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_molecule
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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_molecule
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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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4 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) = 5.172 | 5.234 | 5.422 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 30358.159 30358.159 0 39537.73 -1.5916157e-12 -9179.5713 0 0 1.3475994e+09 -0
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1 30360.982 30360.981 0.0009272222 39540.638 -1.1368684e-12 -9179.6571 0 0.10368794 1.3476263e+09 35.753932
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2 67459.392 67459.388 0.0037086548 80559.71 6.5938366e-12 -13100.322 0 0.41472561 2.8534514e+09 143.0067
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3 3732209.2 3732209.2 0.0041861902 3822452.2 -3.1604941e-11 -90242.984 0 0.46812669 1.4561246e+11 161.42059
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4 2482974.7 2482961.9 12.860712 2489531.2 -2.2896529e-10 -6569.2968 0 1438.1675 -6.5458119e+08 495912.44
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5 2472238.2 2472223.2 14.933049 2471015.7 -1.6120794e-10 1207.5188 0 1669.9095 -324992.65 575822.3
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6 2482233.1 2482218.1 14.933057 2488321.7 -2.0691004e-11 -6103.5677 0 1669.9104 -5.5786438e+08 575822.62
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7 2473498.5 2473479.8 18.61401 2472272.3 1.459739e-10 1207.5167 0 2081.5382 -183348.11 717761.12
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8 2481621.3 2481602.6 18.614019 2487299.1 7.0258466e-11 -5696.4589 0 2081.5393 -4.7962801e+08 717761.48
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9 2474506.2 2474482.2 24.021181 2473274.7 2.1395863e-10 1207.508 0 2686.2029 24318.554 926263.07
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10 2480376.3 2480352.2 24.021192 2485505 -8.5719876e-11 -5152.7478 0 2686.2041 -3.8355089e+08 926263.48
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Loop time of 0.00267726 on 4 procs for 10 steps with 4 atoms
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Performance: 0.323 ns/day, 74.368 hours/ns, 3735.160 timesteps/s
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91.1% 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 | 0.00011826 | 0.00027376 | 0.00073862 | 0.0 | 10.23
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Neigh | 0 | 0 | 0 | 0.0 | 0.00
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Comm | 0.00080514 | 0.0011864 | 0.001574 | 0.9 | 44.31
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Output | 0.00094914 | 0.0011944 | 0.0017326 | 0.9 | 44.61
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Modify | 3.3379e-06 | 4.4703e-06 | 6.1989e-06 | 0.0 | 0.17
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Other | | 1.824e-05 | | | 0.68
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Nlocal: 1 ave 4 max 0 min
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Histogram: 3 0 0 0 0 0 0 0 0 1
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Nghost: 599 ave 600 max 596 min
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Histogram: 1 0 0 0 0 0 0 0 0 3
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Neighs: 241.5 ave 966 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 = 966
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Ave neighs/atom = 241.5
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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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