101 lines
4.4 KiB
Groff
101 lines
4.4 KiB
Groff
LAMMPS (27 Nov 2018)
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OMP_NUM_THREADS environment is not set. Defaulting to 1 thread. (src/comm.cpp:87)
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using 1 OpenMP thread(s) per MPI task
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variable sname index h_atom
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units real
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newton on
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boundary p p p
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processors 1 * *
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atom_style wavepacket
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read_data data.${sname}
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read_data data.h_atom
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orthogonal box = (-0.529177 -0.529177 -0.529177) to (0.529177 0.529177 0.529177)
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1 by 2 by 2 MPI processor grid
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reading atoms ...
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2 atoms
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#neighbor 2.0 nsq
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pair_style awpmd/cut -1. hartree ermscale 0.99 free flex_press
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pair_coeff * *
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timestep 0.001
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fix 1 all nve/awpmd
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comm_modify vel yes
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compute energies all pair awpmd/cut
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variable eke equal c_energies[1]
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variable epauli equal c_energies[2]
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variable estatics equal c_energies[3]
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variable errestrain equal c_energies[4]
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compute peratom all stress/atom NULL
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compute p all reduce sum c_peratom[1] c_peratom[2] c_peratom[3]
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variable press equal -(c_p[1]+c_p[2]+c_p[3])/(3*vol)
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thermo 1
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thermo_style custom step etotal pe ke v_eke v_epauli v_estatics v_errestrain temp press v_press
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run 10
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Neighbor list info ...
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update every 1 steps, delay 10 steps, check yes
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max neighbors/atom: 2000, page size: 100000
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master list distance cutoff = 2.52918
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ghost atom cutoff = 2.52918
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binsize = 1.26459, bins = 1 1 1
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1 neighbor lists, perpetual/occasional/extra = 1 0 0
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(1) pair awpmd/cut, perpetual
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attributes: half, newton off
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pair build: half/bin/newtoff
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stencil: half/bin/3d/newtoff
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bin: standard
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WARNING: Proc sub-domain size < neighbor skin, could lead to lost atoms (src/domain.cpp:933)
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Per MPI rank memory allocation (min/avg/max) = 5.391 | 5.391 | 5.391 Mbytes
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Step TotEng PotEng KinEng v_eke v_epauli v_estatics v_errestrain Temp Press v_press
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0 -266.3192 -266.3192 0 266.32732 0 -532.64652 0 0 156.59865 -0
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1 -266.3192 -266.3192 0 266.32789 0 -532.64709 0 0 167.49891 -0
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2 -266.3192 -266.3192 1.219316e-15 266.3314 0 -532.6506 0 4.0905525e-13 235.2267 4.7017146e-11
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3 -266.3192 -266.3192 8.3179871e-14 266.34548 0 -532.66468 0 2.7905123e-11 506.68594 3.2074377e-09
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4 -266.3192 -266.3192 4.4091748e-12 266.39036 0 -532.70955 0 1.4791868e-09 1372.0565 1.7001894e-07
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5 -266.31916 -266.31916 9.8904198e-11 266.51357 0 -532.83273 0 3.3180309e-08 3748.6725 3.8137718e-06
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6 -266.31893 -266.31893 1.3132578e-09 266.81733 0 -533.13626 0 4.4057077e-07 9611.8807 5.0639565e-05
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7 -266.31762 -266.31762 1.2317167e-08 267.50719 0 -533.82481 0 4.1321544e-06 22950.26 0.00047495321
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8 -266.31123 -266.31123 9.0048883e-08 268.97689 0 -535.28812 0 3.0209534e-05 51470.197 0.0034723086
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9 -266.28324 -266.28324 5.4612621e-07 271.95757 0 -538.24082 0 0.00018321403 109735.25 0.02105877
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10 -266.17113 -266.17114 2.8729529e-06 277.79384 0 -543.96498 0 0.00096381615 225424.02 0.11078182
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Loop time of 0.00176561 on 4 procs for 10 steps with 2 atoms
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Performance: 0.489 ns/day, 49.045 hours/ns, 5663.769 timesteps/s
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87.0% 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 | 6.3419e-05 | 0.00012642 | 0.00030923 | 0.0 | 7.16
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Neigh | 0 | 0 | 0 | 0.0 | 0.00
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Comm | 0.00073171 | 0.00086534 | 0.001025 | 0.0 | 49.01
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Output | 0.00063562 | 0.00075388 | 0.00094962 | 0.0 | 42.70
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Modify | 3.8147e-06 | 4.4703e-06 | 6.1989e-06 | 0.0 | 0.25
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Other | | 1.55e-05 | | | 0.88
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Nlocal: 0.5 ave 2 max 0 min
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Histogram: 3 0 0 0 0 0 0 0 0 1
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Nghost: 249.5 ave 250 max 248 min
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Histogram: 1 0 0 0 0 0 0 0 0 3
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Neighs: 56.25 ave 225 max 0 min
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Histogram: 3 0 0 0 0 0 0 0 0 1
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Total # of neighbors = 225
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Ave neighs/atom = 112.5
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Neighbor list builds = 0
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Dangerous builds = 0
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Total wall time: 0:00:00
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