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update meam/sw/spline examples for Si. add logs

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This commit is contained in:
Axel Kohlmeyer
2022-12-18 11:07:30 -05:00
parent cc94770928
commit 387c07e6a2
43 changed files with 65679 additions and 339 deletions
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1
examples/PACKAGES/meam_sw_spline/Si/Si.b.meam.sw.spline Symbolic link
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../../../../potentials/Si.b.meam.sw.spline

33
examples/PACKAGES/meam_sw_spline/Si/bcc.in
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@ -1,33 +0,0 @@
# Si bcc
units metal
boundary p p p
atom_style atomic
lattice bcc 3.245
region box block 0 1 0 1 0 1
create_box 1 box
create_atoms 1 box
pair_style meam/sw/spline
pair_coeff * * ../../potentials/Si.b.meam.sw.spline Si
mass * 28.085
variable cohesive_energy equal pe/atoms
variable atmVol equal vol/atoms
variable aLatt equal (2*vol/atoms)^0.333333333333
run 0
print "===================================================="
print "Calculated cohesive energy: ${cohesive_energy} eV/atom"
print "Reference cohesive energy: -4.37 eV/atom"
print "Atomic volume ${atmVol} A^3"
print "Lattice constant ${aLatt} A"
print "Reference lattice constant 3.245 A"
print "===================================================="
#dump 1 all custom 1 bcc.dump id type x y z fx fy fz
#run 0

37
examples/PACKAGES/meam_sw_spline/Si/bcc_relax.in
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@ -1,37 +0,0 @@
# Si bcc
units metal
boundary p p p
atom_style atomic
lattice bcc 3.2488516
region box block 0 1 0 1 0 1
create_box 1 box
create_atoms 1 box
pair_style meam/sw/spline
pair_coeff * * ../../potentials/Si.b.meam.sw.spline Si
mass * 28.085
fix relax all box/relax aniso 0
thermo 1
minimize 0 0 10000 100000
variable cohesive_energy equal pe/atoms
variable atmVol equal vol/atoms
variable aLatt equal (2*vol/atoms)^0.333333333333
run 0
print "===================================================="
print "Calculated cohesive energy: ${cohesive_energy} eV/atom"
print "Reference cohesive energy: -4.37 eV/atom"
print "Atomic volume ${atmVol} A^3"
print "Lattice constant ${aLatt} A"
print "Reference lattice constant 3.238 A"
print "===================================================="
#dump 1 all custom 1 bcc.dump id type x y z fx fy fz
#run 0

34
examples/PACKAGES/meam_sw_spline/Si/dc.in
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@ -1,34 +0,0 @@
# Si dc phase
units metal
boundary p p p
atom_style atomic
lattice diamond 5.431
region box block 0 1 0 1 0 1
create_box 1 box
create_atoms 1 box
pair_style meam/sw/spline
pair_coeff * * ../../potentials/Si.b.meam.sw.spline Si
mass * 28.085
variable cohesive_energy equal pe/atoms
variable atmVol equal vol/atoms
variable aLatt equal (8*vol/atoms)^0.33333333333
run 0
print "===================================================="
print "Calculated cohesive energy: ${cohesive_energy} eV/atom"
print "Reference cohesive energy: -4.63 eV/atom"
print "Atomic volume ${atmVol} A^3"
print "Lattice constant ${aLatt} A"
print "Reference lattice constant 5.431 A"
print "===================================================="
#dump 1 all custom 1 dc.dump id type x y z fx fy fz
#run 0

34
examples/PACKAGES/meam_sw_spline/Si/fcc.in
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@ -1,34 +0,0 @@
# Si fcc phase
units metal
boundary p p p
atom_style atomic
lattice fcc 4.147
region box block 0 1 0 1 0 1
create_box 1 box
create_atoms 1 box
pair_style meam/sw/spline
pair_coeff * * ../../potentials/Si.b.meam.sw.spline Si
mass * 28.085
variable cohesive_energy equal pe/atoms
variable atmVol equal vol/atoms
variable aLatt equal (4*vol/atoms)^0.3333333333
run 0
print "===================================================="
print "Calculated cohesive energy: ${cohesive_energy} eV/atom"
print "Reference cohesive energy: -4.288 eV/atom"
print "Atomic volume ${atmVol} A^3"
print "Lattice constant ${aLatt} A"
print "Reference lattice constant 4.147 A"
print "===================================================="
#dump 1 all custom 1 fcc.dump id type x y z fx fy fz
#run 0

38
examples/PACKAGES/meam_sw_spline/Si/fcc_relax.in
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@ -1,38 +0,0 @@
# Si fcc phase
units metal
boundary p p p
atom_style atomic
lattice fcc 4.309793856093661
region box block 0 1 0 1 0 1
create_box 1 box
create_atoms 1 box
pair_style meam/sw/spline
pair_coeff * * ../../potentials/Si.b.meam.sw.spline Si
mass * 28.085
fix relax all box/relax aniso 0
thermo 1
minimize 0 0 10000 100000
variable cohesive_energy equal pe/atoms
variable atmVol equal vol/atoms
variable aLatt equal (4*vol/atoms)^0.3333333333
run 0
print "===================================================="
print "Calculated cohesive energy: ${cohesive_energy} eV/atom"
print "Reference cohesive energy: -4.289 eV/atom"
print "Atomic volume ${atmVol} A^3"
print "Lattice constant ${aLatt} A"
print "Reference lattice constant 4.137 A"
print "===================================================="
#dump 1 all custom 1 fcc.dump id type x y z fx fy fz
#run 0

40
examples/PACKAGES/meam_sw_spline/Si/hcp_relax.in
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@ -1,40 +0,0 @@
# Si hcp
units metal
boundary p p p
atom_style atomic
#lattice custom 2.93093 a1 0.5 -0.866025 0 a2 0.5 0.866025 0 a3 0 0 1.596 basis 0.333333 0.666666 0.25 basis 0.666666 0.333333 0.75
lattice custom 2.93093 a1 0.5 -0.866025 0 a2 0.5 0.866025 0 a3 0 0 1.7 basis 0.333333 0.666666 0.25 basis 0.666666 0.333333 0.75
region box block 0 1 0 1 0 1
create_box 1 box
create_atoms 1 box
pair_style meam/sw/spline
pair_coeff * * ../../potentials/Si.b.meam.sw.spline Si
mass * 28.085
fix relax all box/relax aniso 0
thermo 1
minimize 0 0 10000 100000
variable cohesive_energy equal pe/atoms
variable lattice_parameter equal lx
variable c_to_a equal lz/lx
variable atmVol equal vol/atoms
run 0
print "===================================================="
print "Calculated cohesive energy: ${cohesive_energy} eV/atom"
print "Reference cohesive energy: -4.290 eV/atom"
print "Calculated lattice parameter: ${lattice_parameter} A"
print "Reference lattice parameter: 2.925 A"
print "Atomic volume ${atmVol} A^3"
print "c/a ratio: ${c_to_a}"
print "Reference c/a ratio: 1.633"
print "===================================================="
#dump 1 all custom 1 hcp.dump id type x y z fx fy fz
#run 0

33
examples/PACKAGES/meam_sw_spline/Si/in.bcc Normal file
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@ -0,0 +1,33 @@
# Si bcc
units metal
boundary p p p
atom_style atomic
lattice bcc 3.245
region box block 0 1 0 1 0 1
create_box 1 box
create_atoms 1 box
pair_style meam/sw/spline
pair_coeff * * Si.b.meam.sw.spline Si
mass * 28.085
variable cohesive_energy equal pe/atoms
variable atmVol equal vol/atoms
variable aLatt equal (2*vol/atoms)^0.333333333333
run 0
print "===================================================="
print "Calculated cohesive energy: ${cohesive_energy} eV/atom"
print "Reference cohesive energy: -4.37 eV/atom"
print "Atomic volume ${atmVol} A^3"
print "Lattice constant ${aLatt} A"
print "Reference lattice constant 3.245 A"
print "===================================================="
#dump 1 all custom 1 bcc.dump id type x y z fx fy fz
#run 0

37
examples/PACKAGES/meam_sw_spline/Si/in.bcc_relax Normal file
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@ -0,0 +1,37 @@
# Si bcc
units metal
boundary p p p
atom_style atomic
lattice bcc 3.2488516
region box block 0 1 0 1 0 1
create_box 1 box
create_atoms 1 box
pair_style meam/sw/spline
pair_coeff * * Si.b.meam.sw.spline Si
mass * 28.085
fix relax all box/relax aniso 0
thermo 1
minimize 0 0 10000 100000
variable cohesive_energy equal pe/atoms
variable atmVol equal vol/atoms
variable aLatt equal (2*vol/atoms)^0.333333333333
run 0
print "===================================================="
print "Calculated cohesive energy: ${cohesive_energy} eV/atom"
print "Reference cohesive energy: -4.37 eV/atom"
print "Atomic volume ${atmVol} A^3"
print "Lattice constant ${aLatt} A"
print "Reference lattice constant 3.238 A"
print "===================================================="
#dump 1 all custom 1 bcc.dump id type x y z fx fy fz
#run 0

34
examples/PACKAGES/meam_sw_spline/Si/in.dc Normal file
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# Si dc phase
units metal
boundary p p p
atom_style atomic
lattice diamond 5.431
region box block 0 1 0 1 0 1
create_box 1 box
create_atoms 1 box
pair_style meam/sw/spline
pair_coeff * * Si.b.meam.sw.spline Si
mass * 28.085
variable cohesive_energy equal pe/atoms
variable atmVol equal vol/atoms
variable aLatt equal (8*vol/atoms)^0.33333333333
run 0
print "===================================================="
print "Calculated cohesive energy: ${cohesive_energy} eV/atom"
print "Reference cohesive energy: -4.63 eV/atom"
print "Atomic volume ${atmVol} A^3"
print "Lattice constant ${aLatt} A"
print "Reference lattice constant 5.431 A"
print "===================================================="
#dump 1 all custom 1 dc.dump id type x y z fx fy fz
#run 0

22
examples/PACKAGES/meam_sw_spline/Si/dc_relax.in → examples/PACKAGES/meam_sw_spline/Si/in.dc_relax
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@ -1,16 +1,16 @@
# Si dc phase # Si dc phase
units metal units metal
boundary p p p boundary p p p
atom_style atomic atom_style atomic
lattice diamond 5.43 lattice diamond 5.43
region box block 0 1 0 1 0 1 region box block 0 1 0 1 0 1
create_box 1 box create_box 1 box
create_atoms 1 box create_atoms 1 box
pair_style meam/sw/spline pair_style meam/sw/spline
pair_coeff * * ../../potentials/Si.b.meam.sw.spline Si pair_coeff * * Si.b.meam.sw.spline Si
mass * 28.085 mass * 28.085
fix relax all box/relax aniso 0 fix relax all box/relax aniso 0
@ -29,10 +29,10 @@ print "Reference cohesive energy: -4.63 eV/atom"
print "Atomic volume ${atmVol} A^3" print "Atomic volume ${atmVol} A^3"
print "Lattice constant ${aLatt} A" print "Lattice constant ${aLatt} A"
print "Reference lattice constant 5.431 A" print "Reference lattice constant 5.431 A"
print "====================================================" print "===================================================="
#dump 1 all custom 1 dc.dump id type x y z fx fy fz #dump 1 all custom 1 dc.dump id type x y z fx fy fz
#run 0 #run 0

26
examples/PACKAGES/meam_sw_spline/Si/energy_conservation.meam.sw.in → examples/PACKAGES/meam_sw_spline/Si/in.energy_conservation.meam.sw
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@ -1,16 +1,16 @@
# bulk Si lattice # bulk Si lattice
variable x index 1 variable x index 1
variable y index 1 variable y index 1
variable z index 1 variable z index 1
units metal units metal
atom_style atomic atom_style atomic
atom_style atomic atom_style atomic
lattice diamond 5.431 lattice diamond 5.431
region box block 0 20 0 20 0 20 region box block 0 5 0 5 0 5
boundary p p p boundary p p p
create_box 1 box create_box 1 box
@ -18,15 +18,15 @@ create_atoms 1 box
pair_style meam/sw/spline pair_style meam/sw/spline
pair_coeff * * ../../potentials/Si.b.meam.sw.spline Si pair_coeff * * Si.b.meam.sw.spline Si
mass * 28.085 mass * 28.085
velocity all create 300.0 376847 loop geom velocity all create 300.0 376847 loop geom
neighbor 1.0 bin neighbor 1.0 bin
neigh_modify every 1 delay 5 check yes neigh_modify every 1 delay 5 check yes
fix 1 all nve fix 1 all nve
thermo 1 thermo 1
thermo_style custom step vol etotal press pxx pyy pxz thermo_style custom step vol etotal press pxx pyy pxz
@ -38,8 +38,8 @@ thermo_modify format 6 %14.8f
thermo_modify format 7 %14.8f thermo_modify format 7 %14.8f
timestep 0.002 timestep 0.002
thermo 10 thermo 10
run 20000 run 2000

34
examples/PACKAGES/meam_sw_spline/Si/in.fcc Normal file
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# Si fcc phase
units metal
boundary p p p
atom_style atomic
lattice fcc 4.147
region box block 0 1 0 1 0 1
create_box 1 box
create_atoms 1 box
pair_style meam/sw/spline
pair_coeff * * Si.b.meam.sw.spline Si
mass * 28.085
variable cohesive_energy equal pe/atoms
variable atmVol equal vol/atoms
variable aLatt equal (4*vol/atoms)^0.3333333333
run 0
print "===================================================="
print "Calculated cohesive energy: ${cohesive_energy} eV/atom"
print "Reference cohesive energy: -4.288 eV/atom"
print "Atomic volume ${atmVol} A^3"
print "Lattice constant ${aLatt} A"
print "Reference lattice constant 4.147 A"
print "===================================================="
#dump 1 all custom 1 fcc.dump id type x y z fx fy fz
#run 0

38
examples/PACKAGES/meam_sw_spline/Si/in.fcc_relax Normal file
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# Si fcc phase
units metal
boundary p p p
atom_style atomic
lattice fcc 4.309793856093661
region box block 0 1 0 1 0 1
create_box 1 box
create_atoms 1 box
pair_style meam/sw/spline
pair_coeff * * Si.b.meam.sw.spline Si
mass * 28.085
fix relax all box/relax aniso 0
thermo 1
minimize 0 0 10000 100000
variable cohesive_energy equal pe/atoms
variable atmVol equal vol/atoms
variable aLatt equal (4*vol/atoms)^0.3333333333
run 0
print "===================================================="
print "Calculated cohesive energy: ${cohesive_energy} eV/atom"
print "Reference cohesive energy: -4.289 eV/atom"
print "Atomic volume ${atmVol} A^3"
print "Lattice constant ${aLatt} A"
print "Reference lattice constant 4.137 A"
print "===================================================="
#dump 1 all custom 1 fcc.dump id type x y z fx fy fz
#run 0

40
examples/PACKAGES/meam_sw_spline/Si/in.hcp_relax Normal file
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@ -0,0 +1,40 @@
# Si hcp
units metal
boundary p p p
atom_style atomic
#lattice custom 2.93093 a1 0.5 -0.866025 0 a2 0.5 0.866025 0 a3 0 0 1.596 basis 0.333333 0.666666 0.25 basis 0.666666 0.333333 0.75
lattice custom 2.93093 a1 0.5 -0.866025 0 a2 0.5 0.866025 0 a3 0 0 1.7 basis 0.333333 0.666666 0.25 basis 0.666666 0.333333 0.75
region box block 0 1 0 1 0 1
create_box 1 box
create_atoms 1 box
pair_style meam/sw/spline
pair_coeff * * Si.b.meam.sw.spline Si
mass * 28.085
fix relax all box/relax aniso 0
thermo 1
minimize 0 0 10000 100000
variable cohesive_energy equal pe/atoms
variable lattice_parameter equal lx
variable c_to_a equal lz/lx
variable atmVol equal vol/atoms
run 0
print "===================================================="
print "Calculated cohesive energy: ${cohesive_energy} eV/atom"
print "Reference cohesive energy: -4.290 eV/atom"
print "Calculated lattice parameter: ${lattice_parameter} A"
print "Reference lattice parameter: 2.925 A"
print "Atomic volume ${atmVol} A^3"
print "c/a ratio: ${c_to_a}"
print "Reference c/a ratio: 1.633"
print "===================================================="
#dump 1 all custom 1 hcp.dump id type x y z fx fy fz
#run 0

34
examples/PACKAGES/meam_sw_spline/Si/in.sc Normal file
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# Si fcc phase
units metal
boundary p p p
atom_style atomic
lattice sc 2.612
region box block 0 1 0 1 0 1
create_box 1 box
create_atoms 1 box
pair_style meam/sw/spline
pair_coeff * * Si.b.meam.sw.spline Si
mass * 28.085
variable cohesive_energy equal pe/atoms
variable atmVol equal vol/atoms
variable aLatt equal (vol/atoms)^0.3333333333
run 0
print "===================================================="
print "Calculated cohesive energy: ${cohesive_energy} eV/atom"
print "Reference cohesive energy: -4.337 eV/atom"
print "Atomic volume ${atmVol} A^3"
print "Lattice constant ${aLatt} A"
print "Reference lattice constant 2.612 A"
print "===================================================="
#dump 1 all custom 1 sc.dump id type x y z fx fy fz
#run 0

38
examples/PACKAGES/meam_sw_spline/Si/in.sc_relax Normal file
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@ -0,0 +1,38 @@
# Si fcc phase
units metal
boundary p p p
atom_style atomic
lattice sc 2.612
region box block 0 1 0 1 0 1
create_box 1 box
create_atoms 1 box
pair_style meam/sw/spline
pair_coeff * * Si.b.meam.sw.spline Si
mass * 28.085
fix relax all box/relax aniso 0
thermo 1
minimize 0 0 10000 100000
variable cohesive_energy equal pe/atoms
variable atmVol equal vol/atoms
variable aLatt equal (vol/atoms)^0.3333333333
run 0
print "===================================================="
print "Calculated cohesive energy: ${cohesive_energy} eV/atom"
print "Reference cohesive energy: -4.337 eV/atom"
print "Atomic volume ${atmVol} A^3"
print "Lattice constant ${aLatt} A"
print "Reference lattice constant 2.612 A"
print "===================================================="
#dump 1 all custom 1 fcc.dump id type x y z fx fy fz
#run 0

27
examples/PACKAGES/meam_sw_spline/Si/in.single_atom Normal file
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@ -0,0 +1,27 @@
# Si single atom in vacuum
units metal
boundary f f f
atom_style atomic
region box block -100 100 -100 100 -100 100 units box
create_box 1 box
create_atoms 1 single 0 0 0 units box
pair_style meam/sw/spline
pair_coeff * * Si.b.meam.sw.spline Si
mass * 28.085
variable cohesive_energy equal pe/atoms
run 0
print "===================================================="
print "Calculated cohesive energy: ${cohesive_energy} eV/atom"
print "Reference cohesive energy: 0 eV/atom"
print "===================================================="
#dump 1 all custom 1 single_atom.dump id type x y z fx fy fz
#run 0

99
examples/PACKAGES/meam_sw_spline/Si/log.17Dec2022.bcc.g++.1 Normal file
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@ -0,0 +1,99 @@
LAMMPS (3 Nov 2022)
OMP_NUM_THREADS environment is not set. Defaulting to 1 thread. (src/comm.cpp:98)
using 1 OpenMP thread(s) per MPI task
# Si bcc
units metal
boundary p p p
atom_style atomic
lattice bcc 3.245
Lattice spacing in x,y,z = 3.245 3.245 3.245
region box block 0 1 0 1 0 1
create_box 1 box
Created orthogonal box = (0 0 0) to (3.245 3.245 3.245)
1 by 1 by 1 MPI processor grid
create_atoms 1 box
Created 2 atoms
using lattice units in orthogonal box = (0 0 0) to (3.245 3.245 3.245)
create_atoms CPU = 0.000 seconds
pair_style meam/sw/spline
pair_coeff * * Si.b.meam.sw.spline Si
Reading meam/sw/spline potential file Si.b.meam.sw.spline with DATE: 2012-10-26
mass * 28.085
variable cohesive_energy equal pe/atoms
variable atmVol equal vol/atoms
variable aLatt equal (2*vol/atoms)^0.333333333333
run 0
WARNING: No fixes with time integration, atoms won't move (src/verlet.cpp:60)
Neighbor list info ...
update: every = 1 steps, delay = 0 steps, check = yes
max neighbors/atom: 2000, page size: 100000
master list distance cutoff = 6.4
ghost atom cutoff = 6.4
binsize = 3.2, bins = 2 2 2
2 neighbor lists, perpetual/occasional/extra = 2 0 0
(1) pair meam/sw/spline, perpetual
attributes: full, newton on
pair build: full/bin/atomonly
stencil: full/bin/3d
bin: standard
(2) pair meam/sw/spline, perpetual, half/full from (1)
attributes: half, newton on
pair build: halffull/newton
stencil: none
bin: none
Per MPI rank memory allocation (min/avg/max) = 3.714 | 3.714 | 3.714 Mbytes
Step Temp E_pair E_mol TotEng Press
0 0 -8.7453652 0 -8.7453652 -50884.003
Loop time of 1.393e-06 on 1 procs for 0 steps with 2 atoms
71.8% CPU use with 1 MPI tasks x 1 OpenMP threads
MPI task timing breakdown:
Section | min time | avg time | max time |%varavg| %total
---------------------------------------------------------------
Pair | 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 | | 1.393e-06 | | |100.00
Nlocal: 2 ave 2 max 2 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost: 187 ave 187 max 187 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs: 58 ave 58 max 58 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs: 116 ave 116 max 116 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Total # of neighbors = 116
Ave neighs/atom = 58
Neighbor list builds = 0
Dangerous builds = 0
print "===================================================="
====================================================
print "Calculated cohesive energy: ${cohesive_energy} eV/atom"
Calculated cohesive energy: -4.37268261764397 eV/atom
print "Reference cohesive energy: -4.37 eV/atom"
Reference cohesive energy: -4.37 eV/atom
print "Atomic volume ${atmVol} A^3"
Atomic volume 17.0849655625 A^3
print "Lattice constant ${aLatt} A"
Lattice constant 3.24499999999618 A
print "Reference lattice constant 3.245 A"
Reference lattice constant 3.245 A
print "===================================================="
====================================================
#dump 1 all custom 1 bcc.dump id type x y z fx fy fz
#run 0
Total wall time: 0:00:00

100
examples/PACKAGES/meam_sw_spline/Si/log.17Dec2022.bcc.g++.4 Normal file
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@ -0,0 +1,100 @@
LAMMPS (3 Nov 2022)
OMP_NUM_THREADS environment is not set. Defaulting to 1 thread. (src/comm.cpp:98)
using 1 OpenMP thread(s) per MPI task
# Si bcc
units metal
boundary p p p
atom_style atomic
lattice bcc 3.245
Lattice spacing in x,y,z = 3.245 3.245 3.245
region box block 0 1 0 1 0 1
create_box 1 box
Created orthogonal box = (0 0 0) to (3.245 3.245 3.245)
1 by 2 by 2 MPI processor grid
create_atoms 1 box
Created 2 atoms
using lattice units in orthogonal box = (0 0 0) to (3.245 3.245 3.245)
create_atoms CPU = 0.000 seconds
pair_style meam/sw/spline
pair_coeff * * Si.b.meam.sw.spline Si
Reading meam/sw/spline potential file Si.b.meam.sw.spline with DATE: 2012-10-26
mass * 28.085
variable cohesive_energy equal pe/atoms
variable atmVol equal vol/atoms
variable aLatt equal (2*vol/atoms)^0.333333333333
run 0
WARNING: No fixes with time integration, atoms won't move (src/verlet.cpp:60)
Neighbor list info ...
update: every = 1 steps, delay = 0 steps, check = yes
max neighbors/atom: 2000, page size: 100000
master list distance cutoff = 6.4
ghost atom cutoff = 6.4
binsize = 3.2, bins = 2 2 2
2 neighbor lists, perpetual/occasional/extra = 2 0 0
(1) pair meam/sw/spline, perpetual
attributes: full, newton on
pair build: full/bin/atomonly
stencil: full/bin/3d
bin: standard
(2) pair meam/sw/spline, perpetual, half/full from (1)
attributes: half, newton on
pair build: halffull/newton
stencil: none
bin: none
WARNING: Proc sub-domain size < neighbor skin, could lead to lost atoms (src/domain.cpp:966)
Per MPI rank memory allocation (min/avg/max) = 3.745 | 3.745 | 3.745 Mbytes
Step Temp E_pair E_mol TotEng Press
0 0 -8.7453652 0 -8.7453652 -50884.003
Loop time of 5.23625e-06 on 4 procs for 0 steps with 2 atoms
81.2% CPU use with 4 MPI tasks x 1 OpenMP threads
MPI task timing breakdown:
Section | min time | avg time | max time |%varavg| %total
---------------------------------------------------------------
Pair | 0 | 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 | | 5.236e-06 | | |100.00
Nlocal: 0.5 ave 1 max 0 min
Histogram: 2 0 0 0 0 0 0 0 0 2
Nghost: 143.5 ave 144 max 143 min
Histogram: 2 0 0 0 0 0 0 0 0 2
Neighs: 14.5 ave 29 max 0 min
Histogram: 2 0 0 0 0 0 0 0 0 2
FullNghs: 29 ave 58 max 0 min
Histogram: 2 0 0 0 0 0 0 0 0 2
Total # of neighbors = 116
Ave neighs/atom = 58
Neighbor list builds = 0
Dangerous builds = 0
print "===================================================="
====================================================
print "Calculated cohesive energy: ${cohesive_energy} eV/atom"
Calculated cohesive energy: -4.37268261764397 eV/atom
print "Reference cohesive energy: -4.37 eV/atom"
Reference cohesive energy: -4.37 eV/atom
print "Atomic volume ${atmVol} A^3"
Atomic volume 17.0849655625 A^3
print "Lattice constant ${aLatt} A"
Lattice constant 3.24499999999618 A
print "Reference lattice constant 3.245 A"
Reference lattice constant 3.245 A
print "===================================================="
====================================================
#dump 1 all custom 1 bcc.dump id type x y z fx fy fz
#run 0
Total wall time: 0:00:00

3489
examples/PACKAGES/meam_sw_spline/Si/log.17Dec2022.bcc_relax.g++.1 Normal file
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8809
examples/PACKAGES/meam_sw_spline/Si/log.17Dec2022.bcc_relax.g++.4 Normal file
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100
examples/PACKAGES/meam_sw_spline/Si/log.17Dec2022.dc.g++.1 Normal file
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@ -0,0 +1,100 @@
LAMMPS (3 Nov 2022)
OMP_NUM_THREADS environment is not set. Defaulting to 1 thread. (src/comm.cpp:98)
using 1 OpenMP thread(s) per MPI task
# Si dc phase
units metal
boundary p p p
atom_style atomic
lattice diamond 5.431
Lattice spacing in x,y,z = 5.431 5.431 5.431
region box block 0 1 0 1 0 1
create_box 1 box
Created orthogonal box = (0 0 0) to (5.431 5.431 5.431)
1 by 1 by 1 MPI processor grid
create_atoms 1 box
Created 8 atoms
using lattice units in orthogonal box = (0 0 0) to (5.431 5.431 5.431)
create_atoms CPU = 0.000 seconds
pair_style meam/sw/spline
pair_coeff * * Si.b.meam.sw.spline Si
Reading meam/sw/spline potential file Si.b.meam.sw.spline with DATE: 2012-10-26
mass * 28.085
variable cohesive_energy equal pe/atoms
variable atmVol equal vol/atoms
variable aLatt equal (8*vol/atoms)^0.33333333333
run 0
WARNING: No fixes with time integration, atoms won't move (src/verlet.cpp:60)
Neighbor list info ...
update: every = 1 steps, delay = 0 steps, check = yes
max neighbors/atom: 2000, page size: 100000
master list distance cutoff = 6.4
ghost atom cutoff = 6.4
binsize = 3.2, bins = 2 2 2
2 neighbor lists, perpetual/occasional/extra = 2 0 0
(1) pair meam/sw/spline, perpetual
attributes: full, newton on
pair build: full/bin/atomonly
stencil: full/bin/3d
bin: standard
(2) pair meam/sw/spline, perpetual, half/full from (1)
attributes: half, newton on
pair build: halffull/newton
stencil: none
bin: none
Per MPI rank memory allocation (min/avg/max) = 3.715 | 3.715 | 3.715 Mbytes
Step Temp E_pair E_mol TotEng Press
0 0 -37.039999 0 -37.039999 -32.742245
Loop time of 1.31e-06 on 1 procs for 0 steps with 8 atoms
76.3% CPU use with 1 MPI tasks x 1 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 | | 1.31e-06 | | |100.00
Nlocal: 8 ave 8 max 8 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost: 272 ave 272 max 272 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs: 184 ave 184 max 184 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs: 368 ave 368 max 368 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Total # of neighbors = 368
Ave neighs/atom = 46
Neighbor list builds = 0
Dangerous builds = 0
print "===================================================="
====================================================
print "Calculated cohesive energy: ${cohesive_energy} eV/atom"
Calculated cohesive energy: -4.62999988298102 eV/atom
print "Reference cohesive energy: -4.63 eV/atom"
Reference cohesive energy: -4.63 eV/atom
print "Atomic volume ${atmVol} A^3"
Atomic volume 20.023934748875 A^3
print "Lattice constant ${aLatt} A"
Lattice constant 5.4309999999081 A
print "Reference lattice constant 5.431 A"
Reference lattice constant 5.431 A
print "===================================================="
====================================================
#dump 1 all custom 1 dc.dump id type x y z fx fy fz
#run 0
Total wall time: 0:00:00

100
examples/PACKAGES/meam_sw_spline/Si/log.17Dec2022.dc.g++.4 Normal file
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@ -0,0 +1,100 @@
LAMMPS (3 Nov 2022)
OMP_NUM_THREADS environment is not set. Defaulting to 1 thread. (src/comm.cpp:98)
using 1 OpenMP thread(s) per MPI task
# Si dc phase
units metal
boundary p p p
atom_style atomic
lattice diamond 5.431
Lattice spacing in x,y,z = 5.431 5.431 5.431
region box block 0 1 0 1 0 1
create_box 1 box
Created orthogonal box = (0 0 0) to (5.431 5.431 5.431)
1 by 2 by 2 MPI processor grid
create_atoms 1 box
Created 8 atoms
using lattice units in orthogonal box = (0 0 0) to (5.431 5.431 5.431)
create_atoms CPU = 0.000 seconds
pair_style meam/sw/spline
pair_coeff * * Si.b.meam.sw.spline Si
Reading meam/sw/spline potential file Si.b.meam.sw.spline with DATE: 2012-10-26
mass * 28.085
variable cohesive_energy equal pe/atoms
variable atmVol equal vol/atoms
variable aLatt equal (8*vol/atoms)^0.33333333333
run 0
WARNING: No fixes with time integration, atoms won't move (src/verlet.cpp:60)
Neighbor list info ...
update: every = 1 steps, delay = 0 steps, check = yes
max neighbors/atom: 2000, page size: 100000
master list distance cutoff = 6.4
ghost atom cutoff = 6.4
binsize = 3.2, bins = 2 2 2
2 neighbor lists, perpetual/occasional/extra = 2 0 0
(1) pair meam/sw/spline, perpetual
attributes: full, newton on
pair build: full/bin/atomonly
stencil: full/bin/3d
bin: standard
(2) pair meam/sw/spline, perpetual, half/full from (1)
attributes: half, newton on
pair build: halffull/newton
stencil: none
bin: none
Per MPI rank memory allocation (min/avg/max) = 3.729 | 3.729 | 3.729 Mbytes
Step Temp E_pair E_mol TotEng Press
0 0 -37.039999 0 -37.039999 -32.742245
Loop time of 5.486e-06 on 4 procs for 0 steps with 8 atoms
86.6% CPU use with 4 MPI tasks x 1 OpenMP threads
MPI task timing breakdown:
Section | min time | avg time | max time |%varavg| %total
---------------------------------------------------------------
Pair | 0 | 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 | | 5.486e-06 | | |100.00
Nlocal: 2 ave 2 max 2 min
Histogram: 4 0 0 0 0 0 0 0 0 0
Nghost: 199 ave 199 max 199 min
Histogram: 4 0 0 0 0 0 0 0 0 0
Neighs: 46 ave 46 max 46 min
Histogram: 4 0 0 0 0 0 0 0 0 0
FullNghs: 92 ave 92 max 92 min
Histogram: 4 0 0 0 0 0 0 0 0 0
Total # of neighbors = 368
Ave neighs/atom = 46
Neighbor list builds = 0
Dangerous builds = 0
print "===================================================="
====================================================
print "Calculated cohesive energy: ${cohesive_energy} eV/atom"
Calculated cohesive energy: -4.62999988298102 eV/atom
print "Reference cohesive energy: -4.63 eV/atom"
Reference cohesive energy: -4.63 eV/atom
print "Atomic volume ${atmVol} A^3"
Atomic volume 20.023934748875 A^3
print "Lattice constant ${aLatt} A"
Lattice constant 5.4309999999081 A
print "Reference lattice constant 5.431 A"
Reference lattice constant 5.431 A
print "===================================================="
====================================================
#dump 1 all custom 1 dc.dump id type x y z fx fy fz
#run 0
Total wall time: 0:00:00

10143
examples/PACKAGES/meam_sw_spline/Si/log.17Dec2022.dc_relax.g++.1 Normal file
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10143
examples/PACKAGES/meam_sw_spline/Si/log.17Dec2022.dc_relax.g++.4 Normal file
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304
examples/PACKAGES/meam_sw_spline/Si/log.17Dec2022.energy_conservation.meam.sw.g++.1 Normal file
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@ -0,0 +1,304 @@
LAMMPS (3 Nov 2022)
OMP_NUM_THREADS environment is not set. Defaulting to 1 thread. (src/comm.cpp:98)
using 1 OpenMP thread(s) per MPI task
# bulk Si lattice
variable x index 1
variable y index 1
variable z index 1
units metal
atom_style atomic
atom_style atomic
lattice diamond 5.431
Lattice spacing in x,y,z = 5.431 5.431 5.431
region box block 0 5 0 5 0 5
boundary p p p
create_box 1 box
Created orthogonal box = (0 0 0) to (27.155 27.155 27.155)
1 by 1 by 1 MPI processor grid
create_atoms 1 box
Created 1000 atoms
using lattice units in orthogonal box = (0 0 0) to (27.155 27.155 27.155)
create_atoms CPU = 0.000 seconds
pair_style meam/sw/spline
pair_coeff * * Si.b.meam.sw.spline Si
Reading meam/sw/spline potential file Si.b.meam.sw.spline with DATE: 2012-10-26
mass * 28.085
velocity all create 300.0 376847 loop geom
neighbor 1.0 bin
neigh_modify every 1 delay 5 check yes
fix 1 all nve
thermo 1
thermo_style custom step vol etotal press pxx pyy pxz
thermo_modify format 2 %14.8f
thermo_modify format 3 %14.8f
thermo_modify format 4 %14.8f
thermo_modify format 5 %14.8f
thermo_modify format 6 %14.8f
thermo_modify format 7 %14.8f
timestep 0.002
thermo 10
run 2000
Neighbor list info ...
update: every = 1 steps, delay = 5 steps, check = yes
max neighbors/atom: 2000, page size: 100000
master list distance cutoff = 5.4
ghost atom cutoff = 5.4
binsize = 2.7, bins = 11 11 11
2 neighbor lists, perpetual/occasional/extra = 2 0 0
(1) pair meam/sw/spline, perpetual
attributes: full, newton on
pair build: full/bin/atomonly
stencil: full/bin/3d
bin: standard
(2) pair meam/sw/spline, perpetual, half/full from (1)
attributes: half, newton on
pair build: halffull/newton
stencil: none
bin: none
Per MPI rank memory allocation (min/avg/max) = 3.882 | 3.882 | 3.882 Mbytes
Step Volume TotEng Press Pxx Pyy Pxz
0 20023.93474888 -4591.26061752 2033.68946971 2021.11445194 1952.17782797 -97.47450759
10 20023.93474888 -4591.06635027 2106.23969322 2152.04799431 2155.92194220 12.68865715
20 20023.93474888 -4591.08410781 1520.06153315 1492.61610264 1497.10285778 106.41609464
30 20023.93474888 -4591.20090599 1491.31281700 1502.41875599 1432.20332178 -220.78939631
40 20023.93474888 -4591.12407583 2061.65437359 2086.56902463 2156.12774891 133.73119636
50 20023.93474888 -4591.07086388 1998.55985680 2023.28426545 1940.19019547 -154.08048062
60 20023.93474888 -4591.17588927 1598.13531474 1534.49237825 1668.01401046 -30.47944201
70 20023.93474888 -4591.14658914 1774.80198893 1761.97777404 1785.46768303 265.88782944
80 20023.93474888 -4591.07344257 2005.07361554 2086.14231294 1947.20619069 -215.28622700
90 20023.93474888 -4591.16235879 1688.39497858 1707.61777360 1644.33608005 -164.72130224
100 20023.93474888 -4591.14061103 1841.94537985 1773.73213126 1872.51475381 270.59501062
110 20023.93474888 -4591.10220075 1929.22145308 1909.87270800 1904.88051163 -225.24314462
120 20023.93474888 -4591.13680660 1781.93134139 1866.38642644 1768.89564107 99.86322623
130 20023.93474888 -4591.14594757 1822.72100705 1800.47495717 1820.60642574 80.95885439
140 20023.93474888 -4591.10390676 1910.20395959 1955.77665062 1995.74598843 -90.83622328
150 20023.93474888 -4591.14245989 1806.86945717 1826.66971108 1792.88598455 109.51618275
160 20023.93474888 -4591.13052367 1788.16506016 1720.21348685 1791.47937216 -21.37756610
170 20023.93474888 -4591.11781009 1807.71365716 1900.29204203 1719.93993616 -188.87504172
180 20023.93474888 -4591.13704844 1743.08721343 1658.19411470 1778.16073808 259.52251154
190 20023.93474888 -4591.13308836 1922.54250327 2098.60870590 1929.55744997 -258.20774060
200 20023.93474888 -4591.11910322 1948.92068139 1792.61227410 1942.76349531 -13.04781205
210 20023.93474888 -4591.13284135 1783.61066563 1820.43796850 1760.07633603 159.07171405
220 20023.93474888 -4591.13715614 1662.49241020 1659.81600936 1681.59150854 -132.96912515
230 20023.93474888 -4591.11129339 1856.01542680 1850.81261755 1867.66185416 52.30767173
240 20023.93474888 -4591.13924088 1891.58063505 1873.70129244 1956.58093826 98.93914776
250 20023.93474888 -4591.13115836 1860.91219630 1879.89822419 1879.31544524 -206.02783594
260 20023.93474888 -4591.12006308 1818.08099684 1941.33545552 1695.61949198 135.96435310
270 20023.93474888 -4591.13331488 1745.21920087 1632.20932864 1841.75237705 -14.79711037
280 20023.93474888 -4591.12668399 1922.27473363 1983.53049663 1801.16867887 -31.89499092
290 20023.93474888 -4591.12976814 1897.55799948 1827.64752799 1980.45982095 2.76502468
300 20023.93474888 -4591.13041107 1825.92142175 1878.68168429 1802.25725197 -38.06898013
310 20023.93474888 -4591.12342070 1743.43519435 1729.85694627 1756.42228046 -60.06468142
320 20023.93474888 -4591.13442022 1763.60998541 1802.84007786 1758.08838840 143.69519620
330 20023.93474888 -4591.12695785 1845.27144767 1808.79851160 1834.73311592 -121.25298963
340 20023.93474888 -4591.12739037 1824.35911264 1832.04065906 1890.80248509 133.62517019
350 20023.93474888 -4591.12837932 1846.72083448 1835.30033595 1798.95928707 4.24639304
360 20023.93474888 -4591.13622705 1815.71663299 1841.77777220 1827.49780217 -143.29464941
370 20023.93474888 -4591.11509215 1875.67484263 1827.27976696 1896.21161847 45.76662873
380 20023.93474888 -4591.13911382 1797.59606691 1812.24811799 1794.04473228 -41.59509792
390 20023.93474888 -4591.13044234 1898.76664850 1956.19730294 1860.25003173 50.92492249
400 20023.93474888 -4591.11980093 1844.92592342 1784.40892834 1906.40469373 43.28606683
410 20023.93474888 -4591.13203164 1712.71494613 1814.06280558 1635.86741674 -103.93631537
420 20023.93474888 -4591.13931019 1733.36385225 1744.49160982 1807.86989588 133.74823990
430 20023.93474888 -4591.11091920 1949.42231060 1909.20892751 1975.13043695 -14.29575994
440 20023.93474888 -4591.13618833 1864.59807598 1877.62852076 1843.27438001 -89.29004851
450 20023.93474888 -4591.14065042 1792.33232906 1768.15519821 1791.97620416 -5.46931032
460 20023.93474888 -4591.11500763 1855.81887789 1911.02702117 1854.11481264 -11.65879123
470 20023.93474888 -4591.12641341 1766.54892333 1681.66409644 1790.72946629 -16.19300593
480 20023.93474888 -4591.14320376 1784.94640413 1837.12258760 1829.45130428 -24.58372083
490 20023.93474888 -4591.12275909 1917.84426215 1874.02051396 1823.93473736 -53.21102808
500 20023.93474888 -4591.11536593 1947.65004536 1984.00927202 1955.20583715 170.72348231
510 20023.93474888 -4591.14946014 1646.92190921 1637.16721605 1721.95260390 0.75910182
520 20023.93474888 -4591.11878765 1731.94108930 1743.76148438 1765.97663216 -57.64792042
530 20023.93474888 -4591.12058050 1866.85423508 1909.03069117 1803.97339119 16.08917224
540 20023.93474888 -4591.14440078 1899.09055097 1869.45536614 1955.63982682 -24.32088390
550 20023.93474888 -4591.12281013 1852.60179253 1888.89598923 1828.87997557 33.36368633
560 20023.93474888 -4591.12596918 1774.97474435 1755.08558684 1723.01020118 87.23634641
570 20023.93474888 -4591.13304645 1873.49764770 1893.06123674 1876.90953167 -195.18190912
580 20023.93474888 -4591.13041940 1893.40369832 1948.39675218 1946.70465437 29.22769962
590 20023.93474888 -4591.12628365 1825.99871929 1778.59925204 1799.29497744 3.08469865
600 20023.93474888 -4591.12623199 1711.14291256 1726.06334645 1756.56328186 20.17045328
610 20023.93474888 -4591.13575822 1762.74383759 1696.53579466 1742.16989186 137.99551512
620 20023.93474888 -4591.11748177 1915.62953629 1922.50709681 1889.71048322 -151.19246541
630 20023.93474888 -4591.13946145 1831.51838075 1853.88531957 1944.94176350 -78.29498078
640 20023.93474888 -4591.12580524 1823.82318701 1846.02546609 1743.64065792 65.64051216
650 20023.93474888 -4591.11948676 1873.78285550 1775.89089801 1906.72223535 -139.90734745
660 20023.93474888 -4591.14305191 1839.42659647 1933.10913722 1792.91114197 95.22053922
670 20023.93474888 -4591.12366236 1774.96754052 1789.81121744 1723.60115478 55.42770410
680 20023.93474888 -4591.12112515 1741.65490764 1742.36094980 1800.06072377 -192.49818667
690 20023.93474888 -4591.13668764 1895.42242504 1903.97215886 1897.27680319 147.64765468
700 20023.93474888 -4591.13154232 1907.73595360 1909.70840176 1899.59355684 -41.88693465
710 20023.93474888 -4591.12123644 1787.17165151 1846.04442558 1856.62285015 14.61013131
720 20023.93474888 -4591.12912228 1773.50711774 1711.48986545 1678.98894392 99.13962644
730 20023.93474888 -4591.13943426 1877.91861157 1809.62732738 1952.21169623 -179.48456876
740 20023.93474888 -4591.11922024 1847.48164813 1916.28361817 1760.80492531 -43.61964522
750 20023.93474888 -4591.12596610 1728.48429245 1815.68288594 1697.85161513 55.12427062
760 20023.93474888 -4591.14243576 1796.32698641 1612.95116168 1889.48842714 -56.19243304
770 20023.93474888 -4591.11566749 1950.43433206 2057.36511752 1888.45827111 128.97571878
780 20023.93474888 -4591.13794531 1856.08214494 1774.55616742 1998.19458473 -130.30085155
790 20023.93474888 -4591.12484960 1705.79355619 1781.11561557 1610.09362743 6.08209071
800 20023.93474888 -4591.13248423 1653.85467554 1641.87803368 1645.29795462 53.02769875
810 20023.93474888 -4591.12053801 1850.72927101 1853.81007899 1934.33578436 -11.41348471
820 20023.93474888 -4591.13568633 2005.01327886 2023.65736202 1948.64345022 -22.95511661
830 20023.93474888 -4591.13348945 1940.46273386 1921.41281592 1947.71907957 -14.69201391
840 20023.93474888 -4591.11607962 1815.62995416 1907.12718388 1802.10585446 -143.02255465
850 20023.93474888 -4591.14111076 1700.83719470 1651.77649527 1634.11260381 100.81708093
860 20023.93474888 -4591.12299798 1784.63349939 1801.31186313 1877.00630923 -28.97604911
870 20023.93474888 -4591.12551010 1837.85662130 1761.53486861 1840.30471001 -52.75496595
880 20023.93474888 -4591.13571795 1820.08693693 1877.16684816 1867.96423182 86.61080127
890 20023.93474888 -4591.12866291 1826.87796103 1839.08169130 1817.17394238 -134.01673514
900 20023.93474888 -4591.12028235 1746.32172050 1741.62288887 1761.74467257 152.25484122
910 20023.93474888 -4591.14179606 1761.97332567 1830.92751090 1713.93524698 -9.10599600
920 20023.93474888 -4591.12106188 1914.68900864 1818.03927415 1943.64134070 -147.61072264
930 20023.93474888 -4591.12848096 1926.62340190 1986.31823801 1928.48168675 91.05693225
940 20023.93474888 -4591.13069876 1761.33037533 1672.68740184 1752.00036085 -89.58641136
950 20023.93474888 -4591.13173687 1805.68203857 1904.16936367 1803.40809345 66.24135736
960 20023.93474888 -4591.11991153 1917.48459209 1923.72305582 1935.83439145 87.27226176
970 20023.93474888 -4591.13868359 1847.33106721 1840.24455972 1893.06308349 -129.01573111
980 20023.93474888 -4591.13181295 1727.55316411 1738.87912907 1668.27059033 59.44259326
990 20023.93474888 -4591.11625584 1786.71812091 1715.85427725 1854.96328384 126.73228092
1000 20023.93474888 -4591.13934315 1826.70687382 1852.65649263 1809.58902755 -174.47060530
1010 20023.93474888 -4591.13095663 1811.18694875 1846.66780622 1799.54031746 82.32118283
1020 20023.93474888 -4591.12183334 1887.55743479 1888.81913424 1892.46209156 -133.57878235
1030 20023.93474888 -4591.13070772 1816.08941967 1795.09854639 1813.60363124 -85.34396177
1040 20023.93474888 -4591.13464400 1793.05553513 1867.58492264 1755.85054655 230.90630163
1050 20023.93474888 -4591.12336443 1737.63082740 1638.33978731 1775.64351248 -218.66770699
1060 20023.93474888 -4591.12391336 1909.02227267 1917.61923360 1929.46998267 201.87082324
1070 20023.93474888 -4591.14276207 1853.77633175 1845.01344377 1926.71448240 7.58141037
1080 20023.93474888 -4591.12033703 1840.89520938 1986.47111954 1764.94655261 -247.98825747
1090 20023.93474888 -4591.12285870 1832.49648001 1766.39647524 1807.79358153 337.75570868
1100 20023.93474888 -4591.14555863 1760.67028787 1709.70075974 1799.92422039 -115.37262627
1110 20023.93474888 -4591.11192008 1900.26741848 1977.75347876 1822.20529111 -155.07728288
1120 20023.93474888 -4591.13385646 1846.80363719 1808.16104869 1966.17497644 225.10841939
1130 20023.93474888 -4591.13677038 1841.68639992 1848.15406996 1742.05105373 -236.03870840
1140 20023.93474888 -4591.11917782 1698.85212076 1683.67420262 1769.66448366 -17.01311110
1150 20023.93474888 -4591.12452665 1784.18127764 1793.37702282 1832.40349926 223.51415711
1160 20023.93474888 -4591.14073576 1851.04085412 1886.26603210 1747.67661478 -243.41304842
1170 20023.93474888 -4591.12852378 1864.81370801 1815.62177095 1968.34473464 56.20720441
1180 20023.93474888 -4591.11147236 1764.74624859 1757.71396067 1739.81644521 145.86370499
1190 20023.93474888 -4591.14727099 1743.23431143 1756.61309537 1783.17306740 -228.37177614
1200 20023.93474888 -4591.12826190 1966.84129537 1984.72539337 1881.61224992 250.19286662
1210 20023.93474888 -4591.12135178 1991.65207643 1967.17238770 2032.30298146 -170.69659769
1220 20023.93474888 -4591.12704074 1798.24767693 1886.54781818 1750.35115144 -51.42237622
1230 20023.93474888 -4591.15251028 1648.42299475 1626.54609762 1707.43237169 201.89424169
1240 20023.93474888 -4591.10437001 1807.54033792 1804.75428684 1800.73969035 -130.77309115
1250 20023.93474888 -4591.12866282 1822.12377428 1924.97526529 1809.30741820 20.43220727
1260 20023.93474888 -4591.15253116 1834.13256135 1775.15312363 1862.92726901 143.80072625
1270 20023.93474888 -4591.11697045 1895.99420213 1890.05548682 1876.70705636 -196.28190118
1280 20023.93474888 -4591.10998558 1810.69685083 1786.90144766 1890.32743580 114.61127078
1290 20023.93474888 -4591.15663369 1683.26225221 1732.91813399 1605.72640055 -56.89297456
1300 20023.93474888 -4591.12644490 1877.89503414 1849.54325292 1892.65946124 -90.18957430
1310 20023.93474888 -4591.10427489 1965.23083403 1891.58965014 2012.51270249 177.72644110
1320 20023.93474888 -4591.15434861 1777.36326273 1897.73365762 1722.00033373 -82.34768718
1330 20023.93474888 -4591.12298907 1836.66913522 1799.70130374 1793.68254013 -61.75151998
1340 20023.93474888 -4591.12490141 1777.80141168 1795.27706143 1895.24485296 166.42735417
1350 20023.93474888 -4591.12378570 1791.10623391 1818.30852833 1798.44218549 -226.55174357
1360 20023.93474888 -4591.14595156 1831.57041599 1836.41493856 1803.22092404 47.63921757
1370 20023.93474888 -4591.12178926 1874.48627007 1830.97360382 1875.01454925 24.21227347
1380 20023.93474888 -4591.11951398 1796.21540344 1815.96845897 1814.42525184 -116.20769836
1390 20023.93474888 -4591.14872688 1781.31452347 1832.31081575 1656.75621082 188.41394605
1400 20023.93474888 -4591.11780318 1969.45961602 1942.83749662 2052.95436774 -155.30340466
1410 20023.93474888 -4591.13042094 1805.38744778 1812.16090834 1841.18785723 -135.61134425
1420 20023.93474888 -4591.13286369 1739.68760936 1659.96693548 1707.24203303 110.27513123
1430 20023.93474888 -4591.13198735 1747.53328395 1806.76726000 1784.09093686 5.21735925
1440 20023.93474888 -4591.11951402 1859.97208154 1781.23741206 1873.95961458 101.92428758
1450 20023.93474888 -4591.13735783 1846.95509332 1932.51431610 1875.78491023 -20.51854956
1460 20023.93474888 -4591.13226567 1823.25742012 1856.67667532 1742.46107569 -236.53527110
1470 20023.93474888 -4591.11753177 1840.40145258 1804.81903258 1927.84741838 204.06984499
1480 20023.93474888 -4591.12988851 1857.83857551 1869.95780410 1816.24608994 47.30748811
1490 20023.93474888 -4591.14097247 1856.07106933 1865.36744675 1821.35003034 -170.29765752
1500 20023.93474888 -4591.11239658 1788.62741104 1806.80467824 1740.17442721 184.92894743
1510 20023.93474888 -4591.12783714 1790.12382236 1762.63806951 1871.28139822 -186.60004317
1520 20023.93474888 -4591.14195717 1821.44183211 1942.11747262 1841.04727513 162.73737184
1530 20023.93474888 -4591.11752486 1893.52056191 1779.18475868 1942.62286196 -36.33494025
1540 20023.93474888 -4591.12184439 1817.26275805 1859.82625327 1763.71144260 -112.75758714
1550 20023.93474888 -4591.13981158 1749.80836038 1700.61859748 1825.01128874 217.38903989
1560 20023.93474888 -4591.12728980 1805.71852411 1871.59756252 1719.68258949 -238.74223976
1570 20023.93474888 -4591.11445788 1888.39024553 1835.20226211 1912.08399927 -215.27224989
1580 20023.93474888 -4591.14252397 1838.41560957 1873.47969145 1837.47624533 354.25680129
1590 20023.93474888 -4591.13218156 1810.87114008 1789.08855052 1828.99123618 -209.15084305
1600 20023.93474888 -4591.10968279 1836.00776639 1825.81027089 1837.34962151 100.90452637
1610 20023.93474888 -4591.14604707 1757.48298096 1809.03232957 1740.69121405 2.74809819
1620 20023.93474888 -4591.12529727 1849.75708598 1814.73147905 1947.60906283 -148.12289096
1630 20023.93474888 -4591.12162235 1786.81944541 1807.60181185 1733.20416838 206.15614063
1640 20023.93474888 -4591.13525115 1749.94510017 1689.93885297 1800.12923385 -51.81620378
1650 20023.93474888 -4591.12880584 1980.51885483 2129.50862093 1891.59140452 -174.84268771
1660 20023.93474888 -4591.12623477 1937.01570743 1858.01901653 2010.43954630 262.44914826
1670 20023.93474888 -4591.13072559 1694.39186347 1719.93995818 1664.78730910 -145.83592220
1680 20023.93474888 -4591.12856494 1668.28855671 1605.96305541 1655.07886827 -142.62923930
1690 20023.93474888 -4591.12284600 1970.77558510 1970.04100693 2023.90407383 345.77356846
1700 20023.93474888 -4591.13613310 1866.78766162 1829.21192148 1874.14168461 -348.93449367
1710 20023.93474888 -4591.12999014 1699.05790295 1794.09077236 1679.36565966 178.31013280
1720 20023.93474888 -4591.11591976 1782.98025612 1700.01516442 1839.71274928 70.34469196
1730 20023.93474888 -4591.14002514 1828.78788640 1977.52189719 1827.54175302 -277.62511918
1740 20023.93474888 -4591.13058733 1798.70721142 1684.56540042 1750.52641931 233.57737288
1750 20023.93474888 -4591.11769219 1851.38818281 1927.22480022 1826.49368852 -71.98649667
1760 20023.93474888 -4591.14007689 1883.09481847 1852.22751222 1980.94397520 -186.99017028
1770 20023.93474888 -4591.12640655 1894.21954462 1854.80842095 1863.10559976 245.84910078
1780 20023.93474888 -4591.12667944 1783.63681589 1763.81183224 1762.03364824 -313.41414175
1790 20023.93474888 -4591.13111090 1787.61153134 1881.28039744 1851.63506346 105.01216221
1800 20023.93474888 -4591.12970750 1803.03035944 1787.16231095 1760.00551047 314.84058979
1810 20023.93474888 -4591.12225161 1812.82894513 1745.83085735 1834.29341515 -340.09732132
1820 20023.93474888 -4591.13716194 1775.41292525 1771.18484944 1813.93798001 70.81021199
1830 20023.93474888 -4591.12268274 1837.06086954 1854.30962385 1844.39144552 145.53217437
1840 20023.93474888 -4591.12375023 1837.54812559 1877.01563366 1835.09263974 -272.38620552
1850 20023.93474888 -4591.14592434 1799.83851836 1722.86830853 1788.44737857 224.62763516
1860 20023.93474888 -4591.11203857 1905.18247850 1950.95536684 1931.86453236 -124.44793867
1870 20023.93474888 -4591.13265210 1806.29161872 1787.78341130 1766.71844421 -34.60592395
1880 20023.93474888 -4591.14209985 1740.88195157 1752.31650148 1773.74624207 343.80423723
1890 20023.93474888 -4591.11622075 1861.70663705 1810.81638169 1911.13160086 -309.99090581
1900 20023.93474888 -4591.12680903 1858.70135891 2003.32077130 1814.47948340 26.70054215
1910 20023.93474888 -4591.14366548 1806.10434545 1792.54775377 1864.38160004 301.24438764
1920 20023.93474888 -4591.11781857 1833.48848596 1766.77497003 1815.64080638 -293.06438183
1930 20023.93474888 -4591.12285278 1839.11335622 1929.28055650 1841.52147596 59.60052069
1940 20023.93474888 -4591.14018804 1796.22184540 1744.26853225 1746.83391971 40.37326649
1950 20023.93474888 -4591.12901254 1816.28164897 1873.15646355 1849.53951502 -206.15332558
1960 20023.93474888 -4591.10959346 1829.95888178 1759.19881131 1818.96147638 140.43862743
1970 20023.93474888 -4591.15041597 1695.66220939 1759.10227856 1713.31191846 1.48998705
1980 20023.93474888 -4591.12373926 1839.11714441 1819.64176487 1799.65559207 -171.07051582
1990 20023.93474888 -4591.11065302 1930.61206830 1898.47853948 1985.20466055 305.47151137
2000 20023.93474888 -4591.15175708 1707.09302769 1754.70782606 1717.76389055 -259.68475322
Loop time of 14.4074 on 1 procs for 2000 steps with 1000 atoms
Performance: 23.988 ns/day, 1.001 hours/ns, 138.817 timesteps/s, 138.817 katom-step/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 | 14.354 | 14.354 | 14.354 | 0.0 | 99.63
Neigh | 0 | 0 | 0 | 0.0 | 0.00
Comm | 0.017188 | 0.017188 | 0.017188 | 0.0 | 0.12
Output | 0.0050332 | 0.0050332 | 0.0050332 | 0.0 | 0.03
Modify | 0.021505 | 0.021505 | 0.021505 | 0.0 | 0.15
Other | | 0.009614 | | | 0.07
Nlocal: 1000 ave 1000 max 1000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost: 1470 ave 1470 max 1470 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs: 14000 ave 14000 max 14000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs: 28000 ave 28000 max 28000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Total # of neighbors = 28000
Ave neighs/atom = 28
Neighbor list builds = 0
Dangerous builds = 0
Total wall time: 0:00:14

304
examples/PACKAGES/meam_sw_spline/Si/log.17Dec2022.energy_conservation.meam.sw.g++.4 Normal file
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@ -0,0 +1,304 @@
LAMMPS (3 Nov 2022)
OMP_NUM_THREADS environment is not set. Defaulting to 1 thread. (src/comm.cpp:98)
using 1 OpenMP thread(s) per MPI task
# bulk Si lattice
variable x index 1
variable y index 1
variable z index 1
units metal
atom_style atomic
atom_style atomic
lattice diamond 5.431
Lattice spacing in x,y,z = 5.431 5.431 5.431
region box block 0 5 0 5 0 5
boundary p p p
create_box 1 box
Created orthogonal box = (0 0 0) to (27.155 27.155 27.155)
1 by 2 by 2 MPI processor grid
create_atoms 1 box
Created 1000 atoms
using lattice units in orthogonal box = (0 0 0) to (27.155 27.155 27.155)
create_atoms CPU = 0.000 seconds
pair_style meam/sw/spline
pair_coeff * * Si.b.meam.sw.spline Si
Reading meam/sw/spline potential file Si.b.meam.sw.spline with DATE: 2012-10-26
mass * 28.085
velocity all create 300.0 376847 loop geom
neighbor 1.0 bin
neigh_modify every 1 delay 5 check yes
fix 1 all nve
thermo 1
thermo_style custom step vol etotal press pxx pyy pxz
thermo_modify format 2 %14.8f
thermo_modify format 3 %14.8f
thermo_modify format 4 %14.8f
thermo_modify format 5 %14.8f
thermo_modify format 6 %14.8f
thermo_modify format 7 %14.8f
timestep 0.002
thermo 10
run 2000
Neighbor list info ...
update: every = 1 steps, delay = 5 steps, check = yes
max neighbors/atom: 2000, page size: 100000
master list distance cutoff = 5.4
ghost atom cutoff = 5.4
binsize = 2.7, bins = 11 11 11
2 neighbor lists, perpetual/occasional/extra = 2 0 0
(1) pair meam/sw/spline, perpetual
attributes: full, newton on
pair build: full/bin/atomonly
stencil: full/bin/3d
bin: standard
(2) pair meam/sw/spline, perpetual, half/full from (1)
attributes: half, newton on
pair build: halffull/newton
stencil: none
bin: none
Per MPI rank memory allocation (min/avg/max) = 3.844 | 3.844 | 3.844 Mbytes
Step Volume TotEng Press Pxx Pyy Pxz
0 20023.93474888 -4591.26061752 2033.68946971 2021.11445194 1952.17782797 -97.47450759
10 20023.93474888 -4591.06635027 2106.23969322 2152.04799431 2155.92194220 12.68865715
20 20023.93474888 -4591.08410781 1520.06153315 1492.61610264 1497.10285778 106.41609464
30 20023.93474888 -4591.20090599 1491.31281700 1502.41875599 1432.20332178 -220.78939631
40 20023.93474888 -4591.12407583 2061.65437359 2086.56902463 2156.12774891 133.73119636
50 20023.93474888 -4591.07086388 1998.55985680 2023.28426545 1940.19019547 -154.08048062
60 20023.93474888 -4591.17588927 1598.13531474 1534.49237825 1668.01401046 -30.47944201
70 20023.93474888 -4591.14658914 1774.80198893 1761.97777404 1785.46768303 265.88782944
80 20023.93474888 -4591.07344257 2005.07361554 2086.14231294 1947.20619069 -215.28622700
90 20023.93474888 -4591.16235879 1688.39497858 1707.61777360 1644.33608005 -164.72130224
100 20023.93474888 -4591.14061103 1841.94537985 1773.73213126 1872.51475381 270.59501062
110 20023.93474888 -4591.10220075 1929.22145308 1909.87270800 1904.88051163 -225.24314462
120 20023.93474888 -4591.13680660 1781.93134139 1866.38642644 1768.89564107 99.86322623
130 20023.93474888 -4591.14594757 1822.72100705 1800.47495717 1820.60642574 80.95885439
140 20023.93474888 -4591.10390676 1910.20395959 1955.77665062 1995.74598843 -90.83622328
150 20023.93474888 -4591.14245989 1806.86945717 1826.66971108 1792.88598455 109.51618275
160 20023.93474888 -4591.13052367 1788.16506016 1720.21348685 1791.47937216 -21.37756610
170 20023.93474888 -4591.11781009 1807.71365716 1900.29204203 1719.93993616 -188.87504172
180 20023.93474888 -4591.13704844 1743.08721343 1658.19411470 1778.16073808 259.52251154
190 20023.93474888 -4591.13308836 1922.54250327 2098.60870590 1929.55744997 -258.20774060
200 20023.93474888 -4591.11910322 1948.92068139 1792.61227410 1942.76349531 -13.04781205
210 20023.93474888 -4591.13284135 1783.61066563 1820.43796850 1760.07633603 159.07171405
220 20023.93474888 -4591.13715614 1662.49241020 1659.81600936 1681.59150854 -132.96912515
230 20023.93474888 -4591.11129339 1856.01542680 1850.81261755 1867.66185416 52.30767173
240 20023.93474888 -4591.13924088 1891.58063505 1873.70129244 1956.58093826 98.93914776
250 20023.93474888 -4591.13115836 1860.91219630 1879.89822419 1879.31544524 -206.02783594
260 20023.93474888 -4591.12006308 1818.08099684 1941.33545552 1695.61949198 135.96435310
270 20023.93474888 -4591.13331488 1745.21920087 1632.20932864 1841.75237705 -14.79711037
280 20023.93474888 -4591.12668399 1922.27473363 1983.53049663 1801.16867887 -31.89499092
290 20023.93474888 -4591.12976814 1897.55799948 1827.64752799 1980.45982095 2.76502468
300 20023.93474888 -4591.13041107 1825.92142175 1878.68168429 1802.25725197 -38.06898013
310 20023.93474888 -4591.12342070 1743.43519435 1729.85694627 1756.42228046 -60.06468142
320 20023.93474888 -4591.13442022 1763.60998541 1802.84007786 1758.08838840 143.69519620
330 20023.93474888 -4591.12695785 1845.27144767 1808.79851160 1834.73311592 -121.25298963
340 20023.93474888 -4591.12739037 1824.35911264 1832.04065906 1890.80248509 133.62517019
350 20023.93474888 -4591.12837932 1846.72083448 1835.30033595 1798.95928707 4.24639304
360 20023.93474888 -4591.13622705 1815.71663299 1841.77777220 1827.49780217 -143.29464941
370 20023.93474888 -4591.11509215 1875.67484263 1827.27976696 1896.21161847 45.76662873
380 20023.93474888 -4591.13911382 1797.59606691 1812.24811799 1794.04473228 -41.59509792
390 20023.93474888 -4591.13044234 1898.76664850 1956.19730294 1860.25003173 50.92492249
400 20023.93474888 -4591.11980093 1844.92592342 1784.40892834 1906.40469373 43.28606684
410 20023.93474888 -4591.13203164 1712.71494613 1814.06280558 1635.86741674 -103.93631537
420 20023.93474888 -4591.13931019 1733.36385225 1744.49160982 1807.86989588 133.74823990
430 20023.93474888 -4591.11091920 1949.42231060 1909.20892751 1975.13043695 -14.29575994
440 20023.93474888 -4591.13618833 1864.59807598 1877.62852076 1843.27438001 -89.29004851
450 20023.93474888 -4591.14065042 1792.33232906 1768.15519821 1791.97620416 -5.46931032
460 20023.93474888 -4591.11500763 1855.81887789 1911.02702117 1854.11481264 -11.65879123
470 20023.93474888 -4591.12641341 1766.54892333 1681.66409644 1790.72946629 -16.19300593
480 20023.93474888 -4591.14320376 1784.94640413 1837.12258760 1829.45130428 -24.58372083
490 20023.93474888 -4591.12275909 1917.84426215 1874.02051396 1823.93473736 -53.21102808
500 20023.93474888 -4591.11536593 1947.65004536 1984.00927202 1955.20583715 170.72348231
510 20023.93474888 -4591.14946014 1646.92190921 1637.16721605 1721.95260390 0.75910182
520 20023.93474888 -4591.11878765 1731.94108930 1743.76148438 1765.97663216 -57.64792043
530 20023.93474888 -4591.12058050 1866.85423508 1909.03069117 1803.97339119 16.08917224
540 20023.93474888 -4591.14440078 1899.09055097 1869.45536614 1955.63982682 -24.32088390
550 20023.93474888 -4591.12281013 1852.60179253 1888.89598923 1828.87997557 33.36368633
560 20023.93474888 -4591.12596918 1774.97474435 1755.08558684 1723.01020118 87.23634641
570 20023.93474888 -4591.13304645 1873.49764770 1893.06123674 1876.90953167 -195.18190912
580 20023.93474888 -4591.13041940 1893.40369832 1948.39675218 1946.70465437 29.22769962
590 20023.93474888 -4591.12628365 1825.99871929 1778.59925204 1799.29497744 3.08469865
600 20023.93474888 -4591.12623199 1711.14291256 1726.06334645 1756.56328186 20.17045328
610 20023.93474888 -4591.13575822 1762.74383759 1696.53579466 1742.16989186 137.99551512
620 20023.93474888 -4591.11748177 1915.62953629 1922.50709681 1889.71048322 -151.19246541
630 20023.93474888 -4591.13946145 1831.51838075 1853.88531957 1944.94176350 -78.29498078
640 20023.93474888 -4591.12580524 1823.82318701 1846.02546609 1743.64065792 65.64051216
650 20023.93474888 -4591.11948676 1873.78285550 1775.89089801 1906.72223535 -139.90734745
660 20023.93474888 -4591.14305191 1839.42659647 1933.10913722 1792.91114197 95.22053922
670 20023.93474888 -4591.12366236 1774.96754052 1789.81121744 1723.60115478 55.42770410
680 20023.93474888 -4591.12112515 1741.65490764 1742.36094980 1800.06072377 -192.49818667
690 20023.93474888 -4591.13668764 1895.42242504 1903.97215886 1897.27680319 147.64765468
700 20023.93474888 -4591.13154232 1907.73595360 1909.70840176 1899.59355684 -41.88693465
710 20023.93474888 -4591.12123644 1787.17165151 1846.04442558 1856.62285015 14.61013131
720 20023.93474888 -4591.12912228 1773.50711774 1711.48986545 1678.98894392 99.13962644
730 20023.93474888 -4591.13943426 1877.91861157 1809.62732738 1952.21169623 -179.48456876
740 20023.93474888 -4591.11922024 1847.48164813 1916.28361817 1760.80492531 -43.61964522
750 20023.93474888 -4591.12596610 1728.48429245 1815.68288594 1697.85161513 55.12427062
760 20023.93474888 -4591.14243576 1796.32698641 1612.95116168 1889.48842714 -56.19243304
770 20023.93474888 -4591.11566749 1950.43433206 2057.36511752 1888.45827111 128.97571878
780 20023.93474888 -4591.13794531 1856.08214494 1774.55616742 1998.19458473 -130.30085155
790 20023.93474888 -4591.12484960 1705.79355619 1781.11561557 1610.09362743 6.08209071
800 20023.93474888 -4591.13248423 1653.85467554 1641.87803368 1645.29795462 53.02769875
810 20023.93474888 -4591.12053801 1850.72927101 1853.81007899 1934.33578436 -11.41348471
820 20023.93474888 -4591.13568633 2005.01327886 2023.65736202 1948.64345022 -22.95511661
830 20023.93474888 -4591.13348945 1940.46273386 1921.41281592 1947.71907956 -14.69201391
840 20023.93474888 -4591.11607962 1815.62995416 1907.12718388 1802.10585446 -143.02255465
850 20023.93474888 -4591.14111076 1700.83719470 1651.77649527 1634.11260381 100.81708093
860 20023.93474888 -4591.12299798 1784.63349939 1801.31186313 1877.00630923 -28.97604911
870 20023.93474888 -4591.12551010 1837.85662130 1761.53486861 1840.30471001 -52.75496595
880 20023.93474888 -4591.13571795 1820.08693693 1877.16684816 1867.96423182 86.61080127
890 20023.93474888 -4591.12866291 1826.87796103 1839.08169130 1817.17394238 -134.01673514
900 20023.93474888 -4591.12028235 1746.32172050 1741.62288887 1761.74467257 152.25484122
910 20023.93474888 -4591.14179606 1761.97332567 1830.92751090 1713.93524698 -9.10599599
920 20023.93474888 -4591.12106188 1914.68900864 1818.03927415 1943.64134070 -147.61072264
930 20023.93474888 -4591.12848096 1926.62340190 1986.31823801 1928.48168675 91.05693225
940 20023.93474888 -4591.13069876 1761.33037533 1672.68740184 1752.00036085 -89.58641136
950 20023.93474888 -4591.13173687 1805.68203857 1904.16936367 1803.40809345 66.24135736
960 20023.93474888 -4591.11991153 1917.48459209 1923.72305582 1935.83439145 87.27226176
970 20023.93474888 -4591.13868359 1847.33106721 1840.24455972 1893.06308349 -129.01573111
980 20023.93474888 -4591.13181295 1727.55316411 1738.87912907 1668.27059033 59.44259326
990 20023.93474888 -4591.11625584 1786.71812091 1715.85427725 1854.96328384 126.73228092
1000 20023.93474888 -4591.13934315 1826.70687382 1852.65649263 1809.58902755 -174.47060530
1010 20023.93474888 -4591.13095663 1811.18694875 1846.66780622 1799.54031746 82.32118283
1020 20023.93474888 -4591.12183334 1887.55743479 1888.81913424 1892.46209156 -133.57878235
1030 20023.93474888 -4591.13070772 1816.08941967 1795.09854639 1813.60363124 -85.34396177
1040 20023.93474888 -4591.13464400 1793.05553513 1867.58492264 1755.85054655 230.90630163
1050 20023.93474888 -4591.12336443 1737.63082740 1638.33978731 1775.64351248 -218.66770699
1060 20023.93474888 -4591.12391336 1909.02227267 1917.61923360 1929.46998267 201.87082324
1070 20023.93474888 -4591.14276207 1853.77633175 1845.01344377 1926.71448240 7.58141037
1080 20023.93474888 -4591.12033703 1840.89520938 1986.47111954 1764.94655261 -247.98825747
1090 20023.93474888 -4591.12285870 1832.49648001 1766.39647524 1807.79358153 337.75570868
1100 20023.93474888 -4591.14555863 1760.67028787 1709.70075974 1799.92422039 -115.37262627
1110 20023.93474888 -4591.11192008 1900.26741848 1977.75347876 1822.20529111 -155.07728288
1120 20023.93474888 -4591.13385646 1846.80363719 1808.16104869 1966.17497644 225.10841939
1130 20023.93474888 -4591.13677038 1841.68639992 1848.15406996 1742.05105373 -236.03870840
1140 20023.93474888 -4591.11917782 1698.85212076 1683.67420262 1769.66448366 -17.01311110
1150 20023.93474888 -4591.12452665 1784.18127764 1793.37702282 1832.40349926 223.51415711
1160 20023.93474888 -4591.14073576 1851.04085412 1886.26603210 1747.67661478 -243.41304842
1170 20023.93474888 -4591.12852378 1864.81370801 1815.62177095 1968.34473464 56.20720441
1180 20023.93474888 -4591.11147236 1764.74624859 1757.71396067 1739.81644521 145.86370499
1190 20023.93474888 -4591.14727099 1743.23431143 1756.61309537 1783.17306740 -228.37177614
1200 20023.93474888 -4591.12826190 1966.84129537 1984.72539337 1881.61224992 250.19286662
1210 20023.93474888 -4591.12135178 1991.65207643 1967.17238770 2032.30298146 -170.69659769
1220 20023.93474888 -4591.12704074 1798.24767693 1886.54781818 1750.35115144 -51.42237623
1230 20023.93474888 -4591.15251028 1648.42299475 1626.54609762 1707.43237169 201.89424169
1240 20023.93474888 -4591.10437001 1807.54033792 1804.75428684 1800.73969035 -130.77309115
1250 20023.93474888 -4591.12866282 1822.12377428 1924.97526529 1809.30741820 20.43220727
1260 20023.93474888 -4591.15253116 1834.13256135 1775.15312363 1862.92726901 143.80072625
1270 20023.93474888 -4591.11697045 1895.99420213 1890.05548682 1876.70705636 -196.28190118
1280 20023.93474888 -4591.10998558 1810.69685083 1786.90144766 1890.32743580 114.61127078
1290 20023.93474888 -4591.15663369 1683.26225221 1732.91813399 1605.72640055 -56.89297456
1300 20023.93474888 -4591.12644490 1877.89503414 1849.54325292 1892.65946124 -90.18957430
1310 20023.93474888 -4591.10427489 1965.23083403 1891.58965014 2012.51270249 177.72644110
1320 20023.93474888 -4591.15434861 1777.36326273 1897.73365762 1722.00033373 -82.34768718
1330 20023.93474888 -4591.12298907 1836.66913522 1799.70130374 1793.68254013 -61.75151998
1340 20023.93474888 -4591.12490141 1777.80141168 1795.27706143 1895.24485296 166.42735417
1350 20023.93474888 -4591.12378570 1791.10623391 1818.30852832 1798.44218549 -226.55174357
1360 20023.93474888 -4591.14595156 1831.57041599 1836.41493856 1803.22092404 47.63921757
1370 20023.93474888 -4591.12178926 1874.48627007 1830.97360382 1875.01454925 24.21227347
1380 20023.93474888 -4591.11951398 1796.21540344 1815.96845897 1814.42525184 -116.20769836
1390 20023.93474888 -4591.14872688 1781.31452346 1832.31081575 1656.75621082 188.41394605
1400 20023.93474888 -4591.11780318 1969.45961602 1942.83749662 2052.95436774 -155.30340466
1410 20023.93474888 -4591.13042094 1805.38744778 1812.16090834 1841.18785723 -135.61134425
1420 20023.93474888 -4591.13286369 1739.68760936 1659.96693548 1707.24203303 110.27513123
1430 20023.93474888 -4591.13198735 1747.53328395 1806.76726000 1784.09093686 5.21735925
1440 20023.93474888 -4591.11951402 1859.97208154 1781.23741206 1873.95961458 101.92428758
1450 20023.93474888 -4591.13735783 1846.95509332 1932.51431610 1875.78491023 -20.51854956
1460 20023.93474888 -4591.13226567 1823.25742012 1856.67667532 1742.46107569 -236.53527110
1470 20023.93474888 -4591.11753177 1840.40145258 1804.81903258 1927.84741838 204.06984499
1480 20023.93474888 -4591.12988851 1857.83857551 1869.95780410 1816.24608994 47.30748811
1490 20023.93474888 -4591.14097247 1856.07106933 1865.36744675 1821.35003034 -170.29765752
1500 20023.93474888 -4591.11239658 1788.62741104 1806.80467824 1740.17442721 184.92894743
1510 20023.93474888 -4591.12783714 1790.12382236 1762.63806951 1871.28139822 -186.60004317
1520 20023.93474888 -4591.14195717 1821.44183211 1942.11747262 1841.04727513 162.73737184
1530 20023.93474888 -4591.11752486 1893.52056191 1779.18475868 1942.62286196 -36.33494025
1540 20023.93474888 -4591.12184439 1817.26275805 1859.82625327 1763.71144260 -112.75758714
1550 20023.93474888 -4591.13981158 1749.80836038 1700.61859748 1825.01128874 217.38903988
1560 20023.93474888 -4591.12728980 1805.71852411 1871.59756252 1719.68258949 -238.74223976
1570 20023.93474888 -4591.11445788 1888.39024553 1835.20226211 1912.08399927 -215.27224989
1580 20023.93474888 -4591.14252397 1838.41560957 1873.47969145 1837.47624533 354.25680129
1590 20023.93474888 -4591.13218156 1810.87114008 1789.08855052 1828.99123618 -209.15084305
1600 20023.93474888 -4591.10968279 1836.00776639 1825.81027089 1837.34962151 100.90452637
1610 20023.93474888 -4591.14604707 1757.48298096 1809.03232957 1740.69121405 2.74809819
1620 20023.93474888 -4591.12529727 1849.75708598 1814.73147905 1947.60906283 -148.12289096
1630 20023.93474888 -4591.12162235 1786.81944541 1807.60181185 1733.20416838 206.15614063
1640 20023.93474888 -4591.13525115 1749.94510017 1689.93885297 1800.12923385 -51.81620378
1650 20023.93474888 -4591.12880584 1980.51885483 2129.50862093 1891.59140452 -174.84268771
1660 20023.93474888 -4591.12623477 1937.01570743 1858.01901653 2010.43954630 262.44914826
1670 20023.93474888 -4591.13072559 1694.39186347 1719.93995818 1664.78730910 -145.83592220
1680 20023.93474888 -4591.12856494 1668.28855671 1605.96305541 1655.07886827 -142.62923930
1690 20023.93474888 -4591.12284600 1970.77558510 1970.04100693 2023.90407383 345.77356846
1700 20023.93474888 -4591.13613310 1866.78766162 1829.21192148 1874.14168461 -348.93449367
1710 20023.93474888 -4591.12999014 1699.05790295 1794.09077236 1679.36565966 178.31013280
1720 20023.93474888 -4591.11591976 1782.98025612 1700.01516442 1839.71274928 70.34469196
1730 20023.93474888 -4591.14002514 1828.78788640 1977.52189719 1827.54175302 -277.62511918
1740 20023.93474888 -4591.13058733 1798.70721142 1684.56540042 1750.52641931 233.57737288
1750 20023.93474888 -4591.11769219 1851.38818281 1927.22480022 1826.49368852 -71.98649667
1760 20023.93474888 -4591.14007689 1883.09481847 1852.22751222 1980.94397520 -186.99017028
1770 20023.93474888 -4591.12640655 1894.21954462 1854.80842095 1863.10559976 245.84910078
1780 20023.93474888 -4591.12667944 1783.63681589 1763.81183224 1762.03364824 -313.41414175
1790 20023.93474888 -4591.13111090 1787.61153134 1881.28039744 1851.63506346 105.01216221
1800 20023.93474888 -4591.12970750 1803.03035944 1787.16231095 1760.00551047 314.84058979
1810 20023.93474888 -4591.12225161 1812.82894513 1745.83085735 1834.29341515 -340.09732132
1820 20023.93474888 -4591.13716194 1775.41292525 1771.18484944 1813.93798001 70.81021199
1830 20023.93474888 -4591.12268274 1837.06086954 1854.30962384 1844.39144552 145.53217438
1840 20023.93474888 -4591.12375023 1837.54812558 1877.01563366 1835.09263974 -272.38620552
1850 20023.93474888 -4591.14592434 1799.83851836 1722.86830853 1788.44737857 224.62763516
1860 20023.93474888 -4591.11203857 1905.18247850 1950.95536684 1931.86453236 -124.44793867
1870 20023.93474888 -4591.13265210 1806.29161872 1787.78341130 1766.71844421 -34.60592396
1880 20023.93474888 -4591.14209985 1740.88195157 1752.31650148 1773.74624207 343.80423723
1890 20023.93474888 -4591.11622075 1861.70663705 1810.81638169 1911.13160086 -309.99090581
1900 20023.93474888 -4591.12680903 1858.70135891 2003.32077130 1814.47948340 26.70054215
1910 20023.93474888 -4591.14366548 1806.10434545 1792.54775377 1864.38160004 301.24438764
1920 20023.93474888 -4591.11781857 1833.48848596 1766.77497003 1815.64080638 -293.06438183
1930 20023.93474888 -4591.12285278 1839.11335622 1929.28055650 1841.52147596 59.60052069
1940 20023.93474888 -4591.14018804 1796.22184540 1744.26853225 1746.83391971 40.37326649
1950 20023.93474888 -4591.12901254 1816.28164897 1873.15646355 1849.53951502 -206.15332558
1960 20023.93474888 -4591.10959346 1829.95888177 1759.19881131 1818.96147637 140.43862743
1970 20023.93474888 -4591.15041597 1695.66220939 1759.10227856 1713.31191846 1.48998705
1980 20023.93474888 -4591.12373926 1839.11714441 1819.64176487 1799.65559207 -171.07051582
1990 20023.93474888 -4591.11065302 1930.61206830 1898.47853948 1985.20466055 305.47151137
2000 20023.93474888 -4591.15175708 1707.09302769 1754.70782606 1717.76389055 -259.68475322
Loop time of 3.74224 on 4 procs for 2000 steps with 1000 atoms
Performance: 92.351 ns/day, 0.260 hours/ns, 534.439 timesteps/s, 534.439 katom-step/s
99.5% CPU use with 4 MPI tasks x 1 OpenMP threads
MPI task timing breakdown:
Section | min time | avg time | max time |%varavg| %total
---------------------------------------------------------------
Pair | 3.6818 | 3.6824 | 3.683 | 0.0 | 98.40
Neigh | 0 | 0 | 0 | 0.0 | 0.00
Comm | 0.035276 | 0.035759 | 0.036375 | 0.2 | 0.96
Output | 0.0048602 | 0.0051628 | 0.0059413 | 0.6 | 0.14
Modify | 0.00711 | 0.00726 | 0.0074246 | 0.1 | 0.19
Other | | 0.01162 | | | 0.31
Nlocal: 250 ave 250 max 250 min
Histogram: 4 0 0 0 0 0 0 0 0 0
Nghost: 733 ave 733 max 733 min
Histogram: 4 0 0 0 0 0 0 0 0 0
Neighs: 3500 ave 3500 max 3500 min
Histogram: 4 0 0 0 0 0 0 0 0 0
FullNghs: 7000 ave 7000 max 7000 min
Histogram: 4 0 0 0 0 0 0 0 0 0
Total # of neighbors = 28000
Ave neighs/atom = 28
Neighbor list builds = 0
Dangerous builds = 0
Total wall time: 0:00:03

100
examples/PACKAGES/meam_sw_spline/Si/log.17Dec2022.fcc.g++.1 Normal file
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@ -0,0 +1,100 @@
LAMMPS (3 Nov 2022)
OMP_NUM_THREADS environment is not set. Defaulting to 1 thread. (src/comm.cpp:98)
using 1 OpenMP thread(s) per MPI task
# Si fcc phase
units metal
boundary p p p
atom_style atomic
lattice fcc 4.147
Lattice spacing in x,y,z = 4.147 4.147 4.147
region box block 0 1 0 1 0 1
create_box 1 box
Created orthogonal box = (0 0 0) to (4.147 4.147 4.147)
1 by 1 by 1 MPI processor grid
create_atoms 1 box
Created 4 atoms
using lattice units in orthogonal box = (0 0 0) to (4.147 4.147 4.147)
create_atoms CPU = 0.000 seconds
pair_style meam/sw/spline
pair_coeff * * Si.b.meam.sw.spline Si
Reading meam/sw/spline potential file Si.b.meam.sw.spline with DATE: 2012-10-26
mass * 28.085
variable cohesive_energy equal pe/atoms
variable atmVol equal vol/atoms
variable aLatt equal (4*vol/atoms)^0.3333333333
run 0
WARNING: No fixes with time integration, atoms won't move (src/verlet.cpp:60)
Neighbor list info ...
update: every = 1 steps, delay = 0 steps, check = yes
max neighbors/atom: 2000, page size: 100000
master list distance cutoff = 6.4
ghost atom cutoff = 6.4
binsize = 3.2, bins = 2 2 2
2 neighbor lists, perpetual/occasional/extra = 2 0 0
(1) pair meam/sw/spline, perpetual
attributes: full, newton on
pair build: full/bin/atomonly
stencil: full/bin/3d
bin: standard
(2) pair meam/sw/spline, perpetual, half/full from (1)
attributes: half, newton on
pair build: halffull/newton
stencil: none
bin: none
Per MPI rank memory allocation (min/avg/max) = 3.715 | 3.715 | 3.715 Mbytes
Step Temp E_pair E_mol TotEng Press
0 0 -17.15065 0 -17.15065 -53071.74
Loop time of 1.463e-06 on 1 procs for 0 steps with 4 atoms
136.7% CPU use with 1 MPI tasks x 1 OpenMP threads
MPI task timing breakdown:
Section | min time | avg time | max time |%varavg| %total
---------------------------------------------------------------
Pair | 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 | | 1.463e-06 | | |100.00
Nlocal: 4 ave 4 max 4 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost: 360 ave 360 max 360 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs: 108 ave 108 max 108 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs: 216 ave 216 max 216 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Total # of neighbors = 216
Ave neighs/atom = 54
Neighbor list builds = 0
Dangerous builds = 0
print "===================================================="
====================================================
print "Calculated cohesive energy: ${cohesive_energy} eV/atom"
Calculated cohesive energy: -4.28766254199965 eV/atom
print "Reference cohesive energy: -4.288 eV/atom"
Reference cohesive energy: -4.288 eV/atom
print "Atomic volume ${atmVol} A^3"
Atomic volume 17.82962113075 A^3
print "Lattice constant ${aLatt} A"
Lattice constant 4.14699999941014 A
print "Reference lattice constant 4.147 A"
Reference lattice constant 4.147 A
print "===================================================="
====================================================
#dump 1 all custom 1 fcc.dump id type x y z fx fy fz
#run 0
Total wall time: 0:00:00

100
examples/PACKAGES/meam_sw_spline/Si/log.17Dec2022.fcc.g++.4 Normal file
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@ -0,0 +1,100 @@
LAMMPS (3 Nov 2022)
OMP_NUM_THREADS environment is not set. Defaulting to 1 thread. (src/comm.cpp:98)
using 1 OpenMP thread(s) per MPI task
# Si fcc phase
units metal
boundary p p p
atom_style atomic
lattice fcc 4.147
Lattice spacing in x,y,z = 4.147 4.147 4.147
region box block 0 1 0 1 0 1
create_box 1 box
Created orthogonal box = (0 0 0) to (4.147 4.147 4.147)
1 by 2 by 2 MPI processor grid
create_atoms 1 box
Created 4 atoms
using lattice units in orthogonal box = (0 0 0) to (4.147 4.147 4.147)
create_atoms CPU = 0.000 seconds
pair_style meam/sw/spline
pair_coeff * * Si.b.meam.sw.spline Si
Reading meam/sw/spline potential file Si.b.meam.sw.spline with DATE: 2012-10-26
mass * 28.085
variable cohesive_energy equal pe/atoms
variable atmVol equal vol/atoms
variable aLatt equal (4*vol/atoms)^0.3333333333
run 0
WARNING: No fixes with time integration, atoms won't move (src/verlet.cpp:60)
Neighbor list info ...
update: every = 1 steps, delay = 0 steps, check = yes
max neighbors/atom: 2000, page size: 100000
master list distance cutoff = 6.4
ghost atom cutoff = 6.4
binsize = 3.2, bins = 2 2 2
2 neighbor lists, perpetual/occasional/extra = 2 0 0
(1) pair meam/sw/spline, perpetual
attributes: full, newton on
pair build: full/bin/atomonly
stencil: full/bin/3d
bin: standard
(2) pair meam/sw/spline, perpetual, half/full from (1)
attributes: half, newton on
pair build: halffull/newton
stencil: none
bin: none
Per MPI rank memory allocation (min/avg/max) = 3.746 | 3.746 | 3.746 Mbytes
Step Temp E_pair E_mol TotEng Press
0 0 -17.15065 0 -17.15065 -53071.74
Loop time of 3.73975e-06 on 4 procs for 0 steps with 4 atoms
86.9% CPU use with 4 MPI tasks x 1 OpenMP threads
MPI task timing breakdown:
Section | min time | avg time | max time |%varavg| %total
---------------------------------------------------------------
Pair | 0 | 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 | | 3.74e-06 | | |100.00
Nlocal: 1 ave 1 max 1 min
Histogram: 4 0 0 0 0 0 0 0 0 0
Nghost: 287 ave 287 max 287 min
Histogram: 4 0 0 0 0 0 0 0 0 0
Neighs: 27 ave 27 max 27 min
Histogram: 4 0 0 0 0 0 0 0 0 0
FullNghs: 54 ave 54 max 54 min
Histogram: 4 0 0 0 0 0 0 0 0 0
Total # of neighbors = 216
Ave neighs/atom = 54
Neighbor list builds = 0
Dangerous builds = 0
print "===================================================="
====================================================
print "Calculated cohesive energy: ${cohesive_energy} eV/atom"
Calculated cohesive energy: -4.28766254199965 eV/atom
print "Reference cohesive energy: -4.288 eV/atom"
Reference cohesive energy: -4.288 eV/atom
print "Atomic volume ${atmVol} A^3"
Atomic volume 17.82962113075 A^3
print "Lattice constant ${aLatt} A"
Lattice constant 4.14699999941014 A
print "Reference lattice constant 4.147 A"
Reference lattice constant 4.147 A
print "===================================================="
====================================================
#dump 1 all custom 1 fcc.dump id type x y z fx fy fz
#run 0
Total wall time: 0:00:00

563
examples/PACKAGES/meam_sw_spline/Si/log.17Dec2022.fcc_relax.g++.1 Normal file
View File

@ -0,0 +1,563 @@
LAMMPS (3 Nov 2022)
OMP_NUM_THREADS environment is not set. Defaulting to 1 thread. (src/comm.cpp:98)
using 1 OpenMP thread(s) per MPI task
# Si fcc phase
units metal
boundary p p p
atom_style atomic
lattice fcc 4.309793856093661
Lattice spacing in x,y,z = 4.3097939 4.3097939 4.3097939
region box block 0 1 0 1 0 1
create_box 1 box
Created orthogonal box = (0 0 0) to (4.3097939 4.3097939 4.3097939)
1 by 1 by 1 MPI processor grid
create_atoms 1 box
Created 4 atoms
using lattice units in orthogonal box = (0 0 0) to (4.3097939 4.3097939 4.3097939)
create_atoms CPU = 0.000 seconds
pair_style meam/sw/spline
pair_coeff * * Si.b.meam.sw.spline Si
Reading meam/sw/spline potential file Si.b.meam.sw.spline with DATE: 2012-10-26
mass * 28.085
fix relax all box/relax aniso 0
thermo 1
minimize 0 0 10000 100000
Neighbor list info ...
update: every = 1 steps, delay = 0 steps, check = yes
max neighbors/atom: 2000, page size: 100000
master list distance cutoff = 6.4
ghost atom cutoff = 6.4
binsize = 3.2, bins = 2 2 2
2 neighbor lists, perpetual/occasional/extra = 2 0 0
(1) pair meam/sw/spline, perpetual
attributes: full, newton on
pair build: full/bin/atomonly
stencil: full/bin/3d
bin: standard
(2) pair meam/sw/spline, perpetual, half/full from (1)
attributes: half, newton on
pair build: halffull/newton
stencil: none
bin: none
Per MPI rank memory allocation (min/avg/max) = 4.839 | 4.839 | 4.839 Mbytes
Step Temp E_pair E_mol TotEng Press Volume
0 0 -14.885032 0 -14.885032 -693238.94 80.051503
1 0 -14.895414 0 -14.895414 -692151.97 80.02749
2 0 -14.905777 0 -14.905777 -691061.83 80.003482
3 0 -14.916122 0 -14.916122 -689968.51 79.979479
4 0 -14.926449 0 -14.926449 -688872.02 79.95548
5 0 -14.936757 0 -14.936757 -687772.36 79.931486
6 0 -14.947047 0 -14.947047 -686669.52 79.907497
7 0 -14.957318 0 -14.957318 -685563.5 79.883513
8 0 -14.96757 0 -14.96757 -684454.31 79.859534
9 0 -14.977804 0 -14.977804 -683341.94 79.835559
10 0 -14.988019 0 -14.988019 -682226.39 79.811589
11 0 -14.998215 0 -14.998215 -681107.66 79.787624
12 0 -15.008393 0 -15.008393 -679985.75 79.763664
13 0 -15.018551 0 -15.018551 -678860.66 79.739708
14 0 -15.028691 0 -15.028691 -677732.39 79.715758
15 0 -15.038812 0 -15.038812 -676600.93 79.691812
16 0 -15.048914 0 -15.048914 -675466.29 79.667871
17 0 -15.058997 0 -15.058997 -674328.46 79.643934
18 0 -15.06906 0 -15.06906 -673187.45 79.620003
19 0 -15.079105 0 -15.079105 -672043.25 79.596076
20 0 -15.089131 0 -15.089131 -670895.86 79.572154
21 0 -15.099137 0 -15.099137 -669745.28 79.548237
22 0 -15.109125 0 -15.109125 -668591.52 79.524325
23 0 -15.119093 0 -15.119093 -667434.56 79.500418
24 0 -15.129041 0 -15.129041 -666274.42 79.476515
25 0 -15.138971 0 -15.138971 -665111.08 79.452617
26 0 -15.148881 0 -15.148881 -663944.55 79.428724
27 0 -15.158771 0 -15.158771 -662774.82 79.404835
28 0 -15.168643 0 -15.168643 -661601.9 79.380952
29 0 -15.178494 0 -15.178494 -660425.79 79.357073
30 0 -15.188327 0 -15.188327 -659246.47 79.333199
31 0 -15.198139 0 -15.198139 -658063.97 79.30933
32 0 -15.207932 0 -15.207932 -656878.26 79.285466
33 0 -15.217706 0 -15.217706 -655689.36 79.261606
34 0 -15.227459 0 -15.227459 -654497.25 79.237751
35 0 -15.237193 0 -15.237193 -653301.95 79.213901
36 0 -15.246907 0 -15.246907 -652103.44 79.190056
37 0 -15.256602 0 -15.256602 -650901.73 79.166215
38 0 -15.266276 0 -15.266276 -649696.82 79.14238
39 0 -15.275931 0 -15.275931 -648488.71 79.118549
40 0 -15.285566 0 -15.285566 -647277.39 79.094723
41 0 -15.295181 0 -15.295181 -646062.87 79.070901
42 0 -15.304775 0 -15.304775 -644845.14 79.047085
43 0 -15.31435 0 -15.31435 -643624.2 79.023273
44 0 -15.323905 0 -15.323905 -642400.06 78.999466
45 0 -15.333439 0 -15.333439 -641172.71 78.975664
46 0 -15.342953 0 -15.342953 -639942.14 78.951867
47 0 -15.352447 0 -15.352447 -638708.37 78.928074
48 0 -15.361921 0 -15.361921 -637471.39 78.904286
49 0 -15.371375 0 -15.371375 -636231.2 78.880503
50 0 -15.380808 0 -15.380808 -634987.79 78.856725
51 0 -15.390221 0 -15.390221 -633741.17 78.832951
52 0 -15.399613 0 -15.399613 -632491.34 78.809183
53 0 -15.408985 0 -15.408985 -631238.3 78.785419
54 0 -15.418337 0 -15.418337 -629982.03 78.761659
55 0 -15.427668 0 -15.427668 -628722.56 78.737905
56 0 -15.436978 0 -15.436978 -627459.86 78.714155
57 0 -15.446268 0 -15.446268 -626193.95 78.690411
58 0 -15.455537 0 -15.455537 -624924.82 78.666671
59 0 -15.464786 0 -15.464786 -623652.47 78.642935
60 0 -15.474014 0 -15.474014 -622376.9 78.619205
61 0 -15.483221 0 -15.483221 -621098.11 78.595479
62 0 -15.492407 0 -15.492407 -619816.1 78.571758
63 0 -15.501572 0 -15.501572 -618530.86 78.548042
64 0 -15.510716 0 -15.510716 -617242.41 78.52433
65 0 -15.51984 0 -15.51984 -615950.73 78.500624
66 0 -15.528942 0 -15.528942 -614655.82 78.476922
67 0 -15.538024 0 -15.538024 -613357.7 78.453225
68 0 -15.547084 0 -15.547084 -612056.34 78.429532
69 0 -15.556124 0 -15.556124 -610751.76 78.405845
70 0 -15.565142 0 -15.565142 -609443.95 78.382162
71 0 -15.574139 0 -15.574139 -608132.92 78.358484
72 0 -15.583115 0 -15.583115 -606818.65 78.334811
73 0 -15.59207 0 -15.59207 -605501.16 78.311142
74 0 -15.601003 0 -15.601003 -604180.44 78.287479
75 0 -15.609915 0 -15.609915 -602856.49 78.26382
76 0 -15.618806 0 -15.618806 -601529.3 78.240165
77 0 -15.627675 0 -15.627675 -600198.88 78.216516
78 0 -15.636523 0 -15.636523 -598865.24 78.192871
79 0 -15.645349 0 -15.645349 -597528.35 78.169231
80 0 -15.654154 0 -15.654154 -596188.24 78.145596
81 0 -15.662937 0 -15.662937 -594844.89 78.121966
82 0 -15.671699 0 -15.671699 -593498.3 78.09834
83 0 -15.680439 0 -15.680439 -592148.48 78.07472
84 0 -15.689157 0 -15.689157 -590795.42 78.051103
85 0 -15.697854 0 -15.697854 -589439.12 78.027492
86 0 -15.706528 0 -15.706528 -588079.59 78.003886
87 0 -15.715181 0 -15.715181 -586716.81 77.980284
88 0 -15.723812 0 -15.723812 -585350.8 77.956687
89 0 -15.732422 0 -15.732422 -583981.55 77.933095
90 0 -15.741009 0 -15.741009 -582609.05 77.909507
91 0 -15.749575 0 -15.749575 -581233.32 77.885924
92 0 -15.758118 0 -15.758118 -579854.34 77.862346
93 0 -15.766639 0 -15.766639 -578472.13 77.838773
94 0 -15.775139 0 -15.775139 -577086.66 77.815205
95 0 -15.783616 0 -15.783616 -575697.96 77.791641
96 0 -15.792071 0 -15.792071 -574306.01 77.768082
97 0 -15.800504 0 -15.800504 -572910.81 77.744528
98 0 -15.808914 0 -15.808914 -571512.37 77.720978
99 0 -15.817303 0 -15.817303 -570110.68 77.697434
100 0 -15.825669 0 -15.825669 -568705.75 77.673894
101 0 -15.834012 0 -15.834012 -567297.57 77.650359
102 0 -15.842334 0 -15.842334 -565886.14 77.626828
103 0 -15.850632 0 -15.850632 -564471.46 77.603303
104 0 -15.858909 0 -15.858909 -563053.53 77.579782
105 0 -15.867163 0 -15.867163 -561632.35 77.556266
106 0 -15.875394 0 -15.875394 -560207.92 77.532754
107 0 -15.883603 0 -15.883603 -558780.24 77.509247
108 0 -15.891789 0 -15.891789 -557349.31 77.485746
109 0 -15.899952 0 -15.899952 -555915.12 77.462248
110 0 -15.908093 0 -15.908093 -554477.69 77.438756
111 0 -15.916211 0 -15.916211 -553036.99 77.415268
112 0 -15.924306 0 -15.924306 -551593.05 77.391785
113 0 -15.932379 0 -15.932379 -550145.85 77.368307
114 0 -15.940428 0 -15.940428 -548695.39 77.344834
115 0 -15.948455 0 -15.948455 -547241.68 77.321365
116 0 -15.956458 0 -15.956458 -545784.72 77.297901
117 0 -15.964439 0 -15.964439 -544324.49 77.274442
118 0 -15.972397 0 -15.972397 -542861.01 77.250988
119 0 -15.980332 0 -15.980332 -541394.27 77.227538
120 0 -15.988243 0 -15.988243 -539924.27 77.204093
121 0 -15.996132 0 -15.996132 -538451.02 77.180653
122 0 -16.003997 0 -16.003997 -536974.5 77.157218
123 0 -16.011839 0 -16.011839 -535494.73 77.133787
124 0 -16.019658 0 -16.019658 -534011.69 77.110361
125 0 -16.027453 0 -16.027453 -532525.4 77.08694
126 0 -16.035225 0 -16.035225 -531035.84 77.063523
127 0 -16.042974 0 -16.042974 -529543.02 77.040112
128 0 -16.0507 0 -16.0507 -528046.94 77.016705
129 0 -16.058402 0 -16.058402 -526547.6 76.993303
130 0 -16.06608 0 -16.06608 -525044.99 76.969905
131 0 -16.073735 0 -16.073735 -523539.12 76.946512
132 0 -16.081366 0 -16.081366 -522029.98 76.923124
133 0 -16.088974 0 -16.088974 -520517.58 76.899741
134 0 -16.096559 0 -16.096559 -519001.91 76.876363
135 0 -16.104119 0 -16.104119 -517482.98 76.852989
136 0 -16.111656 0 -16.111656 -515960.78 76.82962
137 0 -16.119169 0 -16.119169 -514435.32 76.806255
138 0 -16.126658 0 -16.126658 -512906.59 76.782896
139 0 -16.134124 0 -16.134124 -511374.59 76.759541
140 0 -16.141565 0 -16.141565 -509839.32 76.736191
141 0 -16.148983 0 -16.148983 -508300.78 76.712846
142 0 -16.156377 0 -16.156377 -506758.97 76.689505
143 0 -16.163746 0 -16.163746 -505213.89 76.666169
144 0 -16.171092 0 -16.171092 -503665.55 76.642838
145 0 -16.178414 0 -16.178414 -502113.93 76.619512
146 0 -16.185711 0 -16.185711 -500559.04 76.59619
147 0 -16.192985 0 -16.192985 -499000.88 76.572873
148 0 -16.200234 0 -16.200234 -497439.44 76.549561
149 0 -16.207459 0 -16.207459 -495874.74 76.526253
150 0 -16.21466 0 -16.21466 -494306.76 76.50295
151 0 -16.221837 0 -16.221837 -492735.51 76.479652
152 0 -16.228989 0 -16.228989 -491160.98 76.456359
153 0 -16.236117 0 -16.236117 -489583.18 76.433071
154 0 -16.24322 0 -16.24322 -488002.1 76.409787
155 0 -16.250299 0 -16.250299 -486417.75 76.386508
156 0 -16.257354 0 -16.257354 -484830.12 76.363233
157 0 -16.264384 0 -16.264384 -483239.22 76.339964
158 0 -16.271389 0 -16.271389 -481645.03 76.316699
159 0 -16.27837 0 -16.27837 -480047.58 76.293438
160 0 -16.285326 0 -16.285326 -478446.84 76.270183
161 0 -16.292258 0 -16.292258 -476842.83 76.246932
162 0 -16.299165 0 -16.299165 -475235.53 76.223686
163 0 -16.306047 0 -16.306047 -473624.96 76.200445
164 0 -16.312904 0 -16.312904 -472011.11 76.177208
165 0 -16.319737 0 -16.319737 -470393.98 76.153977
166 0 -16.326544 0 -16.326544 -468773.57 76.130749
167 0 -16.333327 0 -16.333327 -467149.88 76.107527
168 0 -16.340085 0 -16.340085 -465522.91 76.084309
169 0 -16.346818 0 -16.346818 -463892.66 76.061096
170 0 -16.353526 0 -16.353526 -462259.12 76.037888
171 0 -16.360208 0 -16.360208 -460622.31 76.014685
172 0 -16.366866 0 -16.366866 -458982.21 75.991486
173 0 -16.373499 0 -16.373499 -457338.83 75.968292
174 0 -16.380106 0 -16.380106 -455692.16 75.945102
175 0 -16.386688 0 -16.386688 -454042.21 75.921918
176 0 -16.393245 0 -16.393245 -452388.98 75.898738
177 0 -16.399777 0 -16.399777 -450732.46 75.875563
178 0 -16.406284 0 -16.406284 -449072.66 75.852392
179 0 -16.412765 0 -16.412765 -447409.57 75.829227
180 0 -16.41922 0 -16.41922 -445743.2 75.806066
181 0 -16.425651 0 -16.425651 -444073.54 75.782909
182 0 -16.432056 0 -16.432056 -442400.6 75.759758
183 0 -16.438435 0 -16.438435 -440724.36 75.736611
184 0 -16.444789 0 -16.444789 -439044.85 75.713469
185 0 -16.451117 0 -16.451117 -437362.04 75.690331
186 0 -16.457419 0 -16.457419 -435675.95 75.667198
187 0 -16.463696 0 -16.463696 -433986.57 75.64407
188 0 -16.469948 0 -16.469948 -432293.9 75.620947
189 0 -16.476173 0 -16.476173 -430597.94 75.597828
190 0 -16.482373 0 -16.482373 -428898.69 75.574715
191 0 -16.488547 0 -16.488547 -427196.15 75.551605
192 0 -16.494695 0 -16.494695 -425490.33 75.528501
193 0 -16.500818 0 -16.500818 -423781.21 75.505401
194 0 -16.506914 0 -16.506914 -422068.8 75.482306
195 0 -16.512984 0 -16.512984 -420353.11 75.459216
196 0 -16.519029 0 -16.519029 -418634.12 75.43613
197 0 -16.525047 0 -16.525047 -416911.84 75.413049
198 0 -16.53104 0 -16.53104 -415186.27 75.389973
199 0 -16.537006 0 -16.537006 -413457.41 75.366901
200 0 -16.542946 0 -16.542946 -411725.25 75.343835
201 0 -16.54886 0 -16.54886 -409989.8 75.320773
202 0 -16.554748 0 -16.554748 -408251.06 75.297715
203 0 -16.560609 0 -16.560609 -406509.03 75.274663
204 0 -16.566445 0 -16.566445 -404763.7 75.251615
205 0 -16.572253 0 -16.572253 -403015.08 75.228571
206 0 -16.578036 0 -16.578036 -401263.17 75.205533
207 0 -16.583792 0 -16.583792 -399507.96 75.182499
208 0 -16.589522 0 -16.589522 -397749.46 75.15947
209 0 -16.595225 0 -16.595225 -395987.66 75.136445
210 0 -16.600902 0 -16.600902 -394222.57 75.113426
211 0 -16.606552 0 -16.606552 -392454.18 75.090411
212 0 -16.612176 0 -16.612176 -390682.5 75.0674
213 0 -16.617773 0 -16.617773 -388907.52 75.044395
214 0 -16.623344 0 -16.623344 -387129.24 75.021394
215 0 -16.628887 0 -16.628887 -385347.67 74.998397
216 0 -16.634404 0 -16.634404 -383562.84 74.975406
217 0 -16.639895 0 -16.639895 -381774.83 74.952419
218 0 -16.645358 0 -16.645358 -379983.65 74.929437
219 0 -16.650795 0 -16.650795 -378189.3 74.906459
220 0 -16.656204 0 -16.656204 -376391.78 74.883487
221 0 -16.661587 0 -16.661587 -374591.09 74.860519
222 0 -16.666943 0 -16.666943 -372787.22 74.837555
223 0 -16.672272 0 -16.672272 -370980.19 74.814597
224 0 -16.677574 0 -16.677574 -369169.99 74.791643
225 0 -16.682849 0 -16.682849 -367356.61 74.768693
226 0 -16.688097 0 -16.688097 -365540.06 74.745749
227 0 -16.693318 0 -16.693318 -363720.35 74.722809
228 0 -16.698511 0 -16.698511 -361897.46 74.699874
229 0 -16.703678 0 -16.703678 -360071.39 74.676943
230 0 -16.708817 0 -16.708817 -358242.16 74.654018
231 0 -16.713929 0 -16.713929 -356409.75 74.631096
232 0 -16.719014 0 -16.719014 -354574.18 74.60818
233 0 -16.724071 0 -16.724071 -352735.43 74.585268
234 0 -16.729101 0 -16.729101 -350893.5 74.562361
235 0 -16.734104 0 -16.734104 -349048.41 74.539459
236 0 -16.739079 0 -16.739079 -347200.14 74.516561
237 0 -16.744027 0 -16.744027 -345348.7 74.493668
238 0 -16.748947 0 -16.748947 -343494.08 74.47078
239 0 -16.75384 0 -16.75384 -341636.3 74.447897
240 0 -16.758705 0 -16.758705 -339775.34 74.425018
241 0 -16.763543 0 -16.763543 -337911.2 74.402143
242 0 -16.768353 0 -16.768353 -336043.9 74.379274
243 0 -16.773135 0 -16.773135 -334173.42 74.356409
244 0 -16.77789 0 -16.77789 -332299.77 74.333549
245 0 -16.782617 0 -16.782617 -330422.94 74.310693
246 0 -16.787316 0 -16.787316 -328542.94 74.287843
247 0 -16.791988 0 -16.791988 -326659.76 74.264997
248 0 -16.796631 0 -16.796631 -324773.42 74.242155
249 0 -16.801247 0 -16.801247 -322883.9 74.219319
250 0 -16.805835 0 -16.805835 -320991.2 74.196487
251 0 -16.810395 0 -16.810395 -319095.33 74.173659
252 0 -16.814926 0 -16.814926 -317196.29 74.150836
253 0 -16.81943 0 -16.81943 -315294.07 74.128019
254 0 -16.823906 0 -16.823906 -313388.68 74.105205
255 0 -16.828354 0 -16.828354 -311480.11 74.082397
256 0 -16.832774 0 -16.832774 -309568.37 74.059593
257 0 -16.837165 0 -16.837165 -307653.46 74.036793
258 0 -16.841529 0 -16.841529 -305735.37 74.013999
259 0 -16.845864 0 -16.845864 -303814.11 73.991209
260 0 -16.850171 0 -16.850171 -301889.67 73.968424
261 0 -16.85445 0 -16.85445 -299962.06 73.945643
262 0 -16.8587 0 -16.8587 -298031.27 73.922867
263 0 -16.862922 0 -16.862922 -296097.31 73.900096
264 0 -16.867116 0 -16.867116 -294160.18 73.87733
265 0 -16.871281 0 -16.871281 -292219.87 73.854568
266 0 -16.875418 0 -16.875418 -290276.38 73.831811
267 0 -16.879527 0 -16.879527 -288329.73 73.809058
268 0 -16.883606 0 -16.883606 -286379.89 73.78631
269 0 -16.887658 0 -16.887658 -284426.89 73.763567
270 0 -16.891681 0 -16.891681 -282470.7 73.740829
271 0 -16.895675 0 -16.895675 -280511.35 73.718095
272 0 -16.89964 0 -16.89964 -278548.82 73.695366
273 0 -16.903577 0 -16.903577 -276583.11 73.672641
274 0 -16.907485 0 -16.907485 -274614.23 73.649922
275 0 -16.911365 0 -16.911365 -272642.17 73.627206
276 0 -16.915215 0 -16.915215 -270666.95 73.604496
277 0 -16.919037 0 -16.919037 -268688.54 73.58179
278 0 -16.92283 0 -16.92283 -266706.96 73.559089
279 0 -16.926594 0 -16.926594 -264722.21 73.536393
280 0 -16.930329 0 -16.930329 -262734.28 73.513701
281 0 -16.934036 0 -16.934036 -260743.18 73.491014
282 0 -16.937713 0 -16.937713 -258748.91 73.468332
283 0 -16.941361 0 -16.941361 -256751.46 73.445654
284 0 -16.944981 0 -16.944981 -254750.83 73.422981
285 0 -16.948571 0 -16.948571 -252747.04 73.400312
286 0 -16.952132 0 -16.952132 -250740.06 73.377649
287 0 -16.955664 0 -16.955664 -248729.92 73.35499
288 0 -16.959166 0 -16.959166 -246716.6 73.332335
289 0 -16.96264 0 -16.96264 -244700.1 73.309685
290 0 -16.966084 0 -16.966084 -242680.43 73.28704
291 0 -16.969499 0 -16.969499 -240657.59 73.2644
292 0 -16.972885 0 -16.972885 -238631.58 73.241764
293 0 -16.976241 0 -16.976241 -236602.39 73.219133
294 0 -16.979568 0 -16.979568 -234570.02 73.196507
295 0 -16.982866 0 -16.982866 -232534.49 73.173885
296 0 -16.986134 0 -16.986134 -230495.78 73.151268
297 0 -16.989373 0 -16.989373 -228453.89 73.128655
298 0 -16.992582 0 -16.992582 -226408.84 73.106047
299 0 -16.995762 0 -16.995762 -224360.61 73.083444
300 0 -16.998912 0 -16.998912 -222309.2 73.060846
301 0 -17.002033 0 -17.002033 -220254.63 73.038252
302 0 -17.005123 0 -17.005123 -218196.88 73.015663
303 0 -17.008185 0 -17.008185 -216135.96 72.993078
304 0 -17.011216 0 -17.011216 -214071.86 72.970499
305 0 -17.014218 0 -17.014218 -212004.59 72.947923
306 0 -17.01719 0 -17.01719 -209934.15 72.925353
307 0 -17.020132 0 -17.020132 -207860.54 72.902787
308 0 -17.023045 0 -17.023045 -205783.76 72.880226
309 0 -17.025927 0 -17.025927 -203703.8 72.857669
310 0 -17.02878 0 -17.02878 -201620.65 72.835117
311 0 -17.031602 0 -17.031602 -199534.29 72.81257
312 0 -17.034395 0 -17.034395 -197444.73 72.790028
313 0 -17.037158 0 -17.037158 -195351.97 72.76749
314 0 -17.039891 0 -17.039891 -193256 72.744956
315 0 -17.042593 0 -17.042593 -191156.83 72.722428
316 0 -17.045266 0 -17.045266 -189054.45 72.699904
317 0 -17.047908 0 -17.047908 -186948.87 72.677384
318 0 -17.050521 0 -17.050521 -184840.09 72.65487
319 0 -17.053103 0 -17.053103 -182728.1 72.63236
320 0 -17.055655 0 -17.055655 -180612.9 72.609854
321 0 -17.058176 0 -17.058176 -178494.51 72.587354
322 0 -17.060668 0 -17.060668 -176372.9 72.564857
323 0 -17.063129 0 -17.063129 -174248.1 72.542366
324 0 -17.065559 0 -17.065559 -172120.08 72.519879
325 0 -17.06796 0 -17.06796 -169988.87 72.497397
326 0 -17.070329 0 -17.070329 -167854.45 72.47492
327 0 -17.072669 0 -17.072669 -165716.82 72.452447
328 0 -17.074978 0 -17.074978 -163576 72.429979
329 0 -17.077256 0 -17.077256 -161431.96 72.407515
330 0 -17.079504 0 -17.079504 -159284.73 72.385056
331 0 -17.081721 0 -17.081721 -157134.28 72.362602
332 0 -17.083908 0 -17.083908 -154980.64 72.340152
333 0 -17.086064 0 -17.086064 -152823.79 72.317707
334 0 -17.088189 0 -17.088189 -150663.73 72.295267
335 0 -17.090284 0 -17.090284 -148500.48 72.272831
336 0 -17.092348 0 -17.092348 -146334.01 72.2504
337 0 -17.094381 0 -17.094381 -144164.35 72.227974
338 0 -17.096383 0 -17.096383 -141991.48 72.205552
339 0 -17.098355 0 -17.098355 -139815.4 72.183135
340 0 -17.100295 0 -17.100295 -137636.12 72.160722
341 0 -17.102205 0 -17.102205 -135453.64 72.138315
342 0 -17.104084 0 -17.104084 -133267.96 72.115911
343 0 -17.105932 0 -17.105932 -131079.07 72.093513
344 0 -17.107749 0 -17.107749 -128886.97 72.071119
345 0 -17.109534 0 -17.109534 -126691.68 72.04873
346 0 -17.111289 0 -17.111289 -124493.17 72.026345
347 0 -17.113013 0 -17.113013 -122291.47 72.003965
348 0 -17.114705 0 -17.114705 -120086.56 71.98159
349 0 -17.116366 0 -17.116366 -117878.45 71.959219
350 0 -17.117997 0 -17.117997 -115667.14 71.936853
351 0 -17.119595 0 -17.119595 -113452.62 71.914491
352 0 -17.121163 0 -17.121163 -111234.9 71.892134
353 0 -17.1227 0 -17.1227 -109013.98 71.869782
354 0 -17.124205 0 -17.124205 -106789.85 71.847435
355 0 -17.125678 0 -17.125678 -104562.52 71.825092
356 0 -17.127121 0 -17.127121 -102331.99 71.802753
357 0 -17.128531 0 -17.128531 -100098.26 71.78042
358 0 -17.129911 0 -17.129911 -97861.318 71.758091
359 0 -17.131259 0 -17.131259 -95621.179 71.735766
360 0 -17.132575 0 -17.132575 -93377.837 71.713446
361 0 -17.13386 0 -17.13386 -91131.293 71.691131
362 0 -17.135114 0 -17.135114 -88881.547 71.668821
363 0 -17.136335 0 -17.136335 -86628.599 71.646515
364 0 -17.137526 0 -17.137526 -84372.449 71.624214
365 0 -17.138684 0 -17.138684 -82113.098 71.601917
366 0 -17.139811 0 -17.139811 -79850.545 71.579625
367 0 -17.140906 0 -17.140906 -77584.79 71.557338
368 0 -17.141969 0 -17.141969 -75315.834 71.535055
369 0 -17.143 0 -17.143 -73043.677 71.512777
370 0 -17.144 0 -17.144 -70768.319 71.490503
371 0 -17.144968 0 -17.144968 -68489.76 71.468234
372 0 -17.145904 0 -17.145904 -66208 71.44597
373 0 -17.146808 0 -17.146808 -63923.04 71.423711
374 0 -17.14768 0 -17.14768 -61634.879 71.401456
375 0 -17.14852 0 -17.14852 -59343.518 71.379205
376 0 -17.149328 0 -17.149328 -57048.956 71.356959
377 0 -17.150104 0 -17.150104 -54751.195 71.334718
378 0 -17.150848 0 -17.150848 -52450.234 71.312482
379 0 -17.15156 0 -17.15156 -50146.073 71.29025
380 0 -17.152239 0 -17.152239 -47838.712 71.268023
381 0 -17.152887 0 -17.152887 -45528.152 71.2458
382 0 -17.153502 0 -17.153502 -43214.394 71.223582
383 0 -17.154085 0 -17.154085 -40897.436 71.201369
384 0 -17.154636 0 -17.154636 -38577.279 71.17916
385 0 -17.155155 0 -17.155155 -36253.924 71.156956
386 0 -17.155641 0 -17.155641 -33927.37 71.134756
387 0 -17.156095 0 -17.156095 -31597.618 71.112561
388 0 -17.156516 0 -17.156516 -29264.668 71.090371
389 0 -17.156905 0 -17.156905 -26928.52 71.068185
390 0 -17.157262 0 -17.157262 -24589.174 71.046004
391 0 -17.157586 0 -17.157586 -22246.631 71.023828
392 0 -17.157878 0 -17.157878 -19900.891 71.001656
393 0 -17.158137 0 -17.158137 -17551.954 70.979488
394 0 -17.158363 0 -17.158363 -15199.82 70.957326
395 0 -17.158557 0 -17.158557 -12844.489 70.935168
396 0 -17.158719 0 -17.158719 -10485.962 70.913014
397 0 -17.158847 0 -17.158847 -8124.2386 70.890866
398 0 -17.158943 0 -17.158943 -5759.3193 70.868722
399 0 -17.159006 0 -17.159006 -3391.2043 70.846582
400 0 -17.159037 0 -17.159037 -1019.8937 70.824447
401 0 -17.15904 0 -17.15904 -0.27024801 70.81494
402 0 -17.15904 0 -17.15904 -1.5603989e-05 70.814937
403 0 -17.15904 0 -17.15904 3.4008317e-09 70.814937
404 0 -17.15904 0 -17.15904 3.2564181e-09 70.814937
405 0 -17.15904 0 -17.15904 2.3373282e-09 70.814937
406 0 -17.15904 0 -17.15904 -9.4785189e-10 70.814937
407 0 -17.15904 0 -17.15904 -1.238317e-10 70.814937
408 0 -17.15904 0 -17.15904 -1.6373305e-10 70.814937
409 0 -17.15904 0 -17.15904 9.4335021e-11 70.814937
410 0 -17.15904 0 -17.15904 -4.6124262e-10 70.814937
411 0 -17.15904 0 -17.15904 3.3870854e-09 70.814937
412 0 -17.15904 0 -17.15904 -1.3077808e-09 70.814937
413 0 -17.15904 0 -17.15904 -2.0897946e-09 70.814937
414 0 -17.15904 0 -17.15904 3.3870854e-09 70.814937
415 0 -17.15904 0 -17.15904 -1.5433105e-09 70.814937
416 0 -17.15904 0 -17.15904 -2.0629924e-09 70.814937
417 0 -17.15904 0 -17.15904 3.3870854e-09 70.814937
418 0 -17.15904 0 -17.15904 -1.8838344e-09 70.814937
419 0 -17.15904 0 -17.15904 3.5418108e-12 70.814937
420 0 -17.15904 0 -17.15904 3.5418108e-12 70.814937
Loop time of 0.0241749 on 1 procs for 420 steps with 4 atoms
95.2% CPU use with 1 MPI tasks x 1 OpenMP threads
Minimization stats:
Stopping criterion = linesearch alpha is zero
Energy initial, next-to-last, final =
-14.8850317162759 -17.1590398301299 -17.1590398301299
Force two-norm initial, final = 59.993295 1.0284199e-14
Force max component initial, final = 34.637145 6.9392045e-15
Final line search alpha, max atom move = 0.5 3.4696022e-15
Iterations, force evaluations = 420 440
MPI task timing breakdown:
Section | min time | avg time | max time |%varavg| %total
---------------------------------------------------------------
Pair | 0.018593 | 0.018593 | 0.018593 | 0.0 | 76.91
Neigh | 0 | 0 | 0 | 0.0 | 0.00
Comm | 0.00049936 | 0.00049936 | 0.00049936 | 0.0 | 2.07
Output | 0.0027008 | 0.0027008 | 0.0027008 | 0.0 | 11.17
Modify | 0 | 0 | 0 | 0.0 | 0.00
Other | | 0.002382 | | | 9.85
Nlocal: 4 ave 4 max 4 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost: 168 ave 168 max 168 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs: 108 ave 108 max 108 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs: 216 ave 216 max 216 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Total # of neighbors = 216
Ave neighs/atom = 54
Neighbor list builds = 0
Dangerous builds = 0
variable cohesive_energy equal pe/atoms
variable atmVol equal vol/atoms
variable aLatt equal (4*vol/atoms)^0.3333333333
run 0
WARNING: No fixes with time integration, atoms won't move (src/verlet.cpp:60)
Per MPI rank memory allocation (min/avg/max) = 3.715 | 3.715 | 3.715 Mbytes
Step Temp E_pair E_mol TotEng Press Volume
420 0 -17.15904 0 -17.15904 3.8874134e-10 70.814937
Loop time of 1.22e-06 on 1 procs for 0 steps with 4 atoms
163.9% CPU use with 1 MPI tasks x 1 OpenMP threads
MPI task timing breakdown:
Section | min time | avg time | max time |%varavg| %total
---------------------------------------------------------------
Pair | 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 | | 1.22e-06 | | |100.00
Nlocal: 4 ave 4 max 4 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost: 360 ave 360 max 360 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs: 108 ave 108 max 108 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs: 216 ave 216 max 216 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Total # of neighbors = 216
Ave neighs/atom = 54
Neighbor list builds = 0
Dangerous builds = 0
print "===================================================="
====================================================
print "Calculated cohesive energy: ${cohesive_energy} eV/atom"
Calculated cohesive energy: -4.28975995753248 eV/atom
print "Reference cohesive energy: -4.289 eV/atom"
Reference cohesive energy: -4.289 eV/atom
print "Atomic volume ${atmVol} A^3"
Atomic volume 17.7037343507869 A^3
print "Lattice constant ${aLatt} A"
Lattice constant 4.13721691666803 A
print "Reference lattice constant 4.137 A"
Reference lattice constant 4.137 A
print "===================================================="
====================================================
#dump 1 all custom 1 fcc.dump id type x y z fx fy fz
#run 0
Total wall time: 0:00:00

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examples/PACKAGES/meam_sw_spline/Si/log.17Dec2022.sc.g++.1 Normal file
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LAMMPS (3 Nov 2022)
OMP_NUM_THREADS environment is not set. Defaulting to 1 thread. (src/comm.cpp:98)
using 1 OpenMP thread(s) per MPI task
# Si fcc phase
units metal
boundary p p p
atom_style atomic
lattice sc 2.612
Lattice spacing in x,y,z = 2.612 2.612 2.612
region box block 0 1 0 1 0 1
create_box 1 box
Created orthogonal box = (0 0 0) to (2.612 2.612 2.612)
1 by 1 by 1 MPI processor grid
create_atoms 1 box
Created 1 atoms
using lattice units in orthogonal box = (0 0 0) to (2.612 2.612 2.612)
create_atoms CPU = 0.000 seconds
pair_style meam/sw/spline
pair_coeff * * Si.b.meam.sw.spline Si
Reading meam/sw/spline potential file Si.b.meam.sw.spline with DATE: 2012-10-26
mass * 28.085
variable cohesive_energy equal pe/atoms
variable atmVol equal vol/atoms
variable aLatt equal (vol/atoms)^0.3333333333
run 0
WARNING: No fixes with time integration, atoms won't move (src/verlet.cpp:60)
Neighbor list info ...
update: every = 1 steps, delay = 0 steps, check = yes
max neighbors/atom: 2000, page size: 100000
master list distance cutoff = 6.4
ghost atom cutoff = 6.4
binsize = 3.2, bins = 1 1 1
2 neighbor lists, perpetual/occasional/extra = 2 0 0
(1) pair meam/sw/spline, perpetual
attributes: full, newton on
pair build: full/bin/atomonly
stencil: full/bin/3d
bin: standard
(2) pair meam/sw/spline, perpetual, half/full from (1)
attributes: half, newton on
pair build: halffull/newton
stencil: none
bin: none
Per MPI rank memory allocation (min/avg/max) = 3.744 | 3.744 | 3.744 Mbytes
Step Temp E_pair E_mol TotEng Press
0 0 -4.3368757 0 -4.3368757 -41.869135
Loop time of 1.328e-06 on 1 procs for 0 steps with 1 atoms
75.3% CPU use with 1 MPI tasks x 1 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 | | 1.328e-06 | | |100.00
Nlocal: 1 ave 1 max 1 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost: 215 ave 215 max 215 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs: 40 ave 40 max 40 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs: 80 ave 80 max 80 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Total # of neighbors = 80
Ave neighs/atom = 80
Neighbor list builds = 0
Dangerous builds = 0
print "===================================================="
====================================================
print "Calculated cohesive energy: ${cohesive_energy} eV/atom"
Calculated cohesive energy: -4.33687572290858 eV/atom
print "Reference cohesive energy: -4.337 eV/atom"
Reference cohesive energy: -4.337 eV/atom
print "Atomic volume ${atmVol} A^3"
Atomic volume 17.820484928 A^3
print "Lattice constant ${aLatt} A"
Lattice constant 2.61199999974922 A
print "Reference lattice constant 2.612 A"
Reference lattice constant 2.612 A
print "===================================================="
====================================================
#dump 1 all custom 1 sc.dump id type x y z fx fy fz
#run 0
Total wall time: 0:00:00

101
examples/PACKAGES/meam_sw_spline/Si/log.17Dec2022.sc.g++.4 Normal file
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LAMMPS (3 Nov 2022)
OMP_NUM_THREADS environment is not set. Defaulting to 1 thread. (src/comm.cpp:98)
using 1 OpenMP thread(s) per MPI task
# Si fcc phase
units metal
boundary p p p
atom_style atomic
lattice sc 2.612
Lattice spacing in x,y,z = 2.612 2.612 2.612
region box block 0 1 0 1 0 1
create_box 1 box
Created orthogonal box = (0 0 0) to (2.612 2.612 2.612)
1 by 2 by 2 MPI processor grid
create_atoms 1 box
Created 1 atoms
using lattice units in orthogonal box = (0 0 0) to (2.612 2.612 2.612)
create_atoms CPU = 0.000 seconds
pair_style meam/sw/spline
pair_coeff * * Si.b.meam.sw.spline Si
Reading meam/sw/spline potential file Si.b.meam.sw.spline with DATE: 2012-10-26
mass * 28.085
variable cohesive_energy equal pe/atoms
variable atmVol equal vol/atoms
variable aLatt equal (vol/atoms)^0.3333333333
run 0
WARNING: No fixes with time integration, atoms won't move (src/verlet.cpp:60)
Neighbor list info ...
update: every = 1 steps, delay = 0 steps, check = yes
max neighbors/atom: 2000, page size: 100000
master list distance cutoff = 6.4
ghost atom cutoff = 6.4
binsize = 3.2, bins = 1 1 1
2 neighbor lists, perpetual/occasional/extra = 2 0 0
(1) pair meam/sw/spline, perpetual
attributes: full, newton on
pair build: full/bin/atomonly
stencil: full/bin/3d
bin: standard
(2) pair meam/sw/spline, perpetual, half/full from (1)
attributes: half, newton on
pair build: halffull/newton
stencil: none
bin: none
WARNING: Proc sub-domain size < neighbor skin, could lead to lost atoms (src/domain.cpp:966)
Per MPI rank memory allocation (min/avg/max) = 3.774 | 3.774 | 3.774 Mbytes
Step Temp E_pair E_mol TotEng Press
0 0 -4.3368757 0 -4.3368757 -41.869135
Loop time of 3.492e-06 on 4 procs for 0 steps with 1 atoms
85.9% CPU use with 4 MPI tasks x 1 OpenMP threads
MPI task timing breakdown:
Section | min time | avg time | max time |%varavg| %total
---------------------------------------------------------------
Pair | 0 | 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 | | 3.492e-06 | | |100.00
Nlocal: 0.25 ave 1 max 0 min
Histogram: 3 0 0 0 0 0 0 0 0 1
Nghost: 149.75 ave 150 max 149 min
Histogram: 1 0 0 0 0 0 0 0 0 3
Neighs: 10 ave 40 max 0 min
Histogram: 3 0 0 0 0 0 0 0 0 1
FullNghs: 20 ave 80 max 0 min
Histogram: 3 0 0 0 0 0 0 0 0 1
Total # of neighbors = 80
Ave neighs/atom = 80
Neighbor list builds = 0
Dangerous builds = 0
print "===================================================="
====================================================
print "Calculated cohesive energy: ${cohesive_energy} eV/atom"
Calculated cohesive energy: -4.33687572290858 eV/atom
print "Reference cohesive energy: -4.337 eV/atom"
Reference cohesive energy: -4.337 eV/atom
print "Atomic volume ${atmVol} A^3"
Atomic volume 17.820484928 A^3
print "Lattice constant ${aLatt} A"
Lattice constant 2.61199999974922 A
print "Reference lattice constant 2.612 A"
Reference lattice constant 2.612 A
print "===================================================="
====================================================
#dump 1 all custom 1 sc.dump id type x y z fx fy fz
#run 0
Total wall time: 0:00:00

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examples/PACKAGES/meam_sw_spline/Si/log.17Dec2022.sc_relax.g++.1 Normal file
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examples/PACKAGES/meam_sw_spline/Si/log.17Dec2022.single_atom.g++.1 Normal file
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LAMMPS (3 Nov 2022)
OMP_NUM_THREADS environment is not set. Defaulting to 1 thread. (src/comm.cpp:98)
using 1 OpenMP thread(s) per MPI task
# Si single atom in vacuum
units metal
boundary f f f
atom_style atomic
region box block -100 100 -100 100 -100 100 units box
create_box 1 box
Created orthogonal box = (-100 -100 -100) to (100 100 100)
1 by 1 by 1 MPI processor grid
create_atoms 1 single 0 0 0 units box
Created 1 atoms
using box units in orthogonal box = (-100 -100 -100) to (100 100 100)
create_atoms CPU = 0.000 seconds
pair_style meam/sw/spline
pair_coeff * * Si.b.meam.sw.spline Si
Reading meam/sw/spline potential file Si.b.meam.sw.spline with DATE: 2012-10-26
mass * 28.085
variable cohesive_energy equal pe/atoms
run 0
WARNING: No fixes with time integration, atoms won't move (src/verlet.cpp:60)
Neighbor list info ...
update: every = 1 steps, delay = 0 steps, check = yes
max neighbors/atom: 2000, page size: 100000
master list distance cutoff = 6.4
ghost atom cutoff = 6.4
binsize = 3.2, bins = 63 63 63
2 neighbor lists, perpetual/occasional/extra = 2 0 0
(1) pair meam/sw/spline, perpetual
attributes: full, newton on
pair build: full/bin/atomonly
stencil: full/bin/3d
bin: standard
(2) pair meam/sw/spline, perpetual, half/full from (1)
attributes: half, newton on
pair build: halffull/newton
stencil: none
bin: none
Per MPI rank memory allocation (min/avg/max) = 4.364 | 4.364 | 4.364 Mbytes
Step Temp E_pair E_mol TotEng Press
0 0 0 0 0 0
Loop time of 1.903e-06 on 1 procs for 0 steps with 1 atoms
157.6% CPU use with 1 MPI tasks x 1 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 | | 1.903e-06 | | |100.00
Nlocal: 1 ave 1 max 1 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: 0 ave 0 max 0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Total # of neighbors = 0
Ave neighs/atom = 0
Neighbor list builds = 0
Dangerous builds = 0
print "===================================================="
====================================================
print "Calculated cohesive energy: ${cohesive_energy} eV/atom"
Calculated cohesive energy: 0 eV/atom
print "Reference cohesive energy: 0 eV/atom"
Reference cohesive energy: 0 eV/atom
print "===================================================="
====================================================
#dump 1 all custom 1 single_atom.dump id type x y z fx fy fz
#run 0
Total wall time: 0:00:00

89
examples/PACKAGES/meam_sw_spline/Si/log.17Dec2022.single_atom.g++.4 Normal file
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LAMMPS (3 Nov 2022)
OMP_NUM_THREADS environment is not set. Defaulting to 1 thread. (src/comm.cpp:98)
using 1 OpenMP thread(s) per MPI task
# Si single atom in vacuum
units metal
boundary f f f
atom_style atomic
region box block -100 100 -100 100 -100 100 units box
create_box 1 box
Created orthogonal box = (-100 -100 -100) to (100 100 100)
1 by 2 by 2 MPI processor grid
create_atoms 1 single 0 0 0 units box
Created 1 atoms
using box units in orthogonal box = (-100 -100 -100) to (100 100 100)
create_atoms CPU = 0.000 seconds
pair_style meam/sw/spline
pair_coeff * * Si.b.meam.sw.spline Si
Reading meam/sw/spline potential file Si.b.meam.sw.spline with DATE: 2012-10-26
mass * 28.085
variable cohesive_energy equal pe/atoms
run 0
WARNING: No fixes with time integration, atoms won't move (src/verlet.cpp:60)
Neighbor list info ...
update: every = 1 steps, delay = 0 steps, check = yes
max neighbors/atom: 2000, page size: 100000
master list distance cutoff = 6.4
ghost atom cutoff = 6.4
binsize = 3.2, bins = 63 63 63
2 neighbor lists, perpetual/occasional/extra = 2 0 0
(1) pair meam/sw/spline, perpetual
attributes: full, newton on
pair build: full/bin/atomonly
stencil: full/bin/3d
bin: standard
(2) pair meam/sw/spline, perpetual, half/full from (1)
attributes: half, newton on
pair build: halffull/newton
stencil: none
bin: none
Per MPI rank memory allocation (min/avg/max) = 1.16 | 1.754 | 3.535 Mbytes
Step Temp E_pair E_mol TotEng Press
0 0 0 0 0 0
Loop time of 4.06575e-06 on 4 procs for 0 steps with 1 atoms
79.9% CPU use with 4 MPI tasks x 1 OpenMP threads
MPI task timing breakdown:
Section | min time | avg time | max time |%varavg| %total
---------------------------------------------------------------
Pair | 0 | 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 | | 4.066e-06 | | |100.00
Nlocal: 0.25 ave 1 max 0 min
Histogram: 3 0 0 0 0 0 0 0 0 1
Nghost: 0.75 ave 1 max 0 min
Histogram: 1 0 0 0 0 0 0 0 0 3
Neighs: 0 ave 0 max 0 min
Histogram: 4 0 0 0 0 0 0 0 0 0
FullNghs: 0 ave 0 max 0 min
Histogram: 4 0 0 0 0 0 0 0 0 0
Total # of neighbors = 0
Ave neighs/atom = 0
Neighbor list builds = 0
Dangerous builds = 0
print "===================================================="
====================================================
print "Calculated cohesive energy: ${cohesive_energy} eV/atom"
Calculated cohesive energy: 0 eV/atom
print "Reference cohesive energy: 0 eV/atom"
Reference cohesive energy: 0 eV/atom
print "===================================================="
====================================================
#dump 1 all custom 1 single_atom.dump id type x y z fx fy fz
#run 0
Total wall time: 0:00:00

34
examples/PACKAGES/meam_sw_spline/Si/sc.in
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@ -1,34 +0,0 @@
# Si fcc phase
units metal
boundary p p p
atom_style atomic
lattice sc 2.612
region box block 0 1 0 1 0 1
create_box 1 box
create_atoms 1 box
pair_style meam/sw/spline
pair_coeff * * ../../potentials/Si.b.meam.sw.spline Si
mass * 28.085
variable cohesive_energy equal pe/atoms
variable atmVol equal vol/atoms
variable aLatt equal (vol/atoms)^0.3333333333
run 0
print "===================================================="
print "Calculated cohesive energy: ${cohesive_energy} eV/atom"
print "Reference cohesive energy: -4.337 eV/atom"
print "Atomic volume ${atmVol} A^3"
print "Lattice constant ${aLatt} A"
print "Reference lattice constant 2.612 A"
print "===================================================="
#dump 1 all custom 1 sc.dump id type x y z fx fy fz
#run 0

38
examples/PACKAGES/meam_sw_spline/Si/sc_relax.in
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# Si fcc phase
units metal
boundary p p p
atom_style atomic
lattice sc 2.612
region box block 0 1 0 1 0 1
create_box 1 box
create_atoms 1 box
pair_style meam/sw/spline
pair_coeff * * ../../potentials/Si.b.meam.sw.spline Si
mass * 28.085
fix relax all box/relax aniso 0
thermo 1
minimize 0 0 10000 100000
variable cohesive_energy equal pe/atoms
variable atmVol equal vol/atoms
variable aLatt equal (vol/atoms)^0.3333333333
run 0
print "===================================================="
print "Calculated cohesive energy: ${cohesive_energy} eV/atom"
print "Reference cohesive energy: -4.337 eV/atom"
print "Atomic volume ${atmVol} A^3"
print "Lattice constant ${aLatt} A"
print "Reference lattice constant 2.612 A"
print "===================================================="
#dump 1 all custom 1 fcc.dump id type x y z fx fy fz
#run 0

27
examples/PACKAGES/meam_sw_spline/Si/single_atom.in
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@ -1,27 +0,0 @@
# Si single atom in vacuum
units metal
boundary f f f
atom_style atomic
region box block -100 100 -100 100 -100 100 units box
create_box 1 box
create_atoms 1 single 0 0 0 units box
pair_style meam/sw/spline
pair_coeff * * ../../potentials/Si.b.meam.sw.spline Si
mass * 28.085
variable cohesive_energy equal pe/atoms
run 0
print "===================================================="
print "Calculated cohesive energy: ${cohesive_energy} eV/atom"
print "Reference cohesive energy: 0 eV/atom"
print "===================================================="
#dump 1 all custom 1 single_atom.dump id type x y z fx fy fz
#run 0