Merge branch 'master' into fix-active-rebase-5
This commit is contained in:
Pierre de Buyl
@ -32,3 +32,4 @@ fix_modify 2 energy yes
|
||||
thermo 1
|
||||
run 3
|
||||
|
||||
message quit
|
||||
|
||||
@ -101,6 +101,7 @@ prd: parallel replica dynamics of vacancy diffusion in bulk Si
|
||||
python: use of PYTHON package to invoke Python code from input script
|
||||
qeq: use of QEQ package for charge equilibration
|
||||
reax: RDX and TATB and several other models using ReaxFF
|
||||
rerun: use of rerun and read_dump commands
|
||||
rigid: rigid bodies modeled as independent or coupled
|
||||
shear: sideways shear applied to 2d solid, with and without a void
|
||||
snap: examples for using several bundled SNAP potentials
|
||||
@ -111,6 +112,7 @@ tad: temperature-accelerated dynamics of vacancy diffusion in bulk Si
|
||||
threebody: regression test input for a variety of manybody potentials
|
||||
vashishta: models using the Vashishta potential
|
||||
voronoi: Voronoi tesselation via compute voronoi/atom command
|
||||
wall: use of reflective walls with different stochastic models
|
||||
|
||||
Here is how you might run and visualize one of the sample problems:
|
||||
|
||||
@ -164,6 +166,9 @@ The MC directory has an example script for using LAMMPS as an
|
||||
energy-evaluation engine in a iterative Monte Carlo energy-relaxation
|
||||
loop.
|
||||
|
||||
The TIP4P directory has an example for testing forces computed on a
|
||||
GPU.
|
||||
|
||||
The UNITS directory contains examples of input scripts modeling the
|
||||
same Lennard-Jones liquid model, written in 3 different unit systems:
|
||||
lj, real, and metal. So that you can see how to scale/unscale input
|
||||
|
||||
1
examples/USER/misc/cauchy/NiAlH_jea.eam.alloy
Symbolic link
1
examples/USER/misc/cauchy/NiAlH_jea.eam.alloy
Symbolic link
@ -0,0 +1 @@
|
||||
../../../../potentials/NiAlH_jea.eam.alloy
|
||||
10
examples/USER/misc/cauchy/README
Normal file
10
examples/USER/misc/cauchy/README
Normal file
@ -0,0 +1,10 @@
|
||||
Run this example by executing:
|
||||
|
||||
% lmp -in in.cauchystat
|
||||
|
||||
Note that this example use an EAM potential, and therefore must be
|
||||
run with a LAMMPS executable built with the MANYBODY package.
|
||||
|
||||
The first cauchystat fix equilibrates the temperature at zero stress,
|
||||
the second fix applies a shear stress. Output in avg.txt shows
|
||||
convergence to correct values.
|
||||
68
examples/USER/misc/cauchy/in.cauchystat
Normal file
68
examples/USER/misc/cauchy/in.cauchystat
Normal file
@ -0,0 +1,68 @@
|
||||
units metal
|
||||
atom_style atomic
|
||||
atom_modify map array
|
||||
|
||||
# Box and atom positions:
|
||||
boundary p p p
|
||||
|
||||
# Defining lattice and creating simulation
|
||||
# box with atoms inside
|
||||
lattice fcc 4.05
|
||||
region simbox prism 0 5 0 5 0 5 0 0 0 units lattice
|
||||
create_box 2 simbox
|
||||
create_atoms 2 box
|
||||
|
||||
# Atomic mass:
|
||||
mass 1 58.69
|
||||
mass 2 26.98154
|
||||
|
||||
# Potential, Al fcc crystal
|
||||
pair_style eam/alloy
|
||||
pair_coeff * * NiAlH_jea.eam.alloy Ni Al
|
||||
neigh_modify delay 5
|
||||
|
||||
thermo 100
|
||||
thermo_style custom step temp pxx pyy pzz pxy pxz pyz
|
||||
compute cna all cna/atom 2.8
|
||||
|
||||
fix 1 all npt/cauchy temp 600.0 600.0 1.0 &
|
||||
x 0.0 0.0 0.1 &
|
||||
y 0.0 0.0 0.1 &
|
||||
z 0.0 0.0 0.1 &
|
||||
couple none alpha 0.001 continue no
|
||||
|
||||
# dump 1 all cfg 1000 test*.cfg mass type xs ys zs type c_cna
|
||||
|
||||
timestep 0.002
|
||||
|
||||
variable px equal pxx
|
||||
variable py equal pyy
|
||||
variable pz equal pzz
|
||||
variable sxy equal pxy
|
||||
variable sxz equal pxz
|
||||
variable syz equal pyz
|
||||
variable t equal temp
|
||||
|
||||
fix avg all ave/time 1 100 100 v_t v_px v_py v_pz v_sxy v_sxz v_syz file avg.txt
|
||||
|
||||
variable lx equal lx
|
||||
variable ly equal ly
|
||||
variable lz equal ly
|
||||
variable xy equal xy
|
||||
variable xz equal xz
|
||||
variable yz equal yz
|
||||
|
||||
fix box all ave/time 1 100 100 v_lx v_ly v_lz v_xy v_xz v_yz file box.txt
|
||||
|
||||
velocity all create 1200 4928459 rot yes dist gaussian
|
||||
|
||||
run 1000
|
||||
|
||||
fix 1 all npt/cauchy temp 600.0 600.0 1.0 &
|
||||
x 0.0 0.0 0.1 &
|
||||
y 0.0 0.0 0.1 &
|
||||
z 0.0 0.0 0.1 &
|
||||
xy -10000.0 -10000.0 0.1 &
|
||||
couple none alpha 0.001 continue yes
|
||||
|
||||
run 1000
|
||||
172
examples/USER/misc/cauchy/log.9Jan2020.cauchystat.g++.1
Normal file
172
examples/USER/misc/cauchy/log.9Jan2020.cauchystat.g++.1
Normal file
@ -0,0 +1,172 @@
|
||||
LAMMPS (09 Jan 2020)
|
||||
OMP_NUM_THREADS environment is not set. Defaulting to 1 thread. (src/comm.cpp:93)
|
||||
using 1 OpenMP thread(s) per MPI task
|
||||
units metal
|
||||
atom_style atomic
|
||||
atom_modify map array
|
||||
|
||||
# Box and atom positions:
|
||||
boundary p p p
|
||||
|
||||
# Defining lattice and creating simulation
|
||||
# box with atoms inside
|
||||
lattice fcc 4.05
|
||||
Lattice spacing in x,y,z = 4.05 4.05 4.05
|
||||
region simbox prism 0 5 0 5 0 5 0 0 0 units lattice
|
||||
create_box 2 simbox
|
||||
Created triclinic box = (0 0 0) to (20.25 20.25 20.25) with tilt (0 0 0)
|
||||
1 by 1 by 1 MPI processor grid
|
||||
create_atoms 2 box
|
||||
Created 500 atoms
|
||||
create_atoms CPU = 0.000987053 secs
|
||||
|
||||
# Atomic mass:
|
||||
mass 1 58.69
|
||||
mass 2 26.98154
|
||||
|
||||
# Potential, Al fcc crystal
|
||||
pair_style eam/alloy
|
||||
pair_coeff * * NiAlH_jea.eam.alloy Ni Al
|
||||
Reading potential file NiAlH_jea.eam.alloy with DATE: 2007-11-30
|
||||
neigh_modify delay 5
|
||||
|
||||
thermo 100
|
||||
thermo_style custom step temp pxx pyy pzz pxy pxz pyz
|
||||
compute cna all cna/atom 2.8
|
||||
|
||||
fix 1 all npt/cauchy temp 600.0 600.0 1.0 x 0.0 0.0 0.1 y 0.0 0.0 0.1 z 0.0 0.0 0.1 couple none alpha 0.001 continue no
|
||||
Using fix npt/cauchy with alpha=0.001000
|
||||
this is NOT a continuation run
|
||||
|
||||
# dump 1 all cfg 1000 test*.cfg mass type xs ys zs type c_cna
|
||||
|
||||
timestep 0.002
|
||||
|
||||
variable px equal pxx
|
||||
variable py equal pyy
|
||||
variable pz equal pzz
|
||||
variable sxy equal pxy
|
||||
variable sxz equal pxz
|
||||
variable syz equal pyz
|
||||
variable t equal temp
|
||||
|
||||
fix avg all ave/time 1 100 100 v_t v_px v_py v_pz v_sxy v_sxz v_syz file avg.txt
|
||||
|
||||
variable lx equal lx
|
||||
variable ly equal ly
|
||||
variable lz equal ly
|
||||
variable xy equal xy
|
||||
variable xz equal xz
|
||||
variable yz equal yz
|
||||
|
||||
fix box all ave/time 1 100 100 v_lx v_ly v_lz v_xy v_xz v_yz file box.txt
|
||||
|
||||
velocity all create 1200 4928459 rot yes dist gaussian
|
||||
|
||||
run 1000
|
||||
Neighbor list info ...
|
||||
update every 1 steps, delay 5 steps, check yes
|
||||
max neighbors/atom: 2000, page size: 100000
|
||||
master list distance cutoff = 7.65
|
||||
ghost atom cutoff = 7.65
|
||||
binsize = 3.825, bins = 6 6 6
|
||||
2 neighbor lists, perpetual/occasional/extra = 1 1 0
|
||||
(1) pair eam/alloy, perpetual
|
||||
attributes: half, newton on
|
||||
pair build: half/bin/newton/tri
|
||||
stencil: half/bin/3d/newton/tri
|
||||
bin: standard
|
||||
(2) compute cna/atom, occasional
|
||||
attributes: full, newton on
|
||||
pair build: full/bin/atomonly
|
||||
stencil: full/bin/3d
|
||||
bin: standard
|
||||
Per MPI rank memory allocation (min/avg/max) = 4.04 | 4.04 | 4.04 Mbytes
|
||||
Step Temp Pxx Pyy Pzz Pxy Pxz Pyz
|
||||
0 1200 9859.2374 9729.7389 10279.526 -110.10907 -391.60768 295.10918
|
||||
100 461.95579 11262.405 9918.4702 7373.1896 1389.9833 -165.54737 -128.04989
|
||||
200 452.7497 4758.0631 6285.2022 9593.9725 389.15901 835.71435 -1853.9679
|
||||
300 451.50974 7980.6036 7524.3514 9584.5276 297.33672 -154.88768 -1927.573
|
||||
400 461.52812 5074.9544 4877.0864 2689.9029 389.66084 224.44814 563.12739
|
||||
500 458.17416 7672.6668 5358.5073 4670.0236 -1251.047 1175.8268 -373.96822
|
||||
600 461.28593 3629.8562 7265.1611 6970.1746 523.3139 1295.8252 -121.17116
|
||||
700 466.86592 5224.2421 4121.434 4368.4226 230.85768 -65.765274 -1271.8354
|
||||
800 491.38828 -233.79818 2799.6028 5023.998 919.08469 -411.66796 422.33219
|
||||
900 473.16465 6486.5426 4028.6955 2503.9771 451.96928 1309.8322 -557.83472
|
||||
1000 472.85932 4303.6923 4674.969 5268.2263 94.551286 1425.2222 -1352.0883
|
||||
Loop time of 1.24705 on 1 procs for 1000 steps with 500 atoms
|
||||
|
||||
Performance: 138.567 ns/day, 0.173 hours/ns, 801.892 timesteps/s
|
||||
94.0% CPU use with 1 MPI tasks x 1 OpenMP threads
|
||||
|
||||
MPI task timing breakdown:
|
||||
Section | min time | avg time | max time |%varavg| %total
|
||||
---------------------------------------------------------------
|
||||
Pair | 1.112 | 1.112 | 1.112 | 0.0 | 89.17
|
||||
Neigh | 0.063329 | 0.063329 | 0.063329 | 0.0 | 5.08
|
||||
Comm | 0.01994 | 0.01994 | 0.01994 | 0.0 | 1.60
|
||||
Output | 0.0014246 | 0.0014246 | 0.0014246 | 0.0 | 0.11
|
||||
Modify | 0.045429 | 0.045429 | 0.045429 | 0.0 | 3.64
|
||||
Other | | 0.004881 | | | 0.39
|
||||
|
||||
Nlocal: 500 ave 500 max 500 min
|
||||
Histogram: 1 0 0 0 0 0 0 0 0 0
|
||||
Nghost: 2017 ave 2017 max 2017 min
|
||||
Histogram: 1 0 0 0 0 0 0 0 0 0
|
||||
Neighs: 24689 ave 24689 max 24689 min
|
||||
Histogram: 1 0 0 0 0 0 0 0 0 0
|
||||
FullNghs: 0 ave 0 max 0 min
|
||||
Histogram: 1 0 0 0 0 0 0 0 0 0
|
||||
|
||||
Total # of neighbors = 24689
|
||||
Ave neighs/atom = 49.378
|
||||
Neighbor list builds = 34
|
||||
Dangerous builds = 0
|
||||
|
||||
fix 1 all npt/cauchy temp 600.0 600.0 1.0 x 0.0 0.0 0.1 y 0.0 0.0 0.1 z 0.0 0.0 0.1 xy -10000.0 -10000.0 0.1 couple none alpha 0.001 continue yes
|
||||
Using fix npt/cauchy with alpha=0.001000
|
||||
this is a continuation run
|
||||
|
||||
run 1000
|
||||
Per MPI rank memory allocation (min/avg/max) = 4.056 | 4.056 | 4.056 Mbytes
|
||||
Step Temp Pxx Pyy Pzz Pxy Pxz Pyz
|
||||
1000 472.85932 4303.6923 4674.969 5268.2263 94.551286 1425.2222 -1352.0883
|
||||
1100 471.04772 5593.1614 5874.9867 3608.9922 -1861.938 459.86813 -813.36882
|
||||
1200 473.34727 2337.4765 2050.4694 4330.2198 -3590.2198 -1285.2197 748.05137
|
||||
1300 465.46145 4909.5722 2880.9183 4995.0091 -2860.6934 -895.40937 -382.07531
|
||||
1400 508.53262 92.57534 3722.1136 557.50974 -3121.7615 349.6147 194.5089
|
||||
1500 498.34579 -5755.2352 -3798.1466 -1445.2047 -3218.0887 1733.9103 -555.96371
|
||||
1600 546.45882 -257.80132 407.73403 -39.803803 -3578.1137 1438.3526 -1710.3139
|
||||
1700 570.72785 -2951.9658 -622.89945 1138.4113 -4573.7982 -984.65235 2906.3144
|
||||
1800 650.75622 6086.1524 1111.2919 1726.5115 -3504.716 1140.9767 414.81284
|
||||
1900 690.32264 2763.2044 -609.41535 289.85307 -3788.8761 -1306.8569 760.00116
|
||||
2000 724.01451 -675.72484 522.04263 -468.58167 -6603.3906 -1712.7317 47.61212
|
||||
Loop time of 1.27211 on 1 procs for 1000 steps with 500 atoms
|
||||
|
||||
Performance: 135.837 ns/day, 0.177 hours/ns, 786.093 timesteps/s
|
||||
93.9% CPU use with 1 MPI tasks x 1 OpenMP threads
|
||||
|
||||
MPI task timing breakdown:
|
||||
Section | min time | avg time | max time |%varavg| %total
|
||||
---------------------------------------------------------------
|
||||
Pair | 1.0529 | 1.0529 | 1.0529 | 0.0 | 82.77
|
||||
Neigh | 0.13671 | 0.13671 | 0.13671 | 0.0 | 10.75
|
||||
Comm | 0.018747 | 0.018747 | 0.018747 | 0.0 | 1.47
|
||||
Output | 0.00075722 | 0.00075722 | 0.00075722 | 0.0 | 0.06
|
||||
Modify | 0.057984 | 0.057984 | 0.057984 | 0.0 | 4.56
|
||||
Other | | 0.00499 | | | 0.39
|
||||
|
||||
Nlocal: 500 ave 500 max 500 min
|
||||
Histogram: 1 0 0 0 0 0 0 0 0 0
|
||||
Nghost: 2040 ave 2040 max 2040 min
|
||||
Histogram: 1 0 0 0 0 0 0 0 0 0
|
||||
Neighs: 23757 ave 23757 max 23757 min
|
||||
Histogram: 1 0 0 0 0 0 0 0 0 0
|
||||
FullNghs: 0 ave 0 max 0 min
|
||||
Histogram: 1 0 0 0 0 0 0 0 0 0
|
||||
|
||||
Total # of neighbors = 23757
|
||||
Ave neighs/atom = 47.514
|
||||
Neighbor list builds = 78
|
||||
Dangerous builds = 0
|
||||
Total wall time: 0:00:02
|
||||
1
examples/USER/misc/mesocnt/C_10_10.mesocnt
Symbolic link
1
examples/USER/misc/mesocnt/C_10_10.mesocnt
Symbolic link
@ -0,0 +1 @@
|
||||
../../../../potentials/C_10_10.mesocnt
|
||||
1521
examples/USER/misc/mesocnt/cnt.data
Normal file
1521
examples/USER/misc/mesocnt/cnt.data
Normal file
File diff suppressed because it is too large
Load Diff
38
examples/USER/misc/mesocnt/in.cnt
Normal file
38
examples/USER/misc/mesocnt/in.cnt
Normal file
@ -0,0 +1,38 @@
|
||||
#Initialisation
|
||||
|
||||
units nano
|
||||
dimension 3
|
||||
boundary p p p
|
||||
atom_style full
|
||||
comm_modify cutoff 11.0
|
||||
neighbor 7.80 bin
|
||||
newton on
|
||||
|
||||
#Read data
|
||||
|
||||
read_data cnt.data
|
||||
replicate 1 2 2
|
||||
|
||||
#Force field
|
||||
|
||||
bond_style harmonic
|
||||
bond_coeff 1 268896.77 2.0
|
||||
|
||||
angle_style harmonic
|
||||
angle_coeff 1 46562.17 180.0
|
||||
|
||||
pair_style mesocnt
|
||||
pair_coeff * * C_10_10.mesocnt
|
||||
|
||||
#Output
|
||||
|
||||
thermo 1000
|
||||
dump xyz all xyz 1000 cnt.xyz
|
||||
|
||||
#Simulation setup
|
||||
|
||||
timestep 1.0e-05
|
||||
|
||||
#Nose-Hoover thermostat
|
||||
fix nvt all nvt temp 300 300 0.001
|
||||
run 10000
|
||||
126
examples/USER/misc/mesocnt/log.9Jan20.cnt.g++.1
Normal file
126
examples/USER/misc/mesocnt/log.9Jan20.cnt.g++.1
Normal file
@ -0,0 +1,126 @@
|
||||
LAMMPS (09 Jan 2020)
|
||||
#Initialisation
|
||||
|
||||
units nano
|
||||
dimension 3
|
||||
boundary p p p
|
||||
atom_style full
|
||||
comm_modify cutoff 11.0
|
||||
neighbor 7.80 bin
|
||||
newton on
|
||||
|
||||
#Read data
|
||||
|
||||
read_data cnt.data
|
||||
orthogonal box = (0 0 0) to (600 600 60)
|
||||
1 by 1 by 1 MPI processor grid
|
||||
reading atoms ...
|
||||
500 atoms
|
||||
scanning bonds ...
|
||||
1 = max bonds/atom
|
||||
scanning angles ...
|
||||
1 = max angles/atom
|
||||
reading bonds ...
|
||||
498 bonds
|
||||
reading angles ...
|
||||
496 angles
|
||||
2 = max # of 1-2 neighbors
|
||||
2 = max # of 1-3 neighbors
|
||||
4 = max # of 1-4 neighbors
|
||||
6 = max # of special neighbors
|
||||
special bonds CPU = 0.000180006 secs
|
||||
read_data CPU = 0.00125766 secs
|
||||
replicate 1 2 2
|
||||
orthogonal box = (0 0 0) to (600 1200 120)
|
||||
1 by 1 by 1 MPI processor grid
|
||||
2000 atoms
|
||||
1992 bonds
|
||||
1984 angles
|
||||
2 = max # of 1-2 neighbors
|
||||
2 = max # of 1-3 neighbors
|
||||
4 = max # of 1-4 neighbors
|
||||
6 = max # of special neighbors
|
||||
special bonds CPU = 0.00054121 secs
|
||||
replicate CPU = 0.000902414 secs
|
||||
|
||||
#Force field
|
||||
|
||||
bond_style harmonic
|
||||
bond_coeff 1 268896.77 2.0
|
||||
|
||||
angle_style harmonic
|
||||
angle_coeff 1 46562.17 180.0
|
||||
|
||||
pair_style mesocnt
|
||||
pair_coeff * * 10_10.cnt
|
||||
Reading potential file 10_10.cnt with DATE: 2020-01-13
|
||||
|
||||
#Output
|
||||
|
||||
thermo 1000
|
||||
dump xyz all xyz 1000 cnt.xyz
|
||||
|
||||
#Simulation setup
|
||||
|
||||
timestep 1.0e-05
|
||||
|
||||
#Nose-Hoover thermostat
|
||||
fix nvt all nvt temp 300 300 0.001
|
||||
run 10000
|
||||
WARNING: Using a manybody potential with bonds/angles/dihedrals and special_bond exclusions (src/pair.cpp:226)
|
||||
Neighbor list info ...
|
||||
update every 1 steps, delay 10 steps, check yes
|
||||
max neighbors/atom: 2000, page size: 100000
|
||||
master list distance cutoff = 10.177
|
||||
ghost atom cutoff = 11
|
||||
binsize = 5.0885, bins = 118 236 24
|
||||
1 neighbor lists, perpetual/occasional/extra = 1 0 0
|
||||
(1) pair mesocnt, perpetual
|
||||
attributes: full, newton on
|
||||
pair build: full/bin
|
||||
stencil: full/bin/3d
|
||||
bin: standard
|
||||
Per MPI rank memory allocation (min/avg/max) = 11.21 | 11.21 | 11.21 Mbytes
|
||||
Step Temp E_pair E_mol TotEng Press
|
||||
0 0 -4632.0136 5.7939238e-17 -4632.0136 -0.00015032304
|
||||
1000 298.82235 -19950.274 13208.089 5628.7024 -0.0056205182
|
||||
2000 300.43933 -28320.212 11980.296 -3902.0877 -0.0045324757
|
||||
3000 300.4263 -36049.855 11338.405 -12274.161 -0.0018833539
|
||||
4000 299.13368 -43471.21 11926.882 -19160.553 -0.00043030866
|
||||
5000 293.77858 -50083.893 12334.927 -25586.884 -0.0015653738
|
||||
6000 296.4851 -56330.135 12325.63 -31730.376 -0.0012795986
|
||||
7000 298.20879 -62120.359 12582.297 -37192.574 -0.0013845796
|
||||
8000 299.45547 -67881.692 13058.926 -42425.669 -0.00021100885
|
||||
9000 301.82622 -73333.698 13598.257 -47240.197 -0.0006009197
|
||||
10000 307.16873 -78292.306 13818.929 -51756.96 -0.0005609903
|
||||
Loop time of 4.0316 on 1 procs for 10000 steps with 2000 atoms
|
||||
|
||||
Performance: 2143.072 ns/day, 0.011 hours/ns, 2480.408 timesteps/s
|
||||
99.9% CPU use with 1 MPI tasks x no OpenMP threads
|
||||
|
||||
MPI task timing breakdown:
|
||||
Section | min time | avg time | max time |%varavg| %total
|
||||
---------------------------------------------------------------
|
||||
Pair | 2.5955 | 2.5955 | 2.5955 | 0.0 | 64.38
|
||||
Bond | 1.1516 | 1.1516 | 1.1516 | 0.0 | 28.57
|
||||
Neigh | 0.001163 | 0.001163 | 0.001163 | 0.0 | 0.03
|
||||
Comm | 0.0019577 | 0.0019577 | 0.0019577 | 0.0 | 0.05
|
||||
Output | 0.020854 | 0.020854 | 0.020854 | 0.0 | 0.52
|
||||
Modify | 0.21637 | 0.21637 | 0.21637 | 0.0 | 5.37
|
||||
Other | | 0.04409 | | | 1.09
|
||||
|
||||
Nlocal: 2000 ave 2000 max 2000 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: 0 ave 0 max 0 min
|
||||
Histogram: 1 0 0 0 0 0 0 0 0 0
|
||||
FullNghs: 13320 ave 13320 max 13320 min
|
||||
Histogram: 1 0 0 0 0 0 0 0 0 0
|
||||
|
||||
Total # of neighbors = 13320
|
||||
Ave neighs/atom = 6.66
|
||||
Ave special neighs/atom = 5.952
|
||||
Neighbor list builds = 1
|
||||
Dangerous builds = 0
|
||||
Total wall time: 0:00:05
|
||||
126
examples/USER/misc/mesocnt/log.9Jan20.cnt.g++.4
Normal file
126
examples/USER/misc/mesocnt/log.9Jan20.cnt.g++.4
Normal file
@ -0,0 +1,126 @@
|
||||
LAMMPS (09 Jan 2020)
|
||||
#Initialisation
|
||||
|
||||
units nano
|
||||
dimension 3
|
||||
boundary p p p
|
||||
atom_style full
|
||||
comm_modify cutoff 11.0
|
||||
neighbor 7.80 bin
|
||||
newton on
|
||||
|
||||
#Read data
|
||||
|
||||
read_data cnt.data
|
||||
orthogonal box = (0 0 0) to (600 600 60)
|
||||
2 by 2 by 1 MPI processor grid
|
||||
reading atoms ...
|
||||
500 atoms
|
||||
scanning bonds ...
|
||||
1 = max bonds/atom
|
||||
scanning angles ...
|
||||
1 = max angles/atom
|
||||
reading bonds ...
|
||||
498 bonds
|
||||
reading angles ...
|
||||
496 angles
|
||||
2 = max # of 1-2 neighbors
|
||||
2 = max # of 1-3 neighbors
|
||||
4 = max # of 1-4 neighbors
|
||||
6 = max # of special neighbors
|
||||
special bonds CPU = 0.000354767 secs
|
||||
read_data CPU = 0.00286365 secs
|
||||
replicate 1 2 2
|
||||
orthogonal box = (0 0 0) to (600 1200 120)
|
||||
1 by 4 by 1 MPI processor grid
|
||||
2000 atoms
|
||||
1992 bonds
|
||||
1984 angles
|
||||
2 = max # of 1-2 neighbors
|
||||
2 = max # of 1-3 neighbors
|
||||
4 = max # of 1-4 neighbors
|
||||
6 = max # of special neighbors
|
||||
special bonds CPU = 0.00019598 secs
|
||||
replicate CPU = 0.00055337 secs
|
||||
|
||||
#Force field
|
||||
|
||||
bond_style harmonic
|
||||
bond_coeff 1 268896.77 2.0
|
||||
|
||||
angle_style harmonic
|
||||
angle_coeff 1 46562.17 180.0
|
||||
|
||||
pair_style mesocnt
|
||||
pair_coeff * * 10_10.cnt
|
||||
Reading potential file 10_10.cnt with DATE: 2020-01-13
|
||||
|
||||
#Output
|
||||
|
||||
thermo 1000
|
||||
dump xyz all xyz 1000 cnt.xyz
|
||||
|
||||
#Simulation setup
|
||||
|
||||
timestep 1.0e-05
|
||||
|
||||
#Nose-Hoover thermostat
|
||||
fix nvt all nvt temp 300 300 0.001
|
||||
run 10000
|
||||
WARNING: Using a manybody potential with bonds/angles/dihedrals and special_bond exclusions (src/pair.cpp:226)
|
||||
Neighbor list info ...
|
||||
update every 1 steps, delay 10 steps, check yes
|
||||
max neighbors/atom: 2000, page size: 100000
|
||||
master list distance cutoff = 10.177
|
||||
ghost atom cutoff = 11
|
||||
binsize = 5.0885, bins = 118 236 24
|
||||
1 neighbor lists, perpetual/occasional/extra = 1 0 0
|
||||
(1) pair mesocnt, perpetual
|
||||
attributes: full, newton on
|
||||
pair build: full/bin
|
||||
stencil: full/bin/3d
|
||||
bin: standard
|
||||
Per MPI rank memory allocation (min/avg/max) = 2.725 | 2.725 | 2.725 Mbytes
|
||||
Step Temp E_pair E_mol TotEng Press
|
||||
0 0 -4632.0136 5.7939238e-17 -4632.0136 -0.00015032304
|
||||
1000 298.82235 -19950.274 13208.089 5628.7024 -0.0056205182
|
||||
2000 300.43861 -28320.205 11980.287 -3902.1202 -0.0045324738
|
||||
3000 300.41076 -36049.308 11339.149 -12273.513 -0.0018848513
|
||||
4000 299.13326 -43471.424 11927.668 -19159.998 -0.00042845101
|
||||
5000 293.78857 -50083.216 12333.969 -25586.752 -0.0015664633
|
||||
6000 296.45482 -56329.621 12326.419 -31730.328 -0.0012773686
|
||||
7000 298.19097 -62119.086 12581.4 -37192.937 -0.0013862831
|
||||
8000 299.46424 -67880.989 13057.62 -42425.908 -0.00020874264
|
||||
9000 301.80677 -73332.208 13597.237 -47240.532 -0.00060074773
|
||||
10000 307.17104 -78292.912 13818.889 -51757.51 -0.00056148282
|
||||
Loop time of 1.23665 on 4 procs for 10000 steps with 2000 atoms
|
||||
|
||||
Performance: 6986.607 ns/day, 0.003 hours/ns, 8086.351 timesteps/s
|
||||
96.1% CPU use with 4 MPI tasks x no OpenMP threads
|
||||
|
||||
MPI task timing breakdown:
|
||||
Section | min time | avg time | max time |%varavg| %total
|
||||
---------------------------------------------------------------
|
||||
Pair | 0.66321 | 0.68439 | 0.71413 | 2.5 | 55.34
|
||||
Bond | 0.28561 | 0.29434 | 0.30976 | 1.7 | 23.80
|
||||
Neigh | 0.00043321 | 0.00043637 | 0.00043917 | 0.0 | 0.04
|
||||
Comm | 0.026656 | 0.05346 | 0.097228 | 12.7 | 4.32
|
||||
Output | 0.0070224 | 0.0073031 | 0.0081415 | 0.6 | 0.59
|
||||
Modify | 0.12769 | 0.15394 | 0.18743 | 6.5 | 12.45
|
||||
Other | | 0.04279 | | | 3.46
|
||||
|
||||
Nlocal: 500 ave 504 max 496 min
|
||||
Histogram: 2 0 0 0 0 0 0 0 0 2
|
||||
Nghost: 22 ave 24 max 20 min
|
||||
Histogram: 2 0 0 0 0 0 0 0 0 2
|
||||
Neighs: 0 ave 0 max 0 min
|
||||
Histogram: 4 0 0 0 0 0 0 0 0 0
|
||||
FullNghs: 3330 ave 3368 max 3292 min
|
||||
Histogram: 2 0 0 0 0 0 0 0 0 2
|
||||
|
||||
Total # of neighbors = 13320
|
||||
Ave neighs/atom = 6.66
|
||||
Ave special neighs/atom = 5.952
|
||||
Neighbor list builds = 1
|
||||
Dangerous builds = 0
|
||||
Total wall time: 0:00:02
|
||||
@ -1,184 +0,0 @@
|
||||
create_atoms 1 single 27.5 9.5 4
|
||||
create_atoms 1 single 16 9 4
|
||||
create_atoms 1 single 10 12 4
|
||||
create_atoms 1 single 31 44 4
|
||||
create_atoms 1 single 13 17 4
|
||||
create_atoms 1 single 8.5 28.5 4
|
||||
create_atoms 1 single 23 26 4
|
||||
create_atoms 1 single 38 27 4
|
||||
create_atoms 1 single 37.5 4.5 4
|
||||
create_atoms 1 single 41.5 47.5 4
|
||||
create_atoms 1 single 20.5 37.5 4
|
||||
create_atoms 1 single 5 8 4
|
||||
create_atoms 1 single 2.5 16.5 4
|
||||
create_atoms 1 single 38.5 45.5 4
|
||||
create_atoms 1 single 9 0 4
|
||||
create_atoms 1 single 39 32 4
|
||||
create_atoms 1 single 45.5 11.5 4
|
||||
create_atoms 1 single 40 0 4
|
||||
create_atoms 1 single 44.5 2.5 4
|
||||
create_atoms 1 single 4.5 44.5 4
|
||||
create_atoms 1 single 24.5 13.5 4
|
||||
create_atoms 1 single 47.5 23.5 4
|
||||
create_atoms 1 single 1 20 4
|
||||
create_atoms 1 single 38.5 31.5 4
|
||||
create_atoms 1 single 12.5 12.5 4
|
||||
create_atoms 1 single 2 27 4
|
||||
create_atoms 1 single 21 5 4
|
||||
create_atoms 1 single 47 12 4
|
||||
create_atoms 1 single 32.5 46.5 4
|
||||
create_atoms 1 single 9.5 40.5 4
|
||||
create_atoms 1 single 8.5 2.5 4
|
||||
create_atoms 1 single 41.5 22.5 4
|
||||
create_atoms 1 single 29 11 4
|
||||
create_atoms 1 single 3.5 3.5 4
|
||||
create_atoms 1 single 5 21 4
|
||||
create_atoms 1 single 46.5 31.5 4
|
||||
create_atoms 1 single 35 46 4
|
||||
create_atoms 1 single 40.5 41.5 4
|
||||
create_atoms 1 single 10 22 4
|
||||
create_atoms 1 single 43.5 14.5 4
|
||||
create_atoms 1 single 42 42 4
|
||||
create_atoms 1 single 4 26 4
|
||||
create_atoms 1 single 19 34 4
|
||||
create_atoms 1 single 33 9 4
|
||||
create_atoms 1 single 0.5 45.5 4
|
||||
create_atoms 1 single 30.5 32.5 4
|
||||
create_atoms 1 single 25.5 5.5 4
|
||||
create_atoms 1 single 47.5 39.5 4
|
||||
create_atoms 1 single 15 13 4
|
||||
create_atoms 1 single 21 21 4
|
||||
create_atoms 1 single 14 28 4
|
||||
create_atoms 1 single 9 34 4
|
||||
create_atoms 1 single 7 38 4
|
||||
create_atoms 1 single 11 35 4
|
||||
create_atoms 1 single 20.5 45.5 4
|
||||
create_atoms 1 single 30.5 31.5 4
|
||||
create_atoms 1 single 32.5 2.5 4
|
||||
create_atoms 1 single 21.5 3.5 4
|
||||
create_atoms 1 single 23 12 4
|
||||
create_atoms 1 single 4.5 33.5 4
|
||||
create_atoms 1 single 46 43 4
|
||||
create_atoms 1 single 42.5 45.5 4
|
||||
create_atoms 1 single 4.5 10.5 4
|
||||
create_atoms 1 single 33.5 15.5 4
|
||||
create_atoms 1 single 24 5 4
|
||||
create_atoms 1 single 13 16 4
|
||||
create_atoms 1 single 16.5 23.5 4
|
||||
create_atoms 1 single 45.5 28.5 4
|
||||
create_atoms 1 single 44.5 5.5 4
|
||||
create_atoms 1 single 27.5 46.5 4
|
||||
create_atoms 1 single 44.5 12.5 4
|
||||
create_atoms 1 single 12 41 4
|
||||
create_atoms 1 single 6 4 4
|
||||
create_atoms 1 single 31.5 10.5 4
|
||||
create_atoms 1 single 1 44 4
|
||||
create_atoms 1 single 31 4 4
|
||||
create_atoms 1 single 21 33 4
|
||||
create_atoms 1 single 3 33 4
|
||||
create_atoms 1 single 15 10 4
|
||||
create_atoms 1 single 28.5 22.5 4
|
||||
create_atoms 1 single 43 1 4
|
||||
create_atoms 1 single 3.5 0.5 4
|
||||
create_atoms 1 single 41 37 4
|
||||
create_atoms 1 single 18.5 43.5 4
|
||||
create_atoms 1 single 17 27 4
|
||||
create_atoms 1 single 3 5 4
|
||||
create_atoms 1 single 18.5 23.5 4
|
||||
create_atoms 1 single 31.5 14.5 4
|
||||
create_atoms 1 single 41 31 4
|
||||
create_atoms 1 single 22 3 4
|
||||
create_atoms 1 single 14.5 40.5 4
|
||||
create_atoms 1 single 9 38 4
|
||||
create_atoms 1 single 36 42 4
|
||||
create_atoms 1 single 33 22 4
|
||||
create_atoms 1 single 15.5 47.5 4
|
||||
create_atoms 1 single 3 0 4
|
||||
create_atoms 1 single 25.5 27.5 4
|
||||
create_atoms 1 single 2.5 28.5 4
|
||||
create_atoms 1 single 29.5 28.5 4
|
||||
create_atoms 1 single 44.5 18.5 4
|
||||
create_atoms 1 single 26 40 4
|
||||
create_atoms 1 single 41 27 4
|
||||
create_atoms 1 single 39.5 5.5 4
|
||||
create_atoms 1 single 3 38 4
|
||||
create_atoms 1 single 35 29 4
|
||||
create_atoms 1 single 11 19 4
|
||||
create_atoms 1 single 18 1 4
|
||||
create_atoms 1 single 39.5 40.5 4
|
||||
create_atoms 1 single 46 17 4
|
||||
create_atoms 1 single 1.5 23.5 4
|
||||
create_atoms 1 single 28.5 23.5 4
|
||||
create_atoms 1 single 10 28 4
|
||||
create_atoms 1 single 19 47 4
|
||||
create_atoms 1 single 10.5 16.5 4
|
||||
create_atoms 1 single 38 45 4
|
||||
create_atoms 1 single 42.5 41.5 4
|
||||
create_atoms 1 single 47.5 42.5 4
|
||||
create_atoms 1 single 38 7 4
|
||||
create_atoms 1 single 10 44 4
|
||||
create_atoms 1 single 29.5 27.5 4
|
||||
create_atoms 1 single 45 30 4
|
||||
create_atoms 1 single 3 9 4
|
||||
create_atoms 1 single 8.5 35.5 4
|
||||
create_atoms 1 single 24 44 4
|
||||
create_atoms 1 single 47 4 4
|
||||
create_atoms 1 single 7.5 8.5 4
|
||||
create_atoms 1 single 32.5 41.5 4
|
||||
create_atoms 1 single 0.5 34.5 4
|
||||
create_atoms 1 single 11 8 4
|
||||
create_atoms 1 single 2 40 4
|
||||
create_atoms 1 single 25 24 4
|
||||
create_atoms 1 single 47.5 6.5 4
|
||||
create_atoms 1 single 39.5 28.5 4
|
||||
create_atoms 1 single 17 21 4
|
||||
create_atoms 1 single 32 43 4
|
||||
create_atoms 1 single 16.5 29.5 4
|
||||
create_atoms 1 single 34 34 4
|
||||
create_atoms 1 single 11.5 3.5 4
|
||||
create_atoms 1 single 39 22 4
|
||||
create_atoms 1 single 24.5 36.5 4
|
||||
create_atoms 1 single 33 31 4
|
||||
create_atoms 1 single 35.5 35.5 4
|
||||
create_atoms 1 single 14.5 34.5 4
|
||||
create_atoms 1 single 34 28 4
|
||||
create_atoms 1 single 37 41 4
|
||||
create_atoms 1 single 33 46 4
|
||||
create_atoms 1 single 27.5 28.5 4
|
||||
create_atoms 1 single 40.5 22.5 4
|
||||
create_atoms 1 single 27.5 1.5 4
|
||||
create_atoms 1 single 12 2 4
|
||||
create_atoms 1 single 36 43 4
|
||||
create_atoms 1 single 28.5 9.5 4
|
||||
create_atoms 1 single 20.5 25.5 4
|
||||
create_atoms 1 single 3 3 4
|
||||
create_atoms 1 single 38 33 4
|
||||
create_atoms 1 single 3 20 4
|
||||
create_atoms 1 single 35 11 4
|
||||
create_atoms 1 single 5 25 4
|
||||
create_atoms 1 single 36.5 6.5 4
|
||||
create_atoms 1 single 19.5 24.5 4
|
||||
create_atoms 1 single 27 41 4
|
||||
create_atoms 1 single 39.5 11.5 4
|
||||
create_atoms 1 single 21.5 2.5 4
|
||||
create_atoms 1 single 46.5 15.5 4
|
||||
create_atoms 1 single 13 24 4
|
||||
create_atoms 1 single 11 37 4
|
||||
create_atoms 1 single 11.5 31.5 4
|
||||
create_atoms 1 single 47 0 4
|
||||
create_atoms 1 single 25.5 17.5 4
|
||||
create_atoms 1 single 32 11 4
|
||||
create_atoms 1 single 8 17 4
|
||||
create_atoms 1 single 27.5 12.5 4
|
||||
create_atoms 1 single 25 7 4
|
||||
create_atoms 1 single 25.5 37.5 4
|
||||
create_atoms 1 single 12 15 4
|
||||
create_atoms 1 single 1 7 4
|
||||
create_atoms 1 single 18.5 47.5 4
|
||||
create_atoms 1 single 5 38 4
|
||||
create_atoms 1 single 42 19 4
|
||||
create_atoms 1 single 30.5 7.5 4
|
||||
create_atoms 1 single 42.5 7.5 4
|
||||
create_atoms 1 single 26.5 18.5 4
|
||||
create_atoms 1 single 18.5 1.5 4
|
||||
create_atoms 1 single 41.5 10.5 4
|
||||
50
examples/hyper/adatoms.list.50
Normal file
50
examples/hyper/adatoms.list.50
Normal file
@ -0,0 +1,50 @@
|
||||
create_atoms 1 single 5 9 4
|
||||
create_atoms 1 single 4.5 7.5 4
|
||||
create_atoms 1 single 6 6 4
|
||||
create_atoms 1 single 5 6 4
|
||||
create_atoms 1 single 4.5 1.5 4
|
||||
create_atoms 1 single 6.5 7.5 4
|
||||
create_atoms 1 single 10.5 5.5 4
|
||||
create_atoms 1 single 2.5 1.5 4
|
||||
create_atoms 1 single 3.5 4.5 4
|
||||
create_atoms 1 single 0 10 4
|
||||
create_atoms 1 single 11 10 4
|
||||
create_atoms 1 single 6.5 10.5 4
|
||||
create_atoms 1 single 3.5 5.5 4
|
||||
create_atoms 1 single 7.5 10.5 4
|
||||
create_atoms 1 single 1.5 1.5 4
|
||||
create_atoms 1 single 1.5 6.5 4
|
||||
create_atoms 1 single 7 2 4
|
||||
create_atoms 1 single 4 0 4
|
||||
create_atoms 1 single 9 0 4
|
||||
create_atoms 1 single 4 9 4
|
||||
create_atoms 1 single 10 7 4
|
||||
create_atoms 1 single 4 4 4
|
||||
create_atoms 1 single 9.5 2.5 4
|
||||
create_atoms 1 single 1 5 4
|
||||
create_atoms 1 single 7 10 4
|
||||
create_atoms 1 single 0 4 4
|
||||
create_atoms 1 single 1 10 4
|
||||
create_atoms 1 single 7.5 6.5 4
|
||||
create_atoms 1 single 4 10 4
|
||||
create_atoms 1 single 6.5 3.5 4
|
||||
create_atoms 1 single 3 6 4
|
||||
create_atoms 1 single 8.5 4.5 4
|
||||
create_atoms 1 single 6.5 0.5 4
|
||||
create_atoms 1 single 1 4 4
|
||||
create_atoms 1 single 8.5 11.5 4
|
||||
create_atoms 1 single 3 9 4
|
||||
create_atoms 1 single 2 3 4
|
||||
create_atoms 1 single 6.5 8.5 4
|
||||
create_atoms 1 single 1 0 4
|
||||
create_atoms 1 single 0.5 10.5 4
|
||||
create_atoms 1 single 4 11 4
|
||||
create_atoms 1 single 3 5 4
|
||||
create_atoms 1 single 0 1 4
|
||||
create_atoms 1 single 2 11 4
|
||||
create_atoms 1 single 2 0 4
|
||||
create_atoms 1 single 7.5 11.5 4
|
||||
create_atoms 1 single 1 7 4
|
||||
create_atoms 1 single 3.5 10.5 4
|
||||
create_atoms 1 single 0 2 4
|
||||
create_atoms 1 single 8 4 4
|
||||
Binary file not shown.
|
Before Width: | Height: | Size: 71 KiB After Width: | Height: | Size: 70 KiB |
Binary file not shown.
|
Before Width: | Height: | Size: 70 KiB After Width: | Height: | Size: 70 KiB |
Binary file not shown.
|
Before Width: | Height: | Size: 70 KiB After Width: | Height: | Size: 69 KiB |
Binary file not shown.
|
Before Width: | Height: | Size: 69 KiB After Width: | Height: | Size: 69 KiB |
Binary file not shown.
|
Before Width: | Height: | Size: 69 KiB After Width: | Height: | Size: 69 KiB |
@ -13,14 +13,14 @@ variable cutevent index 1.1
|
||||
variable alpha index 200.0
|
||||
variable boost index 4000.0
|
||||
variable ghostcut index 12.0
|
||||
variable steps index 1500
|
||||
variable steps index 2000
|
||||
variable nevent index 100
|
||||
variable nx index 8
|
||||
variable ny index 8
|
||||
variable nx index 2
|
||||
variable ny index 2
|
||||
variable zoom index 1.8
|
||||
variable seed index 826626413
|
||||
variable seed index 3875984
|
||||
variable tol index 1.0e-15
|
||||
variable add index 37K
|
||||
variable add index 50
|
||||
|
||||
units metal
|
||||
atom_style atomic
|
||||
@ -107,12 +107,6 @@ dump 1 all image 10000000 local.*.jpg v_acolor type size 1024 1024 &
|
||||
zoom ${zoom} adiam 2.5 view 0.0 0.0 up 0 1 0 axes yes 0.9 0.01
|
||||
dump_modify 1 pad 6 amap 1 3 sa 1 3 blue red green
|
||||
|
||||
# test of histogramming and dump output of bias coeffs
|
||||
|
||||
#fix histo all ave/histo 10 100 1000 0.9 1.1 100 f_HL &
|
||||
# mode vector kind local file tmp.histo
|
||||
#dump 2 all local 1000 tmp.local f_HL
|
||||
|
||||
# run
|
||||
|
||||
hyper ${steps} ${nevent} HL event min ${tol} ${tol} 1000 1000 dump 1
|
||||
|
||||
Binary file not shown.
|
Before Width: | Height: | Size: 482 KiB After Width: | Height: | Size: 246 KiB |
BIN
examples/hyper/local.000400.jpg
Normal file
BIN
examples/hyper/local.000400.jpg
Normal file
Binary file not shown.
|
After Width: | Height: | Size: 244 KiB |
Binary file not shown.
|
Before Width: | Height: | Size: 479 KiB |
BIN
examples/hyper/local.001300.jpg
Normal file
BIN
examples/hyper/local.001300.jpg
Normal file
Binary file not shown.
|
After Width: | Height: | Size: 243 KiB |
File diff suppressed because it is too large
Load Diff
File diff suppressed because it is too large
Load Diff
646
examples/hyper/log.9Jan20.hyper.local.g++.4
Normal file
646
examples/hyper/log.9Jan20.hyper.local.g++.4
Normal file
@ -0,0 +1,646 @@
|
||||
LAMMPS (09 Jan 2020)
|
||||
# 3d EAM surface for local HD
|
||||
|
||||
# nearest neighbor distance = a * sqrt(2)/2 = 2.77 Angs for Pt with a = 3.92
|
||||
# hop event on (100) surface is same distance
|
||||
# exchange event is 2 atoms moving same distance
|
||||
|
||||
variable Tequil index 400.0
|
||||
variable Vmax index 0.4
|
||||
variable qfactor index 0.3
|
||||
variable cutbond index 3.2
|
||||
variable Dcut index 10.0
|
||||
variable cutevent index 1.1
|
||||
variable alpha index 200.0
|
||||
variable boost index 4000.0
|
||||
variable ghostcut index 12.0
|
||||
variable steps index 2000
|
||||
variable nevent index 100
|
||||
variable nx index 2
|
||||
variable ny index 2
|
||||
variable zoom index 1.8
|
||||
variable seed index 3875984
|
||||
variable tol index 1.0e-15
|
||||
variable add index 50
|
||||
|
||||
units metal
|
||||
atom_style atomic
|
||||
atom_modify map array
|
||||
boundary p p p
|
||||
comm_modify cutoff ${ghostcut}
|
||||
comm_modify cutoff 12.0
|
||||
|
||||
lattice fcc 3.92
|
||||
Lattice spacing in x,y,z = 3.92 3.92 3.92
|
||||
region box block 0 6 0 6 0 4
|
||||
create_box 2 box
|
||||
Created orthogonal box = (0 0 0) to (23.52 23.52 15.68)
|
||||
2 by 2 by 1 MPI processor grid
|
||||
create_atoms 1 box
|
||||
Created 576 atoms
|
||||
create_atoms CPU = 0 secs
|
||||
|
||||
mass * 1.0
|
||||
|
||||
change_box all z final -0.1 5.0 boundary p p f
|
||||
orthogonal box = (0 0 -0.392) to (23.52 23.52 19.6)
|
||||
|
||||
# replicate in xy
|
||||
|
||||
replicate ${nx} ${ny} 1
|
||||
replicate 2 ${ny} 1
|
||||
replicate 2 2 1
|
||||
orthogonal box = (0 0 -0.392) to (47.04 47.04 19.6)
|
||||
2 by 2 by 1 MPI processor grid
|
||||
2304 atoms
|
||||
replicate CPU = 0.00200009 secs
|
||||
|
||||
# add adatoms
|
||||
|
||||
include adatoms.list.${add}
|
||||
include adatoms.list.50
|
||||
create_atoms 1 single 5 9 4
|
||||
Created 1 atoms
|
||||
create_atoms CPU = 0 secs
|
||||
create_atoms 1 single 4.5 7.5 4
|
||||
Created 1 atoms
|
||||
create_atoms CPU = 0 secs
|
||||
create_atoms 1 single 6 6 4
|
||||
Created 1 atoms
|
||||
create_atoms CPU = 0 secs
|
||||
create_atoms 1 single 5 6 4
|
||||
Created 1 atoms
|
||||
create_atoms CPU = 0 secs
|
||||
create_atoms 1 single 4.5 1.5 4
|
||||
Created 1 atoms
|
||||
create_atoms CPU = 0 secs
|
||||
create_atoms 1 single 6.5 7.5 4
|
||||
Created 1 atoms
|
||||
create_atoms CPU = 0 secs
|
||||
create_atoms 1 single 10.5 5.5 4
|
||||
Created 1 atoms
|
||||
create_atoms CPU = 0 secs
|
||||
create_atoms 1 single 2.5 1.5 4
|
||||
Created 1 atoms
|
||||
create_atoms CPU = 0 secs
|
||||
create_atoms 1 single 3.5 4.5 4
|
||||
Created 1 atoms
|
||||
create_atoms CPU = 0 secs
|
||||
create_atoms 1 single 0 10 4
|
||||
Created 1 atoms
|
||||
create_atoms CPU = 0 secs
|
||||
create_atoms 1 single 11 10 4
|
||||
Created 1 atoms
|
||||
create_atoms CPU = 0 secs
|
||||
create_atoms 1 single 6.5 10.5 4
|
||||
Created 1 atoms
|
||||
create_atoms CPU = 0 secs
|
||||
create_atoms 1 single 3.5 5.5 4
|
||||
Created 1 atoms
|
||||
create_atoms CPU = 0 secs
|
||||
create_atoms 1 single 7.5 10.5 4
|
||||
Created 1 atoms
|
||||
create_atoms CPU = 0 secs
|
||||
create_atoms 1 single 1.5 1.5 4
|
||||
Created 1 atoms
|
||||
create_atoms CPU = 0 secs
|
||||
create_atoms 1 single 1.5 6.5 4
|
||||
Created 1 atoms
|
||||
create_atoms CPU = 0 secs
|
||||
create_atoms 1 single 7 2 4
|
||||
Created 1 atoms
|
||||
create_atoms CPU = 0 secs
|
||||
create_atoms 1 single 4 0 4
|
||||
Created 1 atoms
|
||||
create_atoms CPU = 0 secs
|
||||
create_atoms 1 single 9 0 4
|
||||
Created 1 atoms
|
||||
create_atoms CPU = 0 secs
|
||||
create_atoms 1 single 4 9 4
|
||||
Created 1 atoms
|
||||
create_atoms CPU = 0 secs
|
||||
create_atoms 1 single 10 7 4
|
||||
Created 1 atoms
|
||||
create_atoms CPU = 0 secs
|
||||
create_atoms 1 single 4 4 4
|
||||
Created 1 atoms
|
||||
create_atoms CPU = 0 secs
|
||||
create_atoms 1 single 9.5 2.5 4
|
||||
Created 1 atoms
|
||||
create_atoms CPU = 0 secs
|
||||
create_atoms 1 single 1 5 4
|
||||
Created 1 atoms
|
||||
create_atoms CPU = 0 secs
|
||||
create_atoms 1 single 7 10 4
|
||||
Created 1 atoms
|
||||
create_atoms CPU = 0 secs
|
||||
create_atoms 1 single 0 4 4
|
||||
Created 1 atoms
|
||||
create_atoms CPU = 0 secs
|
||||
create_atoms 1 single 1 10 4
|
||||
Created 1 atoms
|
||||
create_atoms CPU = 0 secs
|
||||
create_atoms 1 single 7.5 6.5 4
|
||||
Created 1 atoms
|
||||
create_atoms CPU = 0 secs
|
||||
create_atoms 1 single 4 10 4
|
||||
Created 1 atoms
|
||||
create_atoms CPU = 0 secs
|
||||
create_atoms 1 single 6.5 3.5 4
|
||||
Created 1 atoms
|
||||
create_atoms CPU = 0 secs
|
||||
create_atoms 1 single 3 6 4
|
||||
Created 1 atoms
|
||||
create_atoms CPU = 0 secs
|
||||
create_atoms 1 single 8.5 4.5 4
|
||||
Created 1 atoms
|
||||
create_atoms CPU = 0 secs
|
||||
create_atoms 1 single 6.5 0.5 4
|
||||
Created 1 atoms
|
||||
create_atoms CPU = 0 secs
|
||||
create_atoms 1 single 1 4 4
|
||||
Created 1 atoms
|
||||
create_atoms CPU = 0 secs
|
||||
create_atoms 1 single 8.5 11.5 4
|
||||
Created 1 atoms
|
||||
create_atoms CPU = 0 secs
|
||||
create_atoms 1 single 3 9 4
|
||||
Created 1 atoms
|
||||
create_atoms CPU = 0 secs
|
||||
create_atoms 1 single 2 3 4
|
||||
Created 1 atoms
|
||||
create_atoms CPU = 0 secs
|
||||
create_atoms 1 single 6.5 8.5 4
|
||||
Created 1 atoms
|
||||
create_atoms CPU = 0 secs
|
||||
create_atoms 1 single 1 0 4
|
||||
Created 1 atoms
|
||||
create_atoms CPU = 0 secs
|
||||
create_atoms 1 single 0.5 10.5 4
|
||||
Created 1 atoms
|
||||
create_atoms CPU = 0 secs
|
||||
create_atoms 1 single 4 11 4
|
||||
Created 1 atoms
|
||||
create_atoms CPU = 0 secs
|
||||
create_atoms 1 single 3 5 4
|
||||
Created 1 atoms
|
||||
create_atoms CPU = 0 secs
|
||||
create_atoms 1 single 0 1 4
|
||||
Created 1 atoms
|
||||
create_atoms CPU = 0 secs
|
||||
create_atoms 1 single 2 11 4
|
||||
Created 1 atoms
|
||||
create_atoms CPU = 0 secs
|
||||
create_atoms 1 single 2 0 4
|
||||
Created 1 atoms
|
||||
create_atoms CPU = 0 secs
|
||||
create_atoms 1 single 7.5 11.5 4
|
||||
Created 1 atoms
|
||||
create_atoms CPU = 0 secs
|
||||
create_atoms 1 single 1 7 4
|
||||
Created 1 atoms
|
||||
create_atoms CPU = 0 secs
|
||||
create_atoms 1 single 3.5 10.5 4
|
||||
Created 1 atoms
|
||||
create_atoms CPU = 0 secs
|
||||
create_atoms 1 single 0 2 4
|
||||
Created 1 atoms
|
||||
create_atoms CPU = 0 secs
|
||||
create_atoms 1 single 8 4 4
|
||||
Created 1 atoms
|
||||
create_atoms CPU = 0 secs
|
||||
|
||||
# define frozen substrate and mobile atoms
|
||||
|
||||
region base block INF INF INF INF 0 1.8
|
||||
set region base type 2
|
||||
1152 settings made for type
|
||||
group base type 2
|
||||
1152 atoms in group base
|
||||
group mobile type 1
|
||||
1202 atoms in group mobile
|
||||
|
||||
# pair style
|
||||
|
||||
pair_style eam/alloy
|
||||
pair_coeff * * ptvoterlammps.eam Pt Pt
|
||||
|
||||
neighbor 0.5 bin
|
||||
neigh_modify every 1 delay 5 check yes
|
||||
|
||||
fix 1 mobile nve
|
||||
fix 2 mobile langevin ${Tequil} ${Tequil} 1.0 ${seed} zero yes
|
||||
fix 2 mobile langevin 400.0 ${Tequil} 1.0 ${seed} zero yes
|
||||
fix 2 mobile langevin 400.0 400.0 1.0 ${seed} zero yes
|
||||
fix 2 mobile langevin 400.0 400.0 1.0 3875984 zero yes
|
||||
|
||||
timestep 0.005
|
||||
|
||||
compute tmobile mobile temp
|
||||
|
||||
thermo 100
|
||||
thermo_modify temp tmobile
|
||||
WARNING: Temperature for thermo pressure is not for group all (../thermo.cpp:485)
|
||||
|
||||
# thermal equilibration
|
||||
|
||||
run 1000
|
||||
Neighbor list info ...
|
||||
update every 1 steps, delay 5 steps, check yes
|
||||
max neighbors/atom: 2000, page size: 100000
|
||||
master list distance cutoff = 6.07583
|
||||
ghost atom cutoff = 12
|
||||
binsize = 3.03792, bins = 16 16 7
|
||||
1 neighbor lists, perpetual/occasional/extra = 1 0 0
|
||||
(1) pair eam/alloy, perpetual
|
||||
attributes: half, newton on
|
||||
pair build: half/bin/atomonly/newton
|
||||
stencil: half/bin/3d/newton
|
||||
bin: standard
|
||||
Per MPI rank memory allocation (min/avg/max) = 3.082 | 3.082 | 3.082 Mbytes
|
||||
Step Temp E_pair E_mol TotEng Press
|
||||
0 0 -13067.188 0 -13067.188 -53763.139
|
||||
100 216.49187 -13065.694 0 -13032.085 -24077.115
|
||||
200 285.11905 -13057.047 0 -13012.785 -38815.844
|
||||
300 321.67264 -13048.005 0 -12998.068 -29296.124
|
||||
400 352.90893 -13045.707 0 -12990.92 -34630.884
|
||||
500 371.9393 -13041.234 0 -12983.494 -28913.827
|
||||
600 379.08135 -13040.06 0 -12981.211 -33399.8
|
||||
700 388.73836 -13039.691 0 -12979.343 -29446.954
|
||||
800 402.13628 -13040.606 0 -12978.178 -33026.861
|
||||
900 389.43806 -13036.884 0 -12976.427 -30328.658
|
||||
1000 388.66198 -13037.479 0 -12977.142 -30859.145
|
||||
Loop time of 1.28003 on 4 procs for 1000 steps with 2354 atoms
|
||||
|
||||
Performance: 337.492 ns/day, 0.071 hours/ns, 781.232 timesteps/s
|
||||
100.0% CPU use with 4 MPI tasks x no OpenMP threads
|
||||
|
||||
MPI task timing breakdown:
|
||||
Section | min time | avg time | max time |%varavg| %total
|
||||
---------------------------------------------------------------
|
||||
Pair | 1.054 | 1.077 | 1.094 | 1.6 | 84.14
|
||||
Neigh | 0.054002 | 0.056502 | 0.060002 | 1.0 | 4.41
|
||||
Comm | 0.087002 | 0.11025 | 0.133 | 5.6 | 8.61
|
||||
Output | 0 | 0 | 0 | 0.0 | 0.00
|
||||
Modify | 0.031003 | 0.031502 | 0.032002 | 0.3 | 2.46
|
||||
Other | | 0.00475 | | | 0.37
|
||||
|
||||
Nlocal: 588.5 ave 592 max 581 min
|
||||
Histogram: 1 0 0 0 0 0 0 1 0 2
|
||||
Nghost: 1964 ave 1973 max 1959 min
|
||||
Histogram: 2 0 0 1 0 0 0 0 0 1
|
||||
Neighs: 14148.8 ave 14283 max 13931 min
|
||||
Histogram: 1 0 0 0 0 0 1 1 0 1
|
||||
|
||||
Total # of neighbors = 56595
|
||||
Ave neighs/atom = 24.0421
|
||||
Neighbor list builds = 91
|
||||
Dangerous builds = 0
|
||||
reset_timestep 0
|
||||
|
||||
# pin base so will not move during quenches
|
||||
|
||||
fix freeze base setforce 0.0 0.0 0.0
|
||||
|
||||
# event detection
|
||||
|
||||
compute event all event/displace ${cutevent}
|
||||
compute event all event/displace 1.1
|
||||
|
||||
# hyper/local
|
||||
|
||||
fix HL mobile hyper/local ${cutbond} ${qfactor} ${Vmax} ${Tequil} ${Dcut} ${alpha} ${boost}
|
||||
fix HL mobile hyper/local 3.2 ${qfactor} ${Vmax} ${Tequil} ${Dcut} ${alpha} ${boost}
|
||||
fix HL mobile hyper/local 3.2 0.3 ${Vmax} ${Tequil} ${Dcut} ${alpha} ${boost}
|
||||
fix HL mobile hyper/local 3.2 0.3 0.4 ${Tequil} ${Dcut} ${alpha} ${boost}
|
||||
fix HL mobile hyper/local 3.2 0.3 0.4 400.0 ${Dcut} ${alpha} ${boost}
|
||||
fix HL mobile hyper/local 3.2 0.3 0.4 400.0 10.0 ${alpha} ${boost}
|
||||
fix HL mobile hyper/local 3.2 0.3 0.4 400.0 10.0 200.0 ${boost}
|
||||
fix HL mobile hyper/local 3.2 0.3 0.4 400.0 10.0 200.0 4000.0
|
||||
|
||||
# thermo output
|
||||
|
||||
thermo_style custom step temp pe f_HL f_HL[*]
|
||||
WARNING: New thermo_style command, previous thermo_modify settings will be lost (../output.cpp:708)
|
||||
|
||||
thermo_modify lost ignore
|
||||
thermo_modify temp tmobile
|
||||
WARNING: Temperature for thermo pressure is not for group all (../thermo.cpp:485)
|
||||
|
||||
thermo ${nevent}
|
||||
thermo 100
|
||||
|
||||
# dump
|
||||
|
||||
region substrate block INF INF INF INF 1.8 3.8
|
||||
region adatoms block INF INF INF INF 3.8 INF
|
||||
variable acolor atom rmask(base)+2*rmask(substrate)+3*rmask(adatoms)
|
||||
|
||||
dump 1 all image 10000000 local.*.jpg v_acolor type size 1024 1024 zoom ${zoom} adiam 2.5 view 0.0 0.0 up 0 1 0 axes yes 0.9 0.01
|
||||
dump 1 all image 10000000 local.*.jpg v_acolor type size 1024 1024 zoom 1.8 adiam 2.5 view 0.0 0.0 up 0 1 0 axes yes 0.9 0.01
|
||||
dump_modify 1 pad 6 amap 1 3 sa 1 3 blue red green
|
||||
|
||||
# run
|
||||
|
||||
hyper ${steps} ${nevent} HL event min ${tol} ${tol} 1000 1000 dump 1
|
||||
hyper 2000 ${nevent} HL event min ${tol} ${tol} 1000 1000 dump 1
|
||||
hyper 2000 100 HL event min ${tol} ${tol} 1000 1000 dump 1
|
||||
hyper 2000 100 HL event min 1.0e-15 ${tol} 1000 1000 dump 1
|
||||
hyper 2000 100 HL event min 1.0e-15 1.0e-15 1000 1000 dump 1
|
||||
WARNING: Resetting reneighboring criteria during hyper (../hyper.cpp:131)
|
||||
Neighbor list info ...
|
||||
update every 1 steps, delay 0 steps, check yes
|
||||
max neighbors/atom: 2000, page size: 100000
|
||||
master list distance cutoff = 6.07583
|
||||
ghost atom cutoff = 12
|
||||
binsize = 3.03792, bins = 16 16 7
|
||||
3 neighbor lists, perpetual/occasional/extra = 1 2 0
|
||||
(1) pair eam/alloy, perpetual
|
||||
attributes: half, newton on
|
||||
pair build: half/bin/atomonly/newton
|
||||
stencil: half/bin/3d/newton
|
||||
bin: standard
|
||||
(2) fix hyper/local, occasional
|
||||
attributes: full, newton on, cut 10
|
||||
pair build: full/bin/atomonly
|
||||
stencil: full/bin/3d
|
||||
bin: standard
|
||||
(3) fix hyper/local, occasional, copy from (1)
|
||||
attributes: half, newton on
|
||||
pair build: copy
|
||||
stencil: none
|
||||
bin: none
|
||||
Per MPI rank memory allocation (min/avg/max) = 6.666 | 6.666 | 6.666 Mbytes
|
||||
Step Temp PotEng f_HL f_HL[1] f_HL[2] f_HL[3] f_HL[4] f_HL[5] f_HL[6] f_HL[7] f_HL[8] f_HL[9] f_HL[10] f_HL[11] f_HL[12] f_HL[13] f_HL[14] f_HL[15] f_HL[16] f_HL[17] f_HL[18] f_HL[19] f_HL[20] f_HL[21] f_HL[22] f_HL[23] f_HL[24] f_HL[25] f_HL[26] f_HL[27] f_HL[28]
|
||||
0 388.66198 -13037.479 0 1 0 0 0.4 1 0 0 0 0 0 0 0 0 0 0 1e+20 0 0 0 0 0 0 0 0 0 0 1 0
|
||||
77 388.66198 -13101.057 0 1 0 0 0.4 1 0 0 0 0 0 0 0 0 0 0 1e+20 0 0 0 0 0 0 1540 0 0 0 1 0
|
||||
Loop time of 0.179004 on 4 procs for 77 steps with 2354 atoms
|
||||
|
||||
Step Temp PotEng f_HL f_HL[1] f_HL[2] f_HL[3] f_HL[4] f_HL[5] f_HL[6] f_HL[7] f_HL[8] f_HL[9] f_HL[10] f_HL[11] f_HL[12] f_HL[13] f_HL[14] f_HL[15] f_HL[16] f_HL[17] f_HL[18] f_HL[19] f_HL[20] f_HL[21] f_HL[22] f_HL[23] f_HL[24] f_HL[25] f_HL[26] f_HL[27] f_HL[28]
|
||||
0 388.66198 -13037.479 2.1560984 0 7 0.19075508 0.4 0 0 0 5.9276206 1380.4406 0 0 0 0 3.2725891 0 1e+20 0 0 0 0 0 0 0 0 0 0 10345.205 0
|
||||
100 398.83324 -13036.879 2.1057282 8397.3244 7 0.17605069 0.4 0.99370412 0.98222607 1.0036767 5.9276206 1380.4406 8029.3662 4.83 0 0 3.3896963 0.9967648 0.98222607 1.0036767 0 0 0 0 0 2000 0 0 0 8152.8259 0
|
||||
Loop time of 0.127003 on 4 procs for 100 steps with 2354 atoms
|
||||
|
||||
Step Temp PotEng f_HL f_HL[1] f_HL[2] f_HL[3] f_HL[4] f_HL[5] f_HL[6] f_HL[7] f_HL[8] f_HL[9] f_HL[10] f_HL[11] f_HL[12] f_HL[13] f_HL[14] f_HL[15] f_HL[16] f_HL[17] f_HL[18] f_HL[19] f_HL[20] f_HL[21] f_HL[22] f_HL[23] f_HL[24] f_HL[25] f_HL[26] f_HL[27] f_HL[28]
|
||||
100 398.83324 -13036.879 2.1057282 8397.3244 7 0.17605069 0.4 0.99370412 0.98222607 1.0036767 5.9276206 1380.4406 8029.3662 4.83 0 0 3.3896963 0.9967648 0.98222607 1.0036767 0 0 0 0 0 2000 0 0 0 8152.8259 0
|
||||
167 398.83324 -13101.057 2.1057282 8397.3244 7 0.17605069 0.4 0.99370412 0.98222607 1.0036767 5.9276206 1380.4406 8029.3662 2.8922156 0 0 3.3896963 0.9967648 0.98222607 1.0036767 0 0 0 0 0 3340 0 0 0 8152.8259 0
|
||||
Loop time of 0.127003 on 4 procs for 67 steps with 2354 atoms
|
||||
|
||||
Step Temp PotEng f_HL f_HL[1] f_HL[2] f_HL[3] f_HL[4] f_HL[5] f_HL[6] f_HL[7] f_HL[8] f_HL[9] f_HL[10] f_HL[11] f_HL[12] f_HL[13] f_HL[14] f_HL[15] f_HL[16] f_HL[17] f_HL[18] f_HL[19] f_HL[20] f_HL[21] f_HL[22] f_HL[23] f_HL[24] f_HL[25] f_HL[26] f_HL[27] f_HL[28]
|
||||
100 398.83324 -13036.879 2.1055533 8397.3244 7 0.17605069 0.4 0.99370412 0.98222607 1.0036767 5.9276206 1380.4406 8029.3662 4.83 0 0 3.3896963 0.9967648 0.98222607 1.0036767 0 0 0 0 0 2000 0 0 0 8129.9856 0
|
||||
200 389.68041 -13036.5 1.3143359 4136.9005 6 0.31228203 0.4 0.99085481 0.96933773 1.0092702 5.9276206 1380.4406 6926.4597 5.43 0.035911602 0.00092081031 3.7338089 0.99450416 0.96933773 1.0092702 0 0 0 0 0 4000 0 0 0 3361.4715 1
|
||||
Loop time of 0.127003 on 4 procs for 100 steps with 2354 atoms
|
||||
|
||||
Step Temp PotEng f_HL f_HL[1] f_HL[2] f_HL[3] f_HL[4] f_HL[5] f_HL[6] f_HL[7] f_HL[8] f_HL[9] f_HL[10] f_HL[11] f_HL[12] f_HL[13] f_HL[14] f_HL[15] f_HL[16] f_HL[17] f_HL[18] f_HL[19] f_HL[20] f_HL[21] f_HL[22] f_HL[23] f_HL[24] f_HL[25] f_HL[26] f_HL[27] f_HL[28]
|
||||
200 389.68041 -13036.5 1.3143359 4136.9005 6 0.31228203 0.4 0.99085481 0.96933773 1.0092702 5.9276206 1380.4406 6926.4597 5.43 0.035911602 0.00092081031 3.7338089 0.99450416 0.96933773 1.0092702 0 0 0 0 0 4000 0 0 0 3361.4715 1
|
||||
270 389.68041 -13101.057 1.3143359 4136.9005 6 0.31228203 0.4 0.99085481 0.96933773 1.0092702 5.9276206 1380.4406 6926.4597 4.0222222 0.035911602 0.00092081031 3.7338089 0.99450416 0.96933773 1.0092702 0 0 0 0 0 5400 0 0 0 3361.4715 1
|
||||
Loop time of 0.134003 on 4 procs for 70 steps with 2354 atoms
|
||||
|
||||
Step Temp PotEng f_HL f_HL[1] f_HL[2] f_HL[3] f_HL[4] f_HL[5] f_HL[6] f_HL[7] f_HL[8] f_HL[9] f_HL[10] f_HL[11] f_HL[12] f_HL[13] f_HL[14] f_HL[15] f_HL[16] f_HL[17] f_HL[18] f_HL[19] f_HL[20] f_HL[21] f_HL[22] f_HL[23] f_HL[24] f_HL[25] f_HL[26] f_HL[27] f_HL[28]
|
||||
200 389.68041 -13036.5 1.3143057 4136.9005 6 0.31228203 0.4 0.99085481 0.96933773 1.0092702 5.9276206 1380.4406 6926.4597 5.43 0.035911602 0.00092081031 3.7338089 0.99450416 0.96933773 1.0092702 0 0 0 0 0 4000 0 0 0 3356.2384 1
|
||||
300 410.34512 -13036.301 1.3677603 4656.4226 6 0.33838934 0.4 0.99110308 0.96057751 1.0154382 5.9276206 1380.4406 5898.0094 5.44 0.036764706 0.0006127451 3.7338089 0.9934181 0.96057751 1.0154382 0 0 0 0 0 6000 0 0 0 4213.1218 1
|
||||
Loop time of 0.129003 on 4 procs for 100 steps with 2354 atoms
|
||||
|
||||
Step Temp PotEng f_HL f_HL[1] f_HL[2] f_HL[3] f_HL[4] f_HL[5] f_HL[6] f_HL[7] f_HL[8] f_HL[9] f_HL[10] f_HL[11] f_HL[12] f_HL[13] f_HL[14] f_HL[15] f_HL[16] f_HL[17] f_HL[18] f_HL[19] f_HL[20] f_HL[21] f_HL[22] f_HL[23] f_HL[24] f_HL[25] f_HL[26] f_HL[27] f_HL[28]
|
||||
300 410.34512 -13036.301 1.3677603 4656.4226 6 0.33838934 0.4 0.99110308 0.96057751 1.0154382 5.9276206 1380.4406 5898.0094 5.44 0.036764706 0.0006127451 3.7338089 0.9934181 0.96057751 1.0154382 0 0 0 0 0 6000 0 0 0 4213.1218 1
|
||||
375 410.34512 -13101.057 1.3677603 4656.4226 6 0.33838934 0.4 0.99110308 0.96057751 1.0154382 5.9276206 1380.4406 5898.0094 4.352 0.036764706 0.0006127451 3.7338089 0.9934181 0.96057751 1.0154382 0 0 0 0 0 7500 0 0 0 4213.1218 1
|
||||
Loop time of 0.143004 on 4 procs for 75 steps with 2354 atoms
|
||||
|
||||
Step Temp PotEng f_HL f_HL[1] f_HL[2] f_HL[3] f_HL[4] f_HL[5] f_HL[6] f_HL[7] f_HL[8] f_HL[9] f_HL[10] f_HL[11] f_HL[12] f_HL[13] f_HL[14] f_HL[15] f_HL[16] f_HL[17] f_HL[18] f_HL[19] f_HL[20] f_HL[21] f_HL[22] f_HL[23] f_HL[24] f_HL[25] f_HL[26] f_HL[27] f_HL[28]
|
||||
300 410.34512 -13036.301 1.3677058 4656.4226 6 0.33838934 0.4 0.99110308 0.96057751 1.0154382 5.9276206 1380.4406 5898.0094 5.44 0.036764706 0.0006127451 3.7338089 0.9934181 0.96057751 1.0154382 0 0 0 0 0 6000 0 0 0 4207.0688 1
|
||||
400 408.54896 -13036.835 1.090295 4172.0981 6 0.46750515 0.4 0.99130905 0.95644819 1.0207114 5.9276206 1380.4406 5390.5516 5.365 0.095060578 0.00046598322 3.9885296 0.9928942 0.95644819 1.0207114 0 0 0 0 0 8000 0 0 0 3865.6547 3
|
||||
Loop time of 0.126003 on 4 procs for 100 steps with 2354 atoms
|
||||
|
||||
Step Temp PotEng f_HL f_HL[1] f_HL[2] f_HL[3] f_HL[4] f_HL[5] f_HL[6] f_HL[7] f_HL[8] f_HL[9] f_HL[10] f_HL[11] f_HL[12] f_HL[13] f_HL[14] f_HL[15] f_HL[16] f_HL[17] f_HL[18] f_HL[19] f_HL[20] f_HL[21] f_HL[22] f_HL[23] f_HL[24] f_HL[25] f_HL[26] f_HL[27] f_HL[28]
|
||||
400 408.54896 -13036.835 1.090295 4172.0981 6 0.46750515 0.4 0.99130905 0.95644819 1.0207114 5.9276206 1380.4406 5390.5516 5.365 0.095060578 0.00046598322 3.9885296 0.9928942 0.95644819 1.0207114 0 0 0 0 0 8000 0 0 0 3865.6547 3
|
||||
471 408.54896 -13101.694 1.090295 4172.0981 6 0.46750515 0.4 0.99130905 0.95644819 1.0207114 5.9276206 1380.4406 5390.5516 4.5562633 0.095060578 0.00046598322 3.9885296 0.9928942 0.95644819 1.0207114 0 0 0 0 0 9420 0 0 0 3865.6547 3
|
||||
Loop time of 0.131003 on 4 procs for 71 steps with 2354 atoms
|
||||
|
||||
Step Temp PotEng f_HL f_HL[1] f_HL[2] f_HL[3] f_HL[4] f_HL[5] f_HL[6] f_HL[7] f_HL[8] f_HL[9] f_HL[10] f_HL[11] f_HL[12] f_HL[13] f_HL[14] f_HL[15] f_HL[16] f_HL[17] f_HL[18] f_HL[19] f_HL[20] f_HL[21] f_HL[22] f_HL[23] f_HL[24] f_HL[25] f_HL[26] f_HL[27] f_HL[28]
|
||||
400 408.54896 -13036.835 1.090341 4171.5126 6 0.33910027 0.4 0.99116994 0.95644819 1.0207114 5.9284526 1380.3372 5390.5516 5.365 0.095060578 0.00046598322 3.9885296 0.9928942 0.95644819 1.0207114 2.7381277 0 0 0 0 8000 1 1 3 3863.7908 2
|
||||
500 408.04798 -13035.819 1.887274 2622.1876 8 0.25727119 0.4 0.99128739 0.95020853 1.0240862 5.9284526 1380.3372 5115.3824 5.63 0.077087034 0.00071047957 3.9885296 0.99251152 0.95020853 1.0240862 2.7381277 0 0 0 0 10000 1 1 3 4184.3452 0
|
||||
Loop time of 0.128003 on 4 procs for 100 steps with 2354 atoms
|
||||
|
||||
Step Temp PotEng f_HL f_HL[1] f_HL[2] f_HL[3] f_HL[4] f_HL[5] f_HL[6] f_HL[7] f_HL[8] f_HL[9] f_HL[10] f_HL[11] f_HL[12] f_HL[13] f_HL[14] f_HL[15] f_HL[16] f_HL[17] f_HL[18] f_HL[19] f_HL[20] f_HL[21] f_HL[22] f_HL[23] f_HL[24] f_HL[25] f_HL[26] f_HL[27] f_HL[28]
|
||||
500 408.04798 -13035.819 1.887274 2622.1876 8 0.25727119 0.4 0.99128739 0.95020853 1.0240862 5.9284526 1380.3372 5115.3824 5.63 0.077087034 0.00071047957 3.9885296 0.99251152 0.95020853 1.0240862 2.7381277 0 0 0 0 10000 1 1 3 4184.3452 0
|
||||
569 408.04798 -13101.694 1.887274 2622.1876 8 0.25727119 0.4 0.99128739 0.95020853 1.0240862 5.9284526 1380.3372 5115.3824 4.9472759 0.077087034 0.00071047957 3.9885296 0.99251152 0.95020853 1.0240862 2.7381277 0 0 0 0 11380 1 1 3 4184.3452 0
|
||||
Loop time of 0.135003 on 4 procs for 69 steps with 2354 atoms
|
||||
|
||||
Step Temp PotEng f_HL f_HL[1] f_HL[2] f_HL[3] f_HL[4] f_HL[5] f_HL[6] f_HL[7] f_HL[8] f_HL[9] f_HL[10] f_HL[11] f_HL[12] f_HL[13] f_HL[14] f_HL[15] f_HL[16] f_HL[17] f_HL[18] f_HL[19] f_HL[20] f_HL[21] f_HL[22] f_HL[23] f_HL[24] f_HL[25] f_HL[26] f_HL[27] f_HL[28]
|
||||
500 408.04798 -13035.819 1.8872278 2622.1876 8 0.25727119 0.4 0.99128739 0.95020853 1.0240862 5.9284526 1380.3372 5115.3824 5.63 0.077087034 0.00071047957 3.9885296 0.99251152 0.95020853 1.0240862 2.7381277 0 0 0 0 10000 1 1 3 4177.8105 0
|
||||
600 419.0918 -13035.34 1.0950129 5050.5345 5 0.30933918 0.4 0.99315523 0.94243697 1.0303 5.9284526 1380.3372 4730.2494 5.7483333 0.082052769 0.00057987823 4.0620002 0.99251861 0.94243697 1.0303 2.7381277 0 0 0 0 12000 1 1 3 4375.7612 1
|
||||
Loop time of 0.128003 on 4 procs for 100 steps with 2354 atoms
|
||||
|
||||
Step Temp PotEng f_HL f_HL[1] f_HL[2] f_HL[3] f_HL[4] f_HL[5] f_HL[6] f_HL[7] f_HL[8] f_HL[9] f_HL[10] f_HL[11] f_HL[12] f_HL[13] f_HL[14] f_HL[15] f_HL[16] f_HL[17] f_HL[18] f_HL[19] f_HL[20] f_HL[21] f_HL[22] f_HL[23] f_HL[24] f_HL[25] f_HL[26] f_HL[27] f_HL[28]
|
||||
600 419.0918 -13035.34 1.0950129 5050.5345 5 0.30933918 0.4 0.99315523 0.94243697 1.0303 5.9284526 1380.3372 4730.2494 5.7483333 0.082052769 0.00057987823 4.0620002 0.99251861 0.94243697 1.0303 2.7381277 0 0 0 0 12000 1 1 3 4375.7612 1
|
||||
669 419.0918 -13101.694 1.0950129 5050.5345 5 0.30933918 0.4 0.99315523 0.94243697 1.0303 5.9284526 1380.3372 4730.2494 5.1554559 0.082052769 0.00057987823 4.0620002 0.99251861 0.94243697 1.0303 2.7381277 0 0 0 0 13380 1 1 3 4375.7612 1
|
||||
Loop time of 0.131003 on 4 procs for 69 steps with 2354 atoms
|
||||
|
||||
Step Temp PotEng f_HL f_HL[1] f_HL[2] f_HL[3] f_HL[4] f_HL[5] f_HL[6] f_HL[7] f_HL[8] f_HL[9] f_HL[10] f_HL[11] f_HL[12] f_HL[13] f_HL[14] f_HL[15] f_HL[16] f_HL[17] f_HL[18] f_HL[19] f_HL[20] f_HL[21] f_HL[22] f_HL[23] f_HL[24] f_HL[25] f_HL[26] f_HL[27] f_HL[28]
|
||||
600 419.0918 -13035.34 1.0949592 5050.5345 5 0.30933918 0.4 0.99315523 0.94243697 1.0303 5.9284526 1380.3372 4730.2494 5.7483333 0.082052769 0.00057987823 4.0620002 0.99251861 0.94243697 1.0303 2.7381277 0 0 0 0 12000 1 1 3 4366.2434 1
|
||||
700 404.99792 -13038.375 1.7496634 5457.7386 6 0.20603012 0.4 0.99311471 0.93767338 1.0364661 5.9284526 1380.3372 4629.6326 5.7757143 0.077170418 0.00049468217 4.0620002 0.99261201 0.93732488 1.0364661 2.7381277 0 0 0 0 14000 1 1 3 5897.4776 0
|
||||
Loop time of 0.128003 on 4 procs for 100 steps with 2354 atoms
|
||||
|
||||
Step Temp PotEng f_HL f_HL[1] f_HL[2] f_HL[3] f_HL[4] f_HL[5] f_HL[6] f_HL[7] f_HL[8] f_HL[9] f_HL[10] f_HL[11] f_HL[12] f_HL[13] f_HL[14] f_HL[15] f_HL[16] f_HL[17] f_HL[18] f_HL[19] f_HL[20] f_HL[21] f_HL[22] f_HL[23] f_HL[24] f_HL[25] f_HL[26] f_HL[27] f_HL[28]
|
||||
700 404.99792 -13038.375 1.7496634 5457.7386 6 0.20603012 0.4 0.99311471 0.93767338 1.0364661 5.9284526 1380.3372 4629.6326 5.7757143 0.077170418 0.00049468217 4.0620002 0.99261201 0.93732488 1.0364661 2.7381277 0 0 0 0 14000 1 1 3 5897.4776 0
|
||||
775 404.99792 -13101.694 1.7496634 5457.7386 6 0.20603012 0.4 0.99311471 0.93767338 1.0364661 5.9284526 1380.3372 4629.6326 5.2167742 0.077170418 0.00049468217 4.0620002 0.99261201 0.93732488 1.0364661 2.7381277 0 0 0 0 15500 1 1 3 5897.4776 0
|
||||
Loop time of 0.166004 on 4 procs for 75 steps with 2354 atoms
|
||||
|
||||
Step Temp PotEng f_HL f_HL[1] f_HL[2] f_HL[3] f_HL[4] f_HL[5] f_HL[6] f_HL[7] f_HL[8] f_HL[9] f_HL[10] f_HL[11] f_HL[12] f_HL[13] f_HL[14] f_HL[15] f_HL[16] f_HL[17] f_HL[18] f_HL[19] f_HL[20] f_HL[21] f_HL[22] f_HL[23] f_HL[24] f_HL[25] f_HL[26] f_HL[27] f_HL[28]
|
||||
700 404.99792 -13038.375 1.7495648 5457.7386 6 0.20603012 0.4 0.99311471 0.93767338 1.0364661 5.9284526 1380.3372 4629.6326 5.7757143 0.077170418 0.00049468217 4.0620002 0.99261201 0.93732488 1.0364661 2.7381277 0 0 0 0 14000 1 1 3 5888.5728 0
|
||||
800 421.10795 -13037.462 1.8512835 3051.7064 8 0.31933951 0.4 0.9902351 0.93814672 1.0426311 5.9284526 1380.3372 4781.2974 5.8125 0.070322581 0.00043010753 4.0620002 0.99242754 0.93732488 1.0426311 2.7381277 0 0 0 0 16000 1 1 3 3122.0342 1
|
||||
Loop time of 0.245005 on 4 procs for 100 steps with 2354 atoms
|
||||
|
||||
Step Temp PotEng f_HL f_HL[1] f_HL[2] f_HL[3] f_HL[4] f_HL[5] f_HL[6] f_HL[7] f_HL[8] f_HL[9] f_HL[10] f_HL[11] f_HL[12] f_HL[13] f_HL[14] f_HL[15] f_HL[16] f_HL[17] f_HL[18] f_HL[19] f_HL[20] f_HL[21] f_HL[22] f_HL[23] f_HL[24] f_HL[25] f_HL[26] f_HL[27] f_HL[28]
|
||||
800 421.10795 -13037.462 1.8512835 3051.7064 8 0.31933951 0.4 0.9902351 0.93814672 1.0426311 5.9284526 1380.3372 4781.2974 5.8125 0.070322581 0.00043010753 4.0620002 0.99242754 0.93732488 1.0426311 2.7381277 0 0 0 0 16000 1 1 3 3122.0342 1
|
||||
869 421.10795 -13101.694 1.8512835 3051.7064 8 0.31933951 0.4 0.9902351 0.93814672 1.0426311 5.9284526 1380.3372 4781.2974 5.3509781 0.070322581 0.00043010753 4.0620002 0.99242754 0.93732488 1.0426311 2.7381277 0 0 0 0 17380 1 1 3 3122.0342 1
|
||||
Loop time of 0.180005 on 4 procs for 69 steps with 2354 atoms
|
||||
|
||||
Step Temp PotEng f_HL f_HL[1] f_HL[2] f_HL[3] f_HL[4] f_HL[5] f_HL[6] f_HL[7] f_HL[8] f_HL[9] f_HL[10] f_HL[11] f_HL[12] f_HL[13] f_HL[14] f_HL[15] f_HL[16] f_HL[17] f_HL[18] f_HL[19] f_HL[20] f_HL[21] f_HL[22] f_HL[23] f_HL[24] f_HL[25] f_HL[26] f_HL[27] f_HL[28]
|
||||
800 421.10795 -13037.462 1.8512626 3051.7064 8 0.31933951 0.4 0.9902351 0.93814672 1.0426311 5.9284526 1380.3372 4781.2974 5.8125 0.070322581 0.00043010753 4.0620002 0.99242754 0.93732488 1.0426311 2.7381277 0 0 0 0 16000 1 1 3 3118.9745 1
|
||||
900 424.48211 -13036.231 1.5461807 1757.5544 7 0.25079261 0.4 0.99160613 0.94071212 1.0485957 5.9284526 1380.3372 4596.991 5.8511111 0.073300418 0.00037979491 4.0620002 0.99224254 0.93732488 1.0485957 2.7381277 0 0 0 0 18000 1 1 3 1803.828 0
|
||||
Loop time of 0.158003 on 4 procs for 100 steps with 2354 atoms
|
||||
|
||||
Step Temp PotEng f_HL f_HL[1] f_HL[2] f_HL[3] f_HL[4] f_HL[5] f_HL[6] f_HL[7] f_HL[8] f_HL[9] f_HL[10] f_HL[11] f_HL[12] f_HL[13] f_HL[14] f_HL[15] f_HL[16] f_HL[17] f_HL[18] f_HL[19] f_HL[20] f_HL[21] f_HL[22] f_HL[23] f_HL[24] f_HL[25] f_HL[26] f_HL[27] f_HL[28]
|
||||
900 424.48211 -13036.231 1.5461807 1757.5544 7 0.25079261 0.4 0.99160613 0.94071212 1.0485957 5.9284526 1380.3372 4596.991 5.8511111 0.073300418 0.00037979491 4.0620002 0.99224254 0.93732488 1.0485957 2.7381277 0 0 0 0 18000 1 1 3 1803.828 0
|
||||
969 424.48211 -13101.694 1.5461807 1757.5544 7 0.25079261 0.4 0.99160613 0.94071212 1.0485957 5.9284526 1380.3372 4596.991 5.4344685 0.073300418 0.00037979491 4.0620002 0.99224254 0.93732488 1.0485957 2.7381277 0 0 0 0 19380 1 1 3 1803.828 0
|
||||
Loop time of 0.165004 on 4 procs for 69 steps with 2354 atoms
|
||||
|
||||
Step Temp PotEng f_HL f_HL[1] f_HL[2] f_HL[3] f_HL[4] f_HL[5] f_HL[6] f_HL[7] f_HL[8] f_HL[9] f_HL[10] f_HL[11] f_HL[12] f_HL[13] f_HL[14] f_HL[15] f_HL[16] f_HL[17] f_HL[18] f_HL[19] f_HL[20] f_HL[21] f_HL[22] f_HL[23] f_HL[24] f_HL[25] f_HL[26] f_HL[27] f_HL[28]
|
||||
900 424.48211 -13036.231 1.5462201 1757.5544 7 0.25079261 0.4 0.99160613 0.94071212 1.0485957 5.9284526 1380.3372 4596.991 5.8511111 0.073300418 0.00037979491 4.0620002 0.99224254 0.93732488 1.0485957 2.7381277 0 0 0 0 18000 1 1 3 1803.5841 0
|
||||
1000 392.14281 -13033.226 1.3114425 4884.4012 6 0.28781471 0.4 0.99342697 0.93855058 1.0449678 5.9284526 1380.3372 4420.7581 5.862 0.076765609 0.00034118048 4.0620002 0.99230204 0.93732488 1.0514799 2.7381277 0 0 0 0 20000 1 1 3 6648.5089 0
|
||||
Loop time of 0.159004 on 4 procs for 100 steps with 2354 atoms
|
||||
|
||||
Step Temp PotEng f_HL f_HL[1] f_HL[2] f_HL[3] f_HL[4] f_HL[5] f_HL[6] f_HL[7] f_HL[8] f_HL[9] f_HL[10] f_HL[11] f_HL[12] f_HL[13] f_HL[14] f_HL[15] f_HL[16] f_HL[17] f_HL[18] f_HL[19] f_HL[20] f_HL[21] f_HL[22] f_HL[23] f_HL[24] f_HL[25] f_HL[26] f_HL[27] f_HL[28]
|
||||
1000 392.14281 -13033.226 1.3114425 4884.4012 6 0.28781471 0.4 0.99342697 0.93855058 1.0449678 5.9284526 1380.3372 4420.7581 5.862 0.076765609 0.00034118048 4.0620002 0.99230204 0.93732488 1.0514799 2.7381277 0 0 0 0 20000 1 1 3 6648.5089 0
|
||||
1070 392.14281 -13101.694 1.3114425 4884.4012 6 0.28781471 0.4 0.99342697 0.93855058 1.0449678 5.9284526 1380.3372 4420.7581 5.4785047 0.076765609 0.00034118048 4.0620002 0.99230204 0.93732488 1.0514799 2.7381277 0 0 0 0 21400 1 1 3 6648.5089 0
|
||||
Loop time of 0.167004 on 4 procs for 70 steps with 2354 atoms
|
||||
|
||||
Step Temp PotEng f_HL f_HL[1] f_HL[2] f_HL[3] f_HL[4] f_HL[5] f_HL[6] f_HL[7] f_HL[8] f_HL[9] f_HL[10] f_HL[11] f_HL[12] f_HL[13] f_HL[14] f_HL[15] f_HL[16] f_HL[17] f_HL[18] f_HL[19] f_HL[20] f_HL[21] f_HL[22] f_HL[23] f_HL[24] f_HL[25] f_HL[26] f_HL[27] f_HL[28]
|
||||
1000 392.14281 -13033.226 1.3113308 4884.4012 6 0.28781471 0.4 0.99342697 0.93855058 1.0449678 5.9284526 1380.3372 4420.7581 5.862 0.076765609 0.00034118048 4.0620002 0.99230204 0.93732488 1.0514799 2.7381277 0 0 0 0 20000 1 1 3 6627.3707 0
|
||||
1100 403.51397 -13035.66 0.54686506 3968.0952 5 0.36081738 0.4 0.99442104 0.93685489 1.0457452 5.9284526 1380.3372 4324.6709 5.89 0.077944127 0.00030868961 4.0620002 0.99241625 0.93604385 1.0514799 2.7381277 0 0 0 0 22000 1 1 3 1724.5221 2
|
||||
Loop time of 0.143003 on 4 procs for 100 steps with 2354 atoms
|
||||
|
||||
Step Temp PotEng f_HL f_HL[1] f_HL[2] f_HL[3] f_HL[4] f_HL[5] f_HL[6] f_HL[7] f_HL[8] f_HL[9] f_HL[10] f_HL[11] f_HL[12] f_HL[13] f_HL[14] f_HL[15] f_HL[16] f_HL[17] f_HL[18] f_HL[19] f_HL[20] f_HL[21] f_HL[22] f_HL[23] f_HL[24] f_HL[25] f_HL[26] f_HL[27] f_HL[28]
|
||||
1100 403.51397 -13035.66 0.54686506 3968.0952 5 0.36081738 0.4 0.99442104 0.93685489 1.0457452 5.9284526 1380.3372 4324.6709 5.89 0.077944127 0.00030868961 4.0620002 0.99241625 0.93604385 1.0514799 2.7381277 0 0 0 0 22000 1 1 3 1724.5221 2
|
||||
1170 403.51397 -13101.694 0.54686506 3968.0952 5 0.36081738 0.4 0.99442104 0.93685489 1.0457452 5.9284526 1380.3372 4324.6709 5.5376068 0.077944127 0.00030868961 4.0620002 0.99241625 0.93604385 1.0514799 2.7381277 0 0 0 0 23400 1 1 3 1724.5221 2
|
||||
Loop time of 0.134003 on 4 procs for 70 steps with 2354 atoms
|
||||
|
||||
Step Temp PotEng f_HL f_HL[1] f_HL[2] f_HL[3] f_HL[4] f_HL[5] f_HL[6] f_HL[7] f_HL[8] f_HL[9] f_HL[10] f_HL[11] f_HL[12] f_HL[13] f_HL[14] f_HL[15] f_HL[16] f_HL[17] f_HL[18] f_HL[19] f_HL[20] f_HL[21] f_HL[22] f_HL[23] f_HL[24] f_HL[25] f_HL[26] f_HL[27] f_HL[28]
|
||||
1100 403.51397 -13035.66 0.54686188 3968.0952 5 0.36081738 0.4 0.99442104 0.93685489 1.0457452 5.9284526 1380.3372 4324.6709 5.89 0.077944127 0.00030868961 4.0620002 0.99241625 0.93604385 1.0514799 2.7381277 0 0 0 0 22000 1 1 3 1722.7748 2
|
||||
1200 407.58933 -13037.757 0.83605065 5192.3954 5 0.3055123 0.4 0.99647568 0.93650885 1.0519936 5.9284526 1380.3372 4188.034 5.8883333 0.092838947 0.0022643646 4.0620002 0.99266277 0.9344152 1.0519936 2.7381277 0 0 0 0 24000 1 1 3 3708.6014 1
|
||||
Loop time of 0.127003 on 4 procs for 100 steps with 2354 atoms
|
||||
|
||||
Step Temp PotEng f_HL f_HL[1] f_HL[2] f_HL[3] f_HL[4] f_HL[5] f_HL[6] f_HL[7] f_HL[8] f_HL[9] f_HL[10] f_HL[11] f_HL[12] f_HL[13] f_HL[14] f_HL[15] f_HL[16] f_HL[17] f_HL[18] f_HL[19] f_HL[20] f_HL[21] f_HL[22] f_HL[23] f_HL[24] f_HL[25] f_HL[26] f_HL[27] f_HL[28]
|
||||
1200 407.58933 -13037.757 0.83605065 5192.3954 5 0.3055123 0.4 0.99647568 0.93650885 1.0519936 5.9284526 1380.3372 4188.034 5.8883333 0.092838947 0.0022643646 4.0620002 0.99266277 0.9344152 1.0519936 2.7381277 0 0 0 0 24000 1 1 3 3708.6014 1
|
||||
1275 407.58933 -13101.694 0.83605065 5192.3954 5 0.3055123 0.4 0.99647568 0.93650885 1.0519936 5.9284526 1380.3372 4188.034 5.5419608 0.092838947 0.0022643646 4.0620002 0.99266277 0.9344152 1.0519936 2.7381277 0 0 0 0 25500 1 1 3 3708.6014 1
|
||||
Loop time of 0.147004 on 4 procs for 75 steps with 2354 atoms
|
||||
|
||||
Step Temp PotEng f_HL f_HL[1] f_HL[2] f_HL[3] f_HL[4] f_HL[5] f_HL[6] f_HL[7] f_HL[8] f_HL[9] f_HL[10] f_HL[11] f_HL[12] f_HL[13] f_HL[14] f_HL[15] f_HL[16] f_HL[17] f_HL[18] f_HL[19] f_HL[20] f_HL[21] f_HL[22] f_HL[23] f_HL[24] f_HL[25] f_HL[26] f_HL[27] f_HL[28]
|
||||
1200 407.58933 -13037.757 0.83600436 5192.3954 5 0.3055123 0.4 0.99647568 0.93650885 1.0519936 5.9284526 1380.3372 4188.034 5.8883333 0.092838947 0.0022643646 4.0620002 0.99266277 0.9344152 1.0519936 2.7381277 0 0 0 0 24000 1 1 3 3695.4259 1
|
||||
1300 397.34752 -13035.27 1.143529 3889.5642 6 0.59455796 0.4 0.99734951 0.93577374 1.0582257 5.9284526 1380.3372 4130.5503 5.9123077 0.094977882 0.002081707 4.1048198 0.99297572 0.9344152 1.0582257 2.7381277 0 0 0 0 26000 1 1 3 2236.4525 2
|
||||
Loop time of 0.129003 on 4 procs for 100 steps with 2354 atoms
|
||||
|
||||
Step Temp PotEng f_HL f_HL[1] f_HL[2] f_HL[3] f_HL[4] f_HL[5] f_HL[6] f_HL[7] f_HL[8] f_HL[9] f_HL[10] f_HL[11] f_HL[12] f_HL[13] f_HL[14] f_HL[15] f_HL[16] f_HL[17] f_HL[18] f_HL[19] f_HL[20] f_HL[21] f_HL[22] f_HL[23] f_HL[24] f_HL[25] f_HL[26] f_HL[27] f_HL[28]
|
||||
1300 397.34752 -13035.27 1.143529 3889.5642 6 0.59455796 0.4 0.99734951 0.93577374 1.0582257 5.9284526 1380.3372 4130.5503 5.9123077 0.094977882 0.002081707 4.1048198 0.99297572 0.9344152 1.0582257 2.7381277 0 0 0 0 26000 1 1 3 2236.4525 2
|
||||
1379 397.34752 -13102.882 1.143529 3889.5642 6 0.59455796 0.4 0.99734951 0.93577374 1.0582257 5.9284526 1380.3372 4130.5503 5.5736041 0.094977882 0.002081707 4.1048198 0.99297572 0.9344152 1.0582257 2.7381277 0 0 0 0 27580 1 1 3 2236.4525 2
|
||||
Loop time of 0.130003 on 4 procs for 79 steps with 2354 atoms
|
||||
|
||||
Step Temp PotEng f_HL f_HL[1] f_HL[2] f_HL[3] f_HL[4] f_HL[5] f_HL[6] f_HL[7] f_HL[8] f_HL[9] f_HL[10] f_HL[11] f_HL[12] f_HL[13] f_HL[14] f_HL[15] f_HL[16] f_HL[17] f_HL[18] f_HL[19] f_HL[20] f_HL[21] f_HL[22] f_HL[23] f_HL[24] f_HL[25] f_HL[26] f_HL[27] f_HL[28]
|
||||
1300 397.34752 -13035.27 0.8513344 3888.4728 5 0.43479061 0.4 0.99706967 0.93577374 1.0582257 5.9301165 1379.4348 4130.5503 5.9123077 0.094977882 0.002081707 4.1048198 0.99297572 0.9344152 1.0582257 2.7473869 0 0 0 0 26000 2 2 7 1674.6282 2
|
||||
1400 406.75788 -13035.822 0.98339012 2583.5703 5 0.26687439 0.4 0.99725016 0.93341809 1.0565516 5.9301165 1379.4348 4125.2065 5.9 0.09503632 0.001937046 4.1048198 0.99327179 0.93335055 1.0582257 2.7473869 0 0 0 0 28000 2 2 7 1900.8002 0
|
||||
Loop time of 0.145003 on 4 procs for 100 steps with 2354 atoms
|
||||
|
||||
Step Temp PotEng f_HL f_HL[1] f_HL[2] f_HL[3] f_HL[4] f_HL[5] f_HL[6] f_HL[7] f_HL[8] f_HL[9] f_HL[10] f_HL[11] f_HL[12] f_HL[13] f_HL[14] f_HL[15] f_HL[16] f_HL[17] f_HL[18] f_HL[19] f_HL[20] f_HL[21] f_HL[22] f_HL[23] f_HL[24] f_HL[25] f_HL[26] f_HL[27] f_HL[28]
|
||||
1400 406.75788 -13035.822 0.98339012 2583.5703 5 0.26687439 0.4 0.99725016 0.93341809 1.0565516 5.9301165 1379.4348 4125.2065 5.9 0.09503632 0.001937046 4.1048198 0.99327179 0.93335055 1.0582257 2.7473869 0 0 0 0 28000 2 2 7 1900.8002 0
|
||||
1471 406.75788 -13102.882 0.98339012 2583.5703 5 0.26687439 0.4 0.99725016 0.93341809 1.0565516 5.9301165 1379.4348 4125.2065 5.6152277 0.09503632 0.001937046 4.1048198 0.99327179 0.93335055 1.0582257 2.7473869 0 0 0 0 29420 2 2 7 1900.8002 0
|
||||
Loop time of 0.134003 on 4 procs for 71 steps with 2354 atoms
|
||||
|
||||
Step Temp PotEng f_HL f_HL[1] f_HL[2] f_HL[3] f_HL[4] f_HL[5] f_HL[6] f_HL[7] f_HL[8] f_HL[9] f_HL[10] f_HL[11] f_HL[12] f_HL[13] f_HL[14] f_HL[15] f_HL[16] f_HL[17] f_HL[18] f_HL[19] f_HL[20] f_HL[21] f_HL[22] f_HL[23] f_HL[24] f_HL[25] f_HL[26] f_HL[27] f_HL[28]
|
||||
1400 406.75788 -13035.822 0.98339747 2583.5703 5 0.26687439 0.4 0.99725016 0.93341809 1.0565516 5.9301165 1379.4348 4125.2065 5.9 0.09503632 0.001937046 4.1048198 0.99327179 0.93335055 1.0582257 2.7473869 0 0 0 0 28000 2 2 7 1898.7054 0
|
||||
1500 403.04712 -13038.033 1.7734093 2587.2539 8 0.26021596 0.4 0.99949004 0.93136824 1.0627109 5.9301165 1379.4348 4021.2913 5.914 0.094465111 0.0018036298 4.1048198 0.99360825 0.93115568 1.0627109 2.7473869 0 0 0 0 30000 2 2 7 4239.5287 0
|
||||
Loop time of 0.124003 on 4 procs for 100 steps with 2354 atoms
|
||||
|
||||
Step Temp PotEng f_HL f_HL[1] f_HL[2] f_HL[3] f_HL[4] f_HL[5] f_HL[6] f_HL[7] f_HL[8] f_HL[9] f_HL[10] f_HL[11] f_HL[12] f_HL[13] f_HL[14] f_HL[15] f_HL[16] f_HL[17] f_HL[18] f_HL[19] f_HL[20] f_HL[21] f_HL[22] f_HL[23] f_HL[24] f_HL[25] f_HL[26] f_HL[27] f_HL[28]
|
||||
1500 403.04712 -13038.033 1.7734093 2587.2539 8 0.26021596 0.4 0.99949004 0.93136824 1.0627109 5.9301165 1379.4348 4021.2913 5.914 0.094465111 0.0018036298 4.1048198 0.99360825 0.93115568 1.0627109 2.7473869 0 0 0 0 30000 2 2 7 4239.5287 0
|
||||
1568 403.04712 -13102.882 1.7734093 2587.2539 8 0.26021596 0.4 0.99949004 0.93136824 1.0627109 5.9301165 1379.4348 4021.2913 5.6575255 0.094465111 0.0018036298 4.1048198 0.99360825 0.93115568 1.0627109 2.7473869 0 0 0 0 31360 2 2 7 4239.5287 0
|
||||
Loop time of 0.135003 on 4 procs for 68 steps with 2354 atoms
|
||||
|
||||
Step Temp PotEng f_HL f_HL[1] f_HL[2] f_HL[3] f_HL[4] f_HL[5] f_HL[6] f_HL[7] f_HL[8] f_HL[9] f_HL[10] f_HL[11] f_HL[12] f_HL[13] f_HL[14] f_HL[15] f_HL[16] f_HL[17] f_HL[18] f_HL[19] f_HL[20] f_HL[21] f_HL[22] f_HL[23] f_HL[24] f_HL[25] f_HL[26] f_HL[27] f_HL[28]
|
||||
1500 403.04712 -13038.033 1.7733495 2587.2539 8 0.26021596 0.4 0.99949004 0.93136824 1.0627109 5.9301165 1379.4348 4021.2913 5.914 0.094465111 0.0018036298 4.1048198 0.99360825 0.93115568 1.0627109 2.7473869 0 0 0 0 30000 2 2 7 4227.4184 0
|
||||
1600 413.63587 -13039.863 0.67705876 2150.6698 5 0.32653141 0.4 1.0004587 0.9309105 1.06525 5.9301165 1379.4348 3981.2133 5.93375 0.090478197 0.0016852749 4.1048198 0.99397193 0.92879897 1.06525 2.7473869 0 0 0 0 32000 2 2 7 822.48747 1
|
||||
Loop time of 0.132003 on 4 procs for 100 steps with 2354 atoms
|
||||
|
||||
Step Temp PotEng f_HL f_HL[1] f_HL[2] f_HL[3] f_HL[4] f_HL[5] f_HL[6] f_HL[7] f_HL[8] f_HL[9] f_HL[10] f_HL[11] f_HL[12] f_HL[13] f_HL[14] f_HL[15] f_HL[16] f_HL[17] f_HL[18] f_HL[19] f_HL[20] f_HL[21] f_HL[22] f_HL[23] f_HL[24] f_HL[25] f_HL[26] f_HL[27] f_HL[28]
|
||||
1600 413.63587 -13039.863 0.67705876 2150.6698 5 0.32653141 0.4 1.0004587 0.9309105 1.06525 5.9301165 1379.4348 3981.2133 5.93375 0.090478197 0.0016852749 4.1048198 0.99397193 0.92879897 1.06525 2.7473869 0 0 0 0 32000 2 2 7 822.48747 1
|
||||
1669 413.63587 -13102.882 0.67705876 2150.6698 5 0.32653141 0.4 1.0004587 0.9309105 1.06525 5.9301165 1379.4348 3981.2133 5.6884362 0.090478197 0.0016852749 4.1048198 0.99397193 0.92879897 1.06525 2.7473869 0 0 0 0 33380 2 2 7 822.48747 1
|
||||
Loop time of 0.135003 on 4 procs for 69 steps with 2354 atoms
|
||||
|
||||
Step Temp PotEng f_HL f_HL[1] f_HL[2] f_HL[3] f_HL[4] f_HL[5] f_HL[6] f_HL[7] f_HL[8] f_HL[9] f_HL[10] f_HL[11] f_HL[12] f_HL[13] f_HL[14] f_HL[15] f_HL[16] f_HL[17] f_HL[18] f_HL[19] f_HL[20] f_HL[21] f_HL[22] f_HL[23] f_HL[24] f_HL[25] f_HL[26] f_HL[27] f_HL[28]
|
||||
1600 413.63587 -13039.863 0.67707996 2150.6698 5 0.32653141 0.4 1.0004587 0.9309105 1.06525 5.9301165 1379.4348 3981.2133 5.93375 0.090478197 0.0016852749 4.1048198 0.99397193 0.92879897 1.06525 2.7473869 0 0 0 0 32000 2 2 7 822.44597 1
|
||||
1700 410.04422 -13040.035 1.0190943 1598.6072 7 0.29206253 0.4 1.0030056 0.92869822 1.0714971 5.9301165 1379.4348 3886.4362 5.9435294 0.093527316 0.0015835313 4.1048198 0.99441728 0.92869822 1.0714971 2.7473869 0 0 0 0 34000 2 2 7 1041.7855 0
|
||||
Loop time of 0.129003 on 4 procs for 100 steps with 2354 atoms
|
||||
|
||||
Step Temp PotEng f_HL f_HL[1] f_HL[2] f_HL[3] f_HL[4] f_HL[5] f_HL[6] f_HL[7] f_HL[8] f_HL[9] f_HL[10] f_HL[11] f_HL[12] f_HL[13] f_HL[14] f_HL[15] f_HL[16] f_HL[17] f_HL[18] f_HL[19] f_HL[20] f_HL[21] f_HL[22] f_HL[23] f_HL[24] f_HL[25] f_HL[26] f_HL[27] f_HL[28]
|
||||
1700 410.04422 -13040.035 1.0190943 1598.6072 7 0.29206253 0.4 1.0030056 0.92869822 1.0714971 5.9301165 1379.4348 3886.4362 5.9435294 0.093527316 0.0015835313 4.1048198 0.99441728 0.92869822 1.0714971 2.7473869 0 0 0 0 34000 2 2 7 1041.7855 0
|
||||
1770 410.04422 -13102.882 1.0190943 1598.6072 7 0.29206253 0.4 1.0030056 0.92869822 1.0714971 5.9301165 1379.4348 3886.4362 5.7084746 0.093527316 0.0015835313 4.1048198 0.99441728 0.92869822 1.0714971 2.7473869 0 0 0 0 35400 2 2 7 1041.7855 0
|
||||
Loop time of 0.145004 on 4 procs for 70 steps with 2354 atoms
|
||||
|
||||
Step Temp PotEng f_HL f_HL[1] f_HL[2] f_HL[3] f_HL[4] f_HL[5] f_HL[6] f_HL[7] f_HL[8] f_HL[9] f_HL[10] f_HL[11] f_HL[12] f_HL[13] f_HL[14] f_HL[15] f_HL[16] f_HL[17] f_HL[18] f_HL[19] f_HL[20] f_HL[21] f_HL[22] f_HL[23] f_HL[24] f_HL[25] f_HL[26] f_HL[27] f_HL[28]
|
||||
1700 410.04422 -13040.035 1.0191295 1598.6072 7 0.29206253 0.4 1.0030056 0.92869822 1.0714971 5.9301165 1379.4348 3886.4362 5.9435294 0.093527316 0.0015835313 4.1048198 0.99441728 0.92869822 1.0714971 2.7473869 0 0 0 0 34000 2 2 7 1041.6898 0
|
||||
1800 413.56333 -13039.872 1.6705072 5357.337 7 0.28802305 0.4 1.0045556 0.92823157 1.0777313 5.9301165 1379.4348 3837.633 5.9366667 0.095545574 0.0014972862 4.1048198 0.99496874 0.92821036 1.0777313 2.7473869 0 0 0 0 36000 2 2 7 7008.708 0
|
||||
Loop time of 0.157003 on 4 procs for 100 steps with 2354 atoms
|
||||
|
||||
Step Temp PotEng f_HL f_HL[1] f_HL[2] f_HL[3] f_HL[4] f_HL[5] f_HL[6] f_HL[7] f_HL[8] f_HL[9] f_HL[10] f_HL[11] f_HL[12] f_HL[13] f_HL[14] f_HL[15] f_HL[16] f_HL[17] f_HL[18] f_HL[19] f_HL[20] f_HL[21] f_HL[22] f_HL[23] f_HL[24] f_HL[25] f_HL[26] f_HL[27] f_HL[28]
|
||||
1800 413.56333 -13039.872 1.6705072 5357.337 7 0.28802305 0.4 1.0045556 0.92823157 1.0777313 5.9301165 1379.4348 3837.633 5.9366667 0.095545574 0.0014972862 4.1048198 0.99496874 0.92821036 1.0777313 2.7473869 0 0 0 0 36000 2 2 7 7008.708 0
|
||||
1868 413.56333 -13102.882 1.6705072 5357.337 7 0.28802305 0.4 1.0045556 0.92823157 1.0777313 5.9301165 1379.4348 3837.633 5.7205567 0.095545574 0.0014972862 4.1048198 0.99496874 0.92821036 1.0777313 2.7473869 0 0 0 0 37360 2 2 7 7008.708 0
|
||||
Loop time of 0.143003 on 4 procs for 68 steps with 2354 atoms
|
||||
|
||||
Step Temp PotEng f_HL f_HL[1] f_HL[2] f_HL[3] f_HL[4] f_HL[5] f_HL[6] f_HL[7] f_HL[8] f_HL[9] f_HL[10] f_HL[11] f_HL[12] f_HL[13] f_HL[14] f_HL[15] f_HL[16] f_HL[17] f_HL[18] f_HL[19] f_HL[20] f_HL[21] f_HL[22] f_HL[23] f_HL[24] f_HL[25] f_HL[26] f_HL[27] f_HL[28]
|
||||
1800 413.56333 -13039.872 1.6703547 5357.337 7 0.28802305 0.4 1.0045556 0.92823157 1.0777313 5.9301165 1379.4348 3837.633 5.9366667 0.095545574 0.0014972862 4.1048198 0.99496874 0.92821036 1.0777313 2.7473869 0 0 0 0 36000 2 2 7 6990.9088 0
|
||||
1900 389.96327 -13036.384 0.50418526 2970.8471 5 0.2897091 0.4 1.0069357 0.92635421 1.083738 5.9301165 1379.4348 3766.0095 5.9652632 0.092376919 0.0014116817 4.1048198 0.9955231 0.92635421 1.083738 2.7473869 0 0 0 0 38000 2 2 7 102.84786 0
|
||||
Loop time of 0.161004 on 4 procs for 100 steps with 2354 atoms
|
||||
|
||||
Step Temp PotEng f_HL f_HL[1] f_HL[2] f_HL[3] f_HL[4] f_HL[5] f_HL[6] f_HL[7] f_HL[8] f_HL[9] f_HL[10] f_HL[11] f_HL[12] f_HL[13] f_HL[14] f_HL[15] f_HL[16] f_HL[17] f_HL[18] f_HL[19] f_HL[20] f_HL[21] f_HL[22] f_HL[23] f_HL[24] f_HL[25] f_HL[26] f_HL[27] f_HL[28]
|
||||
1900 389.96327 -13036.384 0.50418526 2970.8471 5 0.2897091 0.4 1.0069357 0.92635421 1.083738 5.9301165 1379.4348 3766.0095 5.9652632 0.092376919 0.0014116817 4.1048198 0.9955231 0.92635421 1.083738 2.7473869 0 0 0 0 38000 2 2 7 102.84786 0
|
||||
1970 389.96327 -13102.882 0.50418526 2970.8471 5 0.2897091 0.4 1.0069357 0.92635421 1.083738 5.9301165 1379.4348 3766.0095 5.7532995 0.092376919 0.0014116817 4.1048198 0.9955231 0.92635421 1.083738 2.7473869 0 0 0 0 39400 2 2 7 102.84786 0
|
||||
Loop time of 0.221005 on 4 procs for 70 steps with 2354 atoms
|
||||
|
||||
Step Temp PotEng f_HL f_HL[1] f_HL[2] f_HL[3] f_HL[4] f_HL[5] f_HL[6] f_HL[7] f_HL[8] f_HL[9] f_HL[10] f_HL[11] f_HL[12] f_HL[13] f_HL[14] f_HL[15] f_HL[16] f_HL[17] f_HL[18] f_HL[19] f_HL[20] f_HL[21] f_HL[22] f_HL[23] f_HL[24] f_HL[25] f_HL[26] f_HL[27] f_HL[28]
|
||||
1900 389.96327 -13036.384 0.50421483 2970.8471 5 0.2897091 0.4 1.0069357 0.92635421 1.083738 5.9301165 1379.4348 3766.0095 5.9652632 0.092376919 0.0014116817 4.1048198 0.9955231 0.92635421 1.083738 2.7473869 0 0 0 0 38000 2 2 7 102.91265 0
|
||||
2000 397.57054 -13037.793 1.296998 2702.0288 7 0.3344139 0.4 1.0080872 0.9254519 1.089981 5.9301165 1379.4348 3740.858 5.9815 0.094708685 0.0013374572 4.1048198 0.99612398 0.9252451 1.089981 2.7473869 0 0 0 0 40000 2 2 7 2970.9196 1
|
||||
Loop time of 0.125003 on 4 procs for 100 steps with 2354 atoms
|
||||
|
||||
Step Temp PotEng f_HL f_HL[1] f_HL[2] f_HL[3] f_HL[4] f_HL[5] f_HL[6] f_HL[7] f_HL[8] f_HL[9] f_HL[10] f_HL[11] f_HL[12] f_HL[13] f_HL[14] f_HL[15] f_HL[16] f_HL[17] f_HL[18] f_HL[19] f_HL[20] f_HL[21] f_HL[22] f_HL[23] f_HL[24] f_HL[25] f_HL[26] f_HL[27] f_HL[28]
|
||||
2000 397.57054 -13037.793 1.296998 2702.0288 7 0.3344139 0.4 1.0080872 0.9254519 1.089981 5.9301165 1379.4348 3740.858 5.9815 0.094708685 0.0013374572 4.1048198 0.99612398 0.9252451 1.089981 2.7473869 0 0 0 0 40000 2 2 7 2970.9196 1
|
||||
2074 397.57054 -13102.882 1.296998 2702.0288 7 0.3344139 0.4 1.0080872 0.9254519 1.089981 5.9301165 1379.4348 3740.858 5.768081 0.094708685 0.0013374572 4.1048198 0.99612398 0.9252451 1.089981 2.7473869 0 0 0 0 41480 2 2 7 2970.9196 1
|
||||
Loop time of 0.138003 on 4 procs for 74 steps with 2354 atoms
|
||||
|
||||
Final hyper stats ...
|
||||
|
||||
Cummulative quantities for fix hyper:
|
||||
hyper time = 40000
|
||||
time boost factor = 4000
|
||||
event timesteps = 2
|
||||
# of atoms in events = 2
|
||||
Quantities for this hyper run:
|
||||
event timesteps = 2
|
||||
# of atoms in events = 2
|
||||
max length of any bond = 4.10482
|
||||
max drift distance of any atom = 2.74739
|
||||
fraction of biased bonds with zero bias = 0.0947087
|
||||
fraction of biased bonds with negative strain = 0.00133746
|
||||
Current quantities:
|
||||
ave bonds/atom = 5.93012
|
||||
Cummulative quantities specific to fix hyper/local:
|
||||
# of new bonds formed = 7
|
||||
max bonds/atom = 12
|
||||
Quantities for this hyper run specific to fix hyper/local:
|
||||
ave boost for all bonds/step = 3740.86
|
||||
ave biased bonds/step = 5.9815
|
||||
ave bias coeff of all bonds = 0.996124
|
||||
min bias coeff of any bond = 0.925245
|
||||
max bias coeff of any bond = 1.08998
|
||||
max dist from my subbox of any non-maxstrain bond ghost atom = 0
|
||||
max dist from my box of any bond ghost atom = 0
|
||||
count of bond ghost neighbors not found on reneighbor steps = 0
|
||||
bias overlaps = 0
|
||||
CPU time for bond builds = 0.00900006
|
||||
Current quantities specific to fix hyper/local:
|
||||
neighbor bonds/bond = 1379.43
|
||||
ave boost coeff for all bonds = 1.00809
|
||||
|
||||
Loop time of 6.39915 on 4 procs for 2000 steps with 2354 atoms
|
||||
|
||||
Performance: 135.018 ns/day, 0.178 hours/ns, 312.542 timesteps/s
|
||||
124.8% CPU use with 4 MPI tasks x no OpenMP threads
|
||||
|
||||
Hyper stats:
|
||||
Dynamics time (%) = 2.82706 (44.1788)
|
||||
Quench time (%) = 2.94107 (45.9603)
|
||||
Other time (%) = 0.559511 (8.74353)
|
||||
|
||||
MPI task timing breakdown:
|
||||
Section | min time | avg time | max time |%varavg| %total
|
||||
---------------------------------------------------------------
|
||||
Pair | 4.2581 | 4.3754 | 4.4861 | 4.4 | 68.37
|
||||
Neigh | 0.165 | 0.171 | 0.178 | 1.1 | 2.67
|
||||
Comm | 0.40501 | 0.50426 | 0.58801 | 9.7 | 7.88
|
||||
Output | 0 | 0.00049996 | 0.0019999 | 0.0 | 0.01
|
||||
Modify | 0.74901 | 0.78851 | 0.82701 | 3.4 | 12.32
|
||||
Other | | 0.5595 | | | 8.74
|
||||
|
||||
Nlocal: 588.5 ave 610 max 570 min
|
||||
Histogram: 1 0 0 0 2 0 0 0 0 1
|
||||
Nghost: 1965.75 ave 1984 max 1944 min
|
||||
Histogram: 1 0 0 0 0 1 1 0 0 1
|
||||
Neighs: 13783.2 ave 14264 max 13396 min
|
||||
Histogram: 1 0 0 1 1 0 0 0 0 1
|
||||
FullNghs: 136894 ave 139463 max 134036 min
|
||||
Histogram: 1 0 0 0 1 0 1 0 0 1
|
||||
|
||||
Total # of neighbors = 547576
|
||||
Ave neighs/atom = 232.615
|
||||
Neighbor list builds = 192
|
||||
Dangerous builds = 0
|
||||
Total wall time: 0:00:08
|
||||
@ -39,3 +39,5 @@ fix_modify 2 energy yes
|
||||
|
||||
thermo 10
|
||||
run 50
|
||||
|
||||
message quit
|
||||
|
||||
@ -40,3 +40,5 @@ thermo_style custom step temp epair etotal press xy
|
||||
|
||||
thermo 1000
|
||||
run 50000
|
||||
|
||||
message quit
|
||||
|
||||
17
examples/rerun/README
Normal file
17
examples/rerun/README
Normal file
@ -0,0 +1,17 @@
|
||||
Examples of how to use the rerun and read_dump commands
|
||||
|
||||
in.first - run on any number of procs for any size problem
|
||||
in.rerun - run on same or different proc count for same size problem
|
||||
in.read_dump - ditto to in.rerun
|
||||
|
||||
The thermo output on the same timesteps should be identical
|
||||
to within round-off errors.
|
||||
|
||||
in.rdf.first - produces RDF in rdf.first, 50 bins out to 2.5 sigma
|
||||
in.rdf.rerun - produces RDF in rdf.rerun, 100 bins out to 5 sigma
|
||||
|
||||
In both bases the time averaged RDF is computed 10x times, every 100
|
||||
steps for 1000 total. In the rerun, the pair style cutoff is changed
|
||||
so the RDF can be computed to a longer distance without re-running the
|
||||
simulation. The RDF values in the 2 files should be the same (within
|
||||
round-off) for the first 50 bins.
|
||||
33
examples/rerun/in.first
Normal file
33
examples/rerun/in.first
Normal file
@ -0,0 +1,33 @@
|
||||
# 3d Lennard-Jones melt
|
||||
|
||||
variable x index 1
|
||||
variable y index 1
|
||||
variable z index 1
|
||||
|
||||
variable xx equal 20*$x
|
||||
variable yy equal 20*$y
|
||||
variable zz equal 20*$z
|
||||
|
||||
units lj
|
||||
atom_style atomic
|
||||
|
||||
lattice fcc 0.8442
|
||||
region box block 0 ${xx} 0 ${yy} 0 ${zz}
|
||||
create_box 1 box
|
||||
create_atoms 1 box
|
||||
mass 1 1.0
|
||||
|
||||
velocity all create 1.44 87287 loop geom
|
||||
|
||||
pair_style lj/cut 2.5
|
||||
pair_coeff 1 1 1.0 1.0 2.5
|
||||
|
||||
neighbor 0.3 bin
|
||||
neigh_modify delay 0 every 20 check no
|
||||
|
||||
fix 1 all nve
|
||||
|
||||
dump 1 all custom 100 lj.dump id type x y z vx vy vz
|
||||
|
||||
thermo 100
|
||||
run 1000
|
||||
36
examples/rerun/in.rdf.first
Normal file
36
examples/rerun/in.rdf.first
Normal file
@ -0,0 +1,36 @@
|
||||
# 3d Lennard-Jones melt
|
||||
|
||||
variable x index 1
|
||||
variable y index 1
|
||||
variable z index 1
|
||||
|
||||
variable xx equal 20*$x
|
||||
variable yy equal 20*$y
|
||||
variable zz equal 20*$z
|
||||
|
||||
units lj
|
||||
atom_style atomic
|
||||
|
||||
lattice fcc 0.8442
|
||||
region box block 0 ${xx} 0 ${yy} 0 ${zz}
|
||||
create_box 1 box
|
||||
create_atoms 1 box
|
||||
mass 1 1.0
|
||||
|
||||
velocity all create 1.44 87287 loop geom
|
||||
|
||||
pair_style lj/cut 2.5
|
||||
pair_coeff 1 1 1.0 1.0
|
||||
|
||||
neighbor 0.3 bin
|
||||
neigh_modify delay 0 every 20 check no
|
||||
|
||||
fix 1 all nve
|
||||
|
||||
dump 1 all custom 100 lj.dump id type x y z
|
||||
|
||||
compute myRDF all rdf 50 cutoff 2.5
|
||||
fix 2 all ave/time 100 10 1000 c_myRDF[*] file rdf.first mode vector
|
||||
|
||||
thermo 100
|
||||
run 1000
|
||||
31
examples/rerun/in.rdf.rerun
Normal file
31
examples/rerun/in.rdf.rerun
Normal file
@ -0,0 +1,31 @@
|
||||
# 3d Lennard-Jones melt
|
||||
|
||||
variable x index 1
|
||||
variable y index 1
|
||||
variable z index 1
|
||||
|
||||
variable xx equal 20*$x
|
||||
variable yy equal 20*$y
|
||||
variable zz equal 20*$z
|
||||
|
||||
units lj
|
||||
atom_style atomic
|
||||
|
||||
lattice fcc 0.8442
|
||||
region box block 0 ${xx} 0 ${yy} 0 ${zz}
|
||||
create_box 1 box
|
||||
create_atoms 1 box
|
||||
mass 1 1.0
|
||||
|
||||
pair_style lj/cut 5.0
|
||||
pair_coeff 1 1 1.0 1.0
|
||||
|
||||
neighbor 0.3 bin
|
||||
|
||||
compute myRDF all rdf 100 cutoff 5.0
|
||||
fix 2 all ave/time 100 10 1000 c_myRDF[*] file rdf.rerun mode vector
|
||||
|
||||
thermo 100
|
||||
|
||||
rerun lj.dump dump x y z
|
||||
|
||||
37
examples/rerun/in.read_dump
Normal file
37
examples/rerun/in.read_dump
Normal file
@ -0,0 +1,37 @@
|
||||
# 3d Lennard-Jones melt
|
||||
|
||||
variable x index 1
|
||||
variable y index 1
|
||||
variable z index 1
|
||||
|
||||
variable xx equal 20*$x
|
||||
variable yy equal 20*$y
|
||||
variable zz equal 20*$z
|
||||
|
||||
units lj
|
||||
atom_style atomic
|
||||
|
||||
lattice fcc 0.8442
|
||||
region box block 0 ${xx} 0 ${yy} 0 ${zz}
|
||||
create_box 1 box
|
||||
create_atoms 1 box
|
||||
mass 1 1.0
|
||||
|
||||
pair_style lj/cut 2.5
|
||||
pair_coeff 1 1 1.0 1.0 2.5
|
||||
|
||||
neighbor 0.3 bin
|
||||
|
||||
thermo 100
|
||||
|
||||
read_dump lj.dump 200 x y z vx vy vz
|
||||
run 0 post no
|
||||
|
||||
read_dump lj.dump 800 x y z vx vy vz
|
||||
run 0 post no
|
||||
|
||||
read_dump lj.dump 600 x y z vx vy vz
|
||||
run 0 post no
|
||||
|
||||
read_dump lj.dump 400 x y z vx vy vz
|
||||
run 0 post no
|
||||
29
examples/rerun/in.rerun
Normal file
29
examples/rerun/in.rerun
Normal file
@ -0,0 +1,29 @@
|
||||
# 3d Lennard-Jones melt
|
||||
|
||||
variable x index 1
|
||||
variable y index 1
|
||||
variable z index 1
|
||||
|
||||
variable xx equal 20*$x
|
||||
variable yy equal 20*$y
|
||||
variable zz equal 20*$z
|
||||
|
||||
units lj
|
||||
atom_style atomic
|
||||
|
||||
lattice fcc 0.8442
|
||||
region box block 0 ${xx} 0 ${yy} 0 ${zz}
|
||||
create_box 1 box
|
||||
create_atoms 1 box
|
||||
mass 1 1.0
|
||||
|
||||
pair_style lj/cut 2.5
|
||||
pair_coeff 1 1 1.0 1.0 2.5
|
||||
|
||||
neighbor 0.3 bin
|
||||
|
||||
thermo 100
|
||||
|
||||
rerun lj.dump first 200 last 800 every 200 &
|
||||
dump x y z vx vy vz
|
||||
|
||||
97
examples/rerun/log.09Jan20.first.g++.4
Normal file
97
examples/rerun/log.09Jan20.first.g++.4
Normal file
@ -0,0 +1,97 @@
|
||||
LAMMPS (09 Jan 2020)
|
||||
# 3d Lennard-Jones melt
|
||||
|
||||
variable x index 1
|
||||
variable y index 1
|
||||
variable z index 1
|
||||
|
||||
variable xx equal 20*$x
|
||||
variable xx equal 20*1
|
||||
variable yy equal 20*$y
|
||||
variable yy equal 20*1
|
||||
variable zz equal 20*$z
|
||||
variable zz equal 20*1
|
||||
|
||||
units lj
|
||||
atom_style atomic
|
||||
|
||||
lattice fcc 0.8442
|
||||
Lattice spacing in x,y,z = 1.6796 1.6796 1.6796
|
||||
region box block 0 ${xx} 0 ${yy} 0 ${zz}
|
||||
region box block 0 20 0 ${yy} 0 ${zz}
|
||||
region box block 0 20 0 20 0 ${zz}
|
||||
region box block 0 20 0 20 0 20
|
||||
create_box 1 box
|
||||
Created orthogonal box = (0 0 0) to (33.5919 33.5919 33.5919)
|
||||
1 by 2 by 2 MPI processor grid
|
||||
create_atoms 1 box
|
||||
Created 32000 atoms
|
||||
create_atoms CPU = 0.00173283 secs
|
||||
mass 1 1.0
|
||||
|
||||
velocity all create 1.44 87287 loop geom
|
||||
|
||||
pair_style lj/cut 2.5
|
||||
pair_coeff 1 1 1.0 1.0 2.5
|
||||
|
||||
neighbor 0.3 bin
|
||||
neigh_modify delay 0 every 20 check no
|
||||
|
||||
fix 1 all nve
|
||||
|
||||
dump 1 all custom 100 lj.dump id type x y z vx vy vz
|
||||
|
||||
thermo 100
|
||||
run 1000
|
||||
Neighbor list info ...
|
||||
update every 20 steps, delay 0 steps, check no
|
||||
max neighbors/atom: 2000, page size: 100000
|
||||
master list distance cutoff = 2.8
|
||||
ghost atom cutoff = 2.8
|
||||
binsize = 1.4, bins = 24 24 24
|
||||
1 neighbor lists, perpetual/occasional/extra = 1 0 0
|
||||
(1) pair lj/cut, perpetual
|
||||
attributes: half, newton on
|
||||
pair build: half/bin/atomonly/newton
|
||||
stencil: half/bin/3d/newton
|
||||
bin: standard
|
||||
Per MPI rank memory allocation (min/avg/max) = 7.869 | 7.869 | 7.869 Mbytes
|
||||
Step Temp E_pair E_mol TotEng Press
|
||||
0 1.44 -6.7733681 0 -4.6134356 -5.0197073
|
||||
100 0.7574531 -5.7585055 0 -4.6223613 0.20726105
|
||||
200 0.75953175 -5.7618892 0 -4.6226272 0.20910575
|
||||
300 0.74624286 -5.741962 0 -4.6226327 0.32016436
|
||||
400 0.74155675 -5.7343359 0 -4.6220356 0.3777989
|
||||
500 0.73249345 -5.7206946 0 -4.6219887 0.44253023
|
||||
600 0.72087255 -5.7029314 0 -4.6216563 0.55730354
|
||||
700 0.71489947 -5.693532 0 -4.6212164 0.61322381
|
||||
800 0.70876958 -5.6840594 0 -4.6209382 0.66822293
|
||||
900 0.70799522 -5.6828388 0 -4.6208791 0.66961272
|
||||
1000 0.70325878 -5.6750833 0 -4.6202281 0.7112575
|
||||
Loop time of 6.3349 on 4 procs for 1000 steps with 32000 atoms
|
||||
|
||||
Performance: 68193.673 tau/day, 157.856 timesteps/s
|
||||
99.8% CPU use with 4 MPI tasks x no OpenMP threads
|
||||
|
||||
MPI task timing breakdown:
|
||||
Section | min time | avg time | max time |%varavg| %total
|
||||
---------------------------------------------------------------
|
||||
Pair | 4.3538 | 4.6712 | 5.0021 | 12.8 | 73.74
|
||||
Neigh | 0.59378 | 0.65229 | 0.75202 | 8.0 | 10.30
|
||||
Comm | 0.28101 | 0.69839 | 1.0586 | 38.5 | 11.02
|
||||
Output | 0.21601 | 0.21682 | 0.21718 | 0.1 | 3.42
|
||||
Modify | 0.074002 | 0.074803 | 0.075779 | 0.2 | 1.18
|
||||
Other | | 0.0214 | | | 0.34
|
||||
|
||||
Nlocal: 8000 ave 8049 max 7942 min
|
||||
Histogram: 1 0 0 1 0 0 0 1 0 1
|
||||
Nghost: 8632.5 ave 8685 max 8591 min
|
||||
Histogram: 1 0 0 1 1 0 0 0 0 1
|
||||
Neighs: 299934 ave 303105 max 295137 min
|
||||
Histogram: 1 0 0 0 0 0 1 1 0 1
|
||||
|
||||
Total # of neighbors = 1199738
|
||||
Ave neighs/atom = 37.4918
|
||||
Neighbor list builds = 50
|
||||
Dangerous builds not checked
|
||||
Total wall time: 0:00:06
|
||||
105
examples/rerun/log.09Jan20.rdf.first.g++.4
Normal file
105
examples/rerun/log.09Jan20.rdf.first.g++.4
Normal file
@ -0,0 +1,105 @@
|
||||
LAMMPS (09 Jan 2020)
|
||||
# 3d Lennard-Jones melt
|
||||
|
||||
variable x index 1
|
||||
variable y index 1
|
||||
variable z index 1
|
||||
|
||||
variable xx equal 20*$x
|
||||
variable xx equal 20*1
|
||||
variable yy equal 20*$y
|
||||
variable yy equal 20*1
|
||||
variable zz equal 20*$z
|
||||
variable zz equal 20*1
|
||||
|
||||
units lj
|
||||
atom_style atomic
|
||||
|
||||
lattice fcc 0.8442
|
||||
Lattice spacing in x,y,z = 1.6796 1.6796 1.6796
|
||||
region box block 0 ${xx} 0 ${yy} 0 ${zz}
|
||||
region box block 0 20 0 ${yy} 0 ${zz}
|
||||
region box block 0 20 0 20 0 ${zz}
|
||||
region box block 0 20 0 20 0 20
|
||||
create_box 1 box
|
||||
Created orthogonal box = (0 0 0) to (33.5919 33.5919 33.5919)
|
||||
1 by 2 by 2 MPI processor grid
|
||||
create_atoms 1 box
|
||||
Created 32000 atoms
|
||||
create_atoms CPU = 0.00100017 secs
|
||||
mass 1 1.0
|
||||
|
||||
velocity all create 1.44 87287 loop geom
|
||||
|
||||
pair_style lj/cut 2.5
|
||||
pair_coeff 1 1 1.0 1.0
|
||||
|
||||
neighbor 0.3 bin
|
||||
neigh_modify delay 0 every 20 check no
|
||||
|
||||
fix 1 all nve
|
||||
|
||||
dump 1 all custom 100 lj.dump id type x y z
|
||||
|
||||
compute myRDF all rdf 50 cutoff 2.5
|
||||
fix 2 all ave/time 100 10 1000 c_myRDF[*] file rdf.first mode vector
|
||||
|
||||
thermo 100
|
||||
run 1000
|
||||
Neighbor list info ...
|
||||
update every 20 steps, delay 0 steps, check no
|
||||
max neighbors/atom: 2000, page size: 100000
|
||||
master list distance cutoff = 2.8
|
||||
ghost atom cutoff = 2.8
|
||||
binsize = 1.4, bins = 24 24 24
|
||||
2 neighbor lists, perpetual/occasional/extra = 1 1 0
|
||||
(1) pair lj/cut, perpetual
|
||||
attributes: half, newton on
|
||||
pair build: half/bin/atomonly/newton
|
||||
stencil: half/bin/3d/newton
|
||||
bin: standard
|
||||
(2) compute rdf, occasional
|
||||
attributes: half, newton on, cut 2.8
|
||||
pair build: half/bin/atomonly/newton
|
||||
stencil: half/bin/3d/newton
|
||||
bin: standard
|
||||
Per MPI rank memory allocation (min/avg/max) = 8.487 | 8.487 | 8.487 Mbytes
|
||||
Step Temp E_pair E_mol TotEng Press
|
||||
0 1.44 -6.7733681 0 -4.6134356 -5.0197073
|
||||
100 0.7574531 -5.7585055 0 -4.6223613 0.20726105
|
||||
200 0.75953175 -5.7618892 0 -4.6226272 0.20910575
|
||||
300 0.74624286 -5.741962 0 -4.6226327 0.32016436
|
||||
400 0.74155675 -5.7343359 0 -4.6220356 0.3777989
|
||||
500 0.73249345 -5.7206946 0 -4.6219887 0.44253023
|
||||
600 0.72087255 -5.7029314 0 -4.6216563 0.55730354
|
||||
700 0.71489947 -5.693532 0 -4.6212164 0.61322381
|
||||
800 0.70876958 -5.6840594 0 -4.6209382 0.66822293
|
||||
900 0.70799522 -5.6828388 0 -4.6208791 0.66961272
|
||||
1000 0.70325878 -5.6750833 0 -4.6202281 0.7112575
|
||||
Loop time of 7.44016 on 4 procs for 1000 steps with 32000 atoms
|
||||
|
||||
Performance: 58063.267 tau/day, 134.406 timesteps/s
|
||||
99.7% CPU use with 4 MPI tasks x no OpenMP threads
|
||||
|
||||
MPI task timing breakdown:
|
||||
Section | min time | avg time | max time |%varavg| %total
|
||||
---------------------------------------------------------------
|
||||
Pair | 5.3881 | 5.5809 | 5.7111 | 5.4 | 75.01
|
||||
Neigh | 0.80101 | 0.82776 | 0.85702 | 2.2 | 11.13
|
||||
Comm | 0.31801 | 0.48426 | 0.72201 | 22.5 | 6.51
|
||||
Output | 0.17801 | 0.17801 | 0.17801 | 0.0 | 2.39
|
||||
Modify | 0.31201 | 0.33076 | 0.33701 | 1.9 | 4.45
|
||||
Other | | 0.0385 | | | 0.52
|
||||
|
||||
Nlocal: 8000 ave 8049 max 7942 min
|
||||
Histogram: 1 0 0 1 0 0 0 1 0 1
|
||||
Nghost: 8632.5 ave 8685 max 8591 min
|
||||
Histogram: 1 0 0 1 1 0 0 0 0 1
|
||||
Neighs: 299934 ave 303105 max 295137 min
|
||||
Histogram: 1 0 0 0 0 0 1 1 0 1
|
||||
|
||||
Total # of neighbors = 1199738
|
||||
Ave neighs/atom = 37.4918
|
||||
Neighbor list builds = 50
|
||||
Dangerous builds not checked
|
||||
Total wall time: 0:00:07
|
||||
100
examples/rerun/log.09Jan20.rdf.rerun.g++.4
Normal file
100
examples/rerun/log.09Jan20.rdf.rerun.g++.4
Normal file
@ -0,0 +1,100 @@
|
||||
LAMMPS (09 Jan 2020)
|
||||
# 3d Lennard-Jones melt
|
||||
|
||||
variable x index 1
|
||||
variable y index 1
|
||||
variable z index 1
|
||||
|
||||
variable xx equal 20*$x
|
||||
variable xx equal 20*1
|
||||
variable yy equal 20*$y
|
||||
variable yy equal 20*1
|
||||
variable zz equal 20*$z
|
||||
variable zz equal 20*1
|
||||
|
||||
units lj
|
||||
atom_style atomic
|
||||
|
||||
lattice fcc 0.8442
|
||||
Lattice spacing in x,y,z = 1.6796 1.6796 1.6796
|
||||
region box block 0 ${xx} 0 ${yy} 0 ${zz}
|
||||
region box block 0 20 0 ${yy} 0 ${zz}
|
||||
region box block 0 20 0 20 0 ${zz}
|
||||
region box block 0 20 0 20 0 20
|
||||
create_box 1 box
|
||||
Created orthogonal box = (0 0 0) to (33.5919 33.5919 33.5919)
|
||||
1 by 2 by 2 MPI processor grid
|
||||
create_atoms 1 box
|
||||
Created 32000 atoms
|
||||
create_atoms CPU = 0.00183487 secs
|
||||
mass 1 1.0
|
||||
|
||||
pair_style lj/cut 5.0
|
||||
pair_coeff 1 1 1.0 1.0
|
||||
|
||||
neighbor 0.3 bin
|
||||
|
||||
compute myRDF all rdf 100 cutoff 5.0
|
||||
fix 2 all ave/time 100 10 1000 c_myRDF[*] file rdf.rerun mode vector
|
||||
|
||||
thermo 100
|
||||
|
||||
rerun lj.dump dump x y z
|
||||
Neighbor list info ...
|
||||
update every 1 steps, delay 10 steps, check yes
|
||||
max neighbors/atom: 2000, page size: 100000
|
||||
master list distance cutoff = 5.3
|
||||
ghost atom cutoff = 5.3
|
||||
binsize = 2.65, bins = 13 13 13
|
||||
2 neighbor lists, perpetual/occasional/extra = 1 1 0
|
||||
(1) pair lj/cut, perpetual
|
||||
attributes: half, newton on
|
||||
pair build: half/bin/atomonly/newton
|
||||
stencil: half/bin/3d/newton
|
||||
bin: standard
|
||||
(2) compute rdf, occasional
|
||||
attributes: half, newton on, cut 5.3
|
||||
pair build: half/bin/atomonly/newton
|
||||
stencil: half/bin/3d/newton
|
||||
bin: standard
|
||||
Per MPI rank memory allocation (min/avg/max) = 15.19 | 15.19 | 15.19 Mbytes
|
||||
Step Temp E_pair E_mol TotEng Press
|
||||
0 0 -7.1616928 0 -7.1616928 -6.8899898
|
||||
100 0 -6.1442754 0 -6.1442754 -1.0825318
|
||||
200 0 -6.1472483 0 -6.1472483 -1.0817213
|
||||
300 0 -6.1274033 0 -6.1274033 -0.95961014
|
||||
400 0 -6.1202956 0 -6.1202956 -0.8988851
|
||||
500 0 -6.1067136 0 -6.1067136 -0.82660368
|
||||
600 0 -6.0893179 0 -6.0893179 -0.70264528
|
||||
700 0 -6.0803044 0 -6.0803044 -0.64232743
|
||||
800 0 -6.0710303 0 -6.0710303 -0.5824798
|
||||
900 0 -6.0698963 0 -6.0698963 -0.58057929
|
||||
1000 0 -6.0627642 0 -6.0627642 -0.53599799
|
||||
Loop time of 3.07661 on 4 procs for 11 steps with 32000 atoms
|
||||
|
||||
Performance: 1544.558 tau/day, 3.575 timesteps/s
|
||||
99.8% CPU use with 4 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 | | 3.077 | | |100.00
|
||||
|
||||
Nlocal: 8000 ave 8049 max 7942 min
|
||||
Histogram: 1 0 0 1 0 0 0 1 0 1
|
||||
Nghost: 20028 ave 20060 max 19988 min
|
||||
Histogram: 1 0 0 0 1 0 0 0 1 1
|
||||
Neighs: 2.10417e+06 ave 2.12604e+06 max 2.07878e+06 min
|
||||
Histogram: 1 0 0 1 0 0 0 0 1 1
|
||||
|
||||
Total # of neighbors = 8416685
|
||||
Ave neighs/atom = 263.021
|
||||
Neighbor list builds = 0
|
||||
Dangerous builds = 0
|
||||
|
||||
Total wall time: 0:00:03
|
||||
118
examples/rerun/log.09Jan20.read_dump.g++.4
Normal file
118
examples/rerun/log.09Jan20.read_dump.g++.4
Normal file
@ -0,0 +1,118 @@
|
||||
LAMMPS (09 Jan 2020)
|
||||
# 3d Lennard-Jones melt
|
||||
|
||||
variable x index 1
|
||||
variable y index 1
|
||||
variable z index 1
|
||||
|
||||
variable xx equal 20*$x
|
||||
variable xx equal 20*1
|
||||
variable yy equal 20*$y
|
||||
variable yy equal 20*1
|
||||
variable zz equal 20*$z
|
||||
variable zz equal 20*1
|
||||
|
||||
units lj
|
||||
atom_style atomic
|
||||
|
||||
lattice fcc 0.8442
|
||||
Lattice spacing in x,y,z = 1.6796 1.6796 1.6796
|
||||
region box block 0 ${xx} 0 ${yy} 0 ${zz}
|
||||
region box block 0 20 0 ${yy} 0 ${zz}
|
||||
region box block 0 20 0 20 0 ${zz}
|
||||
region box block 0 20 0 20 0 20
|
||||
create_box 1 box
|
||||
Created orthogonal box = (0 0 0) to (33.5919 33.5919 33.5919)
|
||||
1 by 2 by 2 MPI processor grid
|
||||
create_atoms 1 box
|
||||
Created 32000 atoms
|
||||
create_atoms CPU = 0.001724 secs
|
||||
mass 1 1.0
|
||||
|
||||
pair_style lj/cut 2.5
|
||||
pair_coeff 1 1 1.0 1.0 2.5
|
||||
|
||||
neighbor 0.3 bin
|
||||
|
||||
thermo 100
|
||||
|
||||
read_dump lj.dump 200 x y z vx vy vz
|
||||
orthogonal box = (0 0 0) to (33.5919 33.5919 33.5919)
|
||||
32000 atoms before read
|
||||
32000 atoms in snapshot
|
||||
0 atoms purged
|
||||
32000 atoms replaced
|
||||
0 atoms trimmed
|
||||
0 atoms added
|
||||
32000 atoms after read
|
||||
run 0 post no
|
||||
WARNING: No fixes defined, atoms won't move (../verlet.cpp:52)
|
||||
Neighbor list info ...
|
||||
update every 1 steps, delay 10 steps, check yes
|
||||
max neighbors/atom: 2000, page size: 100000
|
||||
master list distance cutoff = 2.8
|
||||
ghost atom cutoff = 2.8
|
||||
binsize = 1.4, bins = 24 24 24
|
||||
1 neighbor lists, perpetual/occasional/extra = 1 0 0
|
||||
(1) pair lj/cut, perpetual
|
||||
attributes: half, newton on
|
||||
pair build: half/bin/atomonly/newton
|
||||
stencil: half/bin/3d/newton
|
||||
bin: standard
|
||||
Per MPI rank memory allocation (min/avg/max) = 6.841 | 6.843 | 6.846 Mbytes
|
||||
Step Temp E_pair E_mol TotEng Press
|
||||
200 0.75953173 -5.7618854 0 -4.6226234 0.20912952
|
||||
Loop time of 2.26498e-06 on 4 procs for 0 steps with 32000 atoms
|
||||
|
||||
|
||||
read_dump lj.dump 800 x y z vx vy vz
|
||||
orthogonal box = (0 0 0) to (33.5919 33.5919 33.5919)
|
||||
32000 atoms before read
|
||||
32000 atoms in snapshot
|
||||
0 atoms purged
|
||||
32000 atoms replaced
|
||||
0 atoms trimmed
|
||||
0 atoms added
|
||||
32000 atoms after read
|
||||
run 0 post no
|
||||
WARNING: No fixes defined, atoms won't move (../verlet.cpp:52)
|
||||
Per MPI rank memory allocation (min/avg/max) = 6.841 | 6.843 | 6.846 Mbytes
|
||||
Step Temp E_pair E_mol TotEng Press
|
||||
800 0.70876957 -5.6840545 0 -4.6209334 0.66823926
|
||||
Loop time of 5.36442e-07 on 4 procs for 0 steps with 32000 atoms
|
||||
|
||||
|
||||
read_dump lj.dump 600 x y z vx vy vz
|
||||
orthogonal box = (0 0 0) to (33.5919 33.5919 33.5919)
|
||||
32000 atoms before read
|
||||
32000 atoms in snapshot
|
||||
0 atoms purged
|
||||
32000 atoms replaced
|
||||
0 atoms trimmed
|
||||
0 atoms added
|
||||
32000 atoms after read
|
||||
run 0 post no
|
||||
WARNING: No fixes defined, atoms won't move (../verlet.cpp:52)
|
||||
Per MPI rank memory allocation (min/avg/max) = 6.841 | 6.843 | 6.846 Mbytes
|
||||
Step Temp E_pair E_mol TotEng Press
|
||||
600 0.72087256 -5.7029306 0 -4.6216556 0.55729873
|
||||
Loop time of 7.7486e-07 on 4 procs for 0 steps with 32000 atoms
|
||||
|
||||
|
||||
read_dump lj.dump 400 x y z vx vy vz
|
||||
orthogonal box = (0 0 0) to (33.5919 33.5919 33.5919)
|
||||
32000 atoms before read
|
||||
32000 atoms in snapshot
|
||||
0 atoms purged
|
||||
32000 atoms replaced
|
||||
0 atoms trimmed
|
||||
0 atoms added
|
||||
32000 atoms after read
|
||||
run 0 post no
|
||||
WARNING: No fixes defined, atoms won't move (../verlet.cpp:52)
|
||||
Per MPI rank memory allocation (min/avg/max) = 6.841 | 6.843 | 6.846 Mbytes
|
||||
Step Temp E_pair E_mol TotEng Press
|
||||
400 0.74155677 -5.7343336 0 -4.6220332 0.37780193
|
||||
Loop time of 5.36442e-07 on 4 procs for 0 steps with 32000 atoms
|
||||
|
||||
Total wall time: 0:00:00
|
||||
86
examples/rerun/log.09Jan20.rerun.g++.4
Normal file
86
examples/rerun/log.09Jan20.rerun.g++.4
Normal file
@ -0,0 +1,86 @@
|
||||
LAMMPS (09 Jan 2020)
|
||||
# 3d Lennard-Jones melt
|
||||
|
||||
variable x index 1
|
||||
variable y index 1
|
||||
variable z index 1
|
||||
|
||||
variable xx equal 20*$x
|
||||
variable xx equal 20*1
|
||||
variable yy equal 20*$y
|
||||
variable yy equal 20*1
|
||||
variable zz equal 20*$z
|
||||
variable zz equal 20*1
|
||||
|
||||
units lj
|
||||
atom_style atomic
|
||||
|
||||
lattice fcc 0.8442
|
||||
Lattice spacing in x,y,z = 1.6796 1.6796 1.6796
|
||||
region box block 0 ${xx} 0 ${yy} 0 ${zz}
|
||||
region box block 0 20 0 ${yy} 0 ${zz}
|
||||
region box block 0 20 0 20 0 ${zz}
|
||||
region box block 0 20 0 20 0 20
|
||||
create_box 1 box
|
||||
Created orthogonal box = (0 0 0) to (33.5919 33.5919 33.5919)
|
||||
1 by 2 by 2 MPI processor grid
|
||||
create_atoms 1 box
|
||||
Created 32000 atoms
|
||||
create_atoms CPU = 0.00100017 secs
|
||||
mass 1 1.0
|
||||
|
||||
pair_style lj/cut 2.5
|
||||
pair_coeff 1 1 1.0 1.0 2.5
|
||||
|
||||
neighbor 0.3 bin
|
||||
|
||||
thermo 100
|
||||
|
||||
rerun lj.dump first 200 last 800 every 200 dump x y z vx vy vz
|
||||
WARNING: No fixes defined, atoms won't move (../verlet.cpp:52)
|
||||
Neighbor list info ...
|
||||
update every 1 steps, delay 10 steps, check yes
|
||||
max neighbors/atom: 2000, page size: 100000
|
||||
master list distance cutoff = 2.8
|
||||
ghost atom cutoff = 2.8
|
||||
binsize = 1.4, bins = 24 24 24
|
||||
1 neighbor lists, perpetual/occasional/extra = 1 0 0
|
||||
(1) pair lj/cut, perpetual
|
||||
attributes: half, newton on
|
||||
pair build: half/bin/atomonly/newton
|
||||
stencil: half/bin/3d/newton
|
||||
bin: standard
|
||||
Per MPI rank memory allocation (min/avg/max) = 6.716 | 6.718 | 6.721 Mbytes
|
||||
Step Temp E_pair E_mol TotEng Press
|
||||
200 0.75953173 -5.7618854 0 -4.6226234 0.20912952
|
||||
400 0.74155677 -5.7343336 0 -4.6220332 0.37780193
|
||||
600 0.72087256 -5.7029306 0 -4.6216556 0.55729873
|
||||
800 0.70876957 -5.6840545 0 -4.6209334 0.66823926
|
||||
Loop time of 0.375898 on 4 procs for 4 steps with 32000 atoms
|
||||
|
||||
Performance: 4596.990 tau/day, 10.641 timesteps/s
|
||||
98.0% CPU use with 4 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 | | 0.3759 | | |100.00
|
||||
|
||||
Nlocal: 8000 ave 8073 max 7933 min
|
||||
Histogram: 1 0 1 0 0 0 1 0 0 1
|
||||
Nghost: 8693.25 ave 8731 max 8658 min
|
||||
Histogram: 1 1 0 0 0 0 0 0 1 1
|
||||
Neighs: 299786 ave 302947 max 293888 min
|
||||
Histogram: 1 0 0 0 0 0 0 1 1 1
|
||||
|
||||
Total # of neighbors = 1199142
|
||||
Ave neighs/atom = 37.4732
|
||||
Neighbor list builds = 0
|
||||
Dangerous builds = 0
|
||||
|
||||
Total wall time: 0:00:00
|
||||
54
examples/rerun/rdf.09Jan20.first.g++.4
Normal file
54
examples/rerun/rdf.09Jan20.first.g++.4
Normal file
@ -0,0 +1,54 @@
|
||||
# Time-averaged data for fix 2
|
||||
# TimeStep Number-of-rows
|
||||
# Row c_myRDF[1] c_myRDF[2] c_myRDF[3]
|
||||
1000 50
|
||||
1 0.025 0 0
|
||||
2 0.075 0 0
|
||||
3 0.125 0 0
|
||||
4 0.175 0 0
|
||||
5 0.225 0 0
|
||||
6 0.275 0 0
|
||||
7 0.325 0 0
|
||||
8 0.375 0 0
|
||||
9 0.425 0 0
|
||||
10 0.475 0 0
|
||||
11 0.525 0 0
|
||||
12 0.575 0 0
|
||||
13 0.625 0 0
|
||||
14 0.675 0 0
|
||||
15 0.725 0 0
|
||||
16 0.775 0 0
|
||||
17 0.825 0 0
|
||||
18 0.875 1.53863e-05 6.25e-06
|
||||
19 0.925 0.0217263 0.00986875
|
||||
20 0.975 0.506735 0.265431
|
||||
21 1.025 1.92083 1.33605
|
||||
22 1.075 2.8749 3.09855
|
||||
23 1.125 2.7805 4.96541
|
||||
24 1.175 2.21879 6.59047
|
||||
25 1.225 1.67622 7.92484
|
||||
26 1.275 1.25407 9.00629
|
||||
27 1.325 0.963413 9.90353
|
||||
28 1.375 0.774441 10.6802
|
||||
29 1.425 0.656196 11.3871
|
||||
30 1.475 0.589364 12.0672
|
||||
31 1.525 0.560681 12.7589
|
||||
32 1.575 0.560195 13.4961
|
||||
33 1.625 0.587995 14.3197
|
||||
34 1.675 0.632155 15.2605
|
||||
35 1.725 0.706585 16.3758
|
||||
36 1.775 0.805303 17.7216
|
||||
37 1.825 0.925415 19.3565
|
||||
38 1.875 1.05672 21.3271
|
||||
39 1.925 1.17634 23.6394
|
||||
40 1.975 1.2557 26.2375
|
||||
41 2.025 1.30009 29.0653
|
||||
42 2.075 1.30889 32.0546
|
||||
43 2.125 1.27704 35.1135
|
||||
44 2.175 1.21808 38.17
|
||||
45 2.225 1.13622 41.1536
|
||||
46 2.275 1.05072 44.0382
|
||||
47 2.325 0.973786 46.8303
|
||||
48 2.375 0.910095 49.5533
|
||||
49 2.425 0.866474 52.256
|
||||
50 2.475 0.841724 54.991
|
||||
104
examples/rerun/rdf.09Jan20.rerun.g++.4
Normal file
104
examples/rerun/rdf.09Jan20.rerun.g++.4
Normal file
@ -0,0 +1,104 @@
|
||||
# Time-averaged data for fix 2
|
||||
# TimeStep Number-of-rows
|
||||
# Row c_myRDF[1] c_myRDF[2] c_myRDF[3]
|
||||
1000 100
|
||||
1 0.025 0 0
|
||||
2 0.075 0 0
|
||||
3 0.125 0 0
|
||||
4 0.175 0 0
|
||||
5 0.225 0 0
|
||||
6 0.275 0 0
|
||||
7 0.325 0 0
|
||||
8 0.375 0 0
|
||||
9 0.425 0 0
|
||||
10 0.475 0 0
|
||||
11 0.525 0 0
|
||||
12 0.575 0 0
|
||||
13 0.625 0 0
|
||||
14 0.675 0 0
|
||||
15 0.725 0 0
|
||||
16 0.775 0 0
|
||||
17 0.825 0 0
|
||||
18 0.875 1.53863e-05 6.25e-06
|
||||
19 0.925 0.021685 0.00985
|
||||
20 0.975 0.506834 0.265463
|
||||
21 1.025 1.92047 1.33588
|
||||
22 1.075 2.87514 3.09853
|
||||
23 1.125 2.78062 4.96547
|
||||
24 1.175 2.21869 6.59046
|
||||
25 1.225 1.67626 7.92486
|
||||
26 1.275 1.25409 9.00633
|
||||
27 1.325 0.963245 9.90341
|
||||
28 1.375 0.774535 10.6802
|
||||
29 1.425 0.65626 11.3871
|
||||
30 1.475 0.58925 12.0672
|
||||
31 1.525 0.560782 12.759
|
||||
32 1.575 0.560133 13.496
|
||||
33 1.625 0.588008 14.3197
|
||||
34 1.675 0.632185 15.2605
|
||||
35 1.725 0.706541 16.3757
|
||||
36 1.775 0.805341 17.7216
|
||||
37 1.825 0.925351 19.3565
|
||||
38 1.875 1.05677 21.3271
|
||||
39 1.925 1.17639 23.6395
|
||||
40 1.975 1.25571 26.2376
|
||||
41 2.025 1.30011 29.0655
|
||||
42 2.075 1.30883 32.0547
|
||||
43 2.125 1.27702 35.1134
|
||||
44 2.175 1.21813 38.17
|
||||
45 2.225 1.13617 41.1536
|
||||
46 2.275 1.05073 44.0382
|
||||
47 2.325 0.97376 46.8302
|
||||
48 2.375 0.91012 49.5533
|
||||
49 2.425 0.866556 52.2563
|
||||
50 2.475 0.841651 54.991
|
||||
51 2.525 0.839516 57.8301
|
||||
52 2.575 0.848795 60.8153
|
||||
53 2.625 0.868861 63.991
|
||||
54 2.675 0.896335 67.393
|
||||
55 2.725 0.925794 71.0395
|
||||
56 2.775 0.961909 74.9685
|
||||
57 2.825 0.999727 79.2005
|
||||
58 2.875 1.03745 83.749
|
||||
59 2.925 1.07355 88.6208
|
||||
60 2.975 1.10406 93.8039
|
||||
61 3.025 1.11993 99.2397
|
||||
62 3.075 1.12062 104.86
|
||||
63 3.125 1.10531 110.586
|
||||
64 3.175 1.07711 116.345
|
||||
65 3.225 1.04268 122.097
|
||||
66 3.275 1.00838 127.834
|
||||
67 3.325 0.974855 133.55
|
||||
68 3.375 0.949817 139.289
|
||||
69 3.425 0.936519 145.116
|
||||
70 3.475 0.92942 151.069
|
||||
71 3.525 0.930926 157.205
|
||||
72 3.575 0.940561 163.581
|
||||
73 3.625 0.94956 170.199
|
||||
74 3.675 0.964202 177.107
|
||||
75 3.725 0.97905 184.312
|
||||
76 3.775 0.991906 191.81
|
||||
77 3.825 1.00093 199.577
|
||||
78 3.875 1.01248 207.641
|
||||
79 3.925 1.02301 216.001
|
||||
80 3.975 1.03474 224.673
|
||||
81 4.025 1.04171 233.624
|
||||
82 4.075 1.04725 242.849
|
||||
83 4.125 1.04997 252.325
|
||||
84 4.175 1.04758 262.01
|
||||
85 4.225 1.03985 271.856
|
||||
86 4.275 1.02755 281.817
|
||||
87 4.325 1.00883 291.826
|
||||
88 4.375 0.99045 301.882
|
||||
89 4.425 0.97287 311.986
|
||||
90 4.475 0.958469 322.166
|
||||
91 4.525 0.952552 332.512
|
||||
92 4.575 0.948064 343.037
|
||||
93 4.625 0.952592 353.845
|
||||
94 4.675 0.958837 364.96
|
||||
95 4.725 0.970831 376.457
|
||||
96 4.775 0.985248 388.372
|
||||
97 4.825 0.998873 400.707
|
||||
98 4.875 1.0119 413.462
|
||||
99 4.925 1.02446 426.643
|
||||
100 4.975 1.03613 440.245
|
||||
37
examples/wall/in.wall.ccl
Normal file
37
examples/wall/in.wall.ccl
Normal file
@ -0,0 +1,37 @@
|
||||
units metal
|
||||
dimension 3
|
||||
boundary p f p
|
||||
|
||||
atom_style atomic
|
||||
neighbor 2.0 bin
|
||||
|
||||
# create geometry
|
||||
|
||||
lattice sc 10
|
||||
region box block 0 10 0 10 0 10
|
||||
create_box 1 box
|
||||
create_atoms 1 box
|
||||
|
||||
mass 1 39.95
|
||||
|
||||
# LJ potentials
|
||||
|
||||
pair_style lj/cut 8.5
|
||||
pair_coeff * * 0.01 3.4 8.5
|
||||
|
||||
# initial velocities
|
||||
|
||||
velocity all create 300 482748
|
||||
fix 1 all nve
|
||||
|
||||
# CCL reflection model
|
||||
# upper wall velocity = 0.1, lower wall fixed,
|
||||
# accommodation coefficients = 0.1, 0.2 and 0.3 along directions x,y,z
|
||||
|
||||
fix ywalls all wall/reflect/stochastic ccl 345533 &
|
||||
ylo EDGE 300 0 0 0 0.1 0.2 0.3 yhi EDGE 300 0.1 0 0 0.1 0.2 0.3
|
||||
|
||||
# run
|
||||
|
||||
thermo 1000
|
||||
run 10000
|
||||
36
examples/wall/in.wall.diffusive
Normal file
36
examples/wall/in.wall.diffusive
Normal file
@ -0,0 +1,36 @@
|
||||
units metal
|
||||
dimension 3
|
||||
boundary p f p
|
||||
|
||||
atom_style atomic
|
||||
neighbor 2.0 bin
|
||||
|
||||
# create geometry
|
||||
|
||||
lattice sc 10
|
||||
region box block 0 10 0 10 0 10
|
||||
create_box 1 box
|
||||
create_atoms 1 box
|
||||
|
||||
mass 1 39.95
|
||||
|
||||
# LJ potentials
|
||||
|
||||
pair_style lj/cut 8.5
|
||||
pair_coeff * * 0.01 3.4 8.5
|
||||
|
||||
# initial velocities
|
||||
|
||||
velocity all create 300 482748
|
||||
fix 1 all nve
|
||||
|
||||
# diffusive reflection
|
||||
# upper wall velocity = 0.1, lower wall fixed
|
||||
|
||||
fix ywalls all wall/reflect/stochastic diffusive 2308 &
|
||||
ylo EDGE 300 0 0 0 yhi EDGE 300 0.1 0 0
|
||||
|
||||
# run
|
||||
|
||||
thermo 1000
|
||||
run 10000
|
||||
37
examples/wall/in.wall.maxwell
Normal file
37
examples/wall/in.wall.maxwell
Normal file
@ -0,0 +1,37 @@
|
||||
units metal
|
||||
dimension 3
|
||||
boundary p f p
|
||||
|
||||
atom_style atomic
|
||||
neighbor 2.0 bin
|
||||
|
||||
# create geometry
|
||||
|
||||
lattice sc 10
|
||||
region box block 0 10 0 10 0 10
|
||||
create_box 1 box
|
||||
create_atoms 1 box
|
||||
|
||||
mass 1 39.95
|
||||
|
||||
# LJ potentials
|
||||
|
||||
pair_style lj/cut 8.5
|
||||
pair_coeff * * 0.01 3.4 8.5
|
||||
|
||||
# initial velocities
|
||||
|
||||
velocity all create 300 482748
|
||||
fix 1 all nve
|
||||
|
||||
# Maxwellian reflection
|
||||
# upper wall velocity = 0.1, lower wall fixed,
|
||||
# accommodation coefficient = 0.2 for both walls
|
||||
|
||||
fix ywalls all wall/reflect/stochastic maxwell 29839 &
|
||||
ylo EDGE 300 0 0 0 0.2 yhi EDGE 300 0 0 0.1 0.2
|
||||
|
||||
# run
|
||||
|
||||
thermo 1000
|
||||
run 10000
|
||||
34
examples/wall/in.wall.specular
Normal file
34
examples/wall/in.wall.specular
Normal file
@ -0,0 +1,34 @@
|
||||
units metal
|
||||
dimension 3
|
||||
boundary p f p
|
||||
|
||||
atom_style atomic
|
||||
neighbor 2.0 bin
|
||||
|
||||
# create geometry
|
||||
|
||||
lattice sc 10
|
||||
region box block 0 10 0 10 0 10
|
||||
create_box 1 box
|
||||
create_atoms 1 box
|
||||
|
||||
mass 1 39.95
|
||||
|
||||
# LJ potentials
|
||||
|
||||
pair_style lj/cut 8.5
|
||||
pair_coeff * * 0.01 3.4 8.5
|
||||
|
||||
# initial velocities
|
||||
|
||||
velocity all create 300 482748
|
||||
fix 1 all nve
|
||||
|
||||
# specular reflection
|
||||
|
||||
fix ywalls all wall/reflect ylo EDGE yhi EDGE
|
||||
|
||||
# run
|
||||
|
||||
thermo 1000
|
||||
run 10000
|
||||
94
examples/wall/log.9Jan20.wall.ccl.g++.1
Normal file
94
examples/wall/log.9Jan20.wall.ccl.g++.1
Normal file
@ -0,0 +1,94 @@
|
||||
LAMMPS (09 Jan 2020)
|
||||
units metal
|
||||
dimension 3
|
||||
boundary p f p
|
||||
|
||||
atom_style atomic
|
||||
neighbor 2.0 bin
|
||||
|
||||
# create geometry
|
||||
|
||||
lattice sc 10
|
||||
Lattice spacing in x,y,z = 10 10 10
|
||||
region box block 0 10 0 10 0 10
|
||||
create_box 1 box
|
||||
Created orthogonal box = (0 0 0) to (100 100 100)
|
||||
1 by 1 by 1 MPI processor grid
|
||||
create_atoms 1 box
|
||||
Created 1000 atoms
|
||||
create_atoms CPU = 0 secs
|
||||
|
||||
mass 1 39.95
|
||||
|
||||
# LJ potentials
|
||||
|
||||
pair_style lj/cut 8.5
|
||||
pair_coeff * * 0.01 3.4 8.5
|
||||
|
||||
# initial velocities
|
||||
|
||||
velocity all create 300 482748
|
||||
fix 1 all nve
|
||||
|
||||
# CCL reflection model
|
||||
# upper wall velocity = 0.1, lower wall fixed,
|
||||
# accommodation coefficients = 0.1, 0.2 and 0.3 along directions x,y,z
|
||||
|
||||
fix ywalls all wall/reflect/stochastic ccl 345533 ylo EDGE 300 0 0 0 0.1 0.2 0.3 yhi EDGE 300 0.1 0 0 0.1 0.2 0.3
|
||||
|
||||
# run
|
||||
|
||||
thermo 1000
|
||||
run 10000
|
||||
Neighbor list info ...
|
||||
update every 1 steps, delay 10 steps, check yes
|
||||
max neighbors/atom: 2000, page size: 100000
|
||||
master list distance cutoff = 10.5
|
||||
ghost atom cutoff = 10.5
|
||||
binsize = 5.25, bins = 20 20 20
|
||||
1 neighbor lists, perpetual/occasional/extra = 1 0 0
|
||||
(1) pair lj/cut, perpetual
|
||||
attributes: half, newton on
|
||||
pair build: half/bin/atomonly/newton
|
||||
stencil: half/bin/3d/newton
|
||||
bin: standard
|
||||
Per MPI rank memory allocation (min/avg/max) = 3.137 | 3.137 | 3.137 Mbytes
|
||||
Step Temp E_pair E_mol TotEng Press
|
||||
0 300 0 0 38.739265 41.378094
|
||||
1000 306.83507 -0.80022033 0 38.821664 43.50764
|
||||
2000 315.15424 -1.9016844 0 38.794461 43.585384
|
||||
3000 312.36801 -1.8819804 0 38.454377 44.018894
|
||||
4000 311.67545 -1.9198476 0 38.327078 43.113898
|
||||
5000 310.81453 -1.9015886 0 38.234167 42.677902
|
||||
6000 312.35612 -1.9639553 0 38.370867 44.057738
|
||||
7000 312.24146 -2.042721 0 38.277295 42.858047
|
||||
8000 313.51516 -2.2080206 0 38.276469 42.739369
|
||||
9000 313.82536 -2.1370876 0 38.387459 42.315362
|
||||
10000 310.97164 -1.8717207 0 38.284323 44.847594
|
||||
Loop time of 1.06468 on 1 procs for 10000 steps with 1000 atoms
|
||||
|
||||
Performance: 811.511 ns/day, 0.030 hours/ns, 9392.484 timesteps/s
|
||||
74.9% CPU use with 1 MPI tasks x no OpenMP threads
|
||||
|
||||
MPI task timing breakdown:
|
||||
Section | min time | avg time | max time |%varavg| %total
|
||||
---------------------------------------------------------------
|
||||
Pair | 0.12906 | 0.12906 | 0.12906 | 0.0 | 12.12
|
||||
Neigh | 0.8392 | 0.8392 | 0.8392 | 0.0 | 78.82
|
||||
Comm | 0.01259 | 0.01259 | 0.01259 | 0.0 | 1.18
|
||||
Output | 9.9897e-05 | 9.9897e-05 | 9.9897e-05 | 0.0 | 0.01
|
||||
Modify | 0.065229 | 0.065229 | 0.065229 | 0.0 | 6.13
|
||||
Other | | 0.0185 | | | 1.74
|
||||
|
||||
Nlocal: 1000 ave 1000 max 1000 min
|
||||
Histogram: 1 0 0 0 0 0 0 0 0 0
|
||||
Nghost: 484 ave 484 max 484 min
|
||||
Histogram: 1 0 0 0 0 0 0 0 0 0
|
||||
Neighs: 2362 ave 2362 max 2362 min
|
||||
Histogram: 1 0 0 0 0 0 0 0 0 0
|
||||
|
||||
Total # of neighbors = 2362
|
||||
Ave neighs/atom = 2.362
|
||||
Neighbor list builds = 97
|
||||
Dangerous builds = 0
|
||||
Total wall time: 0:00:01
|
||||
94
examples/wall/log.9Jan20.wall.ccl.g++.4
Normal file
94
examples/wall/log.9Jan20.wall.ccl.g++.4
Normal file
@ -0,0 +1,94 @@
|
||||
LAMMPS (09 Jan 2020)
|
||||
units metal
|
||||
dimension 3
|
||||
boundary p f p
|
||||
|
||||
atom_style atomic
|
||||
neighbor 2.0 bin
|
||||
|
||||
# create geometry
|
||||
|
||||
lattice sc 10
|
||||
Lattice spacing in x,y,z = 10 10 10
|
||||
region box block 0 10 0 10 0 10
|
||||
create_box 1 box
|
||||
Created orthogonal box = (0 0 0) to (100 100 100)
|
||||
1 by 2 by 2 MPI processor grid
|
||||
create_atoms 1 box
|
||||
Created 1000 atoms
|
||||
create_atoms CPU = 0 secs
|
||||
|
||||
mass 1 39.95
|
||||
|
||||
# LJ potentials
|
||||
|
||||
pair_style lj/cut 8.5
|
||||
pair_coeff * * 0.01 3.4 8.5
|
||||
|
||||
# initial velocities
|
||||
|
||||
velocity all create 300 482748
|
||||
fix 1 all nve
|
||||
|
||||
# CCL reflection model
|
||||
# upper wall velocity = 0.1, lower wall fixed,
|
||||
# accommodation coefficients = 0.1, 0.2 and 0.3 along directions x,y,z
|
||||
|
||||
fix ywalls all wall/reflect/stochastic ccl 345533 ylo EDGE 300 0 0 0 0.1 0.2 0.3 yhi EDGE 300 0.1 0 0 0.1 0.2 0.3
|
||||
|
||||
# run
|
||||
|
||||
thermo 1000
|
||||
run 10000
|
||||
Neighbor list info ...
|
||||
update every 1 steps, delay 10 steps, check yes
|
||||
max neighbors/atom: 2000, page size: 100000
|
||||
master list distance cutoff = 10.5
|
||||
ghost atom cutoff = 10.5
|
||||
binsize = 5.25, bins = 20 20 20
|
||||
1 neighbor lists, perpetual/occasional/extra = 1 0 0
|
||||
(1) pair lj/cut, perpetual
|
||||
attributes: half, newton on
|
||||
pair build: half/bin/atomonly/newton
|
||||
stencil: half/bin/3d/newton
|
||||
bin: standard
|
||||
Per MPI rank memory allocation (min/avg/max) = 3.085 | 3.09 | 3.096 Mbytes
|
||||
Step Temp E_pair E_mol TotEng Press
|
||||
0 300 0 0 38.739265 41.378094
|
||||
1000 307.61429 -0.85349762 0 38.869007 42.748162
|
||||
2000 316.84849 -2.1095683 0 38.805357 42.517397
|
||||
3000 314.15659 -1.9669177 0 38.6004 43.327219
|
||||
4000 313.37791 -1.8445245 0 38.622242 44.646022
|
||||
5000 313.79504 -2.1011994 0 38.419432 42.438395
|
||||
6000 314.34351 -2.1124765 0 38.478979 44.346967
|
||||
7000 316.05924 -2.2571113 0 38.555899 43.78324
|
||||
8000 315.02356 -1.8808116 0 38.798459 45.155529
|
||||
9000 317.88137 -2.1260496 0 38.922253 44.193922
|
||||
10000 317.81667 -2.1475718 0 38.892376 43.988987
|
||||
Loop time of 0.373009 on 4 procs for 10000 steps with 1000 atoms
|
||||
|
||||
Performance: 2316.298 ns/day, 0.010 hours/ns, 26809.007 timesteps/s
|
||||
98.6% CPU use with 4 MPI tasks x no OpenMP threads
|
||||
|
||||
MPI task timing breakdown:
|
||||
Section | min time | avg time | max time |%varavg| %total
|
||||
---------------------------------------------------------------
|
||||
Pair | 0.043001 | 0.060502 | 0.082004 | 6.7 | 16.22
|
||||
Neigh | 0.0089996 | 0.0097498 | 0.011001 | 0.8 | 2.61
|
||||
Comm | 0.151 | 0.17826 | 0.19801 | 4.8 | 47.79
|
||||
Output | 0 | 0 | 0 | 0.0 | 0.00
|
||||
Modify | 0.066 | 0.076501 | 0.087001 | 2.9 | 20.51
|
||||
Other | | 0.048 | | | 12.87
|
||||
|
||||
Nlocal: 250 ave 286 max 222 min
|
||||
Histogram: 1 1 0 0 0 0 1 0 0 1
|
||||
Nghost: 270.5 ave 300 max 242 min
|
||||
Histogram: 2 0 0 0 0 0 0 0 0 2
|
||||
Neighs: 582.5 ave 742 max 424 min
|
||||
Histogram: 1 1 0 0 0 0 0 0 1 1
|
||||
|
||||
Total # of neighbors = 2330
|
||||
Ave neighs/atom = 2.33
|
||||
Neighbor list builds = 88
|
||||
Dangerous builds = 0
|
||||
Total wall time: 0:00:00
|
||||
93
examples/wall/log.9Jan20.wall.diffusive.g++.1
Normal file
93
examples/wall/log.9Jan20.wall.diffusive.g++.1
Normal file
@ -0,0 +1,93 @@
|
||||
LAMMPS (09 Jan 2020)
|
||||
units metal
|
||||
dimension 3
|
||||
boundary p f p
|
||||
|
||||
atom_style atomic
|
||||
neighbor 2.0 bin
|
||||
|
||||
# create geometry
|
||||
|
||||
lattice sc 10
|
||||
Lattice spacing in x,y,z = 10 10 10
|
||||
region box block 0 10 0 10 0 10
|
||||
create_box 1 box
|
||||
Created orthogonal box = (0 0 0) to (100 100 100)
|
||||
1 by 1 by 1 MPI processor grid
|
||||
create_atoms 1 box
|
||||
Created 1000 atoms
|
||||
create_atoms CPU = 0 secs
|
||||
|
||||
mass 1 39.95
|
||||
|
||||
# LJ potentials
|
||||
|
||||
pair_style lj/cut 8.5
|
||||
pair_coeff * * 0.01 3.4 8.5
|
||||
|
||||
# initial velocities
|
||||
|
||||
velocity all create 300 482748
|
||||
fix 1 all nve
|
||||
|
||||
# diffusive reflection
|
||||
# upper wall velocity = 0.1, lower wall fixed
|
||||
|
||||
fix ywalls all wall/reflect/stochastic diffusive 2308 ylo EDGE 300 0 0 0 yhi EDGE 300 0.1 0 0
|
||||
|
||||
# run
|
||||
|
||||
thermo 1000
|
||||
run 10000
|
||||
Neighbor list info ...
|
||||
update every 1 steps, delay 10 steps, check yes
|
||||
max neighbors/atom: 2000, page size: 100000
|
||||
master list distance cutoff = 10.5
|
||||
ghost atom cutoff = 10.5
|
||||
binsize = 5.25, bins = 20 20 20
|
||||
1 neighbor lists, perpetual/occasional/extra = 1 0 0
|
||||
(1) pair lj/cut, perpetual
|
||||
attributes: half, newton on
|
||||
pair build: half/bin/atomonly/newton
|
||||
stencil: half/bin/3d/newton
|
||||
bin: standard
|
||||
Per MPI rank memory allocation (min/avg/max) = 3.137 | 3.137 | 3.137 Mbytes
|
||||
Step Temp E_pair E_mol TotEng Press
|
||||
0 300 0 0 38.739265 41.378094
|
||||
1000 312.67753 -0.87571164 0 39.500614 43.641187
|
||||
2000 320.10672 -1.8866145 0 39.44905 44.817235
|
||||
3000 317.64782 -1.760419 0 39.257725 46.481585
|
||||
4000 320.69015 -2.0183637 0 39.392639 44.958979
|
||||
5000 319.94001 -2.0405034 0 39.273633 42.918123
|
||||
6000 322.34085 -2.0667328 0 39.557427 45.352614
|
||||
7000 320.30901 -1.922786 0 39.438999 44.189986
|
||||
8000 322.25492 -1.9643206 0 39.648742 46.633235
|
||||
9000 326.28632 -2.0989926 0 40.034649 46.114074
|
||||
10000 325.68184 -2.1242578 0 39.931326 45.875723
|
||||
Loop time of 0.915023 on 1 procs for 10000 steps with 1000 atoms
|
||||
|
||||
Performance: 944.239 ns/day, 0.025 hours/ns, 10928.689 timesteps/s
|
||||
50.3% CPU use with 1 MPI tasks x no OpenMP threads
|
||||
|
||||
MPI task timing breakdown:
|
||||
Section | min time | avg time | max time |%varavg| %total
|
||||
---------------------------------------------------------------
|
||||
Pair | 0.055415 | 0.055415 | 0.055415 | 0.0 | 6.06
|
||||
Neigh | 0.002049 | 0.002049 | 0.002049 | 0.0 | 0.22
|
||||
Comm | 0.0018332 | 0.0018332 | 0.0018332 | 0.0 | 0.20
|
||||
Output | 0 | 0 | 0 | 0.0 | 0.00
|
||||
Modify | 0.85254 | 0.85254 | 0.85254 | 0.0 | 93.17
|
||||
Other | | 0.003183 | | | 0.35
|
||||
|
||||
Nlocal: 1000 ave 1000 max 1000 min
|
||||
Histogram: 1 0 0 0 0 0 0 0 0 0
|
||||
Nghost: 477 ave 477 max 477 min
|
||||
Histogram: 1 0 0 0 0 0 0 0 0 0
|
||||
Neighs: 2325 ave 2325 max 2325 min
|
||||
Histogram: 1 0 0 0 0 0 0 0 0 0
|
||||
|
||||
Total # of neighbors = 2325
|
||||
Ave neighs/atom = 2.325
|
||||
Neighbor list builds = 97
|
||||
Dangerous builds = 0
|
||||
Total wall time: 0:00:00
|
||||
93
examples/wall/log.9Jan20.wall.diffusive.g++.4
Normal file
93
examples/wall/log.9Jan20.wall.diffusive.g++.4
Normal file
@ -0,0 +1,93 @@
|
||||
LAMMPS (09 Jan 2020)
|
||||
units metal
|
||||
dimension 3
|
||||
boundary p f p
|
||||
|
||||
atom_style atomic
|
||||
neighbor 2.0 bin
|
||||
|
||||
# create geometry
|
||||
|
||||
lattice sc 10
|
||||
Lattice spacing in x,y,z = 10 10 10
|
||||
region box block 0 10 0 10 0 10
|
||||
create_box 1 box
|
||||
Created orthogonal box = (0 0 0) to (100 100 100)
|
||||
1 by 2 by 2 MPI processor grid
|
||||
create_atoms 1 box
|
||||
Created 1000 atoms
|
||||
create_atoms CPU = 0 secs
|
||||
|
||||
mass 1 39.95
|
||||
|
||||
# LJ potentials
|
||||
|
||||
pair_style lj/cut 8.5
|
||||
pair_coeff * * 0.01 3.4 8.5
|
||||
|
||||
# initial velocities
|
||||
|
||||
velocity all create 300 482748
|
||||
fix 1 all nve
|
||||
|
||||
# diffusive reflection
|
||||
# upper wall velocity = 0.1, lower wall fixed
|
||||
|
||||
fix ywalls all wall/reflect/stochastic diffusive 2308 ylo EDGE 300 0 0 0 yhi EDGE 300 0.1 0 0
|
||||
|
||||
# run
|
||||
|
||||
thermo 1000
|
||||
run 10000
|
||||
Neighbor list info ...
|
||||
update every 1 steps, delay 10 steps, check yes
|
||||
max neighbors/atom: 2000, page size: 100000
|
||||
master list distance cutoff = 10.5
|
||||
ghost atom cutoff = 10.5
|
||||
binsize = 5.25, bins = 20 20 20
|
||||
1 neighbor lists, perpetual/occasional/extra = 1 0 0
|
||||
(1) pair lj/cut, perpetual
|
||||
attributes: half, newton on
|
||||
pair build: half/bin/atomonly/newton
|
||||
stencil: half/bin/3d/newton
|
||||
bin: standard
|
||||
Per MPI rank memory allocation (min/avg/max) = 3.085 | 3.09 | 3.096 Mbytes
|
||||
Step Temp E_pair E_mol TotEng Press
|
||||
0 300 0 0 38.739265 41.378094
|
||||
1000 310.89471 -0.79880791 0 39.347301 43.751589
|
||||
2000 320.50481 -2.0317993 0 39.35527 43.068073
|
||||
3000 318.27899 -2.0007056 0 39.098941 44.164018
|
||||
4000 317.36789 -1.7177074 0 39.264288 46.423062
|
||||
5000 320.35583 -2.1568752 0 39.210956 43.576324
|
||||
6000 320.84464 -2.0723583 0 39.358594 45.13774
|
||||
7000 322.44996 -2.0841776 0 39.554071 45.974409
|
||||
8000 318.71892 -1.8599126 0 39.296544 45.737848
|
||||
9000 317.51275 -1.9303928 0 39.07031 45.138145
|
||||
10000 318.85556 -2.0522739 0 39.121827 44.160918
|
||||
Loop time of 0.367009 on 4 procs for 10000 steps with 1000 atoms
|
||||
|
||||
Performance: 2354.165 ns/day, 0.010 hours/ns, 27247.276 timesteps/s
|
||||
97.4% CPU use with 4 MPI tasks x no OpenMP threads
|
||||
|
||||
MPI task timing breakdown:
|
||||
Section | min time | avg time | max time |%varavg| %total
|
||||
---------------------------------------------------------------
|
||||
Pair | 0.054003 | 0.071752 | 0.097001 | 6.1 | 19.55
|
||||
Neigh | 0.012 | 0.01275 | 0.014 | 0.7 | 3.47
|
||||
Comm | 0.14101 | 0.17301 | 0.198 | 5.3 | 47.14
|
||||
Output | 0.007 | 0.007 | 0.007 | 0.0 | 1.91
|
||||
Modify | 0.045 | 0.060251 | 0.076001 | 5.3 | 16.42
|
||||
Other | | 0.04225 | | | 11.51
|
||||
|
||||
Nlocal: 250 ave 278 max 220 min
|
||||
Histogram: 1 0 1 0 0 0 0 0 1 1
|
||||
Nghost: 270.25 ave 291 max 246 min
|
||||
Histogram: 1 0 0 0 1 0 0 1 0 1
|
||||
Neighs: 578.25 ave 719 max 389 min
|
||||
Histogram: 1 0 0 1 0 0 0 0 0 2
|
||||
|
||||
Total # of neighbors = 2313
|
||||
Ave neighs/atom = 2.313
|
||||
Neighbor list builds = 96
|
||||
Dangerous builds = 0
|
||||
Total wall time: 0:00:00
|
||||
94
examples/wall/log.9Jan20.wall.maxwell.g++.1
Normal file
94
examples/wall/log.9Jan20.wall.maxwell.g++.1
Normal file
@ -0,0 +1,94 @@
|
||||
LAMMPS (09 Jan 2020)
|
||||
units metal
|
||||
dimension 3
|
||||
boundary p f p
|
||||
|
||||
atom_style atomic
|
||||
neighbor 2.0 bin
|
||||
|
||||
# create geometry
|
||||
|
||||
lattice sc 10
|
||||
Lattice spacing in x,y,z = 10 10 10
|
||||
region box block 0 10 0 10 0 10
|
||||
create_box 1 box
|
||||
Created orthogonal box = (0 0 0) to (100 100 100)
|
||||
1 by 1 by 1 MPI processor grid
|
||||
create_atoms 1 box
|
||||
Created 1000 atoms
|
||||
create_atoms CPU = 0 secs
|
||||
|
||||
mass 1 39.95
|
||||
|
||||
# LJ potentials
|
||||
|
||||
pair_style lj/cut 8.5
|
||||
pair_coeff * * 0.01 3.4 8.5
|
||||
|
||||
# initial velocities
|
||||
|
||||
velocity all create 300 482748
|
||||
fix 1 all nve
|
||||
|
||||
# Maxwellian reflection
|
||||
# upper wall velocity = 0.1, lower wall fixed,
|
||||
# accommodation coefficient = 0.2 for both walls
|
||||
|
||||
fix ywalls all wall/reflect/stochastic maxwell 29839 ylo EDGE 300 0 0 0 0.2 yhi EDGE 300 0 0 0.1 0.2
|
||||
|
||||
# run
|
||||
|
||||
thermo 1000
|
||||
run 10000
|
||||
Neighbor list info ...
|
||||
update every 1 steps, delay 10 steps, check yes
|
||||
max neighbors/atom: 2000, page size: 100000
|
||||
master list distance cutoff = 10.5
|
||||
ghost atom cutoff = 10.5
|
||||
binsize = 5.25, bins = 20 20 20
|
||||
1 neighbor lists, perpetual/occasional/extra = 1 0 0
|
||||
(1) pair lj/cut, perpetual
|
||||
attributes: half, newton on
|
||||
pair build: half/bin/atomonly/newton
|
||||
stencil: half/bin/3d/newton
|
||||
bin: standard
|
||||
Per MPI rank memory allocation (min/avg/max) = 3.137 | 3.137 | 3.137 Mbytes
|
||||
Step Temp E_pair E_mol TotEng Press
|
||||
0 300 0 0 38.739265 41.378094
|
||||
1000 305.84027 -0.81554574 0 38.677879 43.038024
|
||||
2000 313.63839 -1.8725314 0 38.627871 43.582384
|
||||
3000 314.36459 -1.8810929 0 38.713084 44.238028
|
||||
4000 313.62061 -1.8781065 0 38.62 44.16173
|
||||
5000 314.62707 -2.0017812 0 38.626291 43.314646
|
||||
6000 316.56502 -2.0984304 0 38.77989 44.63432
|
||||
7000 316.76017 -2.1273978 0 38.776123 43.255178
|
||||
8000 317.92744 -2.2609826 0 38.79327 44.492912
|
||||
9000 317.48386 -2.1531603 0 38.843812 41.927957
|
||||
10000 316.18654 -2.0295818 0 38.799865 43.73621
|
||||
Loop time of 1.15703 on 1 procs for 10000 steps with 1000 atoms
|
||||
|
||||
Performance: 746.740 ns/day, 0.032 hours/ns, 8642.825 timesteps/s
|
||||
24.6% CPU use with 1 MPI tasks x no OpenMP threads
|
||||
|
||||
MPI task timing breakdown:
|
||||
Section | min time | avg time | max time |%varavg| %total
|
||||
---------------------------------------------------------------
|
||||
Pair | 1.0516 | 1.0516 | 1.0516 | 0.0 | 90.89
|
||||
Neigh | 0.015567 | 0.015567 | 0.015567 | 0.0 | 1.35
|
||||
Comm | 0.01 | 0.01 | 0.01 | 0.0 | 0.86
|
||||
Output | 0 | 0 | 0 | 0.0 | 0.00
|
||||
Modify | 0.070344 | 0.070344 | 0.070344 | 0.0 | 6.08
|
||||
Other | | 0.009534 | | | 0.82
|
||||
|
||||
Nlocal: 1000 ave 1000 max 1000 min
|
||||
Histogram: 1 0 0 0 0 0 0 0 0 0
|
||||
Nghost: 475 ave 475 max 475 min
|
||||
Histogram: 1 0 0 0 0 0 0 0 0 0
|
||||
Neighs: 2334 ave 2334 max 2334 min
|
||||
Histogram: 1 0 0 0 0 0 0 0 0 0
|
||||
|
||||
Total # of neighbors = 2334
|
||||
Ave neighs/atom = 2.334
|
||||
Neighbor list builds = 90
|
||||
Dangerous builds = 0
|
||||
Total wall time: 0:00:01
|
||||
94
examples/wall/log.9Jan20.wall.maxwell.g++.4
Normal file
94
examples/wall/log.9Jan20.wall.maxwell.g++.4
Normal file
@ -0,0 +1,94 @@
|
||||
LAMMPS (09 Jan 2020)
|
||||
units metal
|
||||
dimension 3
|
||||
boundary p f p
|
||||
|
||||
atom_style atomic
|
||||
neighbor 2.0 bin
|
||||
|
||||
# create geometry
|
||||
|
||||
lattice sc 10
|
||||
Lattice spacing in x,y,z = 10 10 10
|
||||
region box block 0 10 0 10 0 10
|
||||
create_box 1 box
|
||||
Created orthogonal box = (0 0 0) to (100 100 100)
|
||||
1 by 2 by 2 MPI processor grid
|
||||
create_atoms 1 box
|
||||
Created 1000 atoms
|
||||
create_atoms CPU = 0.000599861 secs
|
||||
|
||||
mass 1 39.95
|
||||
|
||||
# LJ potentials
|
||||
|
||||
pair_style lj/cut 8.5
|
||||
pair_coeff * * 0.01 3.4 8.5
|
||||
|
||||
# initial velocities
|
||||
|
||||
velocity all create 300 482748
|
||||
fix 1 all nve
|
||||
|
||||
# Maxwellian reflection
|
||||
# upper wall velocity = 0.1, lower wall fixed,
|
||||
# accommodation coefficient = 0.2 for both walls
|
||||
|
||||
fix ywalls all wall/reflect/stochastic maxwell 29839 ylo EDGE 300 0 0 0 0.2 yhi EDGE 300 0 0 0.1 0.2
|
||||
|
||||
# run
|
||||
|
||||
thermo 1000
|
||||
run 10000
|
||||
Neighbor list info ...
|
||||
update every 1 steps, delay 10 steps, check yes
|
||||
max neighbors/atom: 2000, page size: 100000
|
||||
master list distance cutoff = 10.5
|
||||
ghost atom cutoff = 10.5
|
||||
binsize = 5.25, bins = 20 20 20
|
||||
1 neighbor lists, perpetual/occasional/extra = 1 0 0
|
||||
(1) pair lj/cut, perpetual
|
||||
attributes: half, newton on
|
||||
pair build: half/bin/atomonly/newton
|
||||
stencil: half/bin/3d/newton
|
||||
bin: standard
|
||||
Per MPI rank memory allocation (min/avg/max) = 3.085 | 3.09 | 3.096 Mbytes
|
||||
Step Temp E_pair E_mol TotEng Press
|
||||
0 300 0 0 38.739265 41.378094
|
||||
1000 306.84606 -0.81991676 0 38.803387 42.677043
|
||||
2000 315.55292 -1.9938298 0 38.753798 43.826963
|
||||
3000 315.05535 -1.9899076 0 38.693469 43.699674
|
||||
4000 313.78121 -1.8410878 0 38.677757 44.457758
|
||||
5000 317.0712 -2.1014946 0 38.84219 43.200259
|
||||
6000 316.56544 -2.0144551 0 38.863921 44.622296
|
||||
7000 318.00823 -2.0601205 0 39.004564 45.31096
|
||||
8000 316.36755 -1.8389853 0 39.013836 45.50011
|
||||
9000 318.31 -2.1029696 0 39.000683 44.238038
|
||||
10000 317.06931 -2.0706174 0 38.872823 44.009842
|
||||
Loop time of 0.372642 on 4 procs for 10000 steps with 1000 atoms
|
||||
|
||||
Performance: 2318.579 ns/day, 0.010 hours/ns, 26835.401 timesteps/s
|
||||
94.8% CPU use with 4 MPI tasks x no OpenMP threads
|
||||
|
||||
MPI task timing breakdown:
|
||||
Section | min time | avg time | max time |%varavg| %total
|
||||
---------------------------------------------------------------
|
||||
Pair | 0.060702 | 0.074426 | 0.103 | 6.3 | 19.97
|
||||
Neigh | 0.006001 | 0.0081906 | 0.010001 | 1.6 | 2.20
|
||||
Comm | 0.13 | 0.18175 | 0.21098 | 7.2 | 48.77
|
||||
Output | 0 | 6.2346e-05 | 0.00024939 | 0.0 | 0.02
|
||||
Modify | 0.039276 | 0.066821 | 0.090003 | 7.1 | 17.93
|
||||
Other | | 0.04139 | | | 11.11
|
||||
|
||||
Nlocal: 250 ave 278 max 221 min
|
||||
Histogram: 1 1 0 0 0 0 0 0 0 2
|
||||
Nghost: 286.25 ave 308 max 263 min
|
||||
Histogram: 1 1 0 0 0 0 0 0 1 1
|
||||
Neighs: 573.5 ave 724 max 413 min
|
||||
Histogram: 1 1 0 0 0 0 0 0 1 1
|
||||
|
||||
Total # of neighbors = 2294
|
||||
Ave neighs/atom = 2.294
|
||||
Neighbor list builds = 99
|
||||
Dangerous builds = 0
|
||||
Total wall time: 0:00:00
|
||||
92
examples/wall/log.9Jan20.wall.specular.g++.1
Normal file
92
examples/wall/log.9Jan20.wall.specular.g++.1
Normal file
@ -0,0 +1,92 @@
|
||||
LAMMPS (09 Jan 2020)
|
||||
units metal
|
||||
dimension 3
|
||||
boundary p f p
|
||||
|
||||
atom_style atomic
|
||||
neighbor 2.0 bin
|
||||
|
||||
# create geometry
|
||||
|
||||
lattice sc 10
|
||||
Lattice spacing in x,y,z = 10 10 10
|
||||
region box block 0 10 0 10 0 10
|
||||
create_box 1 box
|
||||
Created orthogonal box = (0 0 0) to (100 100 100)
|
||||
1 by 1 by 1 MPI processor grid
|
||||
create_atoms 1 box
|
||||
Created 1000 atoms
|
||||
create_atoms CPU = 0 secs
|
||||
|
||||
mass 1 39.95
|
||||
|
||||
# LJ potentials
|
||||
|
||||
pair_style lj/cut 8.5
|
||||
pair_coeff * * 0.01 3.4 8.5
|
||||
|
||||
# initial velocities
|
||||
|
||||
velocity all create 300 482748
|
||||
fix 1 all nve
|
||||
|
||||
# specular reflection
|
||||
|
||||
fix ywalls all wall/reflect ylo EDGE yhi EDGE
|
||||
|
||||
# run
|
||||
|
||||
thermo 1000
|
||||
run 10000
|
||||
Neighbor list info ...
|
||||
update every 1 steps, delay 10 steps, check yes
|
||||
max neighbors/atom: 2000, page size: 100000
|
||||
master list distance cutoff = 10.5
|
||||
ghost atom cutoff = 10.5
|
||||
binsize = 5.25, bins = 20 20 20
|
||||
1 neighbor lists, perpetual/occasional/extra = 1 0 0
|
||||
(1) pair lj/cut, perpetual
|
||||
attributes: half, newton on
|
||||
pair build: half/bin/atomonly/newton
|
||||
stencil: half/bin/3d/newton
|
||||
bin: standard
|
||||
Per MPI rank memory allocation (min/avg/max) = 3.137 | 3.137 | 3.137 Mbytes
|
||||
Step Temp E_pair E_mol TotEng Press
|
||||
0 300 0 0 38.739265 41.378094
|
||||
1000 305.24846 -0.81252388 0 38.604479 42.984882
|
||||
2000 313.42563 -1.9181413 0 38.554788 43.314782
|
||||
3000 312.765 -1.8445772 0 38.543044 44.006858
|
||||
4000 312.70958 -1.8420045 0 38.53846 44.808265
|
||||
5000 313.4634 -1.9373681 0 38.540438 43.27283
|
||||
6000 314.19203 -2.0319378 0 38.539957 44.403177
|
||||
7000 314.51643 -2.0700345 0 38.543751 42.566368
|
||||
8000 314.67639 -2.0991652 0 38.535275 44.02504
|
||||
9000 315.17416 -2.1591689 0 38.53955 43.421838
|
||||
10000 314.20849 -2.0315185 0 38.542502 43.522426
|
||||
Loop time of 1.08403 on 1 procs for 10000 steps with 1000 atoms
|
||||
|
||||
Performance: 797.028 ns/day, 0.030 hours/ns, 9224.862 timesteps/s
|
||||
56.0% CPU use with 1 MPI tasks x no OpenMP threads
|
||||
|
||||
MPI task timing breakdown:
|
||||
Section | min time | avg time | max time |%varavg| %total
|
||||
---------------------------------------------------------------
|
||||
Pair | 0.96636 | 0.96636 | 0.96636 | 0.0 | 89.15
|
||||
Neigh | 0.0087926 | 0.0087926 | 0.0087926 | 0.0 | 0.81
|
||||
Comm | 0.022686 | 0.022686 | 0.022686 | 0.0 | 2.09
|
||||
Output | 0 | 0 | 0 | 0.0 | 0.00
|
||||
Modify | 0.071106 | 0.071106 | 0.071106 | 0.0 | 6.56
|
||||
Other | | 0.01508 | | | 1.39
|
||||
|
||||
Nlocal: 1000 ave 1000 max 1000 min
|
||||
Histogram: 1 0 0 0 0 0 0 0 0 0
|
||||
Nghost: 480 ave 480 max 480 min
|
||||
Histogram: 1 0 0 0 0 0 0 0 0 0
|
||||
Neighs: 2304 ave 2304 max 2304 min
|
||||
Histogram: 1 0 0 0 0 0 0 0 0 0
|
||||
|
||||
Total # of neighbors = 2304
|
||||
Ave neighs/atom = 2.304
|
||||
Neighbor list builds = 87
|
||||
Dangerous builds = 0
|
||||
Total wall time: 0:00:01
|
||||
92
examples/wall/log.9Jan20.wall.specular.g++.4
Normal file
92
examples/wall/log.9Jan20.wall.specular.g++.4
Normal file
@ -0,0 +1,92 @@
|
||||
LAMMPS (09 Jan 2020)
|
||||
units metal
|
||||
dimension 3
|
||||
boundary p f p
|
||||
|
||||
atom_style atomic
|
||||
neighbor 2.0 bin
|
||||
|
||||
# create geometry
|
||||
|
||||
lattice sc 10
|
||||
Lattice spacing in x,y,z = 10 10 10
|
||||
region box block 0 10 0 10 0 10
|
||||
create_box 1 box
|
||||
Created orthogonal box = (0 0 0) to (100 100 100)
|
||||
1 by 2 by 2 MPI processor grid
|
||||
create_atoms 1 box
|
||||
Created 1000 atoms
|
||||
create_atoms CPU = 0 secs
|
||||
|
||||
mass 1 39.95
|
||||
|
||||
# LJ potentials
|
||||
|
||||
pair_style lj/cut 8.5
|
||||
pair_coeff * * 0.01 3.4 8.5
|
||||
|
||||
# initial velocities
|
||||
|
||||
velocity all create 300 482748
|
||||
fix 1 all nve
|
||||
|
||||
# specular reflection
|
||||
|
||||
fix ywalls all wall/reflect ylo EDGE yhi EDGE
|
||||
|
||||
# run
|
||||
|
||||
thermo 1000
|
||||
run 10000
|
||||
Neighbor list info ...
|
||||
update every 1 steps, delay 10 steps, check yes
|
||||
max neighbors/atom: 2000, page size: 100000
|
||||
master list distance cutoff = 10.5
|
||||
ghost atom cutoff = 10.5
|
||||
binsize = 5.25, bins = 20 20 20
|
||||
1 neighbor lists, perpetual/occasional/extra = 1 0 0
|
||||
(1) pair lj/cut, perpetual
|
||||
attributes: half, newton on
|
||||
pair build: half/bin/atomonly/newton
|
||||
stencil: half/bin/3d/newton
|
||||
bin: standard
|
||||
Per MPI rank memory allocation (min/avg/max) = 3.085 | 3.09 | 3.096 Mbytes
|
||||
Step Temp E_pair E_mol TotEng Press
|
||||
0 300 0 0 38.739265 41.378094
|
||||
1000 305.18674 -0.80847964 0 38.600554 42.877223
|
||||
2000 313.99246 -1.9948292 0 38.551295 43.475585
|
||||
3000 313.86673 -1.987971 0 38.541917 43.155182
|
||||
4000 313.11947 -1.8945644 0 38.53883 44.035201
|
||||
5000 314.92476 -2.1260059 0 38.540507 42.012978
|
||||
6000 313.46259 -1.93896 0 38.538742 44.197131
|
||||
7000 314.97475 -2.1392782 0 38.53369 43.91008
|
||||
8000 313.88617 -1.9970823 0 38.535317 44.277056
|
||||
9000 314.1612 -2.0304174 0 38.537496 43.495036
|
||||
10000 315.4836 -2.2052704 0 38.533406 42.624901
|
||||
Loop time of 0.337861 on 4 procs for 10000 steps with 1000 atoms
|
||||
|
||||
Performance: 2557.262 ns/day, 0.009 hours/ns, 29597.934 timesteps/s
|
||||
96.8% CPU use with 4 MPI tasks x no OpenMP threads
|
||||
|
||||
MPI task timing breakdown:
|
||||
Section | min time | avg time | max time |%varavg| %total
|
||||
---------------------------------------------------------------
|
||||
Pair | 0.044001 | 0.059837 | 0.1 | 9.5 | 17.71
|
||||
Neigh | 0.0062642 | 0.0090668 | 0.015001 | 3.7 | 2.68
|
||||
Comm | 0.144 | 0.18421 | 0.21583 | 6.2 | 54.52
|
||||
Output | 0 | 0.0042874 | 0.017 | 11.2 | 1.27
|
||||
Modify | 0.031019 | 0.037255 | 0.045001 | 2.7 | 11.03
|
||||
Other | | 0.0432 | | | 12.79
|
||||
|
||||
Nlocal: 250 ave 278 max 220 min
|
||||
Histogram: 2 0 0 0 0 0 0 0 0 2
|
||||
Nghost: 277.5 ave 302 max 252 min
|
||||
Histogram: 1 0 1 0 0 0 0 1 0 1
|
||||
Neighs: 568 ave 709 max 391 min
|
||||
Histogram: 1 0 1 0 0 0 0 0 0 2
|
||||
|
||||
Total # of neighbors = 2272
|
||||
Ave neighs/atom = 2.272
|
||||
Neighbor list builds = 86
|
||||
Dangerous builds = 0
|
||||
Total wall time: 0:00:00
|
||||
Reference in New Issue
Block a user