109 lines
4.0 KiB
Groff
109 lines
4.0 KiB
Groff
LAMMPS (24 Dec 2020)
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OMP_NUM_THREADS environment is not set. Defaulting to 1 thread. (src/comm.cpp:94)
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using 1 OpenMP thread(s) per MPI task
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# simple test of fcc Cu with ACE product
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units metal
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atom_style atomic
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neighbor 0.3 bin
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neigh_modify every 2 delay 10 check yes
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variable a equal 3.597
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lattice fcc $a
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lattice fcc 3.597
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Lattice spacing in x,y,z = 3.5970000 3.5970000 3.5970000
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region box block 0 4 0 4 0 4
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create_box 1 box
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Created orthogonal box = (0.0000000 0.0000000 0.0000000) to (14.388000 14.388000 14.388000)
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1 by 2 by 2 MPI processor grid
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create_atoms 1 box
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Created 256 atoms
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create_atoms CPU = 0.000 seconds
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mass 1 26.98
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group Al type 1
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256 atoms in group Al
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pair_style pace product
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ACE version: 2021.2.3
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Product evaluator is used
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pair_coeff * * Cu-PBE-core-rep.ace Cu
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Loading Cu-PBE-core-rep.ace
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Total number of basis functions
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Cu: 16 (r=1) 726 (r>1)
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Mapping LAMMPS atom type #1(Cu) -> ACE species type #0
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velocity all create 300 8728 loop geom
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timestep 0.0005
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fix 1 all nve
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compute eatom all pe/atom
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compute energy all reduce sum c_eatom
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variable delenergy equal c_energy-pe
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compute satom all stress/atom NULL
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compute str all reduce sum c_satom[1] c_satom[2] c_satom[3]
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variable delpress equal -(c_str[1]+c_str[2]+c_str[3])/(3*vol)-press
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thermo 10
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thermo_style custom step temp epair etotal press v_delenergy v_delpress
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run 100
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Neighbor list info ...
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update every 2 steps, delay 10 steps, check yes
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max neighbors/atom: 2000, page size: 100000
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master list distance cutoff = 7.7
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ghost atom cutoff = 7.7
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binsize = 3.85, bins = 4 4 4
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1 neighbor lists, perpetual/occasional/extra = 1 0 0
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(1) pair pace, perpetual
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attributes: full, newton on
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pair build: full/bin/atomonly
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stencil: full/bin/3d
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bin: standard
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Per MPI rank memory allocation (min/avg/max) = 4.005 | 4.005 | 4.005 Mbytes
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Step Temp E_pair TotEng Press v_delenergy v_delpress
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0 300 -945.9873 -936.0989 45359.818 0 -1.4551915e-11
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10 280.68558 -945.35055 -936.09878 46326.919 0 2.910383e-11
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20 228.73618 -943.63789 -936.09844 48903.598 0 0
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30 160.53661 -941.38948 -936.09798 52222.083 0 -2.910383e-11
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40 97.732944 -939.31899 -936.09758 55176.875 0 2.1827873e-11
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50 59.165961 -938.04759 -936.0974 56850.103 0 -1.4551915e-11
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60 53.124678 -937.84857 -936.09751 56878.948 0 7.2759576e-12
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70 74.623347 -938.5575 -936.09782 55565.237 0 0
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80 109.4762 -939.70663 -936.09815 53665.652 0 2.1827873e-11
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90 142.02657 -940.77975 -936.09837 52001.1 0 -1.4551915e-11
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100 161.73598 -941.42945 -936.09842 51114.997 0 1.4551915e-11
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Loop time of 3.54317 on 4 procs for 100 steps with 256 atoms
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Performance: 1.219 ns/day, 19.684 hours/ns, 28.223 timesteps/s
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98.7% CPU use with 4 MPI tasks x 1 OpenMP threads
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MPI task timing breakdown:
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Section | min time | avg time | max time |%varavg| %total
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---------------------------------------------------------------
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Pair | 3.1375 | 3.3058 | 3.469 | 6.5 | 93.30
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Neigh | 0.000284 | 0.00031975 | 0.000352 | 0.0 | 0.01
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Comm | 0.071607 | 0.23492 | 0.40336 | 24.6 | 6.63
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Output | 0.001189 | 0.0012315 | 0.001347 | 0.2 | 0.03
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Modify | 0.000311 | 0.00032725 | 0.000351 | 0.0 | 0.01
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Other | | 0.0005298 | | | 0.01
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Nlocal: 64.0000 ave 71 max 57 min
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Histogram: 1 0 0 0 1 1 0 0 0 1
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Nghost: 1373.00 ave 1380 max 1366 min
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Histogram: 1 0 0 0 1 1 0 0 0 1
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Neighs: 0.00000 ave 0 max 0 min
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Histogram: 4 0 0 0 0 0 0 0 0 0
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FullNghs: 10779.5 ave 11978 max 9604 min
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Histogram: 1 0 0 0 1 1 0 0 0 1
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Total # of neighbors = 43118
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Ave neighs/atom = 168.42969
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Neighbor list builds = 1
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Dangerous builds = 0
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Total wall time: 0:00:03
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