles all custom ${output_rate} triaxial_compaction_12.dump id type mass x y z vx vy vz fx fy fz radius
|
||||
|
||||
#dump dumpParticles all custom ${output_rate} triaxial_compaction_12.dump id type mass x y z vx vy vz fx fy fz radius
|
||||
#dump dmp all vtk ${output_rate} post/triaxial12particles_*.vtk id type mass x y z vx vy vz fx fy fz radius
|
||||
|
||||
#################################### COMPRESS THE PARTICLES ##################################################
|
||||
@ -101,7 +104,7 @@ run 0
|
||||
compute Ac_1_12 particles_1_12 pair/local p13 cutoff radius
|
||||
compute Ac_1_12_sum particles_1_12 reduce sum c_Ac_1_12 inputs local
|
||||
variable Ac_1_12 equal c_Ac_1_12_sum
|
||||
fix logArea all print 100 "${plane_disp} ${Ac_1_12}" file pair_1_12_contact_area_triaxial12.csv screen no
|
||||
#fix logArea all print 100 "${plane_disp} ${Ac_1_12}" file pair_1_12_contact_area_triaxial12.csv screen no
|
||||
|
||||
variable plane_disp equal ${ddisp}*elapsed
|
||||
variable plane_disp_neg equal -${ddisp}*elapsed
|
||||
|
||||
795
examples/granular/log.4Feb25.tableting.200.g++.1
Normal file
795
examples/granular/log.4Feb25.tableting.200.g++.1
Normal file
@ -0,0 +1,795 @@
|
||||
LAMMPS (4 Feb 2025 - Development - patch_5May2020-22356-g0c29a0a0c9-modified)
|
||||
##################################### SIMULATION SETTINGS ###################################################
|
||||
|
||||
atom_style sphere 1
|
||||
atom_modify map array
|
||||
comm_modify vel yes
|
||||
units si
|
||||
newton off
|
||||
neighbor 1.0e-3 bin
|
||||
neigh_modify every 10 delay 60 check no
|
||||
timestep 4e-6
|
||||
#processors 2 2 1
|
||||
|
||||
############################## SIMULATION BOUNDING BOX AND INSERT PARTICLES #################################
|
||||
|
||||
boundary f f f
|
||||
read_data spheres200.data
|
||||
Reading data file ...
|
||||
orthogonal box = (-0.005 -0.005 -0.001) to (0.005 0.005 0.02)
|
||||
1 by 1 by 1 MPI processor grid
|
||||
reading atoms ...
|
||||
200 atoms
|
||||
read_data CPU = 0.024 seconds
|
||||
|
||||
#################################### ADD DIE AND ATOM PARAMETERIZATION ######################################
|
||||
|
||||
variable atomRadius equal 0.44e-3*1.25
|
||||
variable atomDiameter equal 2*${atomRadius}
|
||||
variable atomDiameter equal 2*0.00055
|
||||
variable atomDensity equal 1560
|
||||
variable atomMassAvg equal ${atomDensity}*4.0/3.0*PI*${atomRadius}^3.0
|
||||
variable atomMassAvg equal 1560*4.0/3.0*PI*${atomRadius}^3.0
|
||||
variable atomMassAvg equal 1560*4.0/3.0*PI*0.00055^3.0
|
||||
variable dieRadius equal 4e-3
|
||||
variable dieHeight equal 1e-2
|
||||
|
||||
############################## PARTICLE MATERIAL PROPERTIES AND FORCE MODEL ##################################
|
||||
|
||||
pair_style granular
|
||||
|
||||
# mdr = E, nu, Y, gamma, psi_b, damp
|
||||
variable YoungsModulus equal 5e6
|
||||
variable YieldStress equal 1.9e5
|
||||
variable PoissonsRatio equal 0.4
|
||||
variable SurfaceEnergy equal 2
|
||||
variable SurfaceEnergyWall equal 0.0
|
||||
variable psi_b equal 0.5
|
||||
variable damp equal 0.2
|
||||
variable damp_type equal 1
|
||||
|
||||
# linear_history = k_t, x_gammat, mu_s
|
||||
variable kt equal 2/7*${YoungsModulus}*${atomRadius}
|
||||
variable kt equal 2/7*5000000*${atomRadius}
|
||||
variable kt equal 2/7*5000000*0.00055
|
||||
variable kt_wall equal 2/7*${YoungsModulus}*${atomRadius}
|
||||
variable kt_wall equal 2/7*5000000*${atomRadius}
|
||||
variable kt_wall equal 2/7*5000000*0.00055
|
||||
variable xgammat equal 1.0
|
||||
variable mu_s equal 0.7
|
||||
variable mu_s_wall equal 0.1
|
||||
|
||||
# sds = mu_roll, k_roll, gamma_roll
|
||||
variable mu_roll equal 0.6
|
||||
variable k_roll equal 2.25*${mu_roll}*${mu_roll}*${YoungsModulus}*${atomRadius}
|
||||
variable k_roll equal 2.25*0.6*${mu_roll}*${YoungsModulus}*${atomRadius}
|
||||
variable k_roll equal 2.25*0.6*0.6*${YoungsModulus}*${atomRadius}
|
||||
variable k_roll equal 2.25*0.6*0.6*5000000*${atomRadius}
|
||||
variable k_roll equal 2.25*0.6*0.6*5000000*0.00055
|
||||
variable gamma_roll equal 0.0
|
||||
|
||||
pair_coeff * * mdr ${YoungsModulus} ${PoissonsRatio} ${YieldStress} ${SurfaceEnergy} ${psi_b} ${damp} damping mdr ${damp_type} tangential linear_history ${kt} ${xgammat} ${mu_s} rolling sds ${k_roll} ${gamma_roll} ${mu_roll}
|
||||
pair_coeff * * mdr 5000000 ${PoissonsRatio} ${YieldStress} ${SurfaceEnergy} ${psi_b} ${damp} damping mdr ${damp_type} tangential linear_history ${kt} ${xgammat} ${mu_s} rolling sds ${k_roll} ${gamma_roll} ${mu_roll}
|
||||
pair_coeff * * mdr 5000000 0.4 ${YieldStress} ${SurfaceEnergy} ${psi_b} ${damp} damping mdr ${damp_type} tangential linear_history ${kt} ${xgammat} ${mu_s} rolling sds ${k_roll} ${gamma_roll} ${mu_roll}
|
||||
pair_coeff * * mdr 5000000 0.4 190000 ${SurfaceEnergy} ${psi_b} ${damp} damping mdr ${damp_type} tangential linear_history ${kt} ${xgammat} ${mu_s} rolling sds ${k_roll} ${gamma_roll} ${mu_roll}
|
||||
pair_coeff * * mdr 5000000 0.4 190000 2 ${psi_b} ${damp} damping mdr ${damp_type} tangential linear_history ${kt} ${xgammat} ${mu_s} rolling sds ${k_roll} ${gamma_roll} ${mu_roll}
|
||||
pair_coeff * * mdr 5000000 0.4 190000 2 0.5 ${damp} damping mdr ${damp_type} tangential linear_history ${kt} ${xgammat} ${mu_s} rolling sds ${k_roll} ${gamma_roll} ${mu_roll}
|
||||
pair_coeff * * mdr 5000000 0.4 190000 2 0.5 0.2 damping mdr ${damp_type} tangential linear_history ${kt} ${xgammat} ${mu_s} rolling sds ${k_roll} ${gamma_roll} ${mu_roll}
|
||||
pair_coeff * * mdr 5000000 0.4 190000 2 0.5 0.2 damping mdr 1 tangential linear_history ${kt} ${xgammat} ${mu_s} rolling sds ${k_roll} ${gamma_roll} ${mu_roll}
|
||||
pair_coeff * * mdr 5000000 0.4 190000 2 0.5 0.2 damping mdr 1 tangential linear_history 785.714285714286 ${xgammat} ${mu_s} rolling sds ${k_roll} ${gamma_roll} ${mu_roll}
|
||||
pair_coeff * * mdr 5000000 0.4 190000 2 0.5 0.2 damping mdr 1 tangential linear_history 785.714285714286 1 ${mu_s} rolling sds ${k_roll} ${gamma_roll} ${mu_roll}
|
||||
pair_coeff * * mdr 5000000 0.4 190000 2 0.5 0.2 damping mdr 1 tangential linear_history 785.714285714286 1 0.7 rolling sds ${k_roll} ${gamma_roll} ${mu_roll}
|
||||
pair_coeff * * mdr 5000000 0.4 190000 2 0.5 0.2 damping mdr 1 tangential linear_history 785.714285714286 1 0.7 rolling sds 2227.5 ${gamma_roll} ${mu_roll}
|
||||
pair_coeff * * mdr 5000000 0.4 190000 2 0.5 0.2 damping mdr 1 tangential linear_history 785.714285714286 1 0.7 rolling sds 2227.5 0 ${mu_roll}
|
||||
pair_coeff * * mdr 5000000 0.4 190000 2 0.5 0.2 damping mdr 1 tangential linear_history 785.714285714286 1 0.7 rolling sds 2227.5 0 0.6
|
||||
|
||||
######################################### ADD DIE AND PUNCH WALLS ############################################
|
||||
|
||||
variable disp_upper equal 0.0
|
||||
variable disp_lower equal 0.0
|
||||
|
||||
variable wall_contact_string string "granular mdr ${YoungsModulus} ${PoissonsRatio} ${YieldStress} ${SurfaceEnergyWall} ${psi_b} ${damp} damping mdr ${damp_type} tangential linear_history ${kt_wall} ${xgammat} ${mu_s_wall} rolling sds ${k_roll} ${gamma_roll} ${mu_roll}"
|
||||
granular mdr 5000000 ${PoissonsRatio} ${YieldStress} ${SurfaceEnergyWall} ${psi_b} ${damp} damping mdr ${damp_type} tangential linear_history ${kt_wall} ${xgammat} ${mu_s_wall} rolling sds ${k_roll} ${gamma_roll} ${mu_roll}
|
||||
granular mdr 5000000 0.4 ${YieldStress} ${SurfaceEnergyWall} ${psi_b} ${damp} damping mdr ${damp_type} tangential linear_history ${kt_wall} ${xgammat} ${mu_s_wall} rolling sds ${k_roll} ${gamma_roll} ${mu_roll}
|
||||
granular mdr 5000000 0.4 190000 ${SurfaceEnergyWall} ${psi_b} ${damp} damping mdr ${damp_type} tangential linear_history ${kt_wall} ${xgammat} ${mu_s_wall} rolling sds ${k_roll} ${gamma_roll} ${mu_roll}
|
||||
granular mdr 5000000 0.4 190000 0 ${psi_b} ${damp} damping mdr ${damp_type} tangential linear_history ${kt_wall} ${xgammat} ${mu_s_wall} rolling sds ${k_roll} ${gamma_roll} ${mu_roll}
|
||||
granular mdr 5000000 0.4 190000 0 0.5 ${damp} damping mdr ${damp_type} tangential linear_history ${kt_wall} ${xgammat} ${mu_s_wall} rolling sds ${k_roll} ${gamma_roll} ${mu_roll}
|
||||
granular mdr 5000000 0.4 190000 0 0.5 0.2 damping mdr ${damp_type} tangential linear_history ${kt_wall} ${xgammat} ${mu_s_wall} rolling sds ${k_roll} ${gamma_roll} ${mu_roll}
|
||||
granular mdr 5000000 0.4 190000 0 0.5 0.2 damping mdr 1 tangential linear_history ${kt_wall} ${xgammat} ${mu_s_wall} rolling sds ${k_roll} ${gamma_roll} ${mu_roll}
|
||||
granular mdr 5000000 0.4 190000 0 0.5 0.2 damping mdr 1 tangential linear_history 785.714285714286 ${xgammat} ${mu_s_wall} rolling sds ${k_roll} ${gamma_roll} ${mu_roll}
|
||||
granular mdr 5000000 0.4 190000 0 0.5 0.2 damping mdr 1 tangential linear_history 785.714285714286 1 ${mu_s_wall} rolling sds ${k_roll} ${gamma_roll} ${mu_roll}
|
||||
granular mdr 5000000 0.4 190000 0 0.5 0.2 damping mdr 1 tangential linear_history 785.714285714286 1 0.1 rolling sds ${k_roll} ${gamma_roll} ${mu_roll}
|
||||
granular mdr 5000000 0.4 190000 0 0.5 0.2 damping mdr 1 tangential linear_history 785.714285714286 1 0.1 rolling sds 2227.5 ${gamma_roll} ${mu_roll}
|
||||
granular mdr 5000000 0.4 190000 0 0.5 0.2 damping mdr 1 tangential linear_history 785.714285714286 1 0.1 rolling sds 2227.5 0 ${mu_roll}
|
||||
granular mdr 5000000 0.4 190000 0 0.5 0.2 damping mdr 1 tangential linear_history 785.714285714286 1 0.1 rolling sds 2227.5 0 0.6
|
||||
|
||||
variable dieHeight2 equal 2*${dieHeight}
|
||||
variable dieHeight2 equal 2*0.01
|
||||
|
||||
region lowerPunch plane 0 0 0 0 0 1 side in units box move NULL NULL v_disp_lower units box
|
||||
region upperPunch plane 0 0 ${dieHeight} 0 0 -1 side in move NULL NULL v_disp_upper units box
|
||||
region upperPunch plane 0 0 0.01 0 0 -1 side in move NULL NULL v_disp_upper units box
|
||||
region die cylinder z 0 0 ${dieRadius} 0 ${dieHeight2} side in units box
|
||||
region die cylinder z 0 0 0.004 0 ${dieHeight2} side in units box
|
||||
region die cylinder z 0 0 0.004 0 0.02 side in units box
|
||||
|
||||
fix lowerPunch all wall/gran/region ${wall_contact_string} region lowerPunch contacts
|
||||
fix lowerPunch all wall/gran/region granular mdr 5000000 0.4 190000 0 0.5 0.2 damping mdr 1 tangential linear_history 785.714285714286 1 0.1 rolling sds 2227.5 0 0.6 region lowerPunch contacts
|
||||
fix upperPunch all wall/gran/region ${wall_contact_string} region upperPunch contacts
|
||||
fix upperPunch all wall/gran/region granular mdr 5000000 0.4 190000 0 0.5 0.2 damping mdr 1 tangential linear_history 785.714285714286 1 0.1 rolling sds 2227.5 0 0.6 region upperPunch contacts
|
||||
fix die all wall/gran/region ${wall_contact_string} region die contacts
|
||||
fix die all wall/gran/region granular mdr 5000000 0.4 190000 0 0.5 0.2 damping mdr 1 tangential linear_history 785.714285714286 1 0.1 rolling sds 2227.5 0 0.6 region die contacts
|
||||
|
||||
compute avgUpperPunchForce all reduce sum f_upperPunch[4]
|
||||
variable avgUpperPunchForce equal c_avgUpperPunchForce
|
||||
compute avgLowerPunchForce all reduce sum f_lowerPunch[4]
|
||||
variable avgLowerPunchForce equal c_avgLowerPunchForce
|
||||
|
||||
#fix printFD all print 1 "${disp_upper} ${avgUpperPunchForce} ${avgLowerPunchForce}" file punch_force_disp_tableting200.csv screen no
|
||||
|
||||
##################################### INTEGRATION AND GRAVITY #################################################
|
||||
|
||||
fix 1 all nve/sphere
|
||||
fix grav all gravity 9.81 vector 0 0 -1
|
||||
|
||||
########################################### SCREEN OUTPUT ####################################################
|
||||
|
||||
compute 1 all erotate/sphere
|
||||
thermo_style custom dt step atoms ke vol v_disp_upper
|
||||
thermo 100
|
||||
thermo_modify lost ignore norm no
|
||||
|
||||
##################################### SET UP DUMP OUTPUTS ####################################################
|
||||
|
||||
compute ke all ke/atom
|
||||
variable output_rate equal round(1e-3/dt)
|
||||
|
||||
run 0
|
||||
|
||||
CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE
|
||||
|
||||
Your simulation uses code contributions which should be cited:
|
||||
|
||||
- MDR contact model command: (i) https://doi.org/10.1016/j.jmps.2023.105492 || (ii) https://doi.org/10.1016/j.jmps.2023.105493 || (iii) https://doi.org/10.31224/4289
|
||||
|
||||
@Article{zunker2024mechanicallyI,
|
||||
author = {Zunker, William and Kamrin, Ken},
|
||||
title = {A mechanically-derived contact model for adhesive elastic-perfectly plastic particles,
|
||||
Part I: Utilizing the method of dimensionality reduction},
|
||||
journal = {Journal of the Mechanics and Physics of Solids},
|
||||
year = {2024},
|
||||
volume = {183},
|
||||
pages = {105492},
|
||||
}
|
||||
|
||||
@Article{zunker2024mechanicallyII,
|
||||
author = {Zunker, William and Kamrin, Ken},
|
||||
title = {A mechanically-derived contact model for adhesive elastic-perfectly plastic particles,
|
||||
Part II: Contact under high compaction—modeling a bulk elastic response},
|
||||
journal = {Journal of the Mechanics and Physics of Solids},
|
||||
year = {2024},
|
||||
volume = {183},
|
||||
pages = {105493},
|
||||
}
|
||||
|
||||
@Article{zunker2025experimentally,
|
||||
author = {Zunker, William and Dunatunga, Sachith and Thakur, Subhash and Tang, Pingjun and Kamrin, Ken},
|
||||
title = {Experimentally validated DEM for large deformation powder compaction:
|
||||
mechanically-derived contact model and screening of non-physical contacts},
|
||||
journal = {Powder Technology},
|
||||
year = {2025},
|
||||
pages = {120972},
|
||||
}
|
||||
|
||||
CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE
|
||||
|
||||
Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule
|
||||
Neighbor list info ...
|
||||
update: every = 10 steps, delay = 60 steps, check = no
|
||||
max neighbors/atom: 2000, page size: 100000
|
||||
master list distance cutoff = 0.002318
|
||||
ghost atom cutoff = 0.002318
|
||||
binsize = 0.001159, bins = 9 9 19
|
||||
1 neighbor lists, perpetual/occasional/extra = 1 0 0
|
||||
(1) pair granular, perpetual
|
||||
attributes: half, newton off, size, history
|
||||
pair build: half/size/bin/atomonly/newtoff
|
||||
stencil: full/bin/3d
|
||||
bin: standard
|
||||
Per MPI rank memory allocation (min/avg/max) = 72.3 | 72.3 | 72.3 Mbytes
|
||||
Dt Step Atoms KinEng Volume v_disp_upper
|
||||
4e-06 0 200 0 2.1e-06 0
|
||||
Loop time of 7.43e-07 on 1 procs for 0 steps with 200 atoms
|
||||
|
||||
134.6% CPU use with 1 MPI tasks x no OpenMP threads
|
||||
|
||||
MPI task timing breakdown:
|
||||
Section | min time | avg time | max time |%varavg| %total
|
||||
---------------------------------------------------------------
|
||||
Pair | 0 | 0 | 0 | 0.0 | 0.00
|
||||
Neigh | 0 | 0 | 0 | 0.0 | 0.00
|
||||
Comm | 0 | 0 | 0 | 0.0 | 0.00
|
||||
Output | 0 | 0 | 0 | 0.0 | 0.00
|
||||
Modify | 0 | 0 | 0 | 0.0 | 0.00
|
||||
Other | | 7.43e-07 | | |100.00
|
||||
|
||||
Nlocal: 200 ave 200 max 200 min
|
||||
Histogram: 1 0 0 0 0 0 0 0 0 0
|
||||
Nghost: 0 ave 0 max 0 min
|
||||
Histogram: 1 0 0 0 0 0 0 0 0 0
|
||||
Neighs: 1341 ave 1341 max 1341 min
|
||||
Histogram: 1 0 0 0 0 0 0 0 0 0
|
||||
|
||||
Total # of neighbors = 1341
|
||||
Ave neighs/atom = 6.705
|
||||
Neighbor list builds = 0
|
||||
Dangerous builds not checked
|
||||
|
||||
compute sigmaxx all property/atom d_sigmaxx
|
||||
compute sigmayy all property/atom d_sigmayy
|
||||
compute sigmazz all property/atom d_sigmazz
|
||||
compute Velas all property/atom d_Velas
|
||||
|
||||
compute sigmaxx_ave all reduce ave c_sigmaxx
|
||||
compute sigmayy_ave all reduce ave c_sigmayy
|
||||
compute sigmazz_ave all reduce ave c_sigmazz
|
||||
compute Velas_sum all reduce sum c_Velas
|
||||
|
||||
variable sxx_ave equal c_sigmaxx_ave
|
||||
variable syy_ave equal c_sigmayy_ave
|
||||
variable szz_ave equal c_sigmazz_ave
|
||||
variable Vparticles equal c_Velas_sum
|
||||
|
||||
#fix log all print 1 "${sxx_ave} ${syy_ave} ${szz_ave} ${Vparticles}" file average_normal_stresses_tableting200.csv screen no
|
||||
#dump dumpParticles all custom ${output_rate} tableting200.dump id type mass diameter x y z vx vy vz fx fy fz c_ke c_sigmaxx c_sigmayy c_sigmazz
|
||||
#dump dumpParticlesVTK all vtk ${output_rate} post/particles_*.vtk id x y z fx fy fz vx vy vz c_ke radius c_sigmaxx c_sigmayy c_sigmazz
|
||||
|
||||
############################################## RUN SIMULATION #################################################
|
||||
|
||||
variable upper_punch_stroke equal 0.7*${dieHeight}
|
||||
variable upper_punch_stroke equal 0.7*0.01
|
||||
variable vel_upper equal 0.25
|
||||
|
||||
variable settling_steps equal round(0.02/dt)
|
||||
variable compression_steps equal 2*round(${upper_punch_stroke}/${vel_upper}/dt)
|
||||
variable compression_steps equal 2*round(0.007/${vel_upper}/dt)
|
||||
variable compression_steps equal 2*round(0.007/0.25/dt)
|
||||
variable ejection_steps equal ${compression_steps}
|
||||
variable ejection_steps equal 14000
|
||||
variable free_float_steps equal round(0.02/dt)
|
||||
|
||||
##### SETTLING #####
|
||||
|
||||
run ${settling_steps}
|
||||
run 5000
|
||||
Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule
|
||||
Per MPI rank memory allocation (min/avg/max) = 72.3 | 72.3 | 72.3 Mbytes
|
||||
Dt Step Atoms KinEng Volume v_disp_upper
|
||||
4e-06 0 200 0 2.1e-06 0
|
||||
4e-06 100 200 1.5945503e-09 2.1e-06 0
|
||||
4e-06 200 200 6.3750614e-09 2.1e-06 0
|
||||
4e-06 300 200 1.4225143e-08 2.1e-06 0
|
||||
4e-06 400 200 2.5255561e-08 2.1e-06 0
|
||||
4e-06 500 200 3.947508e-08 2.1e-06 0
|
||||
4e-06 600 200 5.6839079e-08 2.1e-06 0
|
||||
4e-06 700 200 7.7346494e-08 2.1e-06 0
|
||||
4e-06 800 200 1.0075645e-07 2.1e-06 0
|
||||
4e-06 900 200 1.2660105e-07 2.1e-06 0
|
||||
4e-06 1000 200 1.5571123e-07 2.1e-06 0
|
||||
4e-06 1100 200 1.8785107e-07 2.1e-06 0
|
||||
4e-06 1200 200 2.2200974e-07 2.1e-06 0
|
||||
4e-06 1300 200 2.6009223e-07 2.1e-06 0
|
||||
4e-06 1400 200 3.0148646e-07 2.1e-06 0
|
||||
4e-06 1500 200 3.4269724e-07 2.1e-06 0
|
||||
4e-06 1600 200 3.8502938e-07 2.1e-06 0
|
||||
4e-06 1700 200 4.2763891e-07 2.1e-06 0
|
||||
4e-06 1800 200 4.6779321e-07 2.1e-06 0
|
||||
4e-06 1900 200 5.1285578e-07 2.1e-06 0
|
||||
4e-06 2000 200 5.6630973e-07 2.1e-06 0
|
||||
4e-06 2100 200 6.1904302e-07 2.1e-06 0
|
||||
4e-06 2200 200 6.7462868e-07 2.1e-06 0
|
||||
4e-06 2300 200 7.3066636e-07 2.1e-06 0
|
||||
4e-06 2400 200 7.7407334e-07 2.1e-06 0
|
||||
4e-06 2500 200 8.3353557e-07 2.1e-06 0
|
||||
4e-06 2600 200 9.0017986e-07 2.1e-06 0
|
||||
4e-06 2700 200 9.5154909e-07 2.1e-06 0
|
||||
4e-06 2800 200 1.0110977e-06 2.1e-06 0
|
||||
4e-06 2900 200 1.0661364e-06 2.1e-06 0
|
||||
4e-06 3000 200 1.1226841e-06 2.1e-06 0
|
||||
4e-06 3100 200 1.1703917e-06 2.1e-06 0
|
||||
4e-06 3200 200 1.2254551e-06 2.1e-06 0
|
||||
4e-06 3300 200 1.2239859e-06 2.1e-06 0
|
||||
4e-06 3400 200 1.273437e-06 2.1e-06 0
|
||||
4e-06 3500 200 1.3357598e-06 2.1e-06 0
|
||||
4e-06 3600 200 1.3949477e-06 2.1e-06 0
|
||||
4e-06 3700 200 1.459988e-06 2.1e-06 0
|
||||
4e-06 3800 200 1.5053806e-06 2.1e-06 0
|
||||
4e-06 3900 200 1.4952453e-06 2.1e-06 0
|
||||
4e-06 4000 200 1.5037857e-06 2.1e-06 0
|
||||
4e-06 4100 200 1.5225204e-06 2.1e-06 0
|
||||
4e-06 4200 200 1.5375323e-06 2.1e-06 0
|
||||
4e-06 4300 200 1.5552328e-06 2.1e-06 0
|
||||
4e-06 4400 200 1.581097e-06 2.1e-06 0
|
||||
4e-06 4500 200 1.6066427e-06 2.1e-06 0
|
||||
4e-06 4600 200 1.6061944e-06 2.1e-06 0
|
||||
4e-06 4700 200 1.6110891e-06 2.1e-06 0
|
||||
4e-06 4800 200 1.6072997e-06 2.1e-06 0
|
||||
4e-06 4900 200 1.5907992e-06 2.1e-06 0
|
||||
4e-06 5000 200 1.5501104e-06 2.1e-06 0
|
||||
Loop time of 0.592588 on 1 procs for 5000 steps with 200 atoms
|
||||
|
||||
99.4% CPU use with 1 MPI tasks x no OpenMP threads
|
||||
|
||||
MPI task timing breakdown:
|
||||
Section | min time | avg time | max time |%varavg| %total
|
||||
---------------------------------------------------------------
|
||||
Pair | 0.20465 | 0.20465 | 0.20465 | 0.0 | 34.53
|
||||
Neigh | 0.013252 | 0.013252 | 0.013252 | 0.0 | 2.24
|
||||
Comm | 0.00037594 | 0.00037594 | 0.00037594 | 0.0 | 0.06
|
||||
Output | 0.00037454 | 0.00037454 | 0.00037454 | 0.0 | 0.06
|
||||
Modify | 0.37295 | 0.37295 | 0.37295 | 0.0 | 62.93
|
||||
Other | | 0.0009914 | | | 0.17
|
||||
|
||||
Nlocal: 200 ave 200 max 200 min
|
||||
Histogram: 1 0 0 0 0 0 0 0 0 0
|
||||
Nghost: 0 ave 0 max 0 min
|
||||
Histogram: 1 0 0 0 0 0 0 0 0 0
|
||||
Neighs: 1632 ave 1632 max 1632 min
|
||||
Histogram: 1 0 0 0 0 0 0 0 0 0
|
||||
|
||||
Total # of neighbors = 1632
|
||||
Ave neighs/atom = 8.16
|
||||
Neighbor list builds = 83
|
||||
Dangerous builds not checked
|
||||
|
||||
##### Compression & Release #####
|
||||
|
||||
variable punch_frequency equal PI/2/(dt*${compression_steps}/2)
|
||||
variable punch_frequency equal PI/2/(dt*14000/2)
|
||||
variable disp_upper equal -${upper_punch_stroke}*sin(${punch_frequency}*elapsed*dt)
|
||||
variable disp_upper equal -0.007*sin(${punch_frequency}*elapsed*dt)
|
||||
variable disp_upper equal -0.007*sin(56.0998688141035*elapsed*dt)
|
||||
variable short_release equal round(${compression_steps}*1.0)
|
||||
variable short_release equal round(14000*1.0)
|
||||
run ${short_release}
|
||||
run 14000
|
||||
Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule
|
||||
Per MPI rank memory allocation (min/avg/max) = 72.3 | 72.3 | 72.3 Mbytes
|
||||
Dt Step Atoms KinEng Volume v_disp_upper
|
||||
4e-06 5000 200 1.5501104e-06 2.1e-06 0
|
||||
4e-06 5100 200 1.5146077e-06 2.1e-06 -0.00015706645
|
||||
4e-06 5200 200 1.4902158e-06 2.1e-06 -0.00031405381
|
||||
4e-06 5300 200 1.3871134e-06 2.1e-06 -0.00047088304
|
||||
4e-06 5400 200 1.3531184e-06 2.1e-06 -0.00062747516
|
||||
4e-06 5500 200 1.3154278e-06 2.1e-06 -0.00078375133
|
||||
4e-06 5600 200 1.2461265e-06 2.1e-06 -0.00093963286
|
||||
4e-06 5700 200 1.1840322e-06 2.1e-06 -0.0010950413
|
||||
4e-06 5800 200 1.083844e-06 2.1e-06 -0.0012498983
|
||||
4e-06 5900 200 9.8572649e-07 2.1e-06 -0.0014041259
|
||||
4e-06 6000 200 8.6605656e-07 2.1e-06 -0.0015576465
|
||||
4e-06 6100 200 7.6694391e-07 2.1e-06 -0.0017103828
|
||||
4e-06 6200 200 7.1292979e-07 2.1e-06 -0.0018622579
|
||||
4e-06 6300 200 6.475067e-07 2.1e-06 -0.0020131953
|
||||
4e-06 6400 200 5.378202e-07 2.1e-06 -0.002163119
|
||||
4e-06 6500 200 4.5668598e-07 2.1e-06 -0.0023119534
|
||||
4e-06 6600 200 3.1208987e-07 2.1e-06 -0.0024596238
|
||||
4e-06 6700 200 2.2996407e-07 2.1e-06 -0.0026060556
|
||||
4e-06 6800 200 1.658813e-07 2.1e-06 -0.0027511752
|
||||
4e-06 6900 200 1.4495016e-07 2.1e-06 -0.0028949095
|
||||
4e-06 7000 200 1.6172966e-07 2.1e-06 -0.0030371862
|
||||
4e-06 7100 200 4.6620591e-07 2.1e-06 -0.0031779335
|
||||
4e-06 7200 200 6.8121833e-07 2.1e-06 -0.0033170806
|
||||
4e-06 7300 200 1.5506154e-06 2.1e-06 -0.0034545575
|
||||
4e-06 7400 200 2.5919669e-06 2.1e-06 -0.0035902949
|
||||
4e-06 7500 200 2.9403576e-06 2.1e-06 -0.0037242245
|
||||
4e-06 7600 200 2.7726732e-06 2.1e-06 -0.0038562789
|
||||
4e-06 7700 200 2.6586936e-06 2.1e-06 -0.0039863915
|
||||
4e-06 7800 200 2.7059447e-06 2.1e-06 -0.0041144968
|
||||
4e-06 7900 200 2.8454301e-06 2.1e-06 -0.0042405303
|
||||
4e-06 8000 200 2.7747574e-06 2.1e-06 -0.0043644286
|
||||
4e-06 8100 200 2.6329747e-06 2.1e-06 -0.0044861293
|
||||
4e-06 8200 200 2.3654294e-06 2.1e-06 -0.0046055711
|
||||
4e-06 8300 200 2.616465e-06 2.1e-06 -0.0047226938
|
||||
4e-06 8400 200 2.6920973e-06 2.1e-06 -0.0048374385
|
||||
4e-06 8500 200 2.6041158e-06 2.1e-06 -0.0049497475
|
||||
4e-06 8600 200 1.8236056e-06 2.1e-06 -0.005059564
|
||||
4e-06 8700 200 2.1290462e-06 2.1e-06 -0.005166833
|
||||
4e-06 8800 200 1.8723934e-06 2.1e-06 -0.0052715003
|
||||
4e-06 8900 200 1.7196474e-06 2.1e-06 -0.0053735132
|
||||
4e-06 9000 200 1.558001e-06 2.1e-06 -0.0054728204
|
||||
4e-06 9100 200 1.1714433e-06 2.1e-06 -0.0055693718
|
||||
4e-06 9200 200 1.7973167e-06 2.1e-06 -0.005663119
|
||||
4e-06 9300 200 1.4951874e-06 2.1e-06 -0.0057540145
|
||||
4e-06 9400 200 1.197557e-06 2.1e-06 -0.0058420128
|
||||
4e-06 9500 200 1.1638085e-06 2.1e-06 -0.0059270694
|
||||
4e-06 9600 200 1.2591061e-06 2.1e-06 -0.0060091416
|
||||
4e-06 9700 200 1.2747299e-06 2.1e-06 -0.0060881879
|
||||
4e-06 9800 200 1.2424243e-06 2.1e-06 -0.0061641687
|
||||
4e-06 9900 200 1.1624586e-06 2.1e-06 -0.0062370457
|
||||
4e-06 10000 200 1.0724272e-06 2.1e-06 -0.0063067821
|
||||
4e-06 10100 200 1.0806622e-06 2.1e-06 -0.0063733428
|
||||
4e-06 10200 200 9.2046484e-07 2.1e-06 -0.0064366944
|
||||
4e-06 10300 200 8.1801156e-07 2.1e-06 -0.0064968049
|
||||
4e-06 10400 200 7.74927e-07 2.1e-06 -0.0065536441
|
||||
4e-06 10500 200 6.85447e-07 2.1e-06 -0.0066071833
|
||||
4e-06 10600 200 5.4693931e-07 2.1e-06 -0.0066573956
|
||||
4e-06 10700 200 4.5275522e-07 2.1e-06 -0.0067042557
|
||||
4e-06 10800 200 4.2807826e-07 2.1e-06 -0.00674774
|
||||
4e-06 10900 200 3.5676739e-07 2.1e-06 -0.0067878266
|
||||
4e-06 11000 200 2.9448839e-07 2.1e-06 -0.0068244954
|
||||
4e-06 11100 200 2.7397196e-07 2.1e-06 -0.0068577278
|
||||
4e-06 11200 200 1.8313029e-07 2.1e-06 -0.0068875071
|
||||
4e-06 11300 200 1.4616679e-07 2.1e-06 -0.0069138184
|
||||
4e-06 11400 200 1.0916404e-07 2.1e-06 -0.0069366483
|
||||
4e-06 11500 200 7.4608897e-08 2.1e-06 -0.0069559855
|
||||
4e-06 11600 200 4.9799693e-08 2.1e-06 -0.0069718201
|
||||
4e-06 11700 200 2.996701e-08 2.1e-06 -0.0069841441
|
||||
4e-06 11800 200 1.1810054e-08 2.1e-06 -0.0069929515
|
||||
4e-06 11900 200 3.9455661e-09 2.1e-06 -0.0069982376
|
||||
4e-06 12000 200 7.0818836e-11 2.1e-06 -0.007
|
||||
4e-06 12100 200 3.989114e-09 2.1e-06 -0.0069982376
|
||||
4e-06 12200 200 1.0481589e-08 2.1e-06 -0.0069929515
|
||||
4e-06 12300 200 2.3561653e-08 2.1e-06 -0.0069841441
|
||||
4e-06 12400 200 4.1819363e-08 2.1e-06 -0.0069718201
|
||||
4e-06 12500 200 6.5328826e-08 2.1e-06 -0.0069559855
|
||||
4e-06 12600 200 9.3738095e-08 2.1e-06 -0.0069366483
|
||||
4e-06 12700 200 1.3058219e-07 2.1e-06 -0.0069138184
|
||||
4e-06 12800 200 1.7668602e-07 2.1e-06 -0.0068875071
|
||||
4e-06 12900 200 2.1482809e-07 2.1e-06 -0.0068577278
|
||||
4e-06 13000 200 2.7185589e-07 2.1e-06 -0.0068244954
|
||||
4e-06 13100 200 3.3577426e-07 2.1e-06 -0.0067878266
|
||||
4e-06 13200 200 3.9749034e-07 2.1e-06 -0.00674774
|
||||
4e-06 13300 200 5.0743398e-07 2.1e-06 -0.0067042557
|
||||
4e-06 13400 200 5.6629069e-07 2.1e-06 -0.0066573956
|
||||
4e-06 13500 200 5.9092105e-07 2.1e-06 -0.0066071833
|
||||
4e-06 13600 200 7.313638e-07 2.1e-06 -0.0065536441
|
||||
4e-06 13700 200 1.0954352e-06 2.1e-06 -0.0064968049
|
||||
4e-06 13800 200 7.1637332e-07 2.1e-06 -0.0064366944
|
||||
4e-06 13900 200 8.5398051e-07 2.1e-06 -0.0063733428
|
||||
4e-06 14000 200 1.0429888e-06 2.1e-06 -0.0063067821
|
||||
4e-06 14100 200 1.6673022e-07 2.1e-06 -0.0062370457
|
||||
4e-06 14200 200 2.0206568e-08 2.1e-06 -0.0061641687
|
||||
4e-06 14300 200 5.6062261e-09 2.1e-06 -0.0060881879
|
||||
4e-06 14400 200 4.5198973e-09 2.1e-06 -0.0060091416
|
||||
4e-06 14500 200 2.5522353e-09 2.1e-06 -0.0059270694
|
||||
4e-06 14600 200 9.091094e-10 2.1e-06 -0.0058420128
|
||||
4e-06 14700 200 1.3992806e-10 2.1e-06 -0.0057540145
|
||||
4e-06 14800 200 1.0208666e-11 2.1e-06 -0.005663119
|
||||
4e-06 14900 200 8.4078334e-11 2.1e-06 -0.0055693718
|
||||
4e-06 15000 200 1.2567311e-10 2.1e-06 -0.0054728204
|
||||
4e-06 15100 200 5.2285722e-10 2.1e-06 -0.0053735132
|
||||
4e-06 15200 200 1.5839179e-10 2.1e-06 -0.0052715003
|
||||
4e-06 15300 200 3.2283374e-11 2.1e-06 -0.005166833
|
||||
4e-06 15400 200 2.9516435e-12 2.1e-06 -0.005059564
|
||||
4e-06 15500 200 1.0302118e-11 2.1e-06 -0.0049497475
|
||||
4e-06 15600 200 1.7289975e-11 2.1e-06 -0.0048374385
|
||||
4e-06 15700 200 1.4850209e-11 2.1e-06 -0.0047226938
|
||||
4e-06 15800 200 8.0260964e-12 2.1e-06 -0.0046055711
|
||||
4e-06 15900 200 2.616591e-12 2.1e-06 -0.0044861293
|
||||
4e-06 16000 200 3.0793261e-13 2.1e-06 -0.0043644286
|
||||
4e-06 16100 200 4.9187696e-13 2.1e-06 -0.0042405303
|
||||
4e-06 16200 200 3.9849142e-13 2.1e-06 -0.0041144968
|
||||
4e-06 16300 200 5.2823345e-13 2.1e-06 -0.0039863915
|
||||
4e-06 16400 200 3.9902725e-13 2.1e-06 -0.0038562789
|
||||
4e-06 16500 200 1.9259043e-13 2.1e-06 -0.0037242245
|
||||
4e-06 16600 200 5.3557316e-14 2.1e-06 -0.0035902949
|
||||
4e-06 16700 200 3.7734621e-15 2.1e-06 -0.0034545575
|
||||
4e-06 16800 200 3.0867115e-15 2.1e-06 -0.0033170806
|
||||
4e-06 16900 200 1.1841579e-14 2.1e-06 -0.0031779335
|
||||
4e-06 17000 200 1.3850503e-14 2.1e-06 -0.0030371862
|
||||
4e-06 17100 200 9.8491914e-15 2.1e-06 -0.0028949095
|
||||
4e-06 17200 200 4.7140149e-15 2.1e-06 -0.0027511752
|
||||
4e-06 17300 200 1.3440466e-15 2.1e-06 -0.0026060556
|
||||
4e-06 17400 200 1.0627828e-16 2.1e-06 -0.0024596238
|
||||
4e-06 17500 200 6.2015781e-17 2.1e-06 -0.0023119534
|
||||
4e-06 17600 200 2.8723007e-16 2.1e-06 -0.002163119
|
||||
4e-06 17700 200 3.6601367e-16 2.1e-06 -0.0020131953
|
||||
4e-06 17800 200 2.7862312e-16 2.1e-06 -0.0018622579
|
||||
4e-06 17900 200 1.4268051e-16 2.1e-06 -0.0017103828
|
||||
4e-06 18000 200 4.5443603e-17 2.1e-06 -0.0015576465
|
||||
4e-06 18100 200 5.2330376e-18 2.1e-06 -0.0014041259
|
||||
4e-06 18200 200 7.3566254e-19 2.1e-06 -0.0012498983
|
||||
4e-06 18300 200 6.5880468e-18 2.1e-06 -0.0010950413
|
||||
4e-06 18400 200 9.5744931e-18 2.1e-06 -0.00093963286
|
||||
4e-06 18500 200 7.8604487e-18 2.1e-06 -0.00078375133
|
||||
4e-06 18600 200 4.3166295e-18 2.1e-06 -0.00062747516
|
||||
4e-06 18700 200 1.5188792e-18 2.1e-06 -0.00047088304
|
||||
4e-06 18800 200 2.3221067e-19 2.1e-06 -0.00031405381
|
||||
4e-06 18900 200 4.7558964e-21 2.1e-06 -0.00015706645
|
||||
4e-06 19000 200 1.4567292e-19 2.1e-06 2.0903119e-17
|
||||
Loop time of 6.96616 on 1 procs for 14000 steps with 200 atoms
|
||||
|
||||
99.5% CPU use with 1 MPI tasks x no OpenMP threads
|
||||
|
||||
MPI task timing breakdown:
|
||||
Section | min time | avg time | max time |%varavg| %total
|
||||
---------------------------------------------------------------
|
||||
Pair | 3.8534 | 3.8534 | 3.8534 | 0.0 | 55.32
|
||||
Neigh | 0.038778 | 0.038778 | 0.038778 | 0.0 | 0.56
|
||||
Comm | 0.0015081 | 0.0015081 | 0.0015081 | 0.0 | 0.02
|
||||
Output | 0.0018007 | 0.0018007 | 0.0018007 | 0.0 | 0.03
|
||||
Modify | 3.0668 | 3.0668 | 3.0668 | 0.0 | 44.02
|
||||
Other | | 0.003851 | | | 0.06
|
||||
|
||||
Nlocal: 200 ave 200 max 200 min
|
||||
Histogram: 1 0 0 0 0 0 0 0 0 0
|
||||
Nghost: 0 ave 0 max 0 min
|
||||
Histogram: 1 0 0 0 0 0 0 0 0 0
|
||||
Neighs: 3031 ave 3031 max 3031 min
|
||||
Histogram: 1 0 0 0 0 0 0 0 0 0
|
||||
|
||||
Total # of neighbors = 3031
|
||||
Ave neighs/atom = 15.155
|
||||
Neighbor list builds = 233
|
||||
Dangerous builds not checked
|
||||
|
||||
##### EJECTION #####
|
||||
|
||||
variable punch_frequency equal PI/2/(dt*${ejection_steps})
|
||||
variable punch_frequency equal PI/2/(dt*14000)
|
||||
variable disp_lower equal ${dieHeight}*sin(${punch_frequency}*elapsed*dt)
|
||||
variable disp_lower equal 0.01*sin(${punch_frequency}*elapsed*dt)
|
||||
variable disp_lower equal 0.01*sin(28.0499344070517*elapsed*dt)
|
||||
variable disp_upper equal 0.9*v_disp_lower
|
||||
run ${ejection_steps}
|
||||
run 14000
|
||||
Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule
|
||||
Per MPI rank memory allocation (min/avg/max) = 72.31 | 72.31 | 72.31 Mbytes
|
||||
Dt Step Atoms KinEng Volume v_disp_upper
|
||||
4e-06 19000 200 1.4567292e-19 2.1e-06 0
|
||||
4e-06 19100 200 1.9132195e-05 2.1e-06 0.00010097765
|
||||
4e-06 19200 200 3.1561748e-06 2.1e-06 0.00020194258
|
||||
4e-06 19300 200 1.4462178e-05 2.1e-06 0.00030288209
|
||||
4e-06 19400 200 4.6622112e-06 2.1e-06 0.00040378347
|
||||
4e-06 19500 200 1.1929852e-05 2.1e-06 0.00050463403
|
||||
4e-06 19600 200 5.6933661e-06 2.1e-06 0.00060542105
|
||||
4e-06 19700 200 1.0429976e-05 2.1e-06 0.00070613186
|
||||
4e-06 19800 200 6.6580254e-06 2.1e-06 0.00080675378
|
||||
4e-06 19900 200 9.1721686e-06 2.1e-06 0.00090727414
|
||||
4e-06 20000 200 7.4553343e-06 2.1e-06 0.0010076803
|
||||
4e-06 20100 200 8.3534813e-06 2.1e-06 0.0011079596
|
||||
4e-06 20200 200 7.8671075e-06 2.1e-06 0.0012080994
|
||||
4e-06 20300 200 7.9115898e-06 2.1e-06 0.0013080871
|
||||
4e-06 20400 200 8.2222312e-06 2.1e-06 0.0014079102
|
||||
4e-06 20500 200 7.5281175e-06 2.1e-06 0.001507556
|
||||
4e-06 20600 200 8.4242027e-06 2.1e-06 0.0016070121
|
||||
4e-06 20700 200 7.3282364e-06 2.1e-06 0.0017062658
|
||||
4e-06 20800 200 8.3501222e-06 2.1e-06 0.0018053047
|
||||
4e-06 20900 200 7.3417566e-06 2.1e-06 0.0019041164
|
||||
4e-06 21000 200 8.0702927e-06 2.1e-06 0.0020026884
|
||||
4e-06 21100 200 7.5896194e-06 2.1e-06 0.0021010083
|
||||
4e-06 21200 200 7.6596342e-06 2.1e-06 0.0021990637
|
||||
4e-06 21300 200 7.7009755e-06 2.1e-06 0.0022968422
|
||||
4e-06 21400 200 7.4010568e-06 2.1e-06 0.0023943316
|
||||
4e-06 21500 200 7.7254953e-06 2.1e-06 0.0024915196
|
||||
4e-06 21600 200 7.2931076e-06 2.1e-06 0.0025883939
|
||||
4e-06 21700 200 7.5667043e-06 2.1e-06 0.0026849424
|
||||
4e-06 21800 200 7.2767179e-06 2.1e-06 0.0027811529
|
||||
4e-06 21900 200 7.3632148e-06 2.1e-06 0.0028770133
|
||||
4e-06 22000 200 7.2563523e-06 2.1e-06 0.0029725116
|
||||
4e-06 22100 200 7.2003226e-06 2.1e-06 0.0030676356
|
||||
4e-06 22200 200 7.1862422e-06 2.1e-06 0.0031623734
|
||||
4e-06 22300 200 7.0035785e-06 2.1e-06 0.0032567132
|
||||
4e-06 22400 200 7.1023437e-06 2.1e-06 0.0033506429
|
||||
4e-06 22500 200 6.8767896e-06 2.1e-06 0.0034441509
|
||||
4e-06 22600 200 6.9556381e-06 2.1e-06 0.0035372253
|
||||
4e-06 22700 200 6.7754491e-06 2.1e-06 0.0036298544
|
||||
4e-06 22800 200 6.7752923e-06 2.1e-06 0.0037220265
|
||||
4e-06 22900 200 6.6947789e-06 2.1e-06 0.0038137301
|
||||
4e-06 23000 200 6.5811876e-06 2.1e-06 0.0039049537
|
||||
4e-06 23100 200 6.5600064e-06 2.1e-06 0.0039956856
|
||||
4e-06 23200 200 6.407054e-06 2.1e-06 0.0040859145
|
||||
4e-06 23300 200 6.4635326e-06 2.1e-06 0.0041756291
|
||||
4e-06 23400 200 6.2604509e-06 2.1e-06 0.004264818
|
||||
4e-06 23500 200 6.2914059e-06 2.1e-06 0.00435347
|
||||
4e-06 23600 200 6.1416598e-06 2.1e-06 0.004441574
|
||||
4e-06 23700 200 6.0839487e-06 2.1e-06 0.0045291188
|
||||
4e-06 23800 200 6.0216029e-06 2.1e-06 0.0046160935
|
||||
4e-06 23900 200 5.896464e-06 2.1e-06 0.0047024871
|
||||
4e-06 24000 200 5.8682556e-06 2.1e-06 0.0047882887
|
||||
4e-06 24100 200 5.8744357e-06 2.1e-06 0.0048734875
|
||||
4e-06 24200 200 5.6172509e-06 2.1e-06 0.0049580728
|
||||
4e-06 24300 200 5.6527872e-06 2.1e-06 0.005042034
|
||||
4e-06 24400 200 5.4706998e-06 2.1e-06 0.0051253604
|
||||
4e-06 24500 200 5.4368713e-06 2.1e-06 0.0052080417
|
||||
4e-06 24600 200 5.3496195e-06 2.1e-06 0.0052900673
|
||||
4e-06 24700 200 5.2020248e-06 2.1e-06 0.0053714269
|
||||
4e-06 24800 200 5.2035809e-06 2.1e-06 0.0054521104
|
||||
4e-06 24900 200 5.0302031e-06 2.1e-06 0.0055321075
|
||||
4e-06 25000 200 5.0094633e-06 2.1e-06 0.0056114082
|
||||
4e-06 25100 200 4.8588064e-06 2.1e-06 0.0056900025
|
||||
4e-06 25200 200 4.8221437e-06 2.1e-06 0.0057678805
|
||||
4e-06 25300 200 4.7117322e-06 2.1e-06 0.0058450324
|
||||
4e-06 25400 200 4.6148719e-06 2.1e-06 0.0059214485
|
||||
4e-06 25500 200 4.5348297e-06 2.1e-06 0.0059971192
|
||||
4e-06 25600 200 4.4325937e-06 2.1e-06 0.0060720349
|
||||
4e-06 25700 200 4.3587865e-06 2.1e-06 0.0061461862
|
||||
4e-06 25800 200 4.2449842e-06 2.1e-06 0.0062195638
|
||||
4e-06 25900 200 4.1730814e-06 2.1e-06 0.0062921585
|
||||
4e-06 26000 200 4.0712085e-06 2.1e-06 0.006363961
|
||||
4e-06 26100 200 3.9603603e-06 2.1e-06 0.0064349624
|
||||
4e-06 26200 200 3.9152641e-06 2.1e-06 0.0065051538
|
||||
4e-06 26300 200 3.7864366e-06 2.1e-06 0.0065745262
|
||||
4e-06 26400 200 3.7211553e-06 2.1e-06 0.006643071
|
||||
4e-06 26500 200 3.6038142e-06 2.1e-06 0.0067107795
|
||||
4e-06 26600 200 3.5518456e-06 2.1e-06 0.0067776432
|
||||
4e-06 26700 200 3.4213616e-06 2.1e-06 0.0068436537
|
||||
4e-06 26800 200 3.348649e-06 2.1e-06 0.0069088027
|
||||
4e-06 26900 200 3.2592054e-06 2.1e-06 0.0069730819
|
||||
4e-06 27000 200 3.1640896e-06 2.1e-06 0.0070364833
|
||||
4e-06 27100 200 3.1491467e-06 2.1e-06 0.007098999
|
||||
4e-06 27200 200 2.9475347e-06 2.1e-06 0.0071606209
|
||||
4e-06 27300 200 2.9234007e-06 2.1e-06 0.0072213415
|
||||
4e-06 27400 200 2.8106832e-06 2.1e-06 0.0072811529
|
||||
4e-06 27500 200 2.7190831e-06 2.1e-06 0.0073400478
|
||||
4e-06 27600 200 2.6595021e-06 2.1e-06 0.0073980187
|
||||
4e-06 27700 200 2.5384163e-06 2.1e-06 0.0074550582
|
||||
4e-06 27800 200 2.4906759e-06 2.1e-06 0.0075111593
|
||||
4e-06 27900 200 2.3760852e-06 2.1e-06 0.0075663148
|
||||
4e-06 28000 200 2.3135864e-06 2.1e-06 0.0076205178
|
||||
4e-06 28100 200 2.206388e-06 2.1e-06 0.0076737615
|
||||
4e-06 28200 200 2.1580755e-06 2.1e-06 0.0077260391
|
||||
4e-06 28300 200 2.0541807e-06 2.1e-06 0.0077773442
|
||||
4e-06 28400 200 1.9879886e-06 2.1e-06 0.0078276702
|
||||
4e-06 28500 200 1.9080731e-06 2.1e-06 0.0078770108
|
||||
4e-06 28600 200 1.8244513e-06 2.1e-06 0.0079253598
|
||||
4e-06 28700 200 1.7612085e-06 2.1e-06 0.0079727111
|
||||
4e-06 28800 200 1.6725418e-06 2.1e-06 0.0080190587
|
||||
4e-06 28900 200 1.6108221e-06 2.1e-06 0.0080643969
|
||||
4e-06 29000 200 1.5315923e-06 2.1e-06 0.0081087198
|
||||
4e-06 29100 200 1.4668177e-06 2.1e-06 0.008152022
|
||||
4e-06 29200 200 1.389947e-06 2.1e-06 0.0081942979
|
||||
4e-06 29300 200 1.3244327e-06 2.1e-06 0.0082355423
|
||||
4e-06 29400 200 1.2613389e-06 2.1e-06 0.00827575
|
||||
4e-06 29500 200 1.189317e-06 2.1e-06 0.0083149158
|
||||
4e-06 29600 200 1.1328651e-06 2.1e-06 0.0083530349
|
||||
4e-06 29700 200 1.0634003e-06 2.1e-06 0.0083901025
|
||||
4e-06 29800 200 1.0089659e-06 2.1e-06 0.0084261138
|
||||
4e-06 29900 200 9.452383e-07 2.1e-06 0.0084610645
|
||||
4e-06 30000 200 8.8857387e-07 2.1e-06 0.00849495
|
||||
4e-06 30100 200 8.3934751e-07 2.1e-06 0.0085277661
|
||||
4e-06 30200 200 7.7404495e-07 2.1e-06 0.0085595086
|
||||
4e-06 30300 200 7.2760888e-07 2.1e-06 0.0085901737
|
||||
4e-06 30400 200 6.7239685e-07 2.1e-06 0.0086197574
|
||||
4e-06 30500 200 6.245416e-07 2.1e-06 0.0086482559
|
||||
4e-06 30600 200 5.7834155e-07 2.1e-06 0.0086756657
|
||||
4e-06 30700 200 5.2814574e-07 2.1e-06 0.0087019834
|
||||
4e-06 30800 200 4.8878902e-07 2.1e-06 0.0087272057
|
||||
4e-06 30900 200 4.4241206e-07 2.1e-06 0.0087513293
|
||||
4e-06 31000 200 4.0442514e-07 2.1e-06 0.0087743512
|
||||
4e-06 31100 200 3.642199e-07 2.1e-06 0.0087962686
|
||||
4e-06 31200 200 3.2738558e-07 2.1e-06 0.0088170786
|
||||
4e-06 31300 200 2.9389397e-07 2.1e-06 0.0088367787
|
||||
4e-06 31400 200 2.5861566e-07 2.1e-06 0.0088553663
|
||||
4e-06 31500 200 2.2934636e-07 2.1e-06 0.0088728392
|
||||
4e-06 31600 200 1.9888494e-07 2.1e-06 0.0088891951
|
||||
4e-06 31700 200 1.7250531e-07 2.1e-06 0.0089044319
|
||||
4e-06 31800 200 1.4678036e-07 2.1e-06 0.0089185479
|
||||
4e-06 31900 200 1.2324632e-07 2.1e-06 0.0089315411
|
||||
4e-06 32000 200 1.0248084e-07 2.1e-06 0.0089434099
|
||||
4e-06 32100 200 8.2609273e-08 2.1e-06 0.0089541529
|
||||
4e-06 32200 200 6.551679e-08 2.1e-06 0.0089637686
|
||||
4e-06 32300 200 5.0080052e-08 2.1e-06 0.008972256
|
||||
4e-06 32400 200 3.6856646e-08 2.1e-06 0.0089796139
|
||||
4e-06 32500 200 2.5648284e-08 2.1e-06 0.0089858413
|
||||
4e-06 32600 200 1.637837e-08 2.1e-06 0.0089909376
|
||||
4e-06 32700 200 9.2578154e-09 2.1e-06 0.008994902
|
||||
4e-06 32800 200 4.0824723e-09 2.1e-06 0.0089977341
|
||||
4e-06 32900 200 1.0371165e-09 2.1e-06 0.0089994335
|
||||
4e-06 33000 200 6.1012168e-14 2.1e-06 0.009
|
||||
Loop time of 7.70808 on 1 procs for 14000 steps with 200 atoms
|
||||
|
||||
99.6% CPU use with 1 MPI tasks x no OpenMP threads
|
||||
|
||||
MPI task timing breakdown:
|
||||
Section | min time | avg time | max time |%varavg| %total
|
||||
---------------------------------------------------------------
|
||||
Pair | 4.4414 | 4.4414 | 4.4414 | 0.0 | 57.62
|
||||
Neigh | 0.040941 | 0.040941 | 0.040941 | 0.0 | 0.53
|
||||
Comm | 0.001526 | 0.001526 | 0.001526 | 0.0 | 0.02
|
||||
Output | 0.0019617 | 0.0019617 | 0.0019617 | 0.0 | 0.03
|
||||
Modify | 3.2183 | 3.2183 | 3.2183 | 0.0 | 41.75
|
||||
Other | | 0.003942 | | | 0.05
|
||||
|
||||
Nlocal: 200 ave 200 max 200 min
|
||||
Histogram: 1 0 0 0 0 0 0 0 0 0
|
||||
Nghost: 0 ave 0 max 0 min
|
||||
Histogram: 1 0 0 0 0 0 0 0 0 0
|
||||
Neighs: 3026 ave 3026 max 3026 min
|
||||
Histogram: 1 0 0 0 0 0 0 0 0 0
|
||||
|
||||
Total # of neighbors = 3026
|
||||
Ave neighs/atom = 15.13
|
||||
Neighbor list builds = 233
|
||||
Dangerous builds not checked
|
||||
|
||||
##### FREE FLOAT #####
|
||||
|
||||
variable disp_lower equal ${dieHeight}
|
||||
variable disp_lower equal 0.01
|
||||
variable disp_upper equal ${dieHeight}*0.9
|
||||
variable disp_upper equal 0.01*0.9
|
||||
variable max_disp equal ${dieRadius}*0.75
|
||||
variable max_disp equal 0.004*0.75
|
||||
run ${free_float_steps}
|
||||
run 5000
|
||||
Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule
|
||||
Per MPI rank memory allocation (min/avg/max) = 72.31 | 72.31 | 72.31 Mbytes
|
||||
Dt Step Atoms KinEng Volume v_disp_upper
|
||||
4e-06 33000 200 6.1012168e-14 2.1e-06 0.009
|
||||
4e-06 33100 200 6.7902539e-11 2.1e-06 0.009
|
||||
4e-06 33200 200 2.0896758e-11 2.1e-06 0.009
|
||||
4e-06 33300 200 2.5200405e-11 2.1e-06 0.009
|
||||
4e-06 33400 200 2.1747895e-12 2.1e-06 0.009
|
||||
4e-06 33500 200 1.1228817e-11 2.1e-06 0.009
|
||||
4e-06 33600 200 3.3597579e-12 2.1e-06 0.009
|
||||
4e-06 33700 200 1.4808583e-12 2.1e-06 0.009
|
||||
4e-06 33800 200 3.5132295e-12 2.1e-06 0.009
|
||||
4e-06 33900 200 8.2438639e-14 2.1e-06 0.009
|
||||
4e-06 34000 200 1.3267378e-12 2.1e-06 0.009
|
||||
4e-06 34100 200 6.2365031e-13 2.1e-06 0.009
|
||||
4e-06 34200 200 1.1820072e-13 2.1e-06 0.009
|
||||
4e-06 34300 200 5.2797742e-13 2.1e-06 0.009
|
||||
4e-06 34400 200 3.2199555e-14 2.1e-06 0.009
|
||||
4e-06 34500 200 1.553388e-13 2.1e-06 0.009
|
||||
4e-06 34600 200 1.1458173e-13 2.1e-06 0.009
|
||||
4e-06 34700 200 5.8686124e-15 2.1e-06 0.009
|
||||
4e-06 34800 200 7.3486748e-14 2.1e-06 0.009
|
||||
4e-06 34900 200 1.0877367e-14 2.1e-06 0.009
|
||||
4e-06 35000 200 1.5284442e-14 2.1e-06 0.009
|
||||
4e-06 35100 200 2.0294057e-14 2.1e-06 0.009
|
||||
4e-06 35200 200 1.5385334e-17 2.1e-06 0.009
|
||||
4e-06 35300 200 9.5858898e-15 2.1e-06 0.009
|
||||
4e-06 35400 200 3.1985384e-15 2.1e-06 0.009
|
||||
4e-06 35500 200 1.1327574e-15 2.1e-06 0.009
|
||||
4e-06 35600 200 3.3810722e-15 2.1e-06 0.009
|
||||
4e-06 35700 200 1.2867327e-16 2.1e-06 0.009
|
||||
4e-06 35800 200 1.0755232e-15 2.1e-06 0.009
|
||||
4e-06 35900 200 7.3381985e-16 2.1e-06 0.009
|
||||
4e-06 36000 200 3.7750251e-17 2.1e-06 0.009
|
||||
4e-06 36100 200 4.8518794e-16 2.1e-06 0.009
|
||||
4e-06 36200 200 8.361623e-17 2.1e-06 0.009
|
||||
4e-06 36300 200 8.9347649e-17 2.1e-06 0.009
|
||||
4e-06 36400 200 1.4528409e-16 2.1e-06 0.009
|
||||
4e-06 36500 200 8.2328133e-19 2.1e-06 0.009
|
||||
4e-06 36600 200 5.9628413e-17 2.1e-06 0.009
|
||||
4e-06 36700 200 2.857306e-17 2.1e-06 0.009
|
||||
4e-06 36800 200 4.1078269e-18 2.1e-06 0.009
|
||||
4e-06 36900 200 2.4094514e-17 2.1e-06 0.009
|
||||
4e-06 37000 200 2.6153896e-18 2.1e-06 0.009
|
||||
4e-06 37100 200 5.6577297e-18 2.1e-06 0.009
|
||||
4e-06 37200 200 6.5849416e-18 2.1e-06 0.009
|
||||
4e-06 37300 200 4.5596918e-21 2.1e-06 0.009
|
||||
4e-06 37400 200 3.2329813e-18 2.1e-06 0.009
|
||||
4e-06 37500 200 1.123288e-18 2.1e-06 0.009
|
||||
4e-06 37600 200 3.4227094e-19 2.1e-06 0.009
|
||||
4e-06 37700 200 1.1782135e-18 2.1e-06 0.009
|
||||
4e-06 37800 200 6.9535961e-20 2.1e-06 0.009
|
||||
4e-06 37900 200 3.4055174e-19 2.1e-06 0.009
|
||||
4e-06 38000 200 2.8968649e-19 2.1e-06 0.009
|
||||
Loop time of 2.65906 on 1 procs for 5000 steps with 200 atoms
|
||||
|
||||
99.6% CPU use with 1 MPI tasks x no OpenMP threads
|
||||
|
||||
MPI task timing breakdown:
|
||||
Section | min time | avg time | max time |%varavg| %total
|
||||
---------------------------------------------------------------
|
||||
Pair | 1.5595 | 1.5595 | 1.5595 | 0.0 | 58.65
|
||||
Neigh | 0.012904 | 0.012904 | 0.012904 | 0.0 | 0.49
|
||||
Comm | 0.00041333 | 0.00041333 | 0.00041333 | 0.0 | 0.02
|
||||
Output | 0.00053486 | 0.00053486 | 0.00053486 | 0.0 | 0.02
|
||||
Modify | 1.0844 | 1.0844 | 1.0844 | 0.0 | 40.78
|
||||
Other | | 0.001336 | | | 0.05
|
||||
|
||||
Nlocal: 200 ave 200 max 200 min
|
||||
Histogram: 1 0 0 0 0 0 0 0 0 0
|
||||
Nghost: 0 ave 0 max 0 min
|
||||
Histogram: 1 0 0 0 0 0 0 0 0 0
|
||||
Neighs: 3026 ave 3026 max 3026 min
|
||||
Histogram: 1 0 0 0 0 0 0 0 0 0
|
||||
|
||||
Total # of neighbors = 3026
|
||||
Ave neighs/atom = 15.13
|
||||
Neighbor list builds = 83
|
||||
Dangerous builds not checked
|
||||
Total wall time: 0:00:18
|
||||
784
examples/granular/log.4Feb25.triaxial.compaction.12.g++.1
Normal file
784
examples/granular/log.4Feb25.triaxial.compaction.12.g++.1
Normal file
@ -0,0 +1,784 @@
|
||||
LAMMPS (4 Feb 2025 - Development - patch_5May2020-22356-g0c29a0a0c9-modified)
|
||||
############################### SIMULATION SETTINGS ###################################################
|
||||
|
||||
atom_style sphere 1
|
||||
atom_modify map array
|
||||
comm_modify vel yes
|
||||
units si
|
||||
newton off
|
||||
neighbor 2 bin
|
||||
neigh_modify delay 0
|
||||
timestep 1e-6
|
||||
|
||||
##################### SIMULATION BOUNDING BOX, INSERT PARTICLES, AND INTEGRATION #######################
|
||||
|
||||
boundary f f f
|
||||
read_data spheres12.data
|
||||
Reading data file ...
|
||||
orthogonal box = (-10 -10 -10) to (10 10 10)
|
||||
1 by 1 by 1 MPI processor grid
|
||||
reading atoms ...
|
||||
12 atoms
|
||||
read_data CPU = 0.029 seconds
|
||||
fix integr all nve/sphere
|
||||
|
||||
# create pair group for contact area outputs
|
||||
group particles_1_12 id 1 12
|
||||
2 atoms in group particles_1_12
|
||||
|
||||
########################### PARTICLE MATERIAL PROPERTIES AND FORCE MODEL ###############################
|
||||
|
||||
variable atomRadius equal 0.5
|
||||
|
||||
pair_style granular
|
||||
|
||||
# mdr = E, nu, Y, gamma, psi_b, damp
|
||||
variable YoungsModulus equal 1e9
|
||||
variable PoissonsRatio equal 0.3
|
||||
variable YieldStress equal 50e6
|
||||
variable SurfaceEnergy equal 0.0
|
||||
variable psi_b equal 0.5
|
||||
variable damp equal 0.2
|
||||
variable damp_type equal 1
|
||||
|
||||
# linear_history = k_t, x_gamma,t, mu_s
|
||||
variable kt equal 2/7*${YoungsModulus}*${atomRadius}
|
||||
variable kt equal 2/7*1000000000*${atomRadius}
|
||||
variable kt equal 2/7*1000000000*0.5
|
||||
variable xgammat equal 0.0
|
||||
variable mu_s equal 0.5
|
||||
|
||||
pair_coeff * * mdr ${YoungsModulus} ${PoissonsRatio} ${YieldStress} ${SurfaceEnergy} ${psi_b} ${damp} damping mdr ${damp_type} tangential linear_history ${kt} ${xgammat} ${mu_s}
|
||||
pair_coeff * * mdr 1000000000 ${PoissonsRatio} ${YieldStress} ${SurfaceEnergy} ${psi_b} ${damp} damping mdr ${damp_type} tangential linear_history ${kt} ${xgammat} ${mu_s}
|
||||
pair_coeff * * mdr 1000000000 0.3 ${YieldStress} ${SurfaceEnergy} ${psi_b} ${damp} damping mdr ${damp_type} tangential linear_history ${kt} ${xgammat} ${mu_s}
|
||||
pair_coeff * * mdr 1000000000 0.3 50000000 ${SurfaceEnergy} ${psi_b} ${damp} damping mdr ${damp_type} tangential linear_history ${kt} ${xgammat} ${mu_s}
|
||||
pair_coeff * * mdr 1000000000 0.3 50000000 0 ${psi_b} ${damp} damping mdr ${damp_type} tangential linear_history ${kt} ${xgammat} ${mu_s}
|
||||
pair_coeff * * mdr 1000000000 0.3 50000000 0 0.5 ${damp} damping mdr ${damp_type} tangential linear_history ${kt} ${xgammat} ${mu_s}
|
||||
pair_coeff * * mdr 1000000000 0.3 50000000 0 0.5 0.2 damping mdr ${damp_type} tangential linear_history ${kt} ${xgammat} ${mu_s}
|
||||
pair_coeff * * mdr 1000000000 0.3 50000000 0 0.5 0.2 damping mdr 1 tangential linear_history ${kt} ${xgammat} ${mu_s}
|
||||
pair_coeff * * mdr 1000000000 0.3 50000000 0 0.5 0.2 damping mdr 1 tangential linear_history 142857142.857143 ${xgammat} ${mu_s}
|
||||
pair_coeff * * mdr 1000000000 0.3 50000000 0 0.5 0.2 damping mdr 1 tangential linear_history 142857142.857143 0 ${mu_s}
|
||||
pair_coeff * * mdr 1000000000 0.3 50000000 0 0.5 0.2 damping mdr 1 tangential linear_history 142857142.857143 0 0.5
|
||||
|
||||
######################################### ADD IN PLANES ################################################
|
||||
|
||||
variable boxWidth equal 3
|
||||
variable halfBoxWidth equal ${boxWidth}/2
|
||||
variable halfBoxWidth equal 3/2
|
||||
|
||||
variable plane_disp equal 0.0
|
||||
variable plane_disp_neg equal 0.0
|
||||
|
||||
region plane_yz_pos plane ${halfBoxWidth} 0 0 -1 0 0 side in move v_plane_disp_neg NULL NULL units box
|
||||
region plane_yz_pos plane 1.5 0 0 -1 0 0 side in move v_plane_disp_neg NULL NULL units box
|
||||
region plane_yz_neg plane -${halfBoxWidth} 0 0 1 0 0 side in move v_plane_disp NULL NULL units box
|
||||
region plane_yz_neg plane -1.5 0 0 1 0 0 side in move v_plane_disp NULL NULL units box
|
||||
region plane_xz_pos plane 0 ${halfBoxWidth} 0 0 -1 0 side in move NULL v_plane_disp_neg NULL units box
|
||||
region plane_xz_pos plane 0 1.5 0 0 -1 0 side in move NULL v_plane_disp_neg NULL units box
|
||||
region plane_xz_neg plane 0 -${halfBoxWidth} 0 0 1 0 side in move NULL v_plane_disp NULL units box
|
||||
region plane_xz_neg plane 0 -1.5 0 0 1 0 side in move NULL v_plane_disp NULL units box
|
||||
region plane_xy_pos plane 0 0 ${halfBoxWidth} 0 0 -1 side in move NULL NULL v_plane_disp_neg units box
|
||||
region plane_xy_pos plane 0 0 1.5 0 0 -1 side in move NULL NULL v_plane_disp_neg units box
|
||||
region plane_xy_neg plane 0 0 -${halfBoxWidth} 0 0 1 side in move NULL NULL v_plane_disp units box
|
||||
region plane_xy_neg plane 0 0 -1.5 0 0 1 side in move NULL NULL v_plane_disp units box
|
||||
|
||||
variable wall_contact_string string "granular mdr ${YoungsModulus} ${PoissonsRatio} ${YieldStress} ${SurfaceEnergy} ${psi_b} ${damp} damping mdr ${damp_type} tangential linear_history ${kt} ${xgammat} ${mu_s} "
|
||||
granular mdr 1000000000 ${PoissonsRatio} ${YieldStress} ${SurfaceEnergy} ${psi_b} ${damp} damping mdr ${damp_type} tangential linear_history ${kt} ${xgammat} ${mu_s}
|
||||
granular mdr 1000000000 0.3 ${YieldStress} ${SurfaceEnergy} ${psi_b} ${damp} damping mdr ${damp_type} tangential linear_history ${kt} ${xgammat} ${mu_s}
|
||||
granular mdr 1000000000 0.3 50000000 ${SurfaceEnergy} ${psi_b} ${damp} damping mdr ${damp_type} tangential linear_history ${kt} ${xgammat} ${mu_s}
|
||||
granular mdr 1000000000 0.3 50000000 0 ${psi_b} ${damp} damping mdr ${damp_type} tangential linear_history ${kt} ${xgammat} ${mu_s}
|
||||
granular mdr 1000000000 0.3 50000000 0 0.5 ${damp} damping mdr ${damp_type} tangential linear_history ${kt} ${xgammat} ${mu_s}
|
||||
granular mdr 1000000000 0.3 50000000 0 0.5 0.2 damping mdr ${damp_type} tangential linear_history ${kt} ${xgammat} ${mu_s}
|
||||
granular mdr 1000000000 0.3 50000000 0 0.5 0.2 damping mdr 1 tangential linear_history ${kt} ${xgammat} ${mu_s}
|
||||
granular mdr 1000000000 0.3 50000000 0 0.5 0.2 damping mdr 1 tangential linear_history 142857142.857143 ${xgammat} ${mu_s}
|
||||
granular mdr 1000000000 0.3 50000000 0 0.5 0.2 damping mdr 1 tangential linear_history 142857142.857143 0 ${mu_s}
|
||||
granular mdr 1000000000 0.3 50000000 0 0.5 0.2 damping mdr 1 tangential linear_history 142857142.857143 0 0.5
|
||||
|
||||
fix plane_yz_pos all wall/gran/region ${wall_contact_string} region plane_yz_pos contacts
|
||||
fix plane_yz_pos all wall/gran/region granular mdr 1000000000 0.3 50000000 0 0.5 0.2 damping mdr 1 tangential linear_history 142857142.857143 0 0.5 region plane_yz_pos contacts
|
||||
fix plane_yz_neg all wall/gran/region ${wall_contact_string} region plane_yz_neg contacts
|
||||
fix plane_yz_neg all wall/gran/region granular mdr 1000000000 0.3 50000000 0 0.5 0.2 damping mdr 1 tangential linear_history 142857142.857143 0 0.5 region plane_yz_neg contacts
|
||||
fix plane_xz_pos all wall/gran/region ${wall_contact_string} region plane_xz_pos contacts
|
||||
fix plane_xz_pos all wall/gran/region granular mdr 1000000000 0.3 50000000 0 0.5 0.2 damping mdr 1 tangential linear_history 142857142.857143 0 0.5 region plane_xz_pos contacts
|
||||
fix plane_xz_neg all wall/gran/region ${wall_contact_string} region plane_xz_neg contacts
|
||||
fix plane_xz_neg all wall/gran/region granular mdr 1000000000 0.3 50000000 0 0.5 0.2 damping mdr 1 tangential linear_history 142857142.857143 0 0.5 region plane_xz_neg contacts
|
||||
fix plane_xy_pos all wall/gran/region ${wall_contact_string} region plane_xy_pos contacts
|
||||
fix plane_xy_pos all wall/gran/region granular mdr 1000000000 0.3 50000000 0 0.5 0.2 damping mdr 1 tangential linear_history 142857142.857143 0 0.5 region plane_xy_pos contacts
|
||||
fix plane_xy_neg all wall/gran/region ${wall_contact_string} region plane_xy_neg contacts
|
||||
fix plane_xy_neg all wall/gran/region granular mdr 1000000000 0.3 50000000 0 0.5 0.2 damping mdr 1 tangential linear_history 142857142.857143 0 0.5 region plane_xy_neg contacts
|
||||
|
||||
compute plane_xy_neg_force all reduce sum f_plane_xy_neg[4]
|
||||
variable plane_xy_neg_force equal c_plane_xy_neg_force
|
||||
|
||||
compute plane_xz_neg_force all reduce sum f_plane_xz_neg[3]
|
||||
variable plane_xz_neg_force equal c_plane_xz_neg_force
|
||||
|
||||
compute plane_yz_neg_force all reduce sum f_plane_yz_neg[2]
|
||||
variable plane_yz_neg_force equal c_plane_yz_neg_force
|
||||
|
||||
#fix print1 all print 1 "${plane_disp} ${plane_xy_neg_force} ${plane_xz_neg_force} ${plane_yz_neg_force}" file force_disp_triaxial12.csv screen no
|
||||
|
||||
######################################## SCREEN OUTPUT ####################################################
|
||||
|
||||
compute 1 all erotate/sphere
|
||||
thermo_style custom dt step atoms ke c_1 vol
|
||||
thermo 100
|
||||
thermo_modify lost ignore norm no
|
||||
|
||||
##################################### DEFINE WALL MOVEMENT #################################################
|
||||
|
||||
variable disp_max equal 0.499
|
||||
variable ddisp equal 0.00001
|
||||
variable compression_steps equal round(${disp_max}/${ddisp})
|
||||
variable compression_steps equal round(0.499/${ddisp})
|
||||
variable compression_steps equal round(0.499/1e-05)
|
||||
variable output_rate equal round(${compression_steps}/100)
|
||||
variable output_rate equal round(49900/100)
|
||||
|
||||
##################################### SET UP DUMP OUTPUTS ####################################################
|
||||
|
||||
#dump dumpParticles all custom ${output_rate} triaxial_compaction_12.dump id type mass x y z vx vy vz fx fy fz radius
|
||||
#dump dmp all vtk ${output_rate} post/triaxial12particles_*.vtk id type mass x y z vx vy vz fx fy fz radius
|
||||
|
||||
#################################### COMPRESS THE PARTICLES ##################################################
|
||||
|
||||
run 0
|
||||
|
||||
CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE
|
||||
|
||||
Your simulation uses code contributions which should be cited:
|
||||
|
||||
- MDR contact model command: (i) https://doi.org/10.1016/j.jmps.2023.105492 || (ii) https://doi.org/10.1016/j.jmps.2023.105493 || (iii) https://doi.org/10.31224/4289
|
||||
|
||||
@Article{zunker2024mechanicallyI,
|
||||
author = {Zunker, William and Kamrin, Ken},
|
||||
title = {A mechanically-derived contact model for adhesive elastic-perfectly plastic particles,
|
||||
Part I: Utilizing the method of dimensionality reduction},
|
||||
journal = {Journal of the Mechanics and Physics of Solids},
|
||||
year = {2024},
|
||||
volume = {183},
|
||||
pages = {105492},
|
||||
}
|
||||
|
||||
@Article{zunker2024mechanicallyII,
|
||||
author = {Zunker, William and Kamrin, Ken},
|
||||
title = {A mechanically-derived contact model for adhesive elastic-perfectly plastic particles,
|
||||
Part II: Contact under high compaction—modeling a bulk elastic response},
|
||||
journal = {Journal of the Mechanics and Physics of Solids},
|
||||
year = {2024},
|
||||
volume = {183},
|
||||
pages = {105493},
|
||||
}
|
||||
|
||||
@Article{zunker2025experimentally,
|
||||
author = {Zunker, William and Dunatunga, Sachith and Thakur, Subhash and Tang, Pingjun and Kamrin, Ken},
|
||||
title = {Experimentally validated DEM for large deformation powder compaction:
|
||||
mechanically-derived contact model and screening of non-physical contacts},
|
||||
journal = {Powder Technology},
|
||||
year = {2025},
|
||||
pages = {120972},
|
||||
}
|
||||
|
||||
CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE
|
||||
|
||||
Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule
|
||||
Neighbor list info ...
|
||||
update: every = 1 steps, delay = 0 steps, check = yes
|
||||
max neighbors/atom: 2000, page size: 100000
|
||||
master list distance cutoff = 3.2
|
||||
ghost atom cutoff = 3.2
|
||||
binsize = 1.6, bins = 13 13 13
|
||||
1 neighbor lists, perpetual/occasional/extra = 1 0 0
|
||||
(1) pair granular, perpetual
|
||||
attributes: half, newton off, size, history
|
||||
pair build: half/size/bin/atomonly/newtoff
|
||||
stencil: full/bin/3d
|
||||
bin: standard
|
||||
Per MPI rank memory allocation (min/avg/max) = 74.54 | 74.54 | 74.54 Mbytes
|
||||
Dt Step Atoms KinEng c_1 Volume
|
||||
1e-06 0 12 0 0 8000
|
||||
Loop time of 8.28e-07 on 1 procs for 0 steps with 12 atoms
|
||||
|
||||
0.0% CPU use with 1 MPI tasks x no OpenMP threads
|
||||
|
||||
MPI task timing breakdown:
|
||||
Section | min time | avg time | max time |%varavg| %total
|
||||
---------------------------------------------------------------
|
||||
Pair | 0 | 0 | 0 | 0.0 | 0.00
|
||||
Neigh | 0 | 0 | 0 | 0.0 | 0.00
|
||||
Comm | 0 | 0 | 0 | 0.0 | 0.00
|
||||
Output | 0 | 0 | 0 | 0.0 | 0.00
|
||||
Modify | 0 | 0 | 0 | 0.0 | 0.00
|
||||
Other | | 8.28e-07 | | |100.00
|
||||
|
||||
Nlocal: 12 ave 12 max 12 min
|
||||
Histogram: 1 0 0 0 0 0 0 0 0 0
|
||||
Nghost: 0 ave 0 max 0 min
|
||||
Histogram: 1 0 0 0 0 0 0 0 0 0
|
||||
Neighs: 66 ave 66 max 66 min
|
||||
Histogram: 1 0 0 0 0 0 0 0 0 0
|
||||
|
||||
Total # of neighbors = 66
|
||||
Ave neighs/atom = 5.5
|
||||
Neighbor list builds = 0
|
||||
Dangerous builds = 0
|
||||
|
||||
# print out contact area evolution for particles 1 and 12
|
||||
compute Ac_1_12 particles_1_12 pair/local p13 cutoff radius
|
||||
compute Ac_1_12_sum particles_1_12 reduce sum c_Ac_1_12 inputs local
|
||||
variable Ac_1_12 equal c_Ac_1_12_sum
|
||||
#fix logArea all print 100 "${plane_disp} ${Ac_1_12}" file pair_1_12_contact_area_triaxial12.csv screen no
|
||||
|
||||
variable plane_disp equal ${ddisp}*elapsed
|
||||
variable plane_disp equal 1e-05*elapsed
|
||||
variable plane_disp_neg equal -${ddisp}*elapsed
|
||||
variable plane_disp_neg equal -1e-05*elapsed
|
||||
|
||||
run ${compression_steps}
|
||||
run 49900
|
||||
Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule
|
||||
Neighbor list info ...
|
||||
update: every = 1 steps, delay = 0 steps, check = yes
|
||||
max neighbors/atom: 2000, page size: 100000
|
||||
master list distance cutoff = 3.2
|
||||
ghost atom cutoff = 3.2
|
||||
binsize = 1.6, bins = 13 13 13
|
||||
2 neighbor lists, perpetual/occasional/extra = 1 1 0
|
||||
(1) pair granular, perpetual
|
||||
attributes: half, newton off, size, history
|
||||
pair build: half/size/bin/atomonly/newtoff
|
||||
stencil: full/bin/3d
|
||||
bin: standard
|
||||
(2) compute pair/local, occasional
|
||||
attributes: half, newton off, size
|
||||
pair build: half/size/bin/atomonly/newtoff
|
||||
stencil: full/bin/3d
|
||||
bin: standard
|
||||
Per MPI rank memory allocation (min/avg/max) = 75.17 | 75.17 | 75.17 Mbytes
|
||||
Dt Step Atoms KinEng c_1 Volume
|
||||
1e-06 0 12 0 0 8000
|
||||
1e-06 100 12 0.063728867 0 8000
|
||||
1e-06 200 12 0.79328888 0 8000
|
||||
1e-06 300 12 3.1671095 0 8000
|
||||
1e-06 400 12 8.7248683 0 8000
|
||||
1e-06 500 12 20.158012 0 8000
|
||||
1e-06 600 12 41.157061 0 8000
|
||||
1e-06 700 12 76.628872 0 8000
|
||||
1e-06 800 12 132.88829 0 8000
|
||||
1e-06 900 12 217.80403 0 8000
|
||||
1e-06 1000 12 340.91325 0 8000
|
||||
1e-06 1100 12 513.50254 0 8000
|
||||
1e-06 1200 12 748.65202 0 8000
|
||||
1e-06 1300 12 1061.2394 0 8000
|
||||
1e-06 1400 12 1467.9017 0 8000
|
||||
1e-06 1500 12 1986.9524 0 8000
|
||||
1e-06 1600 12 2638.2542 0 8000
|
||||
1e-06 1700 12 3443.0464 0 8000
|
||||
1e-06 1800 12 4423.728 0 8000
|
||||
1e-06 1900 12 5603.6004 0 8000
|
||||
1e-06 2000 12 7006.5697 0 8000
|
||||
1e-06 2100 12 8656.8153 0 8000
|
||||
1e-06 2200 12 10575.061 0.00041930161 8000
|
||||
1e-06 2300 12 12776.34 0.031472922 8000
|
||||
1e-06 2400 12 15285.834 0.16547279 8000
|
||||
1e-06 2500 12 18123.472 0.48824818 8000
|
||||
1e-06 2600 12 21306.73 1.1172148 8000
|
||||
1e-06 2700 12 24850.635 2.2101203 8000
|
||||
1e-06 2800 12 28767.448 3.9742876 8000
|
||||
1e-06 2900 12 33066.341 6.6765245 8000
|
||||
1e-06 3000 12 37753.104 10.653677 8000
|
||||
1e-06 3100 12 42829.905 16.323673 8000
|
||||
1e-06 3200 12 48295.143 24.196804 8000
|
||||
1e-06 3300 12 54143.784 34.886968 8000
|
||||
1e-06 3400 12 60367.427 49.122473 8000
|
||||
1e-06 3500 12 66954.459 67.756017 8000
|
||||
1e-06 3600 12 73890.367 91.773371 8000
|
||||
1e-06 3700 12 81158.051 122.30029 8000
|
||||
1e-06 3800 12 88738.15 160.60714 8000
|
||||
1e-06 3900 12 96609.374 208.11075 8000
|
||||
1e-06 4000 12 104748.82 266.37305 8000
|
||||
1e-06 4100 12 113132.27 337.09603 8000
|
||||
1e-06 4200 12 121734.46 422.11267 8000
|
||||
1e-06 4300 12 130529.26 523.37361 8000
|
||||
1e-06 4400 12 139489.96 642.8869 8000
|
||||
1e-06 4500 12 148590.48 781.76659 8000
|
||||
1e-06 4600 12 157805.54 939.73777 8000
|
||||
1e-06 4700 12 167102.78 1115.3765 8000
|
||||
1e-06 4800 12 176408.3 1304.8823 8000
|
||||
1e-06 4900 12 185727.22 1506.1791 8000
|
||||
1e-06 5000 12 195037.08 1715.5141 8000
|
||||
1e-06 5100 12 204311.37 1928.3496 8000
|
||||
1e-06 5200 12 213522.05 2139.6607 8000
|
||||
1e-06 5300 12 222640.01 2344.2078 8000
|
||||
1e-06 5400 12 231635.3 2536.8271 8000
|
||||
1e-06 5500 12 240477.26 2712.7272 8000
|
||||
1e-06 5600 12 249036.18 2865.4067 8000
|
||||
1e-06 5700 12 257225.21 2990.2307 8000
|
||||
1e-06 5800 12 265107.22 3088.4777 8000
|
||||
1e-06 5900 12 272662.78 3160.202 8000
|
||||
1e-06 6000 12 279867.43 3206.6334 8000
|
||||
1e-06 6100 12 286696.38 3230.2607 8000
|
||||
1e-06 6200 12 293126.06 3234.7442 8000
|
||||
1e-06 6300 12 299135.09 3224.7366 8000
|
||||
1e-06 6400 12 304704.84 3205.6378 8000
|
||||
1e-06 6500 12 309820.07 3183.3082 8000
|
||||
1e-06 6600 12 314469.34 3163.76 8000
|
||||
1e-06 6700 12 318645.43 3152.8517 8000
|
||||
1e-06 6800 12 322345.74 3156.004 8000
|
||||
1e-06 6900 12 325572.61 3177.9574 8000
|
||||
1e-06 7000 12 328333.69 3222.5849 8000
|
||||
1e-06 7100 12 330642.36 3292.7692 8000
|
||||
1e-06 7200 12 332518.34 3390.3494 8000
|
||||
1e-06 7300 12 333988.86 3516.133 8000
|
||||
1e-06 7400 12 335091.17 3669.9688 8000
|
||||
1e-06 7500 12 335881.45 3850.8676 8000
|
||||
1e-06 7600 12 336541.99 4057.1561 8000
|
||||
1e-06 7700 12 337100.25 4286.6487 8000
|
||||
1e-06 7800 12 337436.07 4536.819 8000
|
||||
1e-06 7900 12 337576.23 4804.9572 8000
|
||||
1e-06 8000 12 337553.74 5088.3001 8000
|
||||
1e-06 8100 12 337412.69 5384.125 8000
|
||||
1e-06 8200 12 337266.12 5689.8034 8000
|
||||
1e-06 8300 12 337141.16 6002.815 8000
|
||||
1e-06 8400 12 336990.23 6320.7444 8000
|
||||
1e-06 8500 12 336832.35 6645.3584 8000
|
||||
1e-06 8600 12 336684.67 6980.6347 8000
|
||||
1e-06 8700 12 336479.86 7317.4769 8000
|
||||
1e-06 8800 12 336286.29 7653.1265 8000
|
||||
1e-06 8900 12 336134.3 7982.859 8000
|
||||
1e-06 9000 12 336043.31 8307.1796 8000
|
||||
1e-06 9100 12 336035 8626.669 8000
|
||||
1e-06 9200 12 336134.55 8942.2162 8000
|
||||
1e-06 9300 12 336370.73 9254.9724 8000
|
||||
1e-06 9400 12 336775.97 9566.1537 8000
|
||||
1e-06 9500 12 337386.26 9876.5005 8000
|
||||
1e-06 9600 12 338238.87 10185.038 8000
|
||||
1e-06 9700 12 339373.93 10490.42 8000
|
||||
1e-06 9800 12 340832.84 10792.816 8000
|
||||
1e-06 9900 12 342649.99 11091.69 8000
|
||||
1e-06 10000 12 344857.32 11386.232 8000
|
||||
1e-06 10100 12 347498.52 11676.525 8000
|
||||
1e-06 10200 12 350625.53 11966.038 8000
|
||||
1e-06 10300 12 354228.27 12250.382 8000
|
||||
1e-06 10400 12 358314.64 12529.915 8000
|
||||
1e-06 10500 12 362887.71 12806.586 8000
|
||||
1e-06 10600 12 367944.26 13083.935 8000
|
||||
1e-06 10700 12 373508.47 13375.901 8000
|
||||
1e-06 10800 12 379544.75 13682.748 8000
|
||||
1e-06 10900 12 385955.58 13992.431 8000
|
||||
1e-06 11000 12 392687 14307.793 8000
|
||||
1e-06 11100 12 399676.01 14631.631 8000
|
||||
1e-06 11200 12 406851.99 14966.316 8000
|
||||
1e-06 11300 12 414139.37 15312.299 8000
|
||||
1e-06 11400 12 421458.35 15668.76 8000
|
||||
1e-06 11500 12 428725.85 16034.567 8000
|
||||
1e-06 11600 12 435860.63 16408.01 8000
|
||||
1e-06 11700 12 442914.03 16784.22 8000
|
||||
1e-06 11800 12 449956.98 17165.7 8000
|
||||
1e-06 11900 12 456943.52 17548.894 8000
|
||||
1e-06 12000 12 463832.6 17927.761 8000
|
||||
1e-06 12100 12 470563.99 18302.718 8000
|
||||
1e-06 12200 12 477048.89 18678.218 8000
|
||||
1e-06 12300 12 483212.97 19059.367 8000
|
||||
1e-06 12400 12 489085.23 19458.596 8000
|
||||
1e-06 12500 12 494661.19 19885.306 8000
|
||||
1e-06 12600 12 499940 20344.66 8000
|
||||
1e-06 12700 12 504927.83 20838.53 8000
|
||||
1e-06 12800 12 509641.24 21366.554 8000
|
||||
1e-06 12900 12 514117.28 21934.019 8000
|
||||
1e-06 13000 12 518378.2 22538.416 8000
|
||||
1e-06 13100 12 522458.77 23167.62 8000
|
||||
1e-06 13200 12 525853.3 23780.032 8000
|
||||
1e-06 13300 12 528815.22 24345.078 8000
|
||||
1e-06 13400 12 531513.34 24883.702 8000
|
||||
1e-06 13500 12 534014.75 25400.482 8000
|
||||
1e-06 13600 12 536357.43 25891.923 8000
|
||||
1e-06 13700 12 538572.95 26355.972 8000
|
||||
1e-06 13800 12 540657.99 26795.836 8000
|
||||
1e-06 13900 12 542612.1 27223.435 8000
|
||||
1e-06 14000 12 544466.84 27647.413 8000
|
||||
1e-06 14100 12 546241.59 28080.229 8000
|
||||
1e-06 14200 12 547953.9 28538.741 8000
|
||||
1e-06 14300 12 549620.46 29043.928 8000
|
||||
1e-06 14400 12 551260.1 29617.65 8000
|
||||
1e-06 14500 12 552886.91 30280.697 8000
|
||||
1e-06 14600 12 554517.93 31050.292 8000
|
||||
1e-06 14700 12 556175.17 31938.659 8000
|
||||
1e-06 14800 12 557897.11 32951.814 8000
|
||||
1e-06 14900 12 559696.65 34092.387 8000
|
||||
1e-06 15000 12 561564.33 35360.561 8000
|
||||
1e-06 15100 12 563512.54 36749.828 8000
|
||||
1e-06 15200 12 565557.63 38246.838 8000
|
||||
1e-06 15300 12 567718.92 39832.256 8000
|
||||
1e-06 15400 12 569910.41 41477.599 8000
|
||||
1e-06 15500 12 572038.38 43132.458 8000
|
||||
1e-06 15600 12 573913.47 44763.446 8000
|
||||
1e-06 15700 12 575651.62 46334.905 8000
|
||||
1e-06 15800 12 577306.75 47812.828 8000
|
||||
1e-06 15900 12 578897.86 49166.374 8000
|
||||
1e-06 16000 12 580431.98 50370.863 8000
|
||||
1e-06 16100 12 581917.67 51410.025 8000
|
||||
1e-06 16200 12 583392.37 52290.363 8000
|
||||
1e-06 16300 12 584896.54 53001.616 8000
|
||||
1e-06 16400 12 586445.21 53535.481 8000
|
||||
1e-06 16500 12 588052.51 53896.917 8000
|
||||
1e-06 16600 12 589732.17 54102.867 8000
|
||||
1e-06 16700 12 591496.83 54180.423 8000
|
||||
1e-06 16800 12 593357.37 54163.728 8000
|
||||
1e-06 16900 12 595249.77 54088.894 8000
|
||||
1e-06 17000 12 597130.72 53987.792 8000
|
||||
1e-06 17100 12 598744.15 53852.584 8000
|
||||
1e-06 17200 12 600057.69 53662.064 8000
|
||||
1e-06 17300 12 601263.08 53505.031 8000
|
||||
1e-06 17400 12 602411.57 53452.104 8000
|
||||
1e-06 17500 12 603541.22 53553.609 8000
|
||||
1e-06 17600 12 604067.01 53875.668 8000
|
||||
1e-06 17700 12 602571.09 54490.575 8000
|
||||
1e-06 17800 12 600292.75 55434.526 8000
|
||||
1e-06 17900 12 597386.86 56736.273 8000
|
||||
1e-06 18000 12 593981.08 58424.745 8000
|
||||
1e-06 18100 12 590178.8 60527.06 8000
|
||||
1e-06 18200 12 586056.65 63073.313 8000
|
||||
1e-06 18300 12 581695.18 66084.237 8000
|
||||
1e-06 18400 12 577195.63 69560.379 8000
|
||||
1e-06 18500 12 572657.32 73490.56 8000
|
||||
1e-06 18600 12 568173.86 77853.568 8000
|
||||
1e-06 18700 12 563830.46 82617.321 8000
|
||||
1e-06 18800 12 559701.49 87738.316 8000
|
||||
1e-06 18900 12 555848.76 93162.955 8000
|
||||
1e-06 19000 12 552088.23 98803.436 8000
|
||||
1e-06 19100 12 548185.32 104427.42 8000
|
||||
1e-06 19200 12 544535.46 110064.18 8000
|
||||
1e-06 19300 12 541228.34 115757.05 8000
|
||||
1e-06 19400 12 538293.89 121467.69 8000
|
||||
1e-06 19500 12 535108.7 127127.41 8000
|
||||
1e-06 19600 12 531413.61 132495.98 8000
|
||||
1e-06 19700 12 527729.51 137678.56 8000
|
||||
1e-06 19800 12 524151.76 142754.02 8000
|
||||
1e-06 19900 12 520715.23 147730.68 8000
|
||||
1e-06 20000 12 517436.17 152621.73 8000
|
||||
1e-06 20100 12 514316.17 157423.95 8000
|
||||
1e-06 20200 12 511400.64 162074.69 8000
|
||||
1e-06 20300 12 508692.38 166497.97 8000
|
||||
1e-06 20400 12 506153.1 170617.84 8000
|
||||
1e-06 20500 12 503717.78 174351.25 8000
|
||||
1e-06 20600 12 501293.63 177615.72 8000
|
||||
1e-06 20700 12 498966.36 180365.82 8000
|
||||
1e-06 20800 12 496760.02 182555.39 8000
|
||||
1e-06 20900 12 494705.8 184132.07 8000
|
||||
1e-06 21000 12 492841.84 185052.2 8000
|
||||
1e-06 21100 12 491215.97 185288.72 8000
|
||||
1e-06 21200 12 489677.84 184786.05 8000
|
||||
1e-06 21300 12 488104.26 183535.77 8000
|
||||
1e-06 21400 12 486394.75 181560.76 8000
|
||||
1e-06 21500 12 484603.38 178874.58 8000
|
||||
1e-06 21600 12 482731.75 175610.89 8000
|
||||
1e-06 21700 12 480707.38 172071.04 8000
|
||||
1e-06 21800 12 478504.9 168244.44 8000
|
||||
1e-06 21900 12 476099.5 164130.08 8000
|
||||
1e-06 22000 12 473401.48 159927.13 8000
|
||||
1e-06 22100 12 470370.26 155762.08 8000
|
||||
1e-06 22200 12 467067.88 151634.35 8000
|
||||
1e-06 22300 12 463485.76 147589.77 8000
|
||||
1e-06 22400 12 459593.94 143696.49 8000
|
||||
1e-06 22500 12 455376.67 140035.23 8000
|
||||
1e-06 22600 12 450819.48 136692.31 8000
|
||||
1e-06 22700 12 445945.91 133704.47 8000
|
||||
1e-06 22800 12 440758.89 131179.35 8000
|
||||
1e-06 22900 12 435302.31 129342.22 8000
|
||||
1e-06 23000 12 429598.98 128282.87 8000
|
||||
1e-06 23100 12 423606.11 127995.47 8000
|
||||
1e-06 23200 12 417364.51 128494.32 8000
|
||||
1e-06 23300 12 410931.48 129772.21 8000
|
||||
1e-06 23400 12 404376.34 131791.95 8000
|
||||
1e-06 23500 12 397794.05 134484.8 8000
|
||||
1e-06 23600 12 390990.06 137778.07 8000
|
||||
1e-06 23700 12 384162.26 141638.59 8000
|
||||
1e-06 23800 12 377636.5 145932.03 8000
|
||||
1e-06 23900 12 371606.04 150514.72 8000
|
||||
1e-06 24000 12 366266.24 155257.47 8000
|
||||
1e-06 24100 12 361786.35 160026.32 8000
|
||||
1e-06 24200 12 358332.56 164701.26 8000
|
||||
1e-06 24300 12 356060.82 169171.06 8000
|
||||
1e-06 24400 12 355078.48 173360.16 8000
|
||||
1e-06 24500 12 355450.93 177217.02 8000
|
||||
1e-06 24600 12 357219.84 180708.91 8000
|
||||
1e-06 24700 12 360415.01 183807.52 8000
|
||||
1e-06 24800 12 365023.77 186489.43 8000
|
||||
1e-06 24900 12 371003.31 188744.64 8000
|
||||
1e-06 25000 12 377719.96 190508.83 8000
|
||||
1e-06 25100 12 385044.02 191723.21 8000
|
||||
1e-06 25200 12 392909.32 192416.99 8000
|
||||
1e-06 25300 12 401135.52 192645.59 8000
|
||||
1e-06 25400 12 409539.24 192477.65 8000
|
||||
1e-06 25500 12 417291.42 191761.92 8000
|
||||
1e-06 25600 12 424737.36 190597.14 8000
|
||||
1e-06 25700 12 431913.53 189106.01 8000
|
||||
1e-06 25800 12 438736.08 187391.23 8000
|
||||
1e-06 25900 12 445137.75 185551.39 8000
|
||||
1e-06 26000 12 451066.87 183681.98 8000
|
||||
1e-06 26100 12 456506.74 181876.3 8000
|
||||
1e-06 26200 12 461444.38 180210.36 8000
|
||||
1e-06 26300 12 465927.86 178746.53 8000
|
||||
1e-06 26400 12 470133.57 177568.71 8000
|
||||
1e-06 26500 12 474134.12 176672.99 8000
|
||||
1e-06 26600 12 477972.05 176033.42 8000
|
||||
1e-06 26700 12 481533.44 175580.73 8000
|
||||
1e-06 26800 12 484262.56 175093.24 8000
|
||||
1e-06 26900 12 486070.74 174178.51 8000
|
||||
1e-06 27000 12 487322.68 173184.75 8000
|
||||
1e-06 27100 12 488010.07 172084.41 8000
|
||||
1e-06 27200 12 488079.27 170808.69 8000
|
||||
1e-06 27300 12 487463.01 169291.88 8000
|
||||
1e-06 27400 12 486083.88 167484.29 8000
|
||||
1e-06 27500 12 483861.52 165357.96 8000
|
||||
1e-06 27600 12 480726.55 162915.35 8000
|
||||
1e-06 27700 12 476628.16 160197.08 8000
|
||||
1e-06 27800 12 471546.66 157277.97 8000
|
||||
1e-06 27900 12 465514.41 154256.68 8000
|
||||
1e-06 28000 12 458577.33 151265.67 8000
|
||||
1e-06 28100 12 450810.58 148472.95 8000
|
||||
1e-06 28200 12 442311.34 146058.64 8000
|
||||
1e-06 28300 12 433200.29 144179.21 8000
|
||||
1e-06 28400 12 423625.66 142953.04 8000
|
||||
1e-06 28500 12 413765.24 142450.35 8000
|
||||
1e-06 28600 12 403817.87 142689.67 8000
|
||||
1e-06 28700 12 393989.03 143646.16 8000
|
||||
1e-06 28800 12 384484.33 145259.76 8000
|
||||
1e-06 28900 12 375502.5 147428.86 8000
|
||||
1e-06 29000 12 367250.91 150041.97 8000
|
||||
1e-06 29100 12 359903.16 153002.45 8000
|
||||
1e-06 29200 12 353678.89 156213.09 8000
|
||||
1e-06 29300 12 348513.14 159524.58 8000
|
||||
1e-06 29400 12 344408.06 162793.23 8000
|
||||
1e-06 29500 12 341354.25 165860.66 8000
|
||||
1e-06 29600 12 339292.66 168560.48 8000
|
||||
1e-06 29700 12 338131.77 170723.76 8000
|
||||
1e-06 29800 12 337633.87 172131.92 8000
|
||||
1e-06 29900 12 337374.11 172433.2 8000
|
||||
1e-06 30000 12 337379.48 171680.35 8000
|
||||
1e-06 30100 12 337530.24 169927.53 8000
|
||||
1e-06 30200 12 337706.33 167168.98 8000
|
||||
1e-06 30300 12 337790.98 163426.76 8000
|
||||
1e-06 30400 12 337697.64 158781.65 8000
|
||||
1e-06 30500 12 337366.76 153367.47 8000
|
||||
1e-06 30600 12 336755.07 147361.71 8000
|
||||
1e-06 30700 12 335854.47 140976.25 8000
|
||||
1e-06 30800 12 334662.2 134438.92 8000
|
||||
1e-06 30900 12 333206.26 127982.95 8000
|
||||
1e-06 31000 12 331464.93 121911.39 8000
|
||||
1e-06 31100 12 329488.62 116351.57 8000
|
||||
1e-06 31200 12 327373.17 111369.57 8000
|
||||
1e-06 31300 12 325228.82 107014.37 8000
|
||||
1e-06 31400 12 323169.4 103330.69 8000
|
||||
1e-06 31500 12 321071.03 100385.5 8000
|
||||
1e-06 31600 12 319031.38 98193.648 8000
|
||||
1e-06 31700 12 317126.27 96712.557 8000
|
||||
1e-06 31800 12 315438.37 95876.196 8000
|
||||
1e-06 31900 12 313815.51 95565.683 8000
|
||||
1e-06 32000 12 312239.38 95585.612 8000
|
||||
1e-06 32100 12 310926.28 95828.27 8000
|
||||
1e-06 32200 12 309948.5 96173.311 8000
|
||||
1e-06 32300 12 309370.35 96442.454 8000
|
||||
1e-06 32400 12 309201.18 96472.304 8000
|
||||
1e-06 32500 12 309383.35 96140.953 8000
|
||||
1e-06 32600 12 309865.73 95349.932 8000
|
||||
1e-06 32700 12 310615.88 94029.061 8000
|
||||
1e-06 32800 12 311624.15 92145.895 8000
|
||||
1e-06 32900 12 312897.69 89717.564 8000
|
||||
1e-06 33000 12 314451.54 86812.433 8000
|
||||
1e-06 33100 12 316227.53 83544.302 8000
|
||||
1e-06 33200 12 318247.7 80051.39 8000
|
||||
1e-06 33300 12 320540.3 76478.862 8000
|
||||
1e-06 33400 12 323095.15 72955.915 8000
|
||||
1e-06 33500 12 325858.6 69576.683 8000
|
||||
1e-06 33600 12 328744.8 66391.967 8000
|
||||
1e-06 33700 12 331653.91 63413.798 8000
|
||||
1e-06 33800 12 334464.83 60630.152 8000
|
||||
1e-06 33900 12 337044.79 58019.718 8000
|
||||
1e-06 34000 12 339236.01 55565.231 8000
|
||||
1e-06 34100 12 340903.65 53265.034 8000
|
||||
1e-06 34200 12 341925.23 51135.512 8000
|
||||
1e-06 34300 12 342206.93 49222.627 8000
|
||||
1e-06 34400 12 341649.35 47586.207 8000
|
||||
1e-06 34500 12 340176.56 46291.105 8000
|
||||
1e-06 34600 12 337667.96 45393.826 8000
|
||||
1e-06 34700 12 333648.9 44922.723 8000
|
||||
1e-06 34800 12 328322.97 44898.764 8000
|
||||
1e-06 34900 12 321776.97 45316.954 8000
|
||||
1e-06 35000 12 314135.31 46151.059 8000
|
||||
1e-06 35100 12 305598.53 47348.476 8000
|
||||
1e-06 35200 12 296352.23 48877.862 8000
|
||||
1e-06 35300 12 286690.37 50727.291 8000
|
||||
1e-06 35400 12 276916.56 52890.03 8000
|
||||
1e-06 35500 12 267324.34 55346.515 8000
|
||||
1e-06 35600 12 258272.27 58117.818 8000
|
||||
1e-06 35700 12 250043.55 61209.498 8000
|
||||
1e-06 35800 12 242858.64 64607.799 8000
|
||||
1e-06 35900 12 236841.89 68268.869 8000
|
||||
1e-06 36000 12 232039.2 72109.967 8000
|
||||
1e-06 36100 12 228474.09 76010.069 8000
|
||||
1e-06 36200 12 226115.66 79808.944 8000
|
||||
1e-06 36300 12 224858.91 83318.088 8000
|
||||
1e-06 36400 12 224574.55 86340.123 8000
|
||||
1e-06 36500 12 225062.39 88691.698 8000
|
||||
1e-06 36600 12 226104.86 90211.829 8000
|
||||
1e-06 36700 12 227493.83 90797.861 8000
|
||||
1e-06 36800 12 229033.4 90446.128 8000
|
||||
1e-06 36900 12 230503.16 89238.368 8000
|
||||
1e-06 37000 12 231859.26 87294.45 8000
|
||||
1e-06 37100 12 233083.51 84767.219 8000
|
||||
1e-06 37200 12 234235.94 81827.155 8000
|
||||
1e-06 37300 12 235402.6 78655.588 8000
|
||||
1e-06 37400 12 236702.37 75432.209 8000
|
||||
1e-06 37500 12 238271.62 72343.239 8000
|
||||
1e-06 37600 12 240191.8 69493.919 8000
|
||||
1e-06 37700 12 242533.8 66949.307 8000
|
||||
1e-06 37800 12 245357.31 64751.161 8000
|
||||
1e-06 37900 12 248707.62 62935.998 8000
|
||||
1e-06 38000 12 252613.72 61551.838 8000
|
||||
1e-06 38100 12 257052.41 60672.572 8000
|
||||
1e-06 38200 12 261959.48 60392.157 8000
|
||||
1e-06 38300 12 267252.31 60809.22 8000
|
||||
1e-06 38400 12 272813.05 62005.004 8000
|
||||
1e-06 38500 12 278498.77 64020.387 8000
|
||||
1e-06 38600 12 284150.51 66835.207 8000
|
||||
1e-06 38700 12 289604.09 70354.609 8000
|
||||
1e-06 38800 12 294696.3 74392.688 8000
|
||||
1e-06 38900 12 299233.72 78587.64 8000
|
||||
1e-06 39000 12 303148.91 82674.175 8000
|
||||
1e-06 39100 12 306708.36 86536.948 8000
|
||||
1e-06 39200 12 309600.62 89862.067 8000
|
||||
1e-06 39300 12 311700.43 92456.711 8000
|
||||
1e-06 39400 12 312846.09 94218.029 8000
|
||||
1e-06 39500 12 312996.55 95123.249 8000
|
||||
1e-06 39600 12 311853.31 95204.167 8000
|
||||
1e-06 39700 12 309573.91 94589.061 8000
|
||||
1e-06 39800 12 306120.98 93445.743 8000
|
||||
1e-06 39900 12 301697.58 91905.478 8000
|
||||
1e-06 40000 12 296465.51 90172.857 8000
|
||||
1e-06 40100 12 290548.45 88402.41 8000
|
||||
1e-06 40200 12 284112.93 86721.642 8000
|
||||
1e-06 40300 12 277419.21 85394.11 8000
|
||||
1e-06 40400 12 270601.67 84327.103 8000
|
||||
1e-06 40500 12 263782.18 83363.209 8000
|
||||
1e-06 40600 12 257075.79 82350.637 8000
|
||||
1e-06 40700 12 250587.81 81169.87 8000
|
||||
1e-06 40800 12 244408.86 79765.108 8000
|
||||
1e-06 40900 12 238613.12 78159.356 8000
|
||||
1e-06 41000 12 233263.11 76444.561 8000
|
||||
1e-06 41100 12 228410.45 74765.108 8000
|
||||
1e-06 41200 12 224097.82 73288.059 8000
|
||||
1e-06 41300 12 220360.61 72170.137 8000
|
||||
1e-06 41400 12 217228.06 71527.798 8000
|
||||
1e-06 41500 12 214724.04 71415.43 8000
|
||||
1e-06 41600 12 212866.32 71815.969 8000
|
||||
1e-06 41700 12 211661 72645.932 8000
|
||||
1e-06 41800 12 211103.8 73762.785 8000
|
||||
1e-06 41900 12 211177.1 74986.705 8000
|
||||
1e-06 42000 12 211607.62 76028.195 8000
|
||||
1e-06 42100 12 212363.62 76700.039 8000
|
||||
1e-06 42200 12 213529.03 76938.547 8000
|
||||
1e-06 42300 12 215008.35 76693.739 8000
|
||||
1e-06 42400 12 216674.6 75984.606 8000
|
||||
1e-06 42500 12 218453.89 74873.786 8000
|
||||
1e-06 42600 12 220270.22 73459.542 8000
|
||||
1e-06 42700 12 222044.1 71860.203 8000
|
||||
1e-06 42800 12 223693.34 70197.611 8000
|
||||
1e-06 42900 12 225131.14 68583.075 8000
|
||||
1e-06 43000 12 226264.5 67108.382 8000
|
||||
1e-06 43100 12 227001.96 65842.14 8000
|
||||
1e-06 43200 12 227259.44 64830.806 8000
|
||||
1e-06 43300 12 226966.5 64102.73 8000
|
||||
1e-06 43400 12 226072.23 63673.107 8000
|
||||
1e-06 43500 12 224550.01 63547.892 8000
|
||||
1e-06 43600 12 222400.27 63725.546 8000
|
||||
1e-06 43700 12 219649.08 64198.122 8000
|
||||
1e-06 43800 12 216345.77 64940.248 8000
|
||||
1e-06 43900 12 212561.67 65898.806 8000
|
||||
1e-06 44000 12 208386.13 66994.934 8000
|
||||
1e-06 44100 12 203921.52 68131.378 8000
|
||||
1e-06 44200 12 199278.14 69204.386 8000
|
||||
1e-06 44300 12 194569.44 70118.481 8000
|
||||
1e-06 44400 12 189909.06 70810.594 8000
|
||||
1e-06 44500 12 185407.95 71268.155 8000
|
||||
1e-06 44600 12 181166.51 71493.826 8000
|
||||
1e-06 44700 12 177276.76 71524.448 8000
|
||||
1e-06 44800 12 173823.45 71423.226 8000
|
||||
1e-06 44900 12 170886.41 71262.132 8000
|
||||
1e-06 45000 12 168528.37 71107.616 8000
|
||||
1e-06 45100 12 166817.96 70991.562 8000
|
||||
1e-06 45200 12 165820.31 70920.666 8000
|
||||
1e-06 45300 12 165574.99 70863.13 8000
|
||||
1e-06 45400 12 166019.37 70710.029 8000
|
||||
1e-06 45500 12 167147.87 70350.412 8000
|
||||
1e-06 45600 12 169082.77 69657.821 8000
|
||||
1e-06 45700 12 171945.43 68520.345 8000
|
||||
1e-06 45800 12 175909.9 66883.643 8000
|
||||
1e-06 45900 12 181195.22 64747.392 8000
|
||||
1e-06 46000 12 188023.1 62178.63 8000
|
||||
1e-06 46100 12 196442.27 59308.946 8000
|
||||
1e-06 46200 12 206276.92 56311.64 8000
|
||||
1e-06 46300 12 217187.2 53375.161 8000
|
||||
1e-06 46400 12 228713.53 50677.575 8000
|
||||
1e-06 46500 12 240278.4 48364.725 8000
|
||||
1e-06 46600 12 251273.01 46535.827 8000
|
||||
1e-06 46700 12 261407.3 45239.704 8000
|
||||
1e-06 46800 12 270264.36 44479.416 8000
|
||||
1e-06 46900 12 277578.87 44223.038 8000
|
||||
1e-06 47000 12 283258 44417.235 8000
|
||||
1e-06 47100 12 287156.44 45000.19 8000
|
||||
1e-06 47200 12 289242.87 45911.176 8000
|
||||
1e-06 47300 12 289597.36 47095.056 8000
|
||||
1e-06 47400 12 288380.97 48501.691 8000
|
||||
1e-06 47500 12 285805.13 50081.427 8000
|
||||
1e-06 47600 12 282130.22 51780.572 8000
|
||||
1e-06 47700 12 277128.82 53385.936 8000
|
||||
1e-06 47800 12 271407.61 54873.773 8000
|
||||
1e-06 47900 12 265556.17 56217.287 8000
|
||||
1e-06 48000 12 260082.32 57338.782 8000
|
||||
1e-06 48100 12 255399.15 58166.789 8000
|
||||
1e-06 48200 12 251785.89 58653.934 8000
|
||||
1e-06 48300 12 249277.86 58789.891 8000
|
||||
1e-06 48400 12 247494.11 58609.44 8000
|
||||
1e-06 48500 12 245660.12 58192.865 8000
|
||||
1e-06 48600 12 242968.44 57656.856 8000
|
||||
1e-06 48700 12 238968.69 57140.878 8000
|
||||
1e-06 48800 12 233565.17 56788.953 8000
|
||||
1e-06 48900 12 227411.99 56720.334 8000
|
||||
1e-06 49000 12 221053.64 57003.014 8000
|
||||
1e-06 49100 12 215153.96 57629.419 8000
|
||||
1e-06 49200 12 210402.16 58574.859 8000
|
||||
1e-06 49300 12 207216.41 59750.238 8000
|
||||
1e-06 49400 12 205860.43 61020.818 8000
|
||||
1e-06 49500 12 206382.26 62237.849 8000
|
||||
1e-06 49600 12 208600.44 63264.958 8000
|
||||
1e-06 49700 12 212280.2 63999.734 8000
|
||||
1e-06 49800 12 217167.6 64388.533 8000
|
||||
1e-06 49900 12 223002.61 64430.977 8000
|
||||
Loop time of 0.997677 on 1 procs for 49900 steps with 12 atoms
|
||||
|
||||
99.2% CPU use with 1 MPI tasks x no OpenMP threads
|
||||
|
||||
MPI task timing breakdown:
|
||||
Section | min time | avg time | max time |%varavg| %total
|
||||
---------------------------------------------------------------
|
||||
Pair | 0.24529 | 0.24529 | 0.24529 | 0.0 | 24.59
|
||||
Neigh | 0 | 0 | 0 | 0.0 | 0.00
|
||||
Comm | 0.0019929 | 0.0019929 | 0.0019929 | 0.0 | 0.20
|
||||
Output | 0.0024977 | 0.0024977 | 0.0024977 | 0.0 | 0.25
|
||||
Modify | 0.74056 | 0.74056 | 0.74056 | 0.0 | 74.23
|
||||
Other | | 0.007341 | | | 0.74
|
||||
|
||||
Nlocal: 12 ave 12 max 12 min
|
||||
Histogram: 1 0 0 0 0 0 0 0 0 0
|
||||
Nghost: 0 ave 0 max 0 min
|
||||
Histogram: 1 0 0 0 0 0 0 0 0 0
|
||||
Neighs: 66 ave 66 max 66 min
|
||||
Histogram: 1 0 0 0 0 0 0 0 0 0
|
||||
|
||||
Total # of neighbors = 66
|
||||
Ave neighs/atom = 5.5
|
||||
Neighbor list builds = 0
|
||||
Dangerous builds = 0
|
||||
Total wall time: 0:00:01
|
||||
Reference in New Issue
Block a user