Updated 2 species example to use an existing potential, and generated new log files for each case.
This commit is contained in:
jstewa
38
examples/USER/misc/electron_stopping_fit/in.cascade_AlCu
Normal file
38
examples/USER/misc/electron_stopping_fit/in.cascade_AlCu
Normal file
@ -0,0 +1,38 @@
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# ***
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# Example input for including electronic stopping effects using fix electron/stopping/fit
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# Al lattice with a single incident Cu atom - multiple species simulation
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# ***
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units metal
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boundary p p p
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lattice fcc 4.0495
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region box block -10 10 -10 10 -10 10
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create_box 2 box
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create_atoms 1 box
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pair_style eam/alloy
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pair_coeff * * ../../../../potentials/AlCu.eam.alloy Al Cu
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mass 1 26.982
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mass 2 63.546
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velocity all create 300 42534 mom yes rot yes
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set atom 1 type 2
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group pka id 1
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velocity pka set 1120 1620 400
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fix 1 all nve
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fix 2 all dt/reset 1 NULL 0.001 0.05 emax 10.0
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fix 3 all electron/stopping/fit 3.49 1.8e-3 9.0e-8 7.57 4.2e-3 5.0e-8
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thermo 5
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thermo_style custom step dt time temp pe ke f_3
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thermo_modify lost warn flush yes
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#dump 0 all custom 10 dump.pka_* id type x y z vx vy vz fx fy fz
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#dump_modify 0 first yes
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run 100
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@ -0,0 +1,115 @@
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LAMMPS (18 Sep 2020)
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OMP_NUM_THREADS environment is not set. Defaulting to 1 thread. (src/comm.cpp:94)
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using 1 OpenMP thread(s) per MPI task
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# ***
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# Example input for including electronic stopping effects using fix electron/stopping/fit
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# Al lattice with a single incident Cu atom - multiple species simulation
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# ***
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units metal
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boundary p p p
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lattice fcc 4.0495
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Lattice spacing in x,y,z = 4.0495000 4.0495000 4.0495000
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region box block -10 10 -10 10 -10 10
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create_box 2 box
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Created orthogonal box = (-40.495000 -40.495000 -40.495000) to (40.495000 40.495000 40.495000)
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1 by 1 by 1 MPI processor grid
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create_atoms 1 box
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Created 32000 atoms
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create_atoms CPU = 0.004 seconds
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pair_style eam/alloy
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pair_coeff * * ../../../../potentials/AlCu.eam.alloy Al Cu
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Reading eam/alloy potential file ../../../../potentials/AlCu.eam.alloy with DATE: 2008-10-01
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mass 1 26.982
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mass 2 63.546
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velocity all create 300 42534 mom yes rot yes
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set atom 1 type 2
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Setting atom values ...
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1 settings made for type
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group pka id 1
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1 atoms in group pka
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velocity pka set 1120 1620 400
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fix 1 all nve
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fix 2 all dt/reset 1 NULL 0.001 0.05 emax 10.0
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fix 3 all electron/stopping/fit 3.49 1.8e-3 9.0e-8 7.57 4.2e-3 5.0e-8
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thermo 5
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thermo_style custom step dt time temp pe ke f_3
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thermo_modify lost warn flush yes
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#dump 0 all custom 10 dump.pka_* id type x y z vx vy vz fx fy fz
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#dump_modify 0 first yes
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run 100
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Neighbor list info ...
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update every 1 steps, delay 10 steps, check yes
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max neighbors/atom: 2000, page size: 100000
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master list distance cutoff = 8.6825
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ghost atom cutoff = 8.6825
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binsize = 4.34125, bins = 19 19 19
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1 neighbor lists, perpetual/occasional/extra = 1 0 0
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(1) pair eam/alloy, perpetual
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attributes: half, newton on
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pair build: half/bin/atomonly/newton
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stencil: half/bin/3d/newton
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bin: standard
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Per MPI rank memory allocation (min/avg/max) = 23.27 | 23.27 | 23.27 Mbytes
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Step Dt Time Temp PotEng KinEng f_3
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||||
0 2.4879625e-05 0 53029.167 -106186.96 219339 0
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5 2.4881895e-05 0.00012440247 53019.542 -106184.2 219299.18 36.968257
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10 1.0341799e-05 0.00021830163 53006.803 -106159.67 219246.49 64.866504
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15 5.6753071e-06 0.0002583636 52996.09 -106127.26 219202.18 76.766363
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||||
20 4.0862476e-06 0.0002830119 52987.566 -106099.31 219166.93 84.086344
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25 3.3677164e-06 0.00030179992 52980.99 -106077.67 219139.73 89.665096
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||||
30 3.0218093e-06 0.00031784053 52976.302 -106063.03 219120.34 94.427505
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||||
35 2.8935922e-06 0.00033262008 52973.489 -106055.77 219108.7 98.815168
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||||
40 2.9394209e-06 0.00034711037 52972.541 -106056.15 219104.78 103.11678
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||||
45 3.1822694e-06 0.00036220043 52973.425 -106064.3 219108.44 107.59642
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||||
50 3.743784e-06 0.00037905999 52976.072 -106080.26 219119.38 112.60152
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55 5.0685177e-06 0.0003999287 52980.344 -106104.15 219137.05 118.79722
|
||||
60 1.0189784e-05 0.00043198334 52985.861 -106136.52 219159.88 128.31484
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||||
65 1.8636384e-05 0.00052946777 52985.275 -106162.53 219157.45 157.2625
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||||
70 1.844772e-05 0.00061001061 52977.927 -106155.89 219127.06 181.17691
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||||
75 2.4893022e-05 0.00072690857 52972.391 -106168.08 219104.16 215.88136
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||||
80 7.390618e-06 0.00081149431 52959.379 -106139.89 219050.34 240.98969
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||||
85 4.1547853e-06 0.00084037647 52948.078 -106101.74 219003.59 249.56079
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||||
90 2.9763749e-06 0.00085843347 52938.03 -106065.54 218962.03 254.91825
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||||
95 2.3727508e-06 0.00087197081 52929.043 -106032.37 218924.86 258.93397
|
||||
100 2.0138478e-06 0.00088304936 52921.103 -106002.81 218892.02 262.21977
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Loop time of 9.53154 on 1 procs for 100 steps with 32000 atoms
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Performance: 0.002 ns/day, 13147.213 hours/ns, 10.491 timesteps/s
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99.7% CPU use with 1 MPI tasks x 1 OpenMP threads
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MPI task timing breakdown:
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Section | min time | avg time | max time |%varavg| %total
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||||
---------------------------------------------------------------
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||||
Pair | 8.815 | 8.815 | 8.815 | 0.0 | 92.48
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||||
Neigh | 0.38408 | 0.38408 | 0.38408 | 0.0 | 4.03
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Comm | 0.029049 | 0.029049 | 0.029049 | 0.0 | 0.30
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Output | 0.0025912 | 0.0025912 | 0.0025912 | 0.0 | 0.03
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||||
Modify | 0.28624 | 0.28624 | 0.28624 | 0.0 | 3.00
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||||
Other | | 0.01456 | | | 0.15
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||||
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Nlocal: 32000.0 ave 32000 max 32000 min
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||||
Histogram: 1 0 0 0 0 0 0 0 0 0
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Nghost: 26825.0 ave 26825 max 26825 min
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Histogram: 1 0 0 0 0 0 0 0 0 0
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Neighs: 2.81599e+06 ave 2.81599e+06 max 2.81599e+06 min
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Histogram: 1 0 0 0 0 0 0 0 0 0
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Total # of neighbors = 2815993
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Ave neighs/atom = 87.999781
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Neighbor list builds = 5
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Dangerous builds = 3
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||||
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Please see the log.cite file for references relevant to this simulation
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Total wall time: 0:00:09
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||||
@ -0,0 +1,115 @@
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||||
LAMMPS (18 Sep 2020)
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OMP_NUM_THREADS environment is not set. Defaulting to 1 thread. (src/comm.cpp:94)
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using 1 OpenMP thread(s) per MPI task
|
||||
# ***
|
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# Example input for including electronic stopping effects using fix electron/stopping/fit
|
||||
# Al lattice with a single incident Cu atom - multiple species simulation
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# ***
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|
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units metal
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||||
boundary p p p
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||||
|
||||
lattice fcc 4.0495
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||||
Lattice spacing in x,y,z = 4.0495000 4.0495000 4.0495000
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||||
|
||||
region box block -10 10 -10 10 -10 10
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create_box 2 box
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Created orthogonal box = (-40.495000 -40.495000 -40.495000) to (40.495000 40.495000 40.495000)
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1 by 2 by 2 MPI processor grid
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create_atoms 1 box
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Created 32000 atoms
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create_atoms CPU = 0.001 seconds
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pair_style eam/alloy
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pair_coeff * * ../../../../potentials/AlCu.eam.alloy Al Cu
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Reading eam/alloy potential file ../../../../potentials/AlCu.eam.alloy with DATE: 2008-10-01
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mass 1 26.982
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mass 2 63.546
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velocity all create 300 42534 mom yes rot yes
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set atom 1 type 2
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Setting atom values ...
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1 settings made for type
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group pka id 1
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1 atoms in group pka
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velocity pka set 1120 1620 400
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||||
|
||||
fix 1 all nve
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||||
fix 2 all dt/reset 1 NULL 0.001 0.05 emax 10.0
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||||
fix 3 all electron/stopping/fit 3.49 1.8e-3 9.0e-8 7.57 4.2e-3 5.0e-8
|
||||
|
||||
thermo 5
|
||||
thermo_style custom step dt time temp pe ke f_3
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||||
thermo_modify lost warn flush yes
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||||
|
||||
#dump 0 all custom 10 dump.pka_* id type x y z vx vy vz fx fy fz
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||||
#dump_modify 0 first yes
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||||
|
||||
run 100
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||||
Neighbor list info ...
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||||
update every 1 steps, delay 10 steps, check yes
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max neighbors/atom: 2000, page size: 100000
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||||
master list distance cutoff = 8.6825
|
||||
ghost atom cutoff = 8.6825
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||||
binsize = 4.34125, bins = 19 19 19
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||||
1 neighbor lists, perpetual/occasional/extra = 1 0 0
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||||
(1) pair eam/alloy, perpetual
|
||||
attributes: half, newton on
|
||||
pair build: half/bin/atomonly/newton
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||||
stencil: half/bin/3d/newton
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||||
bin: standard
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||||
Per MPI rank memory allocation (min/avg/max) = 9.014 | 9.014 | 9.014 Mbytes
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||||
Step Dt Time Temp PotEng KinEng f_3
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||||
0 2.4879625e-05 0 53029.167 -106186.96 219339 0
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||||
5 2.4881895e-05 0.00012440247 53019.542 -106184.2 219299.18 36.968257
|
||||
10 1.0341742e-05 0.00021830123 53006.803 -106159.67 219246.49 64.866388
|
||||
15 5.6752732e-06 0.00025836298 52996.09 -106127.26 219202.18 76.76618
|
||||
20 4.0862174e-06 0.00028301112 52987.566 -106099.31 219166.93 84.086114
|
||||
25 3.3676848e-06 0.00030179899 52980.99 -106077.67 219139.73 89.664821
|
||||
30 3.021773e-06 0.00031783944 52976.302 -106063.02 219120.33 94.427181
|
||||
35 2.8935472e-06 0.00033261879 52973.489 -106055.77 219108.7 98.814784
|
||||
40 2.9393606e-06 0.00034710883 52972.541 -106056.15 219104.78 103.11632
|
||||
45 3.1821803e-06 0.00036219854 52973.425 -106064.29 219108.43 107.59586
|
||||
50 3.7436309e-06 0.00037905755 52976.071 -106080.26 219119.38 112.60079
|
||||
55 5.0681667e-06 0.0003999252 52980.343 -106104.15 219137.05 118.79618
|
||||
60 1.0187808e-05 0.00043197649 52985.861 -106136.51 219159.87 128.3128
|
||||
65 1.8643099e-05 0.00052944037 52985.278 -106162.53 219157.46 157.25436
|
||||
70 1.8445045e-05 0.00060999223 52977.928 -106155.89 219127.06 181.17146
|
||||
75 2.4893021e-05 0.00072688076 52972.393 -106168.08 219104.17 215.8731
|
||||
80 7.3916674e-06 0.0008114874 52959.382 -106139.9 219050.35 240.98764
|
||||
85 4.1550998e-06 0.00084037284 52948.08 -106101.75 219003.6 249.55971
|
||||
90 2.976545e-06 0.00085843108 52938.032 -106065.55 218962.04 254.91754
|
||||
95 2.3728646e-06 0.00087196913 52929.045 -106032.38 218924.87 258.93348
|
||||
100 2.0139362e-06 0.00088304819 52921.106 -106002.82 218892.03 262.21943
|
||||
Loop time of 2.45676 on 4 procs for 100 steps with 32000 atoms
|
||||
|
||||
Performance: 0.007 ns/day, 3388.559 hours/ns, 40.704 timesteps/s
|
||||
99.8% CPU use with 4 MPI tasks x 1 OpenMP threads
|
||||
|
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MPI task timing breakdown:
|
||||
Section | min time | avg time | max time |%varavg| %total
|
||||
---------------------------------------------------------------
|
||||
Pair | 2.2127 | 2.2257 | 2.2399 | 0.8 | 90.59
|
||||
Neigh | 0.095856 | 0.097842 | 0.10197 | 0.8 | 3.98
|
||||
Comm | 0.03626 | 0.054908 | 0.069787 | 6.3 | 2.23
|
||||
Output | 0.00088538 | 0.0011005 | 0.0017236 | 1.1 | 0.04
|
||||
Modify | 0.072449 | 0.072553 | 0.072611 | 0.0 | 2.95
|
||||
Other | | 0.004684 | | | 0.19
|
||||
|
||||
Nlocal: 8000.00 ave 8033 max 7977 min
|
||||
Histogram: 1 0 1 1 0 0 0 0 0 1
|
||||
Nghost: 12605.0 ave 12628 max 12572 min
|
||||
Histogram: 1 0 0 0 0 0 1 1 0 1
|
||||
Neighs: 703998.0 ave 706570 max 702282 min
|
||||
Histogram: 1 1 0 0 1 0 0 0 0 1
|
||||
|
||||
Total # of neighbors = 2815992
|
||||
Ave neighs/atom = 87.999750
|
||||
Neighbor list builds = 5
|
||||
Dangerous builds = 3
|
||||
|
||||
Please see the log.cite file for references relevant to this simulation
|
||||
|
||||
Total wall time: 0:00:02
|
||||
@ -0,0 +1,113 @@
|
||||
LAMMPS (18 Sep 2020)
|
||||
OMP_NUM_THREADS environment is not set. Defaulting to 1 thread. (src/comm.cpp:94)
|
||||
using 1 OpenMP thread(s) per MPI task
|
||||
# ***
|
||||
# Example input for including electronic stopping effects using fix electron/stopping/fit
|
||||
# Si lattice with one primary knock-on atom (PKA) - single species simulation
|
||||
# ***
|
||||
|
||||
units metal
|
||||
boundary p p p
|
||||
|
||||
lattice diamond 5.431
|
||||
Lattice spacing in x,y,z = 5.4310000 5.4310000 5.4310000
|
||||
|
||||
region box block -10 10 -10 10 -10 10
|
||||
create_box 1 box
|
||||
Created orthogonal box = (-54.310000 -54.310000 -54.310000) to (54.310000 54.310000 54.310000)
|
||||
1 by 1 by 1 MPI processor grid
|
||||
create_atoms 1 box
|
||||
Created 64000 atoms
|
||||
create_atoms CPU = 0.008 seconds
|
||||
|
||||
pair_style tersoff/zbl
|
||||
pair_coeff * * ../../../../potentials/SiC.tersoff.zbl Si
|
||||
Reading tersoff/zbl potential file ../../../../potentials/SiC.tersoff.zbl with DATE: 2009-04-15
|
||||
|
||||
mass 1 28.0855
|
||||
|
||||
velocity all create 300 42534 mom yes rot yes
|
||||
|
||||
group pka id 1
|
||||
1 atoms in group pka
|
||||
velocity pka set 1120 1620 400
|
||||
|
||||
fix 1 all nve
|
||||
fix 2 all dt/reset 1 NULL 0.001 0.05 emax 10.0
|
||||
fix 3 all electron/stopping/fit 4.63 3.3e-3 4.0e-8
|
||||
|
||||
thermo 5
|
||||
thermo_style custom step dt time temp pe ke f_3
|
||||
thermo_modify lost warn flush yes
|
||||
|
||||
#dump 0 all custom 10 dump.pka_* id type x y z vx vy vz fx fy fz
|
||||
#dump_modify 0 first yes
|
||||
|
||||
run 100
|
||||
Neighbor list info ...
|
||||
update every 1 steps, delay 10 steps, check yes
|
||||
max neighbors/atom: 2000, page size: 100000
|
||||
master list distance cutoff = 5
|
||||
ghost atom cutoff = 5
|
||||
binsize = 2.5, bins = 44 44 44
|
||||
1 neighbor lists, perpetual/occasional/extra = 1 0 0
|
||||
(1) pair tersoff/zbl, perpetual
|
||||
attributes: full, newton on
|
||||
pair build: full/bin/atomonly
|
||||
stencil: full/bin/3d
|
||||
bin: standard
|
||||
Per MPI rank memory allocation (min/avg/max) = 23.91 | 23.91 | 23.91 Mbytes
|
||||
Step Dt Time Temp PotEng KinEng f_3
|
||||
0 2.4879625e-05 0 21258.724 -296293.96 175863.22 0
|
||||
5 9.2462185e-06 9.0354398e-05 21252.059 -296277.65 175808.08 38.834393
|
||||
10 6.1558479e-06 0.00013003059 21246.736 -296250.63 175764.05 55.881868
|
||||
15 4.9002335e-06 0.00015681379 21242.649 -296228.27 175730.24 67.386915
|
||||
20 5.853687e-06 0.00018286317 21239.571 -296213.99 175704.78 78.574676
|
||||
25 7.0182823e-06 0.00021483214 21237.286 -296208.81 175685.87 92.303028
|
||||
30 8.2570048e-06 0.00025083646 21236.034 -296213.99 175675.52 107.76296
|
||||
35 6.4734302e-06 0.00029194185 21233.473 -296210.33 175654.33 125.41212
|
||||
40 7.3445302e-06 0.00032561085 21231.196 -296205.94 175635.5 139.86641
|
||||
45 6.9480705e-06 0.00036268325 21230.21 -296213.68 175627.33 155.78046
|
||||
50 7.2224188e-06 0.00039655436 21230.512 -296230.74 175629.84 170.32001
|
||||
55 1.0773409e-05 0.00044221823 21230.023 -296246.37 175625.79 189.92217
|
||||
60 5.7527075e-06 0.00048339879 21226.064 -296231.33 175593.04 207.5982
|
||||
65 5.8568503e-06 0.0005110075 21222.544 -296213.97 175563.92 219.44643
|
||||
70 6.7430644e-06 0.00054252027 21220.179 -296207.92 175544.35 232.96808
|
||||
75 7.0523029e-06 0.00057648256 21219.781 -296219.19 175541.06 247.53974
|
||||
80 1.784394e-05 0.00062210154 21221.276 -296251.35 175553.43 267.11364
|
||||
85 2.1885193e-05 0.0007395532 21218.037 -296274.94 175526.64 317.50995
|
||||
90 8.233509e-06 0.00081518257 21211.247 -296251.53 175470.47 349.95382
|
||||
95 5.1490725e-06 0.00084789415 21205.33 -296216.55 175421.52 363.982
|
||||
100 5.7628664e-06 0.0008764946 21200.168 -296186.27 175378.81 376.24357
|
||||
Loop time of 20.4868 on 1 procs for 100 steps with 64000 atoms
|
||||
|
||||
Performance: 0.002 ns/day, 9874.909 hours/ns, 4.881 timesteps/s
|
||||
99.8% CPU use with 1 MPI tasks x 1 OpenMP threads
|
||||
|
||||
MPI task timing breakdown:
|
||||
Section | min time | avg time | max time |%varavg| %total
|
||||
---------------------------------------------------------------
|
||||
Pair | 19.397 | 19.397 | 19.397 | 0.0 | 94.68
|
||||
Neigh | 0.45332 | 0.45332 | 0.45332 | 0.0 | 2.21
|
||||
Comm | 0.035144 | 0.035144 | 0.035144 | 0.0 | 0.17
|
||||
Output | 0.0040397 | 0.0040397 | 0.0040397 | 0.0 | 0.02
|
||||
Modify | 0.5739 | 0.5739 | 0.5739 | 0.0 | 2.80
|
||||
Other | | 0.0229 | | | 0.11
|
||||
|
||||
Nlocal: 64000.0 ave 64000 max 64000 min
|
||||
Histogram: 1 0 0 0 0 0 0 0 0 0
|
||||
Nghost: 18341.0 ave 18341 max 18341 min
|
||||
Histogram: 1 0 0 0 0 0 0 0 0 0
|
||||
Neighs: 0.00000 ave 0 max 0 min
|
||||
Histogram: 1 0 0 0 0 0 0 0 0 0
|
||||
FullNghs: 1.79199e+06 ave 1.79199e+06 max 1.79199e+06 min
|
||||
Histogram: 1 0 0 0 0 0 0 0 0 0
|
||||
|
||||
Total # of neighbors = 1791990
|
||||
Ave neighs/atom = 27.999844
|
||||
Neighbor list builds = 7
|
||||
Dangerous builds = 2
|
||||
|
||||
Please see the log.cite file for references relevant to this simulation
|
||||
|
||||
Total wall time: 0:00:20
|
||||
@ -0,0 +1,113 @@
|
||||
LAMMPS (18 Sep 2020)
|
||||
OMP_NUM_THREADS environment is not set. Defaulting to 1 thread. (src/comm.cpp:94)
|
||||
using 1 OpenMP thread(s) per MPI task
|
||||
# ***
|
||||
# Example input for including electronic stopping effects using fix electron/stopping/fit
|
||||
# Si lattice with one primary knock-on atom (PKA) - single species simulation
|
||||
# ***
|
||||
|
||||
units metal
|
||||
boundary p p p
|
||||
|
||||
lattice diamond 5.431
|
||||
Lattice spacing in x,y,z = 5.4310000 5.4310000 5.4310000
|
||||
|
||||
region box block -10 10 -10 10 -10 10
|
||||
create_box 1 box
|
||||
Created orthogonal box = (-54.310000 -54.310000 -54.310000) to (54.310000 54.310000 54.310000)
|
||||
1 by 2 by 2 MPI processor grid
|
||||
create_atoms 1 box
|
||||
Created 64000 atoms
|
||||
create_atoms CPU = 0.003 seconds
|
||||
|
||||
pair_style tersoff/zbl
|
||||
pair_coeff * * ../../../../potentials/SiC.tersoff.zbl Si
|
||||
Reading tersoff/zbl potential file ../../../../potentials/SiC.tersoff.zbl with DATE: 2009-04-15
|
||||
|
||||
mass 1 28.0855
|
||||
|
||||
velocity all create 300 42534 mom yes rot yes
|
||||
|
||||
group pka id 1
|
||||
1 atoms in group pka
|
||||
velocity pka set 1120 1620 400
|
||||
|
||||
fix 1 all nve
|
||||
fix 2 all dt/reset 1 NULL 0.001 0.05 emax 10.0
|
||||
fix 3 all electron/stopping/fit 4.63 3.3e-3 4.0e-8
|
||||
|
||||
thermo 5
|
||||
thermo_style custom step dt time temp pe ke f_3
|
||||
thermo_modify lost warn flush yes
|
||||
|
||||
#dump 0 all custom 10 dump.pka_* id type x y z vx vy vz fx fy fz
|
||||
#dump_modify 0 first yes
|
||||
|
||||
run 100
|
||||
Neighbor list info ...
|
||||
update every 1 steps, delay 10 steps, check yes
|
||||
max neighbors/atom: 2000, page size: 100000
|
||||
master list distance cutoff = 5
|
||||
ghost atom cutoff = 5
|
||||
binsize = 2.5, bins = 44 44 44
|
||||
1 neighbor lists, perpetual/occasional/extra = 1 0 0
|
||||
(1) pair tersoff/zbl, perpetual
|
||||
attributes: full, newton on
|
||||
pair build: full/bin/atomonly
|
||||
stencil: full/bin/3d
|
||||
bin: standard
|
||||
Per MPI rank memory allocation (min/avg/max) = 7.777 | 7.777 | 7.777 Mbytes
|
||||
Step Dt Time Temp PotEng KinEng f_3
|
||||
0 2.4879625e-05 0 21258.724 -296293.96 175863.22 0
|
||||
5 9.2462211e-06 9.0354422e-05 21252.059 -296277.66 175808.08 38.834403
|
||||
10 6.1568847e-06 0.00013003069 21246.736 -296250.63 175764.05 55.881913
|
||||
15 4.8997821e-06 0.00015681555 21242.649 -296228.27 175730.24 67.387669
|
||||
20 5.8536714e-06 0.00018286203 21239.571 -296213.99 175704.78 78.574187
|
||||
25 7.0160073e-06 0.00021483347 21237.285 -296208.8 175685.86 92.303599
|
||||
30 8.2556386e-06 0.00025082046 21236.035 -296213.99 175675.53 107.75609
|
||||
35 6.4735852e-06 0.00029193023 21233.474 -296210.34 175654.34 125.40713
|
||||
40 7.3441556e-06 0.00032559783 21231.197 -296205.94 175635.5 139.86082
|
||||
45 6.9483099e-06 0.00036267022 21230.21 -296213.68 175627.34 155.77487
|
||||
50 7.2213562e-06 0.0003965413 21230.513 -296230.74 175629.84 170.31441
|
||||
55 1.0776037e-05 0.00044219672 21230.024 -296246.38 175625.8 189.91293
|
||||
60 5.7538246e-06 0.0004833796 21226.067 -296231.34 175593.06 207.58996
|
||||
65 5.856213e-06 0.00051099409 21222.546 -296213.98 175563.94 219.44067
|
||||
70 6.7431217e-06 0.00054250526 21220.18 -296207.92 175544.37 232.96164
|
||||
75 7.0518411e-06 0.00057646788 21219.781 -296219.18 175541.07 247.53344
|
||||
80 1.7829072e-05 0.00062207162 21221.276 -296251.34 175553.43 267.1008
|
||||
85 2.1894958e-05 0.0007395084 21218.04 -296274.95 175526.66 317.49073
|
||||
90 8.2365472e-06 0.00081516502 21211.25 -296251.55 175470.49 349.94629
|
||||
95 5.1493496e-06 0.00084788428 21205.333 -296216.57 175421.54 363.97777
|
||||
100 5.7652664e-06 0.00087648406 21200.171 -296186.3 175378.84 376.23905
|
||||
Loop time of 5.23182 on 4 procs for 100 steps with 64000 atoms
|
||||
|
||||
Performance: 0.010 ns/day, 2520.759 hours/ns, 19.114 timesteps/s
|
||||
99.7% CPU use with 4 MPI tasks x 1 OpenMP threads
|
||||
|
||||
MPI task timing breakdown:
|
||||
Section | min time | avg time | max time |%varavg| %total
|
||||
---------------------------------------------------------------
|
||||
Pair | 4.8069 | 4.8618 | 4.9229 | 2.0 | 92.93
|
||||
Neigh | 0.11442 | 0.11856 | 0.12948 | 1.8 | 2.27
|
||||
Comm | 0.040943 | 0.098988 | 0.15807 | 14.7 | 1.89
|
||||
Output | 0.0013075 | 0.0014801 | 0.0019936 | 0.8 | 0.03
|
||||
Modify | 0.14496 | 0.14502 | 0.1451 | 0.0 | 2.77
|
||||
Other | | 0.005981 | | | 0.11
|
||||
|
||||
Nlocal: 16000.0 ave 16017 max 15987 min
|
||||
Histogram: 1 0 1 0 0 1 0 0 0 1
|
||||
Nghost: 8044.00 ave 8058 max 8026 min
|
||||
Histogram: 1 0 0 0 1 0 0 0 1 1
|
||||
Neighs: 0.00000 ave 0 max 0 min
|
||||
Histogram: 4 0 0 0 0 0 0 0 0 0
|
||||
FullNghs: 447998.0 ave 448471 max 447634 min
|
||||
Histogram: 1 0 1 0 0 1 0 0 0 1
|
||||
|
||||
Total # of neighbors = 1791990
|
||||
Ave neighs/atom = 27.999844
|
||||
Neighbor list builds = 7
|
||||
Dangerous builds = 2
|
||||
|
||||
Please see the log.cite file for references relevant to this simulation
|
||||
|
||||
Total wall time: 0:00:05
|
||||
Reference in New Issue
Block a user