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 1 by 1 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) = 5.111 | 5.111 | 5.111 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 0 266.32746 0 -532.64666 0 0 159.30733 -0
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2 -266.3192 -266.3192 1.7273458e-17 266.32797 0 -532.64718 0 5.7948873e-15 169.14686 6.6606909e-13
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3 -266.3192 -266.3192 4.6899813e-15 266.32927 0 -532.64847 0 1.5733915e-12 194.06892 1.8084691e-10
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4 -266.3192 -266.3192 1.4824973e-13 266.33199 0 -532.6512 0 4.9734712e-11 246.65762 5.7165485e-09
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5 -266.3192 -266.3192 1.9298888e-12 266.33712 0 -532.65632 0 6.4743771e-10 345.53056 7.441702e-08
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6 -266.3192 -266.3192 1.5343223e-11 266.34601 0 -532.66521 0 5.1473332e-09 516.91949 5.9163869e-07
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7 -266.3192 -266.3192 8.8661674e-11 266.36051 0 -532.6797 0 2.9744154e-08 796.4357 3.4188175e-06
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8 -266.31919 -266.31919 4.0865149e-10 266.38304 0 -532.70223 0 1.3709411e-07 1231.0302 1.5757709e-05
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9 -266.31918 -266.31918 1.5889509e-09 266.41674 0 -532.73592 0 5.3306012e-07 1881.1652 6.1270366e-05
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10 -266.31916 -266.31916 5.4070747e-09 266.46554 0 -532.7847 0 1.8139615e-06 2823.2238 0.00020849822
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Loop time of 0.000725031 on 1 procs for 10 steps with 2 atoms
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Performance: 1.192 ns/day, 20.140 hours/ns, 13792.516 timesteps/s
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99.4% CPU use with 1 MPI tasks x 1 OpenMP threads
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MPI task timing breakdown:
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Section | min time | avg time | max time |%varavg| %total
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---------------------------------------------------------------
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Pair | 0.00030851 | 0.00030851 | 0.00030851 | 0.0 | 42.55
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Neigh | 0 | 0 | 0 | 0.0 | 0.00
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Comm | 0.0001204 | 0.0001204 | 0.0001204 | 0.0 | 16.61
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Output | 0.00028038 | 0.00028038 | 0.00028038 | 0.0 | 38.67
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Modify | 6.1989e-06 | 6.1989e-06 | 6.1989e-06 | 0.0 | 0.85
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Other | | 9.537e-06 | | | 1.32
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Nlocal: 2 ave 2 max 2 min
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Histogram: 1 0 0 0 0 0 0 0 0 0
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Nghost: 248 ave 248 max 248 min
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Histogram: 1 0 0 0 0 0 0 0 0 0
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Neighs: 225 ave 225 max 225 min
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Histogram: 1 0 0 0 0 0 0 0 0 0
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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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