forked from lijiext/lammps
107 lines
4.0 KiB
Groff
107 lines
4.0 KiB
Groff
LAMMPS (5 Oct 2016)
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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 2 by 2 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 2 by 2 MPI processor grid
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9600 atoms
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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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WARNING: Using 12-bit tables for long-range coulomb (../kspace.cpp:316)
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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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2 neighbor list requests
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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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Memory usage per processor = 46.867 Mbytes
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Step PotEng c_q1 c_q2 v_qtot S/CPU
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0 -27457.215 0.85227886 -0.42613943 2.1373125e-11 0
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10 -27626.057 0.85486228 -0.42743114 3.0468073e-11 2.561772
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20 -27975.085 0.85968531 -0.42984266 9.777068e-11 2.1470405
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30 -28552.627 0.86755661 -0.4337783 1.2823875e-10 2.0585052
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40 -29133.643 0.87426387 -0.43713193 1.5506885e-10 2.0319632
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50 -29697.01 0.8794039 -0.43970195 2.1873348e-10 2.0350244
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60 -30342 0.88478594 -0.44239297 1.891749e-10 2.0793976
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70 -31081.139 0.89069733 -0.44534866 1.4688339e-10 2.1759002
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80 -31792.732 0.89506635 -0.44753317 1.4142643e-10 2.3320978
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90 -32424.752 0.89714841 -0.44857421 9.9134922e-11 2.2673305
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100 -32998.353 0.89755721 -0.44877861 1.5097612e-10 2.3389389
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Loop time of 45.6331 on 4 procs for 100 steps with 9600 atoms
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Performance: 0.019 ns/day, 1267.586 hours/ns, 2.191 timesteps/s
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99.9% CPU use with 4 MPI tasks x no 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 | 3.8297 | 3.8983 | 3.938 | 2.1 | 8.54
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Kspace | 24.434 | 24.579 | 24.78 | 2.9 | 53.86
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Neigh | 0 | 0 | 0 | 0.0 | 0.00
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Comm | 0.078239 | 0.31795 | 0.53069 | 30.8 | 0.70
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Output | 0.00097322 | 0.0010365 | 0.0011294 | 0.2 | 0.00
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Modify | 16.831 | 16.832 | 16.832 | 0.0 | 36.88
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Other | | 0.005259 | | | 0.01
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Nlocal: 2400 ave 2400 max 2400 min
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Histogram: 4 0 0 0 0 0 0 0 0 0
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Nghost: 11550 ave 11550 max 11550 min
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Histogram: 4 0 0 0 0 0 0 0 0 0
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Neighs: 735200 ave 740758 max 729642 min
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Histogram: 2 0 0 0 0 0 0 0 0 2
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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: 0:00:46
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