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 1 by 1 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) = 5.142 | 5.142 | 5.142 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 30360.49 30360.489 0.0009272222 39540.081 2.0463631e-12 -9179.5926 0 0.10368794 1.3476061e+09 35.753932
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2 67447.779 67447.776 0.00370884 80547.07 -1.1368684e-12 -13099.294 0 0.41474633 2.8529839e+09 143.01385
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3 3713046.5 3713046.5 0.0041850026 3803060.3 -1.29603e-10 -90013.788 0 0.46799388 1.4486958e+11 161.3748
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4 2445632.1 2445620 12.171486 2452194.4 -9.777068e-11 -6574.4062 0 1361.0937 -6.5572589e+08 469335.68
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5 2434860.1 2434845.9 14.215419 2433638.8 -1.0663825e-10 1207.1541 0 1589.6595 -359380.29 548150.31
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6 2444984.1 2444969.8 14.215428 2451100 5.1841198e-11 -6130.1373 0 1589.6605 -5.6327282e+08 548150.63
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7 2436128.7 2436110.9 17.793789 2434903.7 2.0190782e-10 1207.154 0 1989.8158 -221406.77 686133.18
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8 2444786.5 2444768.7 17.793798 2450583.8 -1.1027623e-10 -5815.0651 0 1989.8169 -5.0227031e+08 686133.54
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9 2437198.9 2437175.9 22.942086 2435968.8 2.2600943e-10 1207.1538 0 2565.5315 -22903.736 884652.88
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10 2444787.1 2444764.2 22.942097 2450333.1 -3.1832315e-11 -5568.9214 0 2565.5327 -4.5741803e+08 884653.3
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Loop time of 0.00158453 on 1 procs for 10 steps with 4 atoms
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Performance: 0.545 ns/day, 44.015 hours/ns, 6311.020 timesteps/s
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85.9% 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 | 0.00088882 | 0.00088882 | 0.00088882 | 0.0 | 56.09
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Neigh | 0 | 0 | 0 | 0.0 | 0.00
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Comm | 0.00031352 | 0.00031352 | 0.00031352 | 0.0 | 19.79
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Output | 0.00036216 | 0.00036216 | 0.00036216 | 0.0 | 22.86
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Modify | 5.9605e-06 | 5.9605e-06 | 5.9605e-06 | 0.0 | 0.38
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Other | | 1.407e-05 | | | 0.89
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Nlocal: 4 ave 4 max 4 min
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Histogram: 1 0 0 0 0 0 0 0 0 0
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Nghost: 596 ave 596 max 596 min
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Histogram: 1 0 0 0 0 0 0 0 0 0
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Neighs: 966 ave 966 max 966 min
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Histogram: 1 0 0 0 0 0 0 0 0 0
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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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