mirror of https://github.com/lammps/lammps.git
651 lines
24 KiB
Groff
651 lines
24 KiB
Groff
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LAMMPS (8 Apr 2021)
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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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# a pair style using 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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Reading data file ...
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orthogonal box = (0.0000000 0.0000000 0.0000000) to (25.158320 25.158320 28.020256)
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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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read_data CPU = 0.009 seconds
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#replicate 2 2 2
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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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fix 2 all qeq/shielded 1 10 1.0e-20 10 param.qeq2
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include buck.inc
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kspace_style pppm 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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400 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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800 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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variable nqeq equal f_2
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thermo_style custom step pe c_q1 c_q2 v_qtot v_nqeq
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thermo 10
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thermo_modify format line "%4d %12.9g %12.8f %12.8f %16.12f %6.0f"
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timestep 0.0001
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fix 1 all nve
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velocity all create 300.0 1281937
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run 0 post no
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PPPM initialization ...
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using 12-bit tables for long-range coulomb (src/kspace.cpp:339)
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G vector (1/distance) = 0.30705229
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grid = 48 48 54
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stencil order = 5
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estimated absolute RMS force accuracy = 1.8909403e-05
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estimated relative force accuracy = 1.3131854e-06
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using double precision FFTW3
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3d grid and FFT values/proc = 184525 124416
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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 = 4 4 5
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2 neighbor lists, perpetual/occasional/extra = 2 0 0
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(1) pair buck/coul/long, perpetual, half/full from (2)
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attributes: half, newton on
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pair build: halffull/newton
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stencil: none
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bin: none
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(2) fix qeq/shielded, 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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WARNING: Fix qeq CG convergence failed (4.357840257025601e-19) after 10 iterations at step 0 (src/QEQ/fix_qeq.cpp:410)
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WARNING: Fix qeq CG convergence failed (5.274094378414531e-18) after 10 iterations at step 0 (src/QEQ/fix_qeq.cpp:410)
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Per MPI rank memory allocation (min/avg/max) = 38.75 | 38.75 | 38.75 Mbytes
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Step PotEng c_q1 c_q2 v_qtot v_nqeq
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0 -2879.00327 0.76536977 -0.38268489 0.000000000000 10
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Loop time of 1.66893e-06 on 1 procs for 0 steps with 1200 atoms
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write_restart qeq.restart
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System init for write_restart ...
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PPPM initialization ...
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using 12-bit tables for long-range coulomb (src/kspace.cpp:339)
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G vector (1/distance) = 0.27644401
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grid = 27 27 30
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stencil order = 5
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estimated absolute RMS force accuracy = 1.4502702e-05
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estimated relative force accuracy = 1.0071569e-06
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using double precision FFTW3
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3d grid and FFT values/proc = 42772 21870
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clear
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using 1 OpenMP thread(s) per MPI task
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print "Using fix qeq/point"
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Using fix qeq/point
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read_restart qeq.restart
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Reading restart file ...
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restart file = 8 Apr 2021, LAMMPS = 8 Apr 2021
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restoring atom style charge from restart
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orthogonal box = (0.0000000 0.0000000 0.0000000) to (25.158320 25.158320 28.020256)
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1 by 1 by 1 MPI processor grid
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restoring pair style buck/coul/long from restart
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1200 atoms
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read_restart CPU = 0.001 seconds
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fix 2 all qeq/point 1 10 1.0e-6 100 param.qeq2
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include buck.inc
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kspace_style pppm 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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400 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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800 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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variable nqeq equal f_2
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thermo_style custom step pe c_q1 c_q2 v_qtot v_nqeq
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thermo 10
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thermo_modify format line "%4d %12.9g %12.8f %12.8f %16.12f %6.0f"
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timestep 0.0001
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fix 1 all nve
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run 100
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PPPM initialization ...
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using 12-bit tables for long-range coulomb (src/kspace.cpp:339)
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G vector (1/distance) = 0.27644401
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grid = 27 27 30
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stencil order = 5
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estimated absolute RMS force accuracy = 1.4502702e-05
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estimated relative force accuracy = 1.0071569e-06
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using double precision FFTW3
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3d grid and FFT values/proc = 42772 21870
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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 = 4 4 5
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2 neighbor lists, perpetual/occasional/extra = 2 0 0
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(1) pair buck/coul/long, perpetual, half/full from (2)
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attributes: half, newton on
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pair build: halffull/newton
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stencil: none
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bin: none
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(2) fix qeq/point, 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) = 24.69 | 24.69 | 24.69 Mbytes
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Step PotEng c_q1 c_q2 v_qtot v_nqeq
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0 -3432.17988 0.85228288 -0.42614144 -0.000000000000 3
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10 -3452.03328 0.85475605 -0.42737803 -0.000000000000 8
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20 -3497.57515 0.85994936 -0.42997468 0.000000000000 8
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30 -3568.22095 0.86767937 -0.43383969 0.000000000001 8
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40 -3633.24956 0.87335551 -0.43667775 0.000000000000 8
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50 -3700.10219 0.87805056 -0.43902528 0.000000000000 8
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60 -3784.36769 0.88402303 -0.44201151 -0.000000000000 8
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70 -3877.51378 0.89008950 -0.44504475 0.000000000000 8
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80 -3965.29722 0.89431515 -0.44715757 -0.000000000001 8
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90 -4048.36764 0.89698588 -0.44849294 0.000000000000 8
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100 -4118.65809 0.89719102 -0.44859551 0.000000000000 8
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Loop time of 11.5935 on 1 procs for 100 steps with 1200 atoms
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Performance: 0.075 ns/day, 322.041 hours/ns, 8.626 timesteps/s
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99.9% 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 | 2.8257 | 2.8257 | 2.8257 | 0.0 | 24.37
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Kspace | 1.2136 | 1.2136 | 1.2136 | 0.0 | 10.47
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Neigh | 0 | 0 | 0 | 0.0 | 0.00
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Comm | 0.015541 | 0.015541 | 0.015541 | 0.0 | 0.13
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Output | 0.0014489 | 0.0014489 | 0.0014489 | 0.0 | 0.01
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Modify | 7.5351 | 7.5351 | 7.5351 | 0.0 | 64.99
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Other | | 0.00206 | | | 0.02
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Nlocal: 1200.00 ave 1200 max 1200 min
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Histogram: 1 0 0 0 0 0 0 0 0 0
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Nghost: 8100.00 ave 8100 max 8100 min
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Histogram: 1 0 0 0 0 0 0 0 0 0
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Neighs: 367600.0 ave 367600 max 367600 min
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Histogram: 1 0 0 0 0 0 0 0 0 0
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FullNghs: 735200.0 ave 735200 max 735200 min
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Histogram: 1 0 0 0 0 0 0 0 0 0
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Total # of neighbors = 735200
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Ave neighs/atom = 612.66667
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Neighbor list builds = 0
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Dangerous builds = 0
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clear
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using 1 OpenMP thread(s) per MPI task
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print "Using fix qeq/shielded"
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Using fix qeq/shielded
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read_restart qeq.restart
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Reading restart file ...
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restart file = 8 Apr 2021, LAMMPS = 8 Apr 2021
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restoring atom style charge from restart
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orthogonal box = (0.0000000 0.0000000 0.0000000) to (25.158320 25.158320 28.020256)
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1 by 1 by 1 MPI processor grid
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restoring pair style buck/coul/long from restart
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1200 atoms
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read_restart CPU = 0.001 seconds
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fix 2 all qeq/shielded 1 10 1.0e-6 100 param.qeq2
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include buck.inc
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kspace_style pppm 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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400 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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800 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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variable nqeq equal f_2
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thermo_style custom step pe c_q1 c_q2 v_qtot v_nqeq
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thermo 10
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thermo_modify format line "%4d %12.9g %12.8f %12.8f %16.12f %6.0f"
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timestep 0.0001
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fix 1 all nve
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run 100
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PPPM initialization ...
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using 12-bit tables for long-range coulomb (src/kspace.cpp:339)
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G vector (1/distance) = 0.27644401
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grid = 27 27 30
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stencil order = 5
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estimated absolute RMS force accuracy = 1.4502702e-05
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estimated relative force accuracy = 1.0071569e-06
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using double precision FFTW3
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3d grid and FFT values/proc = 42772 21870
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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 = 4 4 5
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2 neighbor lists, perpetual/occasional/extra = 2 0 0
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(1) pair buck/coul/long, perpetual, half/full from (2)
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attributes: half, newton on
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pair build: halffull/newton
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stencil: none
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bin: none
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(2) fix qeq/shielded, 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) = 24.69 | 24.69 | 24.69 Mbytes
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Step PotEng c_q1 c_q2 v_qtot v_nqeq
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0 -2879.00309 0.76536977 -0.38268489 -0.000000000000 3
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10 -2882.50998 0.76536972 -0.38268486 0.000000000000 2
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20 -2893.89472 0.76536950 -0.38268475 0.000000000000 2
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30 -2913.6181 0.76536875 -0.38268438 0.000000000001 1
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40 -2942.24129 0.76536939 -0.38268470 -0.000000000001 1
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50 -2980.18817 0.76536780 -0.38268390 0.000000000000 2
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60 -3027.60957 0.76536804 -0.38268402 0.000000000000 2
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70 -3084.12552 0.76536573 -0.38268287 0.000000000000 2
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80 -3148.8697 0.76536550 -0.38268275 0.000000000001 1
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90 -3220.43086 0.76536380 -0.38268190 0.000000000000 2
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100 -3297.0618 0.76536251 -0.38268126 0.000000000000 2
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Loop time of 7.93936 on 1 procs for 100 steps with 1200 atoms
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Performance: 0.109 ns/day, 220.538 hours/ns, 12.595 timesteps/s
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99.9% 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 | 2.8061 | 2.8061 | 2.8061 | 0.0 | 35.34
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Kspace | 1.2176 | 1.2176 | 1.2176 | 0.0 | 15.34
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Neigh | 0 | 0 | 0 | 0.0 | 0.00
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Comm | 0.015528 | 0.015528 | 0.015528 | 0.0 | 0.20
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Output | 0.0014365 | 0.0014365 | 0.0014365 | 0.0 | 0.02
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Modify | 3.8966 | 3.8966 | 3.8966 | 0.0 | 49.08
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Other | | 0.002076 | | | 0.03
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Nlocal: 1200.00 ave 1200 max 1200 min
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Histogram: 1 0 0 0 0 0 0 0 0 0
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Nghost: 8100.00 ave 8100 max 8100 min
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Histogram: 1 0 0 0 0 0 0 0 0 0
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Neighs: 367600.0 ave 367600 max 367600 min
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Histogram: 1 0 0 0 0 0 0 0 0 0
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FullNghs: 735200.0 ave 735200 max 735200 min
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Histogram: 1 0 0 0 0 0 0 0 0 0
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Total # of neighbors = 735200
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Ave neighs/atom = 612.66667
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Neighbor list builds = 0
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Dangerous builds = 0
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clear
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using 1 OpenMP thread(s) per MPI task
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print "Using fix qeq/slater"
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Using fix qeq/slater
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read_restart qeq.restart
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Reading restart file ...
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restart file = 8 Apr 2021, LAMMPS = 8 Apr 2021
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restoring atom style charge from restart
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orthogonal box = (0.0000000 0.0000000 0.0000000) to (25.158320 25.158320 28.020256)
|
||
|
|
1 by 1 by 1 MPI processor grid
|
||
|
|
restoring pair style buck/coul/long from restart
|
||
|
|
1200 atoms
|
||
|
|
read_restart CPU = 0.001 seconds
|
||
|
|
fix 2 all qeq/shielded 1 10 1.0e-6 100 param.qeq2
|
||
|
|
include buck.inc
|
||
|
|
|
||
|
|
kspace_style pppm 1e-6
|
||
|
|
|
||
|
|
neighbor 1.0 bin
|
||
|
|
neigh_modify delay 0 every 1 check yes
|
||
|
|
|
||
|
|
group type1 type 1
|
||
|
|
400 atoms in group type1
|
||
|
|
compute charge1 type1 property/atom q
|
||
|
|
compute q1 type1 reduce ave c_charge1
|
||
|
|
group type2 type 2
|
||
|
|
800 atoms in group type2
|
||
|
|
compute charge2 type2 property/atom q
|
||
|
|
compute q2 type2 reduce ave c_charge2
|
||
|
|
variable qtot equal count(type1)*c_q1+count(type2)*c_q2
|
||
|
|
variable nqeq equal f_2
|
||
|
|
|
||
|
|
thermo_style custom step pe c_q1 c_q2 v_qtot v_nqeq
|
||
|
|
thermo 10
|
||
|
|
thermo_modify format line "%4d %12.9g %12.8f %12.8f %16.12f %6.0f"
|
||
|
|
|
||
|
|
timestep 0.0001
|
||
|
|
|
||
|
|
fix 1 all nve
|
||
|
|
|
||
|
|
run 100
|
||
|
|
PPPM initialization ...
|
||
|
|
using 12-bit tables for long-range coulomb (src/kspace.cpp:339)
|
||
|
|
G vector (1/distance) = 0.27644401
|
||
|
|
grid = 27 27 30
|
||
|
|
stencil order = 5
|
||
|
|
estimated absolute RMS force accuracy = 1.4502702e-05
|
||
|
|
estimated relative force accuracy = 1.0071569e-06
|
||
|
|
using double precision FFTW3
|
||
|
|
3d grid and FFT values/proc = 42772 21870
|
||
|
|
Neighbor list info ...
|
||
|
|
update every 1 steps, delay 0 steps, check yes
|
||
|
|
max neighbors/atom: 2000, page size: 100000
|
||
|
|
master list distance cutoff = 13
|
||
|
|
ghost atom cutoff = 13
|
||
|
|
binsize = 6.5, bins = 4 4 5
|
||
|
|
2 neighbor lists, perpetual/occasional/extra = 2 0 0
|
||
|
|
(1) pair buck/coul/long, perpetual, half/full from (2)
|
||
|
|
attributes: half, newton on
|
||
|
|
pair build: halffull/newton
|
||
|
|
stencil: none
|
||
|
|
bin: none
|
||
|
|
(2) fix qeq/shielded, perpetual
|
||
|
|
attributes: full, newton on
|
||
|
|
pair build: full/bin/atomonly
|
||
|
|
stencil: full/bin/3d
|
||
|
|
bin: standard
|
||
|
|
Per MPI rank memory allocation (min/avg/max) = 24.69 | 24.69 | 24.69 Mbytes
|
||
|
|
Step PotEng c_q1 c_q2 v_qtot v_nqeq
|
||
|
|
0 -2879.00309 0.76536977 -0.38268489 -0.000000000000 3
|
||
|
|
10 -2882.50998 0.76536972 -0.38268486 0.000000000000 2
|
||
|
|
20 -2893.89472 0.76536950 -0.38268475 0.000000000000 2
|
||
|
|
30 -2913.6181 0.76536875 -0.38268438 0.000000000001 1
|
||
|
|
40 -2942.24129 0.76536939 -0.38268470 -0.000000000001 1
|
||
|
|
50 -2980.18817 0.76536780 -0.38268390 0.000000000000 2
|
||
|
|
60 -3027.60957 0.76536804 -0.38268402 0.000000000000 2
|
||
|
|
70 -3084.12552 0.76536573 -0.38268287 0.000000000000 2
|
||
|
|
80 -3148.8697 0.76536550 -0.38268275 0.000000000001 1
|
||
|
|
90 -3220.43086 0.76536380 -0.38268190 0.000000000000 2
|
||
|
|
100 -3297.0618 0.76536251 -0.38268126 0.000000000000 2
|
||
|
|
Loop time of 7.9652 on 1 procs for 100 steps with 1200 atoms
|
||
|
|
|
||
|
|
Performance: 0.108 ns/day, 221.256 hours/ns, 12.555 timesteps/s
|
||
|
|
99.9% CPU use with 1 MPI tasks x 1 OpenMP threads
|
||
|
|
|
||
|
|
MPI task timing breakdown:
|
||
|
|
Section | min time | avg time | max time |%varavg| %total
|
||
|
|
---------------------------------------------------------------
|
||
|
|
Pair | 2.809 | 2.809 | 2.809 | 0.0 | 35.27
|
||
|
|
Kspace | 1.2214 | 1.2214 | 1.2214 | 0.0 | 15.33
|
||
|
|
Neigh | 0 | 0 | 0 | 0.0 | 0.00
|
||
|
|
Comm | 0.015635 | 0.015635 | 0.015635 | 0.0 | 0.20
|
||
|
|
Output | 0.0014393 | 0.0014393 | 0.0014393 | 0.0 | 0.02
|
||
|
|
Modify | 3.9157 | 3.9157 | 3.9157 | 0.0 | 49.16
|
||
|
|
Other | | 0.002091 | | | 0.03
|
||
|
|
|
||
|
|
Nlocal: 1200.00 ave 1200 max 1200 min
|
||
|
|
Histogram: 1 0 0 0 0 0 0 0 0 0
|
||
|
|
Nghost: 8100.00 ave 8100 max 8100 min
|
||
|
|
Histogram: 1 0 0 0 0 0 0 0 0 0
|
||
|
|
Neighs: 367600.0 ave 367600 max 367600 min
|
||
|
|
Histogram: 1 0 0 0 0 0 0 0 0 0
|
||
|
|
FullNghs: 735200.0 ave 735200 max 735200 min
|
||
|
|
Histogram: 1 0 0 0 0 0 0 0 0 0
|
||
|
|
|
||
|
|
Total # of neighbors = 735200
|
||
|
|
Ave neighs/atom = 612.66667
|
||
|
|
Neighbor list builds = 0
|
||
|
|
Dangerous builds = 0
|
||
|
|
|
||
|
|
clear
|
||
|
|
using 1 OpenMP thread(s) per MPI task
|
||
|
|
|
||
|
|
print "Using fix qeq/dynamic"
|
||
|
|
Using fix qeq/dynamic
|
||
|
|
read_restart qeq.restart
|
||
|
|
Reading restart file ...
|
||
|
|
restart file = 8 Apr 2021, LAMMPS = 8 Apr 2021
|
||
|
|
restoring atom style charge from restart
|
||
|
|
orthogonal box = (0.0000000 0.0000000 0.0000000) to (25.158320 25.158320 28.020256)
|
||
|
|
1 by 1 by 1 MPI processor grid
|
||
|
|
restoring pair style buck/coul/long from restart
|
||
|
|
1200 atoms
|
||
|
|
read_restart CPU = 0.001 seconds
|
||
|
|
fix 2 all qeq/dynamic 1 10 1.0e-3 100 param.qeq2
|
||
|
|
include buck.inc
|
||
|
|
|
||
|
|
kspace_style pppm 1e-6
|
||
|
|
|
||
|
|
neighbor 1.0 bin
|
||
|
|
neigh_modify delay 0 every 1 check yes
|
||
|
|
|
||
|
|
group type1 type 1
|
||
|
|
400 atoms in group type1
|
||
|
|
compute charge1 type1 property/atom q
|
||
|
|
compute q1 type1 reduce ave c_charge1
|
||
|
|
group type2 type 2
|
||
|
|
800 atoms in group type2
|
||
|
|
compute charge2 type2 property/atom q
|
||
|
|
compute q2 type2 reduce ave c_charge2
|
||
|
|
variable qtot equal count(type1)*c_q1+count(type2)*c_q2
|
||
|
|
variable nqeq equal f_2
|
||
|
|
|
||
|
|
thermo_style custom step pe c_q1 c_q2 v_qtot v_nqeq
|
||
|
|
thermo 10
|
||
|
|
thermo_modify format line "%4d %12.9g %12.8f %12.8f %16.12f %6.0f"
|
||
|
|
|
||
|
|
timestep 0.0001
|
||
|
|
|
||
|
|
fix 1 all nve
|
||
|
|
|
||
|
|
run 100
|
||
|
|
PPPM initialization ...
|
||
|
|
using 12-bit tables for long-range coulomb (src/kspace.cpp:339)
|
||
|
|
G vector (1/distance) = 0.27644401
|
||
|
|
grid = 27 27 30
|
||
|
|
stencil order = 5
|
||
|
|
estimated absolute RMS force accuracy = 1.4502702e-05
|
||
|
|
estimated relative force accuracy = 1.0071569e-06
|
||
|
|
using double precision FFTW3
|
||
|
|
3d grid and FFT values/proc = 42772 21870
|
||
|
|
Neighbor list info ...
|
||
|
|
update every 1 steps, delay 0 steps, check yes
|
||
|
|
max neighbors/atom: 2000, page size: 100000
|
||
|
|
master list distance cutoff = 13
|
||
|
|
ghost atom cutoff = 13
|
||
|
|
binsize = 6.5, bins = 4 4 5
|
||
|
|
2 neighbor lists, perpetual/occasional/extra = 2 0 0
|
||
|
|
(1) pair buck/coul/long, perpetual
|
||
|
|
attributes: half, newton on
|
||
|
|
pair build: half/bin/atomonly/newton
|
||
|
|
stencil: half/bin/3d/newton
|
||
|
|
bin: standard
|
||
|
|
(2) fix qeq/dynamic, perpetual, copy from (1)
|
||
|
|
attributes: half, newton on
|
||
|
|
pair build: copy
|
||
|
|
stencil: none
|
||
|
|
bin: none
|
||
|
|
Per MPI rank memory allocation (min/avg/max) = 17.87 | 17.87 | 17.87 Mbytes
|
||
|
|
Step PotEng c_q1 c_q2 v_qtot v_nqeq
|
||
|
|
0 -3432.38094 0.85231286 -0.42615643 0.000000000001 43
|
||
|
|
10 -3452.05217 0.85475894 -0.42737947 -0.000000000001 17
|
||
|
|
20 -3497.8643 0.85999180 -0.42999590 -0.000000000007 22
|
||
|
|
30 -3568.53169 0.86772479 -0.43386239 -0.000000000006 22
|
||
|
|
40 -3633.43753 0.87338291 -0.43669146 -0.000000000006 22
|
||
|
|
50 -3700.27953 0.87807632 -0.43903816 -0.000000000005 22
|
||
|
|
60 -3784.4004 0.88402822 -0.44201411 0.000000000002 17
|
||
|
|
70 -3877.73706 0.89012201 -0.44506100 0.000000000002 22
|
||
|
|
80 -3965.36111 0.89432486 -0.44716243 0.000000000008 17
|
||
|
|
90 -4048.57901 0.89701688 -0.44850844 -0.000000000004 22
|
||
|
|
100 -4118.62736 0.89718691 -0.44859346 -0.000000000026 17
|
||
|
|
Loop time of 18.5333 on 1 procs for 100 steps with 1200 atoms
|
||
|
|
|
||
|
|
Performance: 0.047 ns/day, 514.815 hours/ns, 5.396 timesteps/s
|
||
|
|
99.9% CPU use with 1 MPI tasks x 1 OpenMP threads
|
||
|
|
|
||
|
|
MPI task timing breakdown:
|
||
|
|
Section | min time | avg time | max time |%varavg| %total
|
||
|
|
---------------------------------------------------------------
|
||
|
|
Pair | 2.8268 | 2.8268 | 2.8268 | 0.0 | 15.25
|
||
|
|
Kspace | 1.2138 | 1.2138 | 1.2138 | 0.0 | 6.55
|
||
|
|
Neigh | 0 | 0 | 0 | 0.0 | 0.00
|
||
|
|
Comm | 0.015407 | 0.015407 | 0.015407 | 0.0 | 0.08
|
||
|
|
Output | 0.0014303 | 0.0014303 | 0.0014303 | 0.0 | 0.01
|
||
|
|
Modify | 14.474 | 14.474 | 14.474 | 0.0 | 78.10
|
||
|
|
Other | | 0.001973 | | | 0.01
|
||
|
|
|
||
|
|
Nlocal: 1200.00 ave 1200 max 1200 min
|
||
|
|
Histogram: 1 0 0 0 0 0 0 0 0 0
|
||
|
|
Nghost: 8100.00 ave 8100 max 8100 min
|
||
|
|
Histogram: 1 0 0 0 0 0 0 0 0 0
|
||
|
|
Neighs: 367600.0 ave 367600 max 367600 min
|
||
|
|
Histogram: 1 0 0 0 0 0 0 0 0 0
|
||
|
|
|
||
|
|
Total # of neighbors = 367600
|
||
|
|
Ave neighs/atom = 306.33333
|
||
|
|
Neighbor list builds = 0
|
||
|
|
Dangerous builds = 0
|
||
|
|
|
||
|
|
clear
|
||
|
|
using 1 OpenMP thread(s) per MPI task
|
||
|
|
|
||
|
|
print "Using fix qeq/fire"
|
||
|
|
Using fix qeq/fire
|
||
|
|
read_restart qeq.restart
|
||
|
|
Reading restart file ...
|
||
|
|
restart file = 8 Apr 2021, LAMMPS = 8 Apr 2021
|
||
|
|
restoring atom style charge from restart
|
||
|
|
orthogonal box = (0.0000000 0.0000000 0.0000000) to (25.158320 25.158320 28.020256)
|
||
|
|
1 by 1 by 1 MPI processor grid
|
||
|
|
restoring pair style buck/coul/long from restart
|
||
|
|
1200 atoms
|
||
|
|
read_restart CPU = 0.001 seconds
|
||
|
|
fix 2 all qeq/fire 1 10 1.0e-3 100 param.qeq2
|
||
|
|
include buck.inc
|
||
|
|
|
||
|
|
kspace_style pppm 1e-6
|
||
|
|
|
||
|
|
neighbor 1.0 bin
|
||
|
|
neigh_modify delay 0 every 1 check yes
|
||
|
|
|
||
|
|
group type1 type 1
|
||
|
|
400 atoms in group type1
|
||
|
|
compute charge1 type1 property/atom q
|
||
|
|
compute q1 type1 reduce ave c_charge1
|
||
|
|
group type2 type 2
|
||
|
|
800 atoms in group type2
|
||
|
|
compute charge2 type2 property/atom q
|
||
|
|
compute q2 type2 reduce ave c_charge2
|
||
|
|
variable qtot equal count(type1)*c_q1+count(type2)*c_q2
|
||
|
|
variable nqeq equal f_2
|
||
|
|
|
||
|
|
thermo_style custom step pe c_q1 c_q2 v_qtot v_nqeq
|
||
|
|
thermo 10
|
||
|
|
thermo_modify format line "%4d %12.9g %12.8f %12.8f %16.12f %6.0f"
|
||
|
|
|
||
|
|
timestep 0.0001
|
||
|
|
|
||
|
|
fix 1 all nve
|
||
|
|
|
||
|
|
run 100
|
||
|
|
PPPM initialization ...
|
||
|
|
using 12-bit tables for long-range coulomb (src/kspace.cpp:339)
|
||
|
|
G vector (1/distance) = 0.27644401
|
||
|
|
grid = 27 27 30
|
||
|
|
stencil order = 5
|
||
|
|
estimated absolute RMS force accuracy = 1.4502702e-05
|
||
|
|
estimated relative force accuracy = 1.0071569e-06
|
||
|
|
using double precision FFTW3
|
||
|
|
3d grid and FFT values/proc = 42772 21870
|
||
|
|
Neighbor list info ...
|
||
|
|
update every 1 steps, delay 0 steps, check yes
|
||
|
|
max neighbors/atom: 2000, page size: 100000
|
||
|
|
master list distance cutoff = 13
|
||
|
|
ghost atom cutoff = 13
|
||
|
|
binsize = 6.5, bins = 4 4 5
|
||
|
|
2 neighbor lists, perpetual/occasional/extra = 2 0 0
|
||
|
|
(1) pair buck/coul/long, perpetual
|
||
|
|
attributes: half, newton on
|
||
|
|
pair build: half/bin/atomonly/newton
|
||
|
|
stencil: half/bin/3d/newton
|
||
|
|
bin: standard
|
||
|
|
(2) fix qeq/fire, perpetual, copy from (1)
|
||
|
|
attributes: half, newton on
|
||
|
|
pair build: copy
|
||
|
|
stencil: none
|
||
|
|
bin: none
|
||
|
|
Per MPI rank memory allocation (min/avg/max) = 17.87 | 17.87 | 17.87 Mbytes
|
||
|
|
Step PotEng c_q1 c_q2 v_qtot v_nqeq
|
||
|
|
0 -3432.06113 0.85226679 -0.42613339 0.000000000004 37
|
||
|
|
10 -3452.0494 0.85475813 -0.42737906 0.000000000001 10
|
||
|
|
20 -3497.83503 0.85998739 -0.42999370 0.000000000003 13
|
||
|
|
30 -3568.47507 0.86771599 -0.43385799 0.000000000004 13
|
||
|
|
40 -3633.35368 0.87337029 -0.43668514 0.000000000004 13
|
||
|
|
50 -3700.15601 0.87805847 -0.43902924 0.000000000005 13
|
||
|
|
60 -3784.32042 0.88401635 -0.44200818 0.000000000000 11
|
||
|
|
70 -3877.59818 0.89010162 -0.44505081 0.000000000000 13
|
||
|
|
80 -3965.28426 0.89431356 -0.44715678 0.000000000000 11
|
||
|
|
90 -4048.3338 0.89698069 -0.44849034 0.000000000001 13
|
||
|
|
100 -4118.63638 0.89718818 -0.44859409 0.000000000003 12
|
||
|
|
Loop time of 13.0492 on 1 procs for 100 steps with 1200 atoms
|
||
|
|
|
||
|
|
Performance: 0.066 ns/day, 362.479 hours/ns, 7.663 timesteps/s
|
||
|
|
99.9% CPU use with 1 MPI tasks x 1 OpenMP threads
|
||
|
|
|
||
|
|
MPI task timing breakdown:
|
||
|
|
Section | min time | avg time | max time |%varavg| %total
|
||
|
|
---------------------------------------------------------------
|
||
|
|
Pair | 2.7996 | 2.7996 | 2.7996 | 0.0 | 21.45
|
||
|
|
Kspace | 1.2141 | 1.2141 | 1.2141 | 0.0 | 9.30
|
||
|
|
Neigh | 0 | 0 | 0 | 0.0 | 0.00
|
||
|
|
Comm | 0.015527 | 0.015527 | 0.015527 | 0.0 | 0.12
|
||
|
|
Output | 0.0014405 | 0.0014405 | 0.0014405 | 0.0 | 0.01
|
||
|
|
Modify | 9.0166 | 9.0166 | 9.0166 | 0.0 | 69.10
|
||
|
|
Other | | 0.001981 | | | 0.02
|
||
|
|
|
||
|
|
Nlocal: 1200.00 ave 1200 max 1200 min
|
||
|
|
Histogram: 1 0 0 0 0 0 0 0 0 0
|
||
|
|
Nghost: 8100.00 ave 8100 max 8100 min
|
||
|
|
Histogram: 1 0 0 0 0 0 0 0 0 0
|
||
|
|
Neighs: 367600.0 ave 367600 max 367600 min
|
||
|
|
Histogram: 1 0 0 0 0 0 0 0 0 0
|
||
|
|
|
||
|
|
Total # of neighbors = 367600
|
||
|
|
Ave neighs/atom = 306.33333
|
||
|
|
Neighbor list builds = 0
|
||
|
|
Dangerous builds = 0
|
||
|
|
Total wall time: 0:01:00
|