forked from lijiext/lammps
95 lines
4.0 KiB
Groff
95 lines
4.0 KiB
Groff
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LAMMPS (16 Mar 2018)
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OMP_NUM_THREADS environment is not set. Defaulting to 1 thread. (../comm.cpp:90)
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using 1 OpenMP thread(s) per MPI task
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# SiO2 for COMB potential
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units metal
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atom_style charge
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read_data data.comb
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triclinic box = (0 0 0) to (74.58 74.58 83.064) with tilt (0 0 0)
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1 by 2 by 2 MPI processor grid
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reading atoms ...
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32400 atoms
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mass 1 28.0855
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group type1 type 1
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10800 atoms in group type1
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compute charge1 type1 property/atom q
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compute q1 type1 reduce ave c_charge1
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mass 2 16.00
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group type2 type 2
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21600 atoms in group type2
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compute charge2 type2 property/atom q
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compute q2 type2 reduce ave c_charge2
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pair_style comb
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pair_coeff * * ffield.comb Si O
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neighbor 0.5 bin
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neigh_modify every 10 delay 0 check yes
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timestep 0.0002
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thermo_style custom step temp etotal pe evdwl ecoul c_q1 c_q2 press vol
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thermo_modify norm yes
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velocity all create 300.0 3482028
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fix 1 all nvt temp 300.0 300.0 0.1
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fix 2 all qeq/comb 10 0.001 file fq.out
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thermo 10
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run 100
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Neighbor list info ...
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update every 10 steps, delay 0 steps, check yes
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max neighbors/atom: 2000, page size: 100000
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master list distance cutoff = 12.5
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ghost atom cutoff = 12.5
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binsize = 6.25, bins = 12 12 14
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1 neighbor lists, perpetual/occasional/extra = 1 0 0
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(1) pair comb, 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) = 32.11 | 32.11 | 32.11 Mbytes
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Step Temp TotEng PotEng E_vdwl E_coul c_q1 c_q2 Press Volume
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0 300 -6.8032038 -6.8419806 4.6274455 -11.469426 2.8875895 -1.4437947 13386.415 462016.62
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10 273.21913 -6.8032489 -6.8385642 4.6221303 -11.460695 2.8872353 -1.4436176 13076.442 462016.62
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20 242.0051 -6.803367 -6.8346477 4.6208311 -11.455479 2.8870176 -1.4435087 12080.423 462016.62
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30 214.5618 -6.8034588 -6.8311922 4.620067 -11.451259 2.8870575 -1.4435287 10307.876 462016.62
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40 198.14521 -6.8035174 -6.8291289 4.6202931 -11.449422 2.8874526 -1.4437263 7765.732 462016.62
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50 197.15561 -6.8035468 -6.8290303 4.6219602 -11.450991 2.8883366 -1.4441683 4432.7134 462016.62
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60 212.04532 -6.8035584 -6.8309666 4.6260476 -11.457014 2.8896425 -1.4448212 324.71226 462016.62
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70 239.37999 -6.8035665 -6.8345078 4.6322984 -11.466806 2.8912723 -1.4456361 -4497.0492 462016.62
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80 272.98301 -6.803583 -6.8388677 4.6404093 -11.479277 2.8932784 -1.4466392 -9896.1704 462016.62
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90 305.77651 -6.8036184 -6.8431419 4.6512736 -11.494415 2.8953109 -1.4476554 -15675.983 462016.62
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100 331.58255 -6.8036753 -6.8465344 4.662727 -11.509261 2.897273 -1.4486365 -21675.515 462016.62
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Loop time of 131.437 on 4 procs for 100 steps with 32400 atoms
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Performance: 0.013 ns/day, 1825.518 hours/ns, 0.761 timesteps/s
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99.2% 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 | 28.847 | 28.874 | 28.913 | 0.5 | 21.97
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Neigh | 0.10981 | 0.11084 | 0.11145 | 0.2 | 0.08
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Comm | 0.28924 | 0.32866 | 0.3556 | 4.5 | 0.25
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Output | 0.0010426 | 0.0011656 | 0.0015302 | 0.6 | 0.00
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Modify | 102.12 | 102.12 | 102.12 | 0.0 | 77.69
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Other | | 0.003455 | | | 0.00
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Nlocal: 8100 ave 8110 max 8090 min
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Histogram: 1 0 0 0 1 1 0 0 0 1
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Nghost: 20725.2 ave 20772 max 20694 min
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Histogram: 1 1 0 0 1 0 0 0 0 1
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Neighs: 0 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: 4.63294e+06 ave 4.63866e+06 max 4.62736e+06 min
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Histogram: 1 0 0 0 1 1 0 0 0 1
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Total # of neighbors = 18531740
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Ave neighs/atom = 571.967
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Neighbor list builds = 1
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Dangerous builds = 0
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Total wall time: 0:02:21
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