forked from lijiext/lammps
add MEAM example to fire minimizer examples
This commit is contained in:
Axel Kohlmeyer
parent
0104824727
commit
a155ef8695
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@ -0,0 +1,106 @@
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rc = 4.8
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delr = 0.1
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augt1 = 0
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erose_form = 2
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ialloy = 2
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zbl(1,1) = 0
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nn2(1,1) = 1
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attrac(1,1) = 0.05
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repuls(1,1) = 0.05
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Cmin(1,1,1) = 0.36
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Cmax(1,1,1) = 2.8
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Ec(1,1) = 4.29
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re(1,1) = 2.48
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zbl(2,2) = 0
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nn2(2,2) = 1
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attrac(2,2) = 0
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repuls(2,2) = 0
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Cmin(2,2,2) = 1
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Cmax(2,2,2) = 1.44
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Ec(2,2) = 4.87
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re(2,2) = 2.92
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zbl(3,3) = 0
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nn2(3,3) = 1
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attrac(3,3) = 0
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repuls(3,3) = 0
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Cmin(3,3,3) = 1.41
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Cmax(3,3,3) = 2.8
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Ec(3,3) = 7.37
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re(3,3) = 1.54
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rho0(1) = 1
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rho0(2) = 1
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rho0(3) = 6
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zbl(1,2) = 0
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nn2(1,2) = 1
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Ec(1,2) = 4.8
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re(1,2) = 2.58
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alpha(1,2) = 5.40829351455589
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attrac(1,2) = 0.025
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repuls(1,2) = 0.025
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Cmin(1,1,2) = 1.21
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Cmin(2,2,1) = 0.78
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Cmin(1,2,1) = 0.64
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Cmin(1,2,2) = 0.64
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Cmin(2,1,1) = 0.64
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Cmin(2,1,2) = 0.64
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Cmax(1,1,2) = 2.8
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Cmax(2,2,1) = 2.8
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Cmax(1,2,1) = 2.8
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Cmax(1,2,2) = 2.8
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Cmax(2,1,1) = 2.8
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Cmax(2,1,2) = 2.8
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lattce(1,2) = 'b2'
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zbl(1,3) = 0
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nn2(1,3) = 1
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Ec(1,3) = 4.11
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re(1,3) = 2.364
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alpha(1,3) = 5.80973101300077
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attrac(1,3) = 0.0375
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repuls(1,3) = 0.0375
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Cmin(1,1,3) = 0.36
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Cmin(3,3,1) = 0.16
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Cmin(1,3,1) = 0.16
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Cmin(1,3,3) = 0.16
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Cmin(3,1,1) = 0.16
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Cmin(3,1,3) = 0.16
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Cmax(1,1,3) = 2.8
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Cmax(3,3,1) = 1.44
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Cmax(1,3,1) = 2.8
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Cmax(1,3,3) = 2.8
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Cmax(3,1,1) = 2.8
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Cmax(3,1,3) = 2.8
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lattce(1,3) = 'l12'
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zbl(2,3) = 0
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nn2(2,3) = 1
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Ec(2,3) = 6.9
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re(2,3) = 2.21
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alpha(2,3) = 4.61077143078645
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attrac(2,3) = 0
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repuls(2,3) = 0
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Cmin(2,2,3) = 0.64
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Cmin(3,3,2) = 0.64
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Cmin(2,3,2) = 1.1962171043519
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Cmin(2,3,3) = 1.1962171043519
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Cmin(3,2,2) = 1.1962171043519
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Cmin(3,2,3) = 1.1962171043519
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Cmax(2,2,3) = 1.44
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Cmax(3,3,2) = 2.8
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Cmax(2,3,2) = 2.8
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Cmax(2,3,3) = 2.8
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Cmax(3,2,2) = 2.8
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Cmax(3,2,3) = 2.8
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lattce(2,3) = 'b1'
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Cmax(1,2,3) = 2.06
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Cmax(1,3,2) = 2.80
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Cmax(2,3,1) = 2.80
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Cmin(1,2,3) = 0.49
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Cmin(1,3,2) = 0.56
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Cmin(2,3,1) = 0.56
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@ -0,0 +1,13 @@
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# meam data UNITS: metal
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# elt lat z ielement atwt
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# alpha b0 b1 b2 b3 alat esub asub
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# t0 t1 t2 t3 rozero ibar
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'Fe' 'bcc' 8 1 55.847
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5.1571615396 4.15 1.00 1.00 1.00 2.8636573352 4.29 0.56
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1 2.60 1.80 -7.20 1.00 3
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'Ti' 'hcp' 12 1 47.880
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4.7194566335 2.70 1.00 3.00 1.00 2.9200000000 4.87 0.66
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1 6.80 -2.00 -12.00 1.00 3
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'C' 'dia' 4 1 12.011
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4.3651999166 4.25 2.80 2.00 5.00 3.5564776582 7.37 1.18
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1 3.20 1.44 -4.48 6.00 3
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File diff suppressed because it is too large
Load Diff
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@ -0,0 +1,21 @@
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units metal
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atom_style atomic
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boundary p p p
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read_data data.fe
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pair_style meam
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pair_coeff * * FeTiClibrary.meam Fe Ti C FeTiC.meam C Fe
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thermo 10
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thermo_style custom step pe etotal fmax fnorm temp press
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thermo_modify format 4*6 %14.10f
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#dump equilibration all custom 1 dump.equilibration id type xu yu zu #v_Adam_m
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min_style fire
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min_modify abcfire yes
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minimize 0 1e-8 2000 2000
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@ -0,0 +1,20 @@
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units metal
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atom_style atomic
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boundary p p p
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read_data data.fe
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pair_style meam
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pair_coeff * * FeTiClibrary.meam Fe Ti C FeTiC.meam C Fe
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thermo 10
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thermo_style custom step pe etotal fmax fnorm temp press
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thermo_modify format 4*6 %14.10f
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#dump equilibration all custom 1 dump.equilibration id type xu yu zu #v_Adam_m
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min_style fire
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minimize 0 1e-8 2000 2000
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@ -0,0 +1,164 @@
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LAMMPS (22 Dec 2022)
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OMP_NUM_THREADS environment is not set. Defaulting to 1 thread. (src/comm.cpp:98)
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using 1 OpenMP thread(s) per MPI task
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units metal
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atom_style atomic
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boundary p p p
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read_data data.fe
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Reading data file ...
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orthogonal box = (0 0 0) to (28.544 28.544 28.544)
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1 by 1 by 1 MPI processor grid
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reading atoms ...
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2010 atoms
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reading velocities ...
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2010 velocities
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read_data CPU = 0.008 seconds
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pair_style meam
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pair_coeff * * FeTiClibrary.meam Fe Ti C FeTiC.meam C Fe
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thermo 10
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thermo_style custom step pe etotal fmax fnorm temp press
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thermo_modify format 4*6 %14.10f
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#dump equilibration all custom 1 dump.equilibration id type xu yu zu #v_Adam_m
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min_style fire
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min_modify abcfire yes
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minimize 0 1e-8 2000 2000
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Neighbor list info ...
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update: every = 1 steps, delay = 0 steps, check = yes
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max neighbors/atom: 2000, page size: 100000
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master list distance cutoff = 6.8
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ghost atom cutoff = 6.8
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binsize = 3.4, bins = 9 9 9
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2 neighbor lists, perpetual/occasional/extra = 2 0 0
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(1) pair meam, perpetual
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attributes: full, newton on
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pair build: full/bin/atomonly
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stencil: full/bin/3d
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bin: standard
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(2) pair meam, perpetual, half/full from (1)
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attributes: half, newton on
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pair build: halffull/newton
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stencil: none
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bin: none
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Parameters for fire:
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dmax delaystep dtgrow dtshrink alpha0 alphashrink tmax tmin integrator halfstepback abcfire
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0.1 20 1.1 0.5 0.25 0.99 10 0.02 eulerimplicit yes yes
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Per MPI rank memory allocation (min/avg/max) = 13.27 | 13.27 | 13.27 Mbytes
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Step PotEng TotEng Fmax Fnorm Temp Press
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0 -8539.4134 -8539.4134 33.3812609852 149.2218938260 0.0000000000 42466.191
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10 -8635.2561 -8621.874 0.9035374930 8.2841652563 51.5321376919 24701.182
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20 -8638.1322 -8637.9357 0.2179866784 2.4553386624 0.7567028383 24392.093
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30 -8638.5411 -8633.5915 0.0704221916 0.9114623898 19.0603547295 24324.082
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40 -8638.7307 -8635.0354 0.0171101148 0.2845462418 14.2299231191 24249.07
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50 -8638.7764 -8638.7764 0.0232158425 0.1195248412 0.0000062096 24065.961
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60 -8638.7772 -8638.7578 0.0054237107 0.0968719805 0.0746392559 24063.887
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70 -8638.7786 -8638.753 0.0043159214 0.0867099619 0.0987414646 24064.322
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80 -8638.7809 -8638.7532 0.0029784363 0.0718894582 0.1066340300 24064.12
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90 -8638.7852 -8638.7546 0.0018278251 0.0423997876 0.1177458780 24063.572
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100 -8638.787 -8638.787 0.0313352366 0.0592265786 0.0000033266 24061.369
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110 -8638.787 -8638.7867 0.0055507072 0.0251576061 0.0012867761 24061.365
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120 -8638.7871 -8638.7858 0.0008575018 0.0226351789 0.0046770192 24061.379
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130 -8638.7871 -8638.7858 0.0014000595 0.0217216709 0.0049964508 24061.335
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140 -8638.7872 -8638.7858 0.0006775017 0.0193034293 0.0054090574 24061.226
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150 -8638.7875 -8638.7859 0.0004585222 0.0130851805 0.0063013510 24060.956
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160 -8638.7877 -8638.7877 0.0010772011 0.0058996438 0.0001742557 24060.59
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170 -8638.7877 -8638.7877 0.0016576920 0.0061269582 0.0001709578 24060.586
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180 -8638.7877 -8638.7877 0.0018537651 0.0062372856 0.0000309151 24060.583
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190 -8638.7877 -8638.7877 0.0004272120 0.0054160960 0.0000834607 24060.582
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200 -8638.7877 -8638.7877 0.0001840014 0.0052931259 0.0000900680 24060.579
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210 -8638.7877 -8638.7877 0.0001760180 0.0050705626 0.0001003210 24060.572
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220 -8638.7877 -8638.7877 0.0001537542 0.0044462229 0.0001267583 24060.552
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230 -8638.7878 -8638.7877 0.0000859055 0.0025350010 0.0001886971 24060.486
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240 -8638.7878 -8638.7878 0.0007620364 0.0019253589 0.0000000012 24060.446
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250 -8638.7878 -8638.7878 0.0000947804 0.0014613046 0.0000174347 24060.444
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260 -8638.7878 -8638.7878 0.0000795833 0.0013709865 0.0000226726 24060.441
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270 -8638.7878 -8638.7878 0.0000405720 0.0012093173 0.0000247925 24060.435
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280 -8638.7878 -8638.7878 0.0000257889 0.0007705466 0.0000286960 24060.418
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290 -8638.7878 -8638.7878 0.0022597503 0.0044779276 0.0000093289 24060.402
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300 -8638.7878 -8638.7878 0.0001024146 0.0003913964 0.0000019137 24060.402
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310 -8638.7878 -8638.7878 0.0000242009 0.0003432070 0.0000000383 24060.402
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320 -8638.7878 -8638.7878 0.0000111806 0.0003388136 0.0000000650 24060.402
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330 -8638.7878 -8638.7878 0.0000110924 0.0003360323 0.0000000743 24060.402
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340 -8638.7878 -8638.7878 0.0000108390 0.0003283691 0.0000000966 24060.402
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350 -8638.7878 -8638.7878 0.0000100246 0.0003039216 0.0000001652 24060.401
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360 -8638.7878 -8638.7878 0.0000069676 0.0002119841 0.0000003818 24060.398
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370 -8638.7878 -8638.7878 0.0000091366 0.0001096385 0.0000000024 24060.394
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380 -8638.7878 -8638.7878 0.0000092893 0.0000997325 0.0000001125 24060.393
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390 -8638.7878 -8638.7878 0.0000026972 0.0000829828 0.0000001453 24060.393
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400 -8638.7878 -8638.7878 0.0000074514 0.0000493254 0.0000001670 24060.392
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||||
410 -8638.7878 -8638.7878 0.0000203634 0.0000306333 0.0000000098 24060.39
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420 -8638.7878 -8638.7878 0.0000115677 0.0000220538 0.0000000019 24060.39
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430 -8638.7878 -8638.7878 0.0000008102 0.0000152335 0.0000000025 24060.39
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440 -8638.7878 -8638.7878 0.0000004463 0.0000141273 0.0000000026 24060.39
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450 -8638.7878 -8638.7878 0.0000003931 0.0000112759 0.0000000030 24060.39
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460 -8638.7878 -8638.7878 0.0000162179 0.0000322336 0.0000000027 24060.39
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470 -8638.7878 -8638.7878 0.0000084605 0.0000166384 0.0000000000 24060.39
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480 -8638.7878 -8638.7878 0.0000009836 0.0000040497 0.0000000000 24060.39
|
||||
490 -8638.7878 -8638.7878 0.0000001096 0.0000035184 0.0000000000 24060.39
|
||||
500 -8638.7878 -8638.7878 0.0000001228 0.0000034837 0.0000000000 24060.39
|
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510 -8638.7878 -8638.7878 0.0000001057 0.0000033955 0.0000000000 24060.39
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520 -8638.7878 -8638.7878 0.0000000980 0.0000031508 0.0000000000 24060.39
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530 -8638.7878 -8638.7878 0.0000000743 0.0000023950 0.0000000001 24060.39
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540 -8638.7878 -8638.7878 0.0000001824 0.0000011703 0.0000000000 24060.39
|
||||
550 -8638.7878 -8638.7878 0.0000001347 0.0000010127 0.0000000000 24060.39
|
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560 -8638.7878 -8638.7878 0.0000000260 0.0000008355 0.0000000000 24060.39
|
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570 -8638.7878 -8638.7878 0.0000000276 0.0000005700 0.0000000000 24060.39
|
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580 -8638.7878 -8638.7878 0.0000019673 0.0000025344 0.0000000000 24060.39
|
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590 -8638.7878 -8638.7878 0.0000000738 0.0000001971 0.0000000000 24060.39
|
||||
600 -8638.7878 -8638.7878 0.0000000438 0.0000001704 0.0000000000 24060.39
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610 -8638.7878 -8638.7878 0.0000000147 0.0000001517 0.0000000000 24060.39
|
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620 -8638.7878 -8638.7878 0.0000000049 0.0000001266 0.0000000000 24060.39
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630 -8638.7878 -8638.7878 0.0000000299 0.0000000728 0.0000000000 24060.39
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640 -8638.7878 -8638.7878 0.0000000601 0.0000000936 0.0000000000 24060.39
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||||
650 -8638.7878 -8638.7878 0.0000000276 0.0000000542 0.0000000000 24060.39
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660 -8638.7878 -8638.7878 0.0000000053 0.0000000389 0.0000000000 24060.39
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670 -8638.7878 -8638.7878 0.0000000022 0.0000000381 0.0000000000 24060.39
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||||
680 -8638.7878 -8638.7878 0.0000000014 0.0000000372 0.0000000000 24060.39
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690 -8638.7878 -8638.7878 0.0000000010 0.0000000350 0.0000000000 24060.39
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700 -8638.7878 -8638.7878 0.0000000009 0.0000000286 0.0000000000 24060.39
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710 -8638.7878 -8638.7878 0.0000001052 0.0000001375 0.0000000000 24060.39
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715 -8638.7878 -8638.7878 0.0000000016 0.0000000097 0.0000000000 24060.39
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Loop time of 49.3625 on 1 procs for 715 steps with 2010 atoms
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99.8% CPU use with 1 MPI tasks x 1 OpenMP threads
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Minimization stats:
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Stopping criterion = force tolerance
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Energy initial, next-to-last, final =
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-8539.41337824707 -8638.78776794075 -8638.78776794073
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Force two-norm initial, final = 149.22189 9.6882329e-09
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Force max component initial, final = 33.381261 1.5956604e-09
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Final line search alpha, max atom move = 0 0
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Iterations, force evaluations = 715 715
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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 | 49.292 | 49.292 | 49.292 | 0.0 | 99.86
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Neigh | 0 | 0 | 0 | 0.0 | 0.00
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Comm | 0.018004 | 0.018004 | 0.018004 | 0.0 | 0.04
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Output | 0.0029564 | 0.0029564 | 0.0029564 | 0.0 | 0.01
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Modify | 0 | 0 | 0 | 0.0 | 0.00
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Other | | 0.04925 | | | 0.10
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Nlocal: 2010 ave 2010 max 2010 min
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Histogram: 1 0 0 0 0 0 0 0 0 0
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Nghost: 4128 ave 4128 max 4128 min
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Histogram: 1 0 0 0 0 0 0 0 0 0
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Neighs: 113165 ave 113165 max 113165 min
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Histogram: 1 0 0 0 0 0 0 0 0 0
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FullNghs: 226330 ave 226330 max 226330 min
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Histogram: 1 0 0 0 0 0 0 0 0 0
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Total # of neighbors = 226330
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Ave neighs/atom = 112.60199
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Neighbor list builds = 0
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Dangerous builds = 0
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Total wall time: 0:00:49
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@ -0,0 +1,164 @@
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LAMMPS (22 Dec 2022)
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OMP_NUM_THREADS environment is not set. Defaulting to 1 thread. (src/comm.cpp:98)
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using 1 OpenMP thread(s) per MPI task
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units metal
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atom_style atomic
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boundary p p p
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read_data data.fe
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Reading data file ...
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orthogonal box = (0 0 0) to (28.544 28.544 28.544)
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1 by 2 by 2 MPI processor grid
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reading atoms ...
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2010 atoms
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reading velocities ...
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2010 velocities
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read_data CPU = 0.007 seconds
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|
||||
pair_style meam
|
||||
pair_coeff * * FeTiClibrary.meam Fe Ti C FeTiC.meam C Fe
|
||||
|
||||
thermo 10
|
||||
|
||||
thermo_style custom step pe etotal fmax fnorm temp press
|
||||
thermo_modify format 4*6 %14.10f
|
||||
|
||||
#dump equilibration all custom 1 dump.equilibration id type xu yu zu #v_Adam_m
|
||||
|
||||
min_style fire
|
||||
min_modify abcfire yes
|
||||
minimize 0 1e-8 2000 2000
|
||||
Neighbor list info ...
|
||||
update: every = 1 steps, delay = 0 steps, check = yes
|
||||
max neighbors/atom: 2000, page size: 100000
|
||||
master list distance cutoff = 6.8
|
||||
ghost atom cutoff = 6.8
|
||||
binsize = 3.4, bins = 9 9 9
|
||||
2 neighbor lists, perpetual/occasional/extra = 2 0 0
|
||||
(1) pair meam, perpetual
|
||||
attributes: full, newton on
|
||||
pair build: full/bin/atomonly
|
||||
stencil: full/bin/3d
|
||||
bin: standard
|
||||
(2) pair meam, perpetual, half/full from (1)
|
||||
attributes: half, newton on
|
||||
pair build: halffull/newton
|
||||
stencil: none
|
||||
bin: none
|
||||
Parameters for fire:
|
||||
dmax delaystep dtgrow dtshrink alpha0 alphashrink tmax tmin integrator halfstepback abcfire
|
||||
0.1 20 1.1 0.5 0.25 0.99 10 0.02 eulerimplicit yes yes
|
||||
Per MPI rank memory allocation (min/avg/max) = 9.829 | 9.833 | 9.842 Mbytes
|
||||
Step PotEng TotEng Fmax Fnorm Temp Press
|
||||
0 -8539.4134 -8539.4134 33.3812609852 149.2218938260 0.0000000000 42466.191
|
||||
10 -8635.2561 -8621.874 0.9035374930 8.2841652563 51.5321376919 24701.182
|
||||
20 -8638.1322 -8637.9357 0.2179866784 2.4553386624 0.7567028383 24392.093
|
||||
30 -8638.5411 -8633.5915 0.0704221916 0.9114623898 19.0603547295 24324.082
|
||||
40 -8638.7307 -8635.0354 0.0171101148 0.2845462418 14.2299231191 24249.07
|
||||
50 -8638.7764 -8638.7764 0.0232158424 0.1195248412 0.0000062096 24065.961
|
||||
60 -8638.7772 -8638.7578 0.0054237107 0.0968719805 0.0746392559 24063.887
|
||||
70 -8638.7786 -8638.753 0.0043159214 0.0867099619 0.0987414646 24064.322
|
||||
80 -8638.7809 -8638.7532 0.0029784363 0.0718894582 0.1066340300 24064.12
|
||||
90 -8638.7852 -8638.7546 0.0018278251 0.0423997876 0.1177458780 24063.572
|
||||
100 -8638.787 -8638.787 0.0313352366 0.0592265786 0.0000033266 24061.369
|
||||
110 -8638.787 -8638.7867 0.0055507072 0.0251576061 0.0012867761 24061.365
|
||||
120 -8638.7871 -8638.7858 0.0008575018 0.0226351789 0.0046770192 24061.379
|
||||
130 -8638.7871 -8638.7858 0.0014000595 0.0217216709 0.0049964508 24061.335
|
||||
140 -8638.7872 -8638.7858 0.0006775017 0.0193034293 0.0054090574 24061.226
|
||||
150 -8638.7875 -8638.7859 0.0004585222 0.0130851805 0.0063013510 24060.956
|
||||
160 -8638.7877 -8638.7877 0.0010772011 0.0058996438 0.0001742557 24060.59
|
||||
170 -8638.7877 -8638.7877 0.0016576920 0.0061269582 0.0001709578 24060.586
|
||||
180 -8638.7877 -8638.7877 0.0018537651 0.0062372856 0.0000309151 24060.583
|
||||
190 -8638.7877 -8638.7877 0.0004272120 0.0054160960 0.0000834607 24060.582
|
||||
200 -8638.7877 -8638.7877 0.0001840014 0.0052931259 0.0000900680 24060.579
|
||||
210 -8638.7877 -8638.7877 0.0001760180 0.0050705626 0.0001003210 24060.572
|
||||
220 -8638.7877 -8638.7877 0.0001537542 0.0044462229 0.0001267583 24060.552
|
||||
230 -8638.7878 -8638.7877 0.0000859055 0.0025350010 0.0001886971 24060.486
|
||||
240 -8638.7878 -8638.7878 0.0007620364 0.0019253589 0.0000000012 24060.446
|
||||
250 -8638.7878 -8638.7878 0.0000947804 0.0014613046 0.0000174347 24060.444
|
||||
260 -8638.7878 -8638.7878 0.0000795833 0.0013709864 0.0000226726 24060.441
|
||||
270 -8638.7878 -8638.7878 0.0000405720 0.0012093173 0.0000247925 24060.435
|
||||
280 -8638.7878 -8638.7878 0.0000257889 0.0007705466 0.0000286960 24060.418
|
||||
290 -8638.7878 -8638.7878 0.0022597496 0.0044779276 0.0000093289 24060.402
|
||||
300 -8638.7878 -8638.7878 0.0001024146 0.0003913964 0.0000019137 24060.402
|
||||
310 -8638.7878 -8638.7878 0.0000242009 0.0003432070 0.0000000383 24060.402
|
||||
320 -8638.7878 -8638.7878 0.0000111806 0.0003388136 0.0000000650 24060.402
|
||||
330 -8638.7878 -8638.7878 0.0000110924 0.0003360323 0.0000000743 24060.402
|
||||
340 -8638.7878 -8638.7878 0.0000108390 0.0003283691 0.0000000966 24060.402
|
||||
350 -8638.7878 -8638.7878 0.0000100246 0.0003039216 0.0000001652 24060.401
|
||||
360 -8638.7878 -8638.7878 0.0000069676 0.0002119841 0.0000003818 24060.398
|
||||
370 -8638.7878 -8638.7878 0.0000091366 0.0001096385 0.0000000024 24060.394
|
||||
380 -8638.7878 -8638.7878 0.0000092893 0.0000997325 0.0000001125 24060.393
|
||||
390 -8638.7878 -8638.7878 0.0000026972 0.0000829828 0.0000001453 24060.393
|
||||
400 -8638.7878 -8638.7878 0.0000074514 0.0000493254 0.0000001670 24060.392
|
||||
410 -8638.7878 -8638.7878 0.0000203634 0.0000306333 0.0000000098 24060.39
|
||||
420 -8638.7878 -8638.7878 0.0000115677 0.0000220538 0.0000000019 24060.39
|
||||
430 -8638.7878 -8638.7878 0.0000008102 0.0000152335 0.0000000025 24060.39
|
||||
440 -8638.7878 -8638.7878 0.0000004463 0.0000141273 0.0000000026 24060.39
|
||||
450 -8638.7878 -8638.7878 0.0000003931 0.0000112759 0.0000000030 24060.39
|
||||
460 -8638.7878 -8638.7878 0.0000162182 0.0000322336 0.0000000027 24060.39
|
||||
470 -8638.7878 -8638.7878 0.0000084606 0.0000166385 0.0000000000 24060.39
|
||||
480 -8638.7878 -8638.7878 0.0000009836 0.0000040497 0.0000000000 24060.39
|
||||
490 -8638.7878 -8638.7878 0.0000001096 0.0000035184 0.0000000000 24060.39
|
||||
500 -8638.7878 -8638.7878 0.0000001228 0.0000034837 0.0000000000 24060.39
|
||||
510 -8638.7878 -8638.7878 0.0000001057 0.0000033955 0.0000000000 24060.39
|
||||
520 -8638.7878 -8638.7878 0.0000000980 0.0000031508 0.0000000000 24060.39
|
||||
530 -8638.7878 -8638.7878 0.0000000743 0.0000023950 0.0000000001 24060.39
|
||||
540 -8638.7878 -8638.7878 0.0000001824 0.0000011703 0.0000000000 24060.39
|
||||
550 -8638.7878 -8638.7878 0.0000001347 0.0000010127 0.0000000000 24060.39
|
||||
560 -8638.7878 -8638.7878 0.0000000260 0.0000008355 0.0000000000 24060.39
|
||||
570 -8638.7878 -8638.7878 0.0000000276 0.0000005700 0.0000000000 24060.39
|
||||
580 -8638.7878 -8638.7878 0.0000019673 0.0000025344 0.0000000000 24060.39
|
||||
590 -8638.7878 -8638.7878 0.0000000738 0.0000001971 0.0000000000 24060.39
|
||||
600 -8638.7878 -8638.7878 0.0000000438 0.0000001704 0.0000000000 24060.39
|
||||
610 -8638.7878 -8638.7878 0.0000000147 0.0000001517 0.0000000000 24060.39
|
||||
620 -8638.7878 -8638.7878 0.0000000049 0.0000001266 0.0000000000 24060.39
|
||||
630 -8638.7878 -8638.7878 0.0000000299 0.0000000728 0.0000000000 24060.39
|
||||
640 -8638.7878 -8638.7878 0.0000000601 0.0000000936 0.0000000000 24060.39
|
||||
650 -8638.7878 -8638.7878 0.0000000276 0.0000000543 0.0000000000 24060.39
|
||||
660 -8638.7878 -8638.7878 0.0000000053 0.0000000389 0.0000000000 24060.39
|
||||
670 -8638.7878 -8638.7878 0.0000000022 0.0000000381 0.0000000000 24060.39
|
||||
680 -8638.7878 -8638.7878 0.0000000014 0.0000000372 0.0000000000 24060.39
|
||||
690 -8638.7878 -8638.7878 0.0000000010 0.0000000350 0.0000000000 24060.39
|
||||
700 -8638.7878 -8638.7878 0.0000000009 0.0000000286 0.0000000000 24060.39
|
||||
710 -8638.7878 -8638.7878 0.0000001052 0.0000001378 0.0000000000 24060.39
|
||||
715 -8638.7878 -8638.7878 0.0000000016 0.0000000097 0.0000000000 24060.39
|
||||
Loop time of 13.2993 on 4 procs for 715 steps with 2010 atoms
|
||||
|
||||
99.7% CPU use with 4 MPI tasks x 1 OpenMP threads
|
||||
|
||||
Minimization stats:
|
||||
Stopping criterion = force tolerance
|
||||
Energy initial, next-to-last, final =
|
||||
-8539.41337824882 -8638.78776794069 -8638.7877679407
|
||||
Force two-norm initial, final = 149.22189 9.6849015e-09
|
||||
Force max component initial, final = 33.381261 1.5851453e-09
|
||||
Final line search alpha, max atom move = 0 0
|
||||
Iterations, force evaluations = 715 715
|
||||
|
||||
MPI task timing breakdown:
|
||||
Section | min time | avg time | max time |%varavg| %total
|
||||
---------------------------------------------------------------
|
||||
Pair | 13.102 | 13.147 | 13.225 | 1.3 | 98.86
|
||||
Neigh | 0 | 0 | 0 | 0.0 | 0.00
|
||||
Comm | 0.048818 | 0.12607 | 0.17203 | 13.2 | 0.95
|
||||
Output | 0.0019991 | 0.0021369 | 0.0025467 | 0.5 | 0.02
|
||||
Modify | 0 | 0 | 0 | 0.0 | 0.00
|
||||
Other | | 0.0236 | | | 0.18
|
||||
|
||||
Nlocal: 502.5 ave 506 max 501 min
|
||||
Histogram: 2 0 1 0 0 0 0 0 0 1
|
||||
Nghost: 2140.5 ave 2142 max 2138 min
|
||||
Histogram: 1 0 0 0 0 0 0 2 0 1
|
||||
Neighs: 28291.2 ave 28634 max 28130 min
|
||||
Histogram: 2 0 1 0 0 0 0 0 0 1
|
||||
FullNghs: 56582.5 ave 57272 max 56234 min
|
||||
Histogram: 2 0 1 0 0 0 0 0 0 1
|
||||
|
||||
Total # of neighbors = 226330
|
||||
Ave neighs/atom = 112.60199
|
||||
Neighbor list builds = 0
|
||||
Dangerous builds = 0
|
||||
|
||||
Total wall time: 0:00:13
|
||||
|
|
@ -0,0 +1,188 @@
|
|||
LAMMPS (22 Dec 2022)
|
||||
OMP_NUM_THREADS environment is not set. Defaulting to 1 thread. (src/comm.cpp:98)
|
||||
using 1 OpenMP thread(s) per MPI task
|
||||
|
||||
units metal
|
||||
atom_style atomic
|
||||
boundary p p p
|
||||
|
||||
read_data data.fe
|
||||
Reading data file ...
|
||||
orthogonal box = (0 0 0) to (28.544 28.544 28.544)
|
||||
1 by 1 by 1 MPI processor grid
|
||||
reading atoms ...
|
||||
2010 atoms
|
||||
reading velocities ...
|
||||
2010 velocities
|
||||
read_data CPU = 0.008 seconds
|
||||
|
||||
pair_style meam
|
||||
pair_coeff * * FeTiClibrary.meam Fe Ti C FeTiC.meam C Fe
|
||||
|
||||
thermo 10
|
||||
|
||||
thermo_style custom step pe etotal fmax fnorm temp press
|
||||
thermo_modify format 4*6 %14.10f
|
||||
|
||||
#dump equilibration all custom 1 dump.equilibration id type xu yu zu #v_Adam_m
|
||||
|
||||
min_style fire
|
||||
minimize 0 1e-8 2000 2000
|
||||
Neighbor list info ...
|
||||
update: every = 1 steps, delay = 0 steps, check = yes
|
||||
max neighbors/atom: 2000, page size: 100000
|
||||
master list distance cutoff = 6.8
|
||||
ghost atom cutoff = 6.8
|
||||
binsize = 3.4, bins = 9 9 9
|
||||
2 neighbor lists, perpetual/occasional/extra = 2 0 0
|
||||
(1) pair meam, perpetual
|
||||
attributes: full, newton on
|
||||
pair build: full/bin/atomonly
|
||||
stencil: full/bin/3d
|
||||
bin: standard
|
||||
(2) pair meam, perpetual, half/full from (1)
|
||||
attributes: half, newton on
|
||||
pair build: halffull/newton
|
||||
stencil: none
|
||||
bin: none
|
||||
Parameters for fire:
|
||||
dmax delaystep dtgrow dtshrink alpha0 alphashrink tmax tmin integrator halfstepback abcfire
|
||||
0.1 20 1.1 0.5 0.25 0.99 10 0.02 eulerimplicit yes no
|
||||
Per MPI rank memory allocation (min/avg/max) = 13.27 | 13.27 | 13.27 Mbytes
|
||||
Step PotEng TotEng Fmax Fnorm Temp Press
|
||||
0 -8539.4134 -8539.4134 33.3812609852 149.2218938260 0.0000000000 42466.191
|
||||
10 -8620.4188 -8561.2881 8.7382189895 39.4289227713 227.7028096591 31245.842
|
||||
20 -8637.3058 -8611.0805 0.7027399836 5.0712657863 100.9892872429 25202.715
|
||||
30 -8638.5165 -8635.874 0.3094254276 1.7040057516 10.1754959665 24080.467
|
||||
40 -8638.7427 -8638.5392 0.0890706180 0.5572689004 0.7835708954 24100.748
|
||||
50 -8638.7659 -8638.7619 0.0159599352 0.2120652264 0.0154352372 24069.592
|
||||
60 -8638.7745 -8638.7656 0.0055805129 0.1093712230 0.0342244570 24065.745
|
||||
70 -8638.7827 -8638.7687 0.0030177878 0.0608444174 0.0535987591 24064.023
|
||||
80 -8638.7854 -8638.7854 0.0133124350 0.0520775184 0.0000023757 24062.203
|
||||
90 -8638.7854 -8638.7854 0.0024041647 0.0414667362 0.0001379013 24062.178
|
||||
100 -8638.7855 -8638.7854 0.0015720081 0.0405193198 0.0003414973 24062.128
|
||||
110 -8638.7857 -8638.7854 0.0014582503 0.0385615718 0.0009091205 24062.03
|
||||
120 -8638.7865 -8638.7856 0.0010692751 0.0300335877 0.0033297604 24061.625
|
||||
130 -8638.7872 -8638.7872 0.0012042254 0.0198180280 0.0000839361 24061.119
|
||||
140 -8638.7872 -8638.7872 0.0006807783 0.0194633254 0.0000241496 24061.115
|
||||
150 -8638.7872 -8638.7872 0.0006707020 0.0191491051 0.0000676704 24061.106
|
||||
160 -8638.7873 -8638.7872 0.0006471253 0.0184800327 0.0001689602 24061.083
|
||||
170 -8638.7874 -8638.7873 0.0005401322 0.0154330632 0.0006051648 24060.975
|
||||
180 -8638.7877 -8638.7876 0.0222503960 0.0419732193 0.0000864255 24060.676
|
||||
190 -8638.7877 -8638.7877 0.0002671860 0.0076779892 0.0000010637 24060.676
|
||||
200 -8638.7877 -8638.7877 0.0002645788 0.0076001326 0.0000055394 24060.673
|
||||
210 -8638.7877 -8638.7877 0.0002585995 0.0074296740 0.0000158210 24060.667
|
||||
220 -8638.7877 -8638.7877 0.0002305586 0.0066366674 0.0000625409 24060.637
|
||||
230 -8638.7877 -8638.7877 0.0191152696 0.0318194001 0.0001633281 24060.515
|
||||
240 -8638.7878 -8638.7878 0.0010683168 0.0037842930 0.0000002819 24060.51
|
||||
250 -8638.7878 -8638.7878 0.0002863860 0.0032582040 0.0000015736 24060.509
|
||||
260 -8638.7878 -8638.7878 0.0001086886 0.0031669815 0.0000034162 24060.506
|
||||
270 -8638.7878 -8638.7878 0.0001002125 0.0029212065 0.0000096700 24060.497
|
||||
280 -8638.7878 -8638.7878 0.0016933152 0.0031280416 0.0000328005 24060.455
|
||||
290 -8638.7878 -8638.7878 0.0004172974 0.0017452435 0.0000005901 24060.449
|
||||
300 -8638.7878 -8638.7878 0.0000516088 0.0015168494 0.0000016177 24060.445
|
||||
310 -8638.7878 -8638.7878 0.0000458735 0.0013510065 0.0000035690 24060.439
|
||||
320 -8638.7878 -8638.7878 0.0000529426 0.0008482378 0.0000003085 24060.421
|
||||
330 -8638.7878 -8638.7878 0.0001793711 0.0008608557 0.0000002160 24060.42
|
||||
340 -8638.7878 -8638.7878 0.0000552824 0.0007689773 0.0000004978 24060.418
|
||||
350 -8638.7878 -8638.7878 0.0000220045 0.0006541813 0.0000011366 24060.414
|
||||
360 -8638.7878 -8638.7878 0.0005034381 0.0008435399 0.0000000072 24060.405
|
||||
370 -8638.7878 -8638.7878 0.0001050744 0.0004368008 0.0000000659 24060.405
|
||||
380 -8638.7878 -8638.7878 0.0000127939 0.0003822331 0.0000001503 24060.404
|
||||
390 -8638.7878 -8638.7878 0.0000102870 0.0003085895 0.0000003626 24060.401
|
||||
400 -8638.7878 -8638.7878 0.0000153795 0.0002173162 0.0000000084 24060.398
|
||||
410 -8638.7878 -8638.7878 0.0000166762 0.0002065760 0.0000000209 24060.397
|
||||
420 -8638.7878 -8638.7878 0.0000098838 0.0001903394 0.0000000449 24060.397
|
||||
430 -8638.7878 -8638.7878 0.0000154646 0.0001417776 0.0000001142 24060.395
|
||||
440 -8638.7878 -8638.7878 0.0000734302 0.0001584259 0.0000000025 24060.394
|
||||
450 -8638.7878 -8638.7878 0.0000149189 0.0001059754 0.0000000064 24060.394
|
||||
460 -8638.7878 -8638.7878 0.0000051011 0.0000940137 0.0000000137 24060.393
|
||||
470 -8638.7878 -8638.7878 0.0000800679 0.0001369245 0.0000000346 24060.392
|
||||
480 -8638.7878 -8638.7878 0.0000174300 0.0000603252 0.0000000007 24060.392
|
||||
490 -8638.7878 -8638.7878 0.0000016853 0.0000516242 0.0000000019 24060.392
|
||||
500 -8638.7878 -8638.7878 0.0000019163 0.0000458853 0.0000000042 24060.392
|
||||
510 -8638.7878 -8638.7878 0.0000026929 0.0000287951 0.0000000004 24060.391
|
||||
520 -8638.7878 -8638.7878 0.0000072250 0.0000294234 0.0000000003 24060.391
|
||||
530 -8638.7878 -8638.7878 0.0000025585 0.0000260184 0.0000000006 24060.391
|
||||
540 -8638.7878 -8638.7878 0.0000009444 0.0000221035 0.0000000013 24060.391
|
||||
550 -8638.7878 -8638.7878 0.0000172399 0.0000293221 0.0000000000 24060.39
|
||||
560 -8638.7878 -8638.7878 0.0000033822 0.0000148369 0.0000000001 24060.39
|
||||
570 -8638.7878 -8638.7878 0.0000004145 0.0000128892 0.0000000002 24060.39
|
||||
580 -8638.7878 -8638.7878 0.0000003636 0.0000104065 0.0000000004 24060.39
|
||||
590 -8638.7878 -8638.7878 0.0000006949 0.0000073604 0.0000000000 24060.39
|
||||
600 -8638.7878 -8638.7878 0.0000004550 0.0000069858 0.0000000000 24060.39
|
||||
610 -8638.7878 -8638.7878 0.0000002705 0.0000064271 0.0000000001 24060.39
|
||||
620 -8638.7878 -8638.7878 0.0000004274 0.0000047909 0.0000000001 24060.39
|
||||
630 -8638.7878 -8638.7878 0.0000025336 0.0000053210 0.0000000000 24060.39
|
||||
640 -8638.7878 -8638.7878 0.0000005773 0.0000035713 0.0000000000 24060.39
|
||||
650 -8638.7878 -8638.7878 0.0000001315 0.0000031757 0.0000000000 24060.39
|
||||
660 -8638.7878 -8638.7878 0.0000027388 0.0000046149 0.0000000000 24060.39
|
||||
670 -8638.7878 -8638.7878 0.0000005476 0.0000020449 0.0000000000 24060.39
|
||||
680 -8638.7878 -8638.7878 0.0000000684 0.0000017461 0.0000000000 24060.39
|
||||
690 -8638.7878 -8638.7878 0.0000000556 0.0000015531 0.0000000000 24060.39
|
||||
700 -8638.7878 -8638.7878 0.0000000665 0.0000009720 0.0000000000 24060.39
|
||||
710 -8638.7878 -8638.7878 0.0000002222 0.0000009975 0.0000000000 24060.39
|
||||
720 -8638.7878 -8638.7878 0.0000000667 0.0000008816 0.0000000000 24060.39
|
||||
730 -8638.7878 -8638.7878 0.0000000271 0.0000007491 0.0000000000 24060.39
|
||||
740 -8638.7878 -8638.7878 0.0000005899 0.0000009891 0.0000000000 24060.39
|
||||
750 -8638.7878 -8638.7878 0.0000001226 0.0000005016 0.0000000000 24060.39
|
||||
760 -8638.7878 -8638.7878 0.0000000138 0.0000004377 0.0000000000 24060.39
|
||||
770 -8638.7878 -8638.7878 0.0000000112 0.0000003534 0.0000000000 24060.39
|
||||
780 -8638.7878 -8638.7878 0.0000000180 0.0000002492 0.0000000000 24060.39
|
||||
790 -8638.7878 -8638.7878 0.0000000194 0.0000002369 0.0000000000 24060.39
|
||||
800 -8638.7878 -8638.7878 0.0000000115 0.0000002183 0.0000000000 24060.39
|
||||
810 -8638.7878 -8638.7878 0.0000000178 0.0000001628 0.0000000000 24060.39
|
||||
820 -8638.7878 -8638.7878 0.0000000834 0.0000001823 0.0000000000 24060.39
|
||||
830 -8638.7878 -8638.7878 0.0000000169 0.0000001219 0.0000000000 24060.39
|
||||
840 -8638.7878 -8638.7878 0.0000000059 0.0000001082 0.0000000000 24060.39
|
||||
850 -8638.7878 -8638.7878 0.0000000905 0.0000001571 0.0000000000 24060.39
|
||||
860 -8638.7878 -8638.7878 0.0000000198 0.0000000695 0.0000000000 24060.39
|
||||
870 -8638.7878 -8638.7878 0.0000000019 0.0000000596 0.0000000000 24060.39
|
||||
880 -8638.7878 -8638.7878 0.0000000022 0.0000000530 0.0000000000 24060.39
|
||||
890 -8638.7878 -8638.7878 0.0000000031 0.0000000333 0.0000000000 24060.39
|
||||
900 -8638.7878 -8638.7878 0.0000000082 0.0000000340 0.0000000000 24060.39
|
||||
910 -8638.7878 -8638.7878 0.0000000029 0.0000000301 0.0000000000 24060.39
|
||||
920 -8638.7878 -8638.7878 0.0000000011 0.0000000256 0.0000000000 24060.39
|
||||
930 -8638.7878 -8638.7878 0.0000000196 0.0000000339 0.0000000000 24060.39
|
||||
940 -8638.7878 -8638.7878 0.0000000038 0.0000000172 0.0000000000 24060.39
|
||||
950 -8638.7878 -8638.7878 0.0000000005 0.0000000150 0.0000000000 24060.39
|
||||
960 -8638.7878 -8638.7878 0.0000000004 0.0000000121 0.0000000000 24060.39
|
||||
966 -8638.7878 -8638.7878 0.0000000008 0.0000000087 0.0000000000 24060.39
|
||||
Loop time of 71.0648 on 1 procs for 966 steps with 2010 atoms
|
||||
|
||||
99.8% CPU use with 1 MPI tasks x 1 OpenMP threads
|
||||
|
||||
Minimization stats:
|
||||
Stopping criterion = force tolerance
|
||||
Energy initial, next-to-last, final =
|
||||
-8539.41337824707 -8638.78776794072 -8638.78776794073
|
||||
Force two-norm initial, final = 149.22189 8.6700128e-09
|
||||
Force max component initial, final = 33.381261 8.070854e-10
|
||||
Final line search alpha, max atom move = 0 0
|
||||
Iterations, force evaluations = 966 1017
|
||||
|
||||
MPI task timing breakdown:
|
||||
Section | min time | avg time | max time |%varavg| %total
|
||||
---------------------------------------------------------------
|
||||
Pair | 70.96 | 70.96 | 70.96 | 0.0 | 99.85
|
||||
Neigh | 0 | 0 | 0 | 0.0 | 0.00
|
||||
Comm | 0.025842 | 0.025842 | 0.025842 | 0.0 | 0.04
|
||||
Output | 0.0038696 | 0.0038696 | 0.0038696 | 0.0 | 0.01
|
||||
Modify | 0 | 0 | 0 | 0.0 | 0.00
|
||||
Other | | 0.07529 | | | 0.11
|
||||
|
||||
Nlocal: 2010 ave 2010 max 2010 min
|
||||
Histogram: 1 0 0 0 0 0 0 0 0 0
|
||||
Nghost: 4128 ave 4128 max 4128 min
|
||||
Histogram: 1 0 0 0 0 0 0 0 0 0
|
||||
Neighs: 113165 ave 113165 max 113165 min
|
||||
Histogram: 1 0 0 0 0 0 0 0 0 0
|
||||
FullNghs: 226330 ave 226330 max 226330 min
|
||||
Histogram: 1 0 0 0 0 0 0 0 0 0
|
||||
|
||||
Total # of neighbors = 226330
|
||||
Ave neighs/atom = 112.60199
|
||||
Neighbor list builds = 0
|
||||
Dangerous builds = 0
|
||||
|
||||
Total wall time: 0:01:11
|
||||
|
|
@ -0,0 +1,188 @@
|
|||
LAMMPS (22 Dec 2022)
|
||||
OMP_NUM_THREADS environment is not set. Defaulting to 1 thread. (src/comm.cpp:98)
|
||||
using 1 OpenMP thread(s) per MPI task
|
||||
|
||||
units metal
|
||||
atom_style atomic
|
||||
boundary p p p
|
||||
|
||||
read_data data.fe
|
||||
Reading data file ...
|
||||
orthogonal box = (0 0 0) to (28.544 28.544 28.544)
|
||||
1 by 2 by 2 MPI processor grid
|
||||
reading atoms ...
|
||||
2010 atoms
|
||||
reading velocities ...
|
||||
2010 velocities
|
||||
read_data CPU = 0.008 seconds
|
||||
|
||||
pair_style meam
|
||||
pair_coeff * * FeTiClibrary.meam Fe Ti C FeTiC.meam C Fe
|
||||
|
||||
thermo 10
|
||||
|
||||
thermo_style custom step pe etotal fmax fnorm temp press
|
||||
thermo_modify format 4*6 %14.10f
|
||||
|
||||
#dump equilibration all custom 1 dump.equilibration id type xu yu zu #v_Adam_m
|
||||
|
||||
min_style fire
|
||||
minimize 0 1e-8 2000 2000
|
||||
Neighbor list info ...
|
||||
update: every = 1 steps, delay = 0 steps, check = yes
|
||||
max neighbors/atom: 2000, page size: 100000
|
||||
master list distance cutoff = 6.8
|
||||
ghost atom cutoff = 6.8
|
||||
binsize = 3.4, bins = 9 9 9
|
||||
2 neighbor lists, perpetual/occasional/extra = 2 0 0
|
||||
(1) pair meam, perpetual
|
||||
attributes: full, newton on
|
||||
pair build: full/bin/atomonly
|
||||
stencil: full/bin/3d
|
||||
bin: standard
|
||||
(2) pair meam, perpetual, half/full from (1)
|
||||
attributes: half, newton on
|
||||
pair build: halffull/newton
|
||||
stencil: none
|
||||
bin: none
|
||||
Parameters for fire:
|
||||
dmax delaystep dtgrow dtshrink alpha0 alphashrink tmax tmin integrator halfstepback abcfire
|
||||
0.1 20 1.1 0.5 0.25 0.99 10 0.02 eulerimplicit yes no
|
||||
Per MPI rank memory allocation (min/avg/max) = 9.829 | 9.833 | 9.842 Mbytes
|
||||
Step PotEng TotEng Fmax Fnorm Temp Press
|
||||
0 -8539.4134 -8539.4134 33.3812609852 149.2218938260 0.0000000000 42466.191
|
||||
10 -8620.4188 -8561.2881 8.7382189895 39.4289227713 227.7028096591 31245.842
|
||||
20 -8637.3058 -8611.0805 0.7027399836 5.0712657863 100.9892872429 25202.715
|
||||
30 -8638.5165 -8635.874 0.3094254276 1.7040057516 10.1754959665 24080.467
|
||||
40 -8638.7427 -8638.5392 0.0890706180 0.5572689004 0.7835708954 24100.748
|
||||
50 -8638.7659 -8638.7619 0.0159599352 0.2120652264 0.0154352372 24069.592
|
||||
60 -8638.7745 -8638.7656 0.0055805129 0.1093712230 0.0342244570 24065.745
|
||||
70 -8638.7827 -8638.7687 0.0030177878 0.0608444174 0.0535987591 24064.023
|
||||
80 -8638.7854 -8638.7854 0.0133124350 0.0520775184 0.0000023757 24062.203
|
||||
90 -8638.7854 -8638.7854 0.0024041647 0.0414667362 0.0001379013 24062.178
|
||||
100 -8638.7855 -8638.7854 0.0015720081 0.0405193198 0.0003414973 24062.128
|
||||
110 -8638.7857 -8638.7854 0.0014582503 0.0385615718 0.0009091205 24062.03
|
||||
120 -8638.7865 -8638.7856 0.0010692751 0.0300335877 0.0033297604 24061.625
|
||||
130 -8638.7872 -8638.7872 0.0012042254 0.0198180280 0.0000839361 24061.119
|
||||
140 -8638.7872 -8638.7872 0.0006807783 0.0194633254 0.0000241496 24061.115
|
||||
150 -8638.7872 -8638.7872 0.0006707020 0.0191491051 0.0000676704 24061.106
|
||||
160 -8638.7873 -8638.7872 0.0006471253 0.0184800327 0.0001689602 24061.083
|
||||
170 -8638.7874 -8638.7873 0.0005401322 0.0154330632 0.0006051648 24060.975
|
||||
180 -8638.7877 -8638.7876 0.0222503967 0.0419732193 0.0000864255 24060.676
|
||||
190 -8638.7877 -8638.7877 0.0002671860 0.0076779892 0.0000010637 24060.676
|
||||
200 -8638.7877 -8638.7877 0.0002645788 0.0076001326 0.0000055394 24060.673
|
||||
210 -8638.7877 -8638.7877 0.0002585995 0.0074296740 0.0000158210 24060.667
|
||||
220 -8638.7877 -8638.7877 0.0002305586 0.0066366674 0.0000625409 24060.637
|
||||
230 -8638.7877 -8638.7877 0.0191152701 0.0318194000 0.0001633281 24060.515
|
||||
240 -8638.7878 -8638.7878 0.0010683169 0.0037842930 0.0000002819 24060.51
|
||||
250 -8638.7878 -8638.7878 0.0002863860 0.0032582040 0.0000015736 24060.509
|
||||
260 -8638.7878 -8638.7878 0.0001086886 0.0031669815 0.0000034162 24060.506
|
||||
270 -8638.7878 -8638.7878 0.0001002125 0.0029212065 0.0000096700 24060.497
|
||||
280 -8638.7878 -8638.7878 0.0016933152 0.0031280416 0.0000328005 24060.455
|
||||
290 -8638.7878 -8638.7878 0.0004172974 0.0017452435 0.0000005901 24060.449
|
||||
300 -8638.7878 -8638.7878 0.0000516088 0.0015168494 0.0000016177 24060.445
|
||||
310 -8638.7878 -8638.7878 0.0000458735 0.0013510065 0.0000035690 24060.439
|
||||
320 -8638.7878 -8638.7878 0.0000529426 0.0008482378 0.0000003085 24060.421
|
||||
330 -8638.7878 -8638.7878 0.0001793711 0.0008608557 0.0000002160 24060.42
|
||||
340 -8638.7878 -8638.7878 0.0000552824 0.0007689773 0.0000004978 24060.418
|
||||
350 -8638.7878 -8638.7878 0.0000220045 0.0006541813 0.0000011366 24060.414
|
||||
360 -8638.7878 -8638.7878 0.0005034381 0.0008435399 0.0000000072 24060.405
|
||||
370 -8638.7878 -8638.7878 0.0001050744 0.0004368008 0.0000000659 24060.405
|
||||
380 -8638.7878 -8638.7878 0.0000127939 0.0003822331 0.0000001503 24060.404
|
||||
390 -8638.7878 -8638.7878 0.0000102870 0.0003085895 0.0000003626 24060.401
|
||||
400 -8638.7878 -8638.7878 0.0000153795 0.0002173162 0.0000000084 24060.398
|
||||
410 -8638.7878 -8638.7878 0.0000166762 0.0002065760 0.0000000209 24060.397
|
||||
420 -8638.7878 -8638.7878 0.0000098838 0.0001903394 0.0000000449 24060.397
|
||||
430 -8638.7878 -8638.7878 0.0000154646 0.0001417776 0.0000001142 24060.395
|
||||
440 -8638.7878 -8638.7878 0.0000734302 0.0001584259 0.0000000025 24060.394
|
||||
450 -8638.7878 -8638.7878 0.0000149189 0.0001059754 0.0000000064 24060.394
|
||||
460 -8638.7878 -8638.7878 0.0000051011 0.0000940137 0.0000000137 24060.393
|
||||
470 -8638.7878 -8638.7878 0.0000800679 0.0001369245 0.0000000346 24060.392
|
||||
480 -8638.7878 -8638.7878 0.0000174300 0.0000603252 0.0000000007 24060.392
|
||||
490 -8638.7878 -8638.7878 0.0000016853 0.0000516242 0.0000000019 24060.392
|
||||
500 -8638.7878 -8638.7878 0.0000019163 0.0000458853 0.0000000042 24060.392
|
||||
510 -8638.7878 -8638.7878 0.0000026929 0.0000287951 0.0000000004 24060.391
|
||||
520 -8638.7878 -8638.7878 0.0000072250 0.0000294234 0.0000000003 24060.391
|
||||
530 -8638.7878 -8638.7878 0.0000025585 0.0000260184 0.0000000006 24060.391
|
||||
540 -8638.7878 -8638.7878 0.0000009444 0.0000221035 0.0000000013 24060.391
|
||||
550 -8638.7878 -8638.7878 0.0000172399 0.0000293221 0.0000000000 24060.39
|
||||
560 -8638.7878 -8638.7878 0.0000033822 0.0000148369 0.0000000001 24060.39
|
||||
570 -8638.7878 -8638.7878 0.0000004145 0.0000128892 0.0000000002 24060.39
|
||||
580 -8638.7878 -8638.7878 0.0000003636 0.0000104065 0.0000000004 24060.39
|
||||
590 -8638.7878 -8638.7878 0.0000006949 0.0000073604 0.0000000000 24060.39
|
||||
600 -8638.7878 -8638.7878 0.0000004550 0.0000069858 0.0000000000 24060.39
|
||||
610 -8638.7878 -8638.7878 0.0000002705 0.0000064271 0.0000000001 24060.39
|
||||
620 -8638.7878 -8638.7878 0.0000004274 0.0000047909 0.0000000001 24060.39
|
||||
630 -8638.7878 -8638.7878 0.0000025336 0.0000053210 0.0000000000 24060.39
|
||||
640 -8638.7878 -8638.7878 0.0000005773 0.0000035713 0.0000000000 24060.39
|
||||
650 -8638.7878 -8638.7878 0.0000001315 0.0000031757 0.0000000000 24060.39
|
||||
660 -8638.7878 -8638.7878 0.0000027388 0.0000046149 0.0000000000 24060.39
|
||||
670 -8638.7878 -8638.7878 0.0000005476 0.0000020449 0.0000000000 24060.39
|
||||
680 -8638.7878 -8638.7878 0.0000000684 0.0000017461 0.0000000000 24060.39
|
||||
690 -8638.7878 -8638.7878 0.0000000556 0.0000015531 0.0000000000 24060.39
|
||||
700 -8638.7878 -8638.7878 0.0000000665 0.0000009720 0.0000000000 24060.39
|
||||
710 -8638.7878 -8638.7878 0.0000002222 0.0000009975 0.0000000000 24060.39
|
||||
720 -8638.7878 -8638.7878 0.0000000667 0.0000008816 0.0000000000 24060.39
|
||||
730 -8638.7878 -8638.7878 0.0000000271 0.0000007491 0.0000000000 24060.39
|
||||
740 -8638.7878 -8638.7878 0.0000005899 0.0000009891 0.0000000000 24060.39
|
||||
750 -8638.7878 -8638.7878 0.0000001226 0.0000005016 0.0000000000 24060.39
|
||||
760 -8638.7878 -8638.7878 0.0000000138 0.0000004377 0.0000000000 24060.39
|
||||
770 -8638.7878 -8638.7878 0.0000000112 0.0000003534 0.0000000000 24060.39
|
||||
780 -8638.7878 -8638.7878 0.0000000180 0.0000002492 0.0000000000 24060.39
|
||||
790 -8638.7878 -8638.7878 0.0000000194 0.0000002369 0.0000000000 24060.39
|
||||
800 -8638.7878 -8638.7878 0.0000000115 0.0000002183 0.0000000000 24060.39
|
||||
810 -8638.7878 -8638.7878 0.0000000178 0.0000001628 0.0000000000 24060.39
|
||||
820 -8638.7878 -8638.7878 0.0000000834 0.0000001823 0.0000000000 24060.39
|
||||
830 -8638.7878 -8638.7878 0.0000000169 0.0000001219 0.0000000000 24060.39
|
||||
840 -8638.7878 -8638.7878 0.0000000059 0.0000001082 0.0000000000 24060.39
|
||||
850 -8638.7878 -8638.7878 0.0000000905 0.0000001571 0.0000000000 24060.39
|
||||
860 -8638.7878 -8638.7878 0.0000000198 0.0000000695 0.0000000000 24060.39
|
||||
870 -8638.7878 -8638.7878 0.0000000019 0.0000000596 0.0000000000 24060.39
|
||||
880 -8638.7878 -8638.7878 0.0000000022 0.0000000530 0.0000000000 24060.39
|
||||
890 -8638.7878 -8638.7878 0.0000000031 0.0000000333 0.0000000000 24060.39
|
||||
900 -8638.7878 -8638.7878 0.0000000082 0.0000000340 0.0000000000 24060.39
|
||||
910 -8638.7878 -8638.7878 0.0000000029 0.0000000301 0.0000000000 24060.39
|
||||
920 -8638.7878 -8638.7878 0.0000000011 0.0000000256 0.0000000000 24060.39
|
||||
930 -8638.7878 -8638.7878 0.0000000196 0.0000000339 0.0000000000 24060.39
|
||||
940 -8638.7878 -8638.7878 0.0000000038 0.0000000172 0.0000000000 24060.39
|
||||
950 -8638.7878 -8638.7878 0.0000000005 0.0000000150 0.0000000000 24060.39
|
||||
960 -8638.7878 -8638.7878 0.0000000004 0.0000000121 0.0000000000 24060.39
|
||||
966 -8638.7878 -8638.7878 0.0000000008 0.0000000087 0.0000000000 24060.39
|
||||
Loop time of 19.2478 on 4 procs for 966 steps with 2010 atoms
|
||||
|
||||
99.7% CPU use with 4 MPI tasks x 1 OpenMP threads
|
||||
|
||||
Minimization stats:
|
||||
Stopping criterion = force tolerance
|
||||
Energy initial, next-to-last, final =
|
||||
-8539.41337824882 -8638.78776794068 -8638.78776794069
|
||||
Force two-norm initial, final = 149.22189 8.6700796e-09
|
||||
Force max component initial, final = 33.381261 8.0698814e-10
|
||||
Final line search alpha, max atom move = 0 0
|
||||
Iterations, force evaluations = 966 1017
|
||||
|
||||
MPI task timing breakdown:
|
||||
Section | min time | avg time | max time |%varavg| %total
|
||||
---------------------------------------------------------------
|
||||
Pair | 18.853 | 18.912 | 19.051 | 1.9 | 98.26
|
||||
Neigh | 0 | 0 | 0 | 0.0 | 0.00
|
||||
Comm | 0.15835 | 0.29708 | 0.3559 | 14.9 | 1.54
|
||||
Output | 0.0026191 | 0.0027698 | 0.0032088 | 0.5 | 0.01
|
||||
Modify | 0 | 0 | 0 | 0.0 | 0.00
|
||||
Other | | 0.03585 | | | 0.19
|
||||
|
||||
Nlocal: 502.5 ave 506 max 501 min
|
||||
Histogram: 2 0 1 0 0 0 0 0 0 1
|
||||
Nghost: 2140.5 ave 2142 max 2138 min
|
||||
Histogram: 1 0 0 0 0 0 0 2 0 1
|
||||
Neighs: 28291.2 ave 28634 max 28130 min
|
||||
Histogram: 2 0 1 0 0 0 0 0 0 1
|
||||
FullNghs: 56582.5 ave 57272 max 56234 min
|
||||
Histogram: 2 0 1 0 0 0 0 0 0 1
|
||||
|
||||
Total # of neighbors = 226330
|
||||
Ave neighs/atom = 112.60199
|
||||
Neighbor list builds = 0
|
||||
Dangerous builds = 0
|
||||
|
||||
Total wall time: 0:00:19
|
||||
Loading…
Reference in New Issue