forked from lijiext/lammps
117 lines
4.3 KiB
Groff
117 lines
4.3 KiB
Groff
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 pair reax/c
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# You can comment in/out various versions below
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#
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# 1) Fix qeq/shielded generates the same results compared to fix qeq/reax when
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# used with pair_style reax/c, provided that the QEq parameters are the same.
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#
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# 2) Fix qeq/point and fix qeq/dynamic generate comparable results provided that
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# the QEq parameters are the same. These two styles can also be used with
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# pair_style reax/c.
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units real
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atom_style charge
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read_data data.CHO
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orthogonal box = (0 0 0) to (25 25 25)
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1 by 1 by 1 MPI processor grid
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reading atoms ...
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105 atoms
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pair_style reax/c NULL checkqeq no
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pair_coeff * * ffield.reax.cho H C O
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Reading potential file ffield.reax.cho with DATE: 2011-02-18
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neighbor 1 bin
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neigh_modify every 1 delay 0 check yes
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group type1 type 1
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60 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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25 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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group type3 type 3
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20 atoms in group type3
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compute charge3 type3 property/atom q
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compute q3 type3 reduce ave c_charge3
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variable qtot equal count(type1)*c_q1+count(type2)*c_q2+count(type3)*c_q3
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thermo_style custom step pe c_q1 c_q2 c_q3 v_qtot
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thermo 1
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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/reax 1 0.0 10.0 1e-6 param.qeq.reax
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#fix 2 all qeq/shielded 1 10.0 1e-6 400 param.qeq1
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#fix 2 all qeq/point 1 10.0 1e-6 400 param.qeq1
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#fix 2 all qeq/dynamic 1 10.0 1e-3 100 param.qeq1
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timestep 0.25
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run 10
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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 = 11
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ghost atom cutoff = 11
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binsize = 5.5, bins = 5 5 5
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2 neighbor lists, perpetual/occasional/extra = 2 0 0
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(1) pair reax/c, perpetual
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attributes: half, newton off, ghost
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pair build: half/bin/newtoff/ghost
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stencil: half/ghost/bin/3d/newtoff
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bin: standard
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(2) fix qeq/reax, perpetual, copy from (1)
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attributes: half, newton off, ghost
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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) = 16.65 | 16.65 | 16.65 Mbytes
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Step PotEng c_q1 c_q2 c_q3 v_qtot
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0 -10226.557 0.095634063 -0.15658793 -0.091167279 4.4408921e-16
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1 -10225.799 0.095649584 -0.1566219 -0.091171371 7.1054274e-15
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2 -10223.656 0.095669731 -0.15666714 -0.091175264 -6.4392935e-15
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3 -10220.276 0.095691257 -0.15671597 -0.091178813 2.6645353e-15
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4 -10215.894 0.095714363 -0.15676887 -0.091182006 -3.1086245e-15
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5 -10210.804 0.095733863 -0.15681398 -0.09118412 6.6613381e-16
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6 -10205.342 0.095751253 -0.15685427 -0.091185918 -1.110223e-15
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7 -10199.848 0.095762028 -0.1568795 -0.091186707 8.8817842e-15
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8 -10194.646 0.095767243 -0.15689184 -0.091186932 -2.4424907e-15
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9 -10190.016 0.095760528 -0.15687664 -0.091185782 -4.4408921e-16
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10 -10186.168 0.095748006 -0.15684815 -0.09118383 1.110223e-15
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Loop time of 0.0322483 on 1 procs for 10 steps with 105 atoms
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Performance: 6.698 ns/day, 3.583 hours/ns, 310.094 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 | 0.026229 | 0.026229 | 0.026229 | 0.0 | 81.34
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Neigh | 0 | 0 | 0 | 0.0 | 0.00
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Comm | 5.2214e-05 | 5.2214e-05 | 5.2214e-05 | 0.0 | 0.16
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Output | 0.00027299 | 0.00027299 | 0.00027299 | 0.0 | 0.85
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Modify | 0.0056667 | 0.0056667 | 0.0056667 | 0.0 | 17.57
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Other | | 2.694e-05 | | | 0.08
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Nlocal: 105 ave 105 max 105 min
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Histogram: 1 0 0 0 0 0 0 0 0 0
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Nghost: 512 ave 512 max 512 min
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Histogram: 1 0 0 0 0 0 0 0 0 0
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Neighs: 3417 ave 3417 max 3417 min
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Histogram: 1 0 0 0 0 0 0 0 0 0
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Total # of neighbors = 3417
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Ave neighs/atom = 32.5429
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Neighbor list builds = 0
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Dangerous builds = 0
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Please see the log.cite file for references relevant to this simulation
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Total wall time: 0:00:00
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