forked from lijiext/lammps
119 lines
4.4 KiB
Groff
119 lines
4.4 KiB
Groff
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LAMMPS (27 Nov 2018)
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using 1 OpenMP thread(s) per MPI task
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# This example demonstrates the use of various fix qeq variants with
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# that defines and uses charges, in this case pair_style buck/coul/long
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units metal
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atom_style charge
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read_data data.aC
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orthogonal box = (0 0 0) to (25.1583 25.1583 28.0203)
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1 by 1 by 1 MPI processor grid
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reading atoms ...
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1200 atoms
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replicate 2 2 2
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orthogonal box = (0 0 0) to (50.3166 50.3166 56.0405)
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1 by 1 by 1 MPI processor grid
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9600 atoms
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Time spent = 0.00114894 secs
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pair_style buck/coul/long 12.0
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pair_coeff 2 2 1388.77 .3623188 175.0
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pair_coeff 1 2 18003 .2052124 133.5381
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pair_coeff 1 1 0 .1 0
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kspace_style ewald 1e-6
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neighbor 1.0 bin
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neigh_modify delay 0 every 1 check yes
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group type1 type 1
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3200 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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group type2 type 2
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6400 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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variable qtot equal count(type1)*c_q1+count(type2)*c_q2
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thermo_style custom step pe c_q1 c_q2 v_qtot spcpu
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thermo 10
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timestep 0.0001
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velocity all create 300.0 1281937
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fix 1 all nve
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#fix 2 all qeq/point 1 10 1.0e-6 100 param.qeq2
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#fix 2 all qeq/shielded 1 10 1.0e-6 100 param.qeq2
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#fix 2 all qeq/slater 1 10 1.0e-6 100 param.qeq2
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#fix 2 all qeq/dynamic 1 10 1.0e-4 100 param.qeq2
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fix 2 all qeq/fire 1 10 1.0e-4 100 param.qeq2
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run 100
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Ewald initialization ...
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using 12-bit tables for long-range coulomb (src/kspace.cpp:321)
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G vector (1/distance) = 0.305064
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estimated absolute RMS force accuracy = 2.07629e-05
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estimated relative force accuracy = 1.44191e-06
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KSpace vectors: actual max1d max3d = 13556 20 34460
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kxmax kymax kzmax = 18 18 20
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Neighbor list info ...
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update every 1 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 = 13
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ghost atom cutoff = 13
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binsize = 6.5, bins = 8 8 9
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2 neighbor lists, perpetual/occasional/extra = 2 0 0
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(1) pair buck/coul/long, perpetual
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attributes: half, newton on
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pair build: half/bin/atomonly/newton
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stencil: half/bin/3d/newton
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bin: standard
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(2) fix qeq/fire, perpetual, copy from (1)
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attributes: half, newton on
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pair build: copy
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stencil: none
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bin: none
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Per MPI rank memory allocation (min/avg/max) = 134 | 134 | 134 Mbytes
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Step PotEng c_q1 c_q2 v_qtot S/CPU
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0 -27457.219 0.85227886 -0.42613943 -2.1827873e-10 0
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10 -27626.057 0.85486228 -0.42743114 -2.0372681e-10 0.64313877
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20 -27975.085 0.85968531 -0.42984266 -1.036824e-10 0.55119179
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30 -28552.628 0.86755661 -0.4337783 1.3051249e-10 0.53160643
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40 -29133.643 0.87426387 -0.43713193 1.1368684e-10 0.53075341
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50 -29697.011 0.8794039 -0.43970195 1.200533e-10 0.52358127
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60 -30342.001 0.88478594 -0.44239297 6.002665e-11 0.5366762
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70 -31081.138 0.8906973 -0.44534865 -4.7293724e-11 0.55904546
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80 -31792.732 0.89506635 -0.44753317 -4.3200998e-11 0.59606079
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90 -32424.749 0.89714841 -0.44857421 -1.1596057e-10 0.58047419
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100 -32998.353 0.89755721 -0.44877861 -1.0231815e-10 0.59444001
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Loop time of 177.79 on 1 procs for 100 steps with 9600 atoms
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Performance: 0.005 ns/day, 4938.612 hours/ns, 0.562 timesteps/s
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99.8% 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 | 11.518 | 11.518 | 11.518 | 0.0 | 6.48
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Kspace | 107.37 | 107.37 | 107.37 | 0.0 | 60.39
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Neigh | 0 | 0 | 0 | 0.0 | 0.00
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Comm | 0.019721 | 0.019721 | 0.019721 | 0.0 | 0.01
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Output | 0.002218 | 0.002218 | 0.002218 | 0.0 | 0.00
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Modify | 58.869 | 58.869 | 58.869 | 0.0 | 33.11
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Other | | 0.007197 | | | 0.00
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Nlocal: 9600 ave 9600 max 9600 min
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Histogram: 1 0 0 0 0 0 0 0 0 0
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Nghost: 22125 ave 22125 max 22125 min
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Histogram: 1 0 0 0 0 0 0 0 0 0
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Neighs: 2.9408e+06 ave 2.9408e+06 max 2.9408e+06 min
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Histogram: 1 0 0 0 0 0 0 0 0 0
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Total # of neighbors = 2940800
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Ave neighs/atom = 306.333
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Neighbor list builds = 0
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Dangerous builds = 0
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Total wall time: 0:03:01
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