197 lines
9.1 KiB
Groff
197 lines
9.1 KiB
Groff
LAMMPS (28 Feb 2019)
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OMP_NUM_THREADS environment is not set. Defaulting to 1 thread. (src/comm.cpp:88)
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using 1 OpenMP thread(s) per MPI task
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# Test case / example for fix electron/stopping
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# One fast atom, no other interactions.
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# Stopping only applied in a smaller box in the middle.
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#
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# Also uses fix dt/reset, as one should when energies are high
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# enough to require electronic stopping.
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units metal
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boundary p p p
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timestep 0.0001
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lattice fcc 1
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Lattice spacing in x,y,z = 1 1 1
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region rbox block -100 100 -100 100 -100 100
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region rsmallbox block -90 90 -90 90 -90 90
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create_box 1 rbox
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Created orthogonal box = (-100 -100 -100) to (100 100 100)
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1 by 1 by 1 MPI processor grid
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mass 1 28.0855
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create_atoms 1 single 0 0 0
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Created 1 atoms
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create_atoms CPU = 4.05312e-06 secs
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velocity all set 1120 1620 389
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pair_style zero 1
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pair_coeff * * 1
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fix fdt all dt/reset 1 NULL 0.001 0.1 emax 20.0
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fix fel all electron/stopping 1.0 Si.Si.elstop minneigh 0 region rsmallbox
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fix fnve all nve
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compute ek all ke/atom
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compute ektot all reduce sum c_ek
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thermo 100
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thermo_style custom step time dt f_fel c_ektot
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#dump mydump all custom 200 elstop.only.dump id x y z vx vy vz fx fy fz c_ek
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run 10000
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Neighbor list info ...
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update every 1 steps, delay 10 steps, check yes
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max neighbors/atom: 2000, page size: 100000
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master list distance cutoff = 3
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ghost atom cutoff = 3
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binsize = 1.5, bins = 134 134 134
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2 neighbor lists, perpetual/occasional/extra = 1 1 0
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(1) pair zero, 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 electron/stopping, occasional
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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) = 13.31 | 13.31 | 13.31 Mbytes
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Step Time Dt f_fel c_ektot
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0 0 4.98128e-05 0 5865.5525
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100 0.0049972222 5.0137252e-05 76.048699 5789.883
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200 0.010027278 5.0467945e-05 151.67477 5714.2548
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300 0.015090636 5.0803375e-05 226.8806 5639.0469
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400 0.020187777 5.1143663e-05 301.6685 5564.2569
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500 0.025319192 5.1488933e-05 376.04082 5489.8825
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600 0.030485386 5.1839314e-05 449.99984 5415.9215
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700 0.035686876 5.2194938e-05 523.54788 5342.3714
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800 0.040924195 5.2555944e-05 596.68721 5269.23
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900 0.046197886 5.2922477e-05 669.42011 5196.4951
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1000 0.05150851 5.3294685e-05 741.74883 5124.1643
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1100 0.056856642 5.3672723e-05 813.67563 5052.2355
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1200 0.062229338 5.3731851e-05 824.43012 5041.1224
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1300 0.067602524 5.3731851e-05 824.43012 5041.1224
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1400 0.072978188 5.387166e-05 850.91948 5014.9907
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1500 0.07838447 5.425887e-05 922.23961 4943.6685
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1600 0.08382978 5.4652329e-05 993.16341 4872.7428
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1700 0.089299984 5.4705935e-05 1002.3545 4863.198
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1800 0.094770578 5.4705935e-05 1002.3545 4863.198
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1900 0.10024117 5.4705935e-05 1002.3545 4863.198
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2000 0.10571333 5.4819488e-05 1022.8338 4843.0716
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2100 0.11121515 5.5222127e-05 1093.1986 4772.7048
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2200 0.11675757 5.5631458e-05 1163.1724 4702.7291
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2300 0.12234126 5.6047675e-05 1232.7573 4633.1422
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2400 0.12796692 5.6470985e-05 1301.9555 4563.942
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2500 0.13363527 5.6901598e-05 1370.7692 4495.1264
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2600 0.13934706 5.7339739e-05 1439.2006 4426.6932
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2700 0.14510304 5.7785637e-05 1507.2516 4358.6403
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2800 0.150904 5.8239536e-05 1574.9245 4290.9655
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2900 0.15675076 5.8701688e-05 1642.2213 4223.6668
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3000 0.16264416 5.9172358e-05 1709.1441 4156.7422
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3100 0.16858505 5.9651822e-05 1775.695 4090.1894
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3200 0.17457434 6.0140369e-05 1841.8761 4024.0064
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3300 0.18061294 6.0638302e-05 1907.6894 3958.1913
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3400 0.18669814 6.0949329e-05 1947.6558 3917.8967
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3500 0.19279307 6.0949329e-05 1947.6558 3917.8967
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3600 0.198888 6.0949329e-05 1947.6558 3917.8967
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3700 0.20498294 6.0949329e-05 1947.6558 3917.8967
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3800 0.21107787 6.0949329e-05 1947.6558 3917.8967
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3900 0.2171728 6.0949329e-05 1947.6558 3917.8967
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4000 0.22326773 6.0949329e-05 1947.6558 3917.8967
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4100 0.22936267 6.0949329e-05 1947.6558 3917.8967
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4200 0.2354576 6.0949329e-05 1947.6558 3917.8967
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4300 0.24155253 6.0949329e-05 1947.6558 3917.8967
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4400 0.24764747 6.0949329e-05 1947.6558 3917.8967
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4500 0.2537424 6.0949329e-05 1947.6558 3917.8967
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4600 0.25983733 6.0949329e-05 1947.6558 3917.8967
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4700 0.26593227 6.0949329e-05 1947.6558 3917.8967
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4800 0.2720272 6.0949329e-05 1947.6558 3917.8967
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4900 0.27812213 6.0949329e-05 1947.6558 3917.8967
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5000 0.28421706 6.0949329e-05 1947.6558 3917.8967
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5100 0.290312 6.0949329e-05 1947.6558 3917.8967
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5200 0.29640693 6.0949329e-05 1947.6558 3917.8967
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5300 0.30250186 6.0949329e-05 1947.6558 3917.8967
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5400 0.3085968 6.0949329e-05 1947.6558 3917.8967
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5500 0.31469173 6.0949329e-05 1947.6558 3917.8967
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5600 0.32078666 6.0949329e-05 1947.6558 3917.8967
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5700 0.32688159 6.0949329e-05 1947.6558 3917.8967
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5800 0.33297653 6.0949329e-05 1947.6558 3917.8967
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5900 0.33907146 6.0949329e-05 1947.6558 3917.8967
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6000 0.34516639 6.0949329e-05 1947.6558 3917.8967
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6100 0.35126133 6.0949329e-05 1947.6558 3917.8967
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6200 0.35735626 6.0949329e-05 1947.6558 3917.8967
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6300 0.36345119 6.0949329e-05 1947.6558 3917.8967
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6400 0.36954612 6.0949329e-05 1947.6558 3917.8967
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6500 0.37564106 6.0949329e-05 1947.6558 3917.8967
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6600 0.38173599 6.0949329e-05 1947.6558 3917.8967
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6700 0.38783092 6.0949329e-05 1947.6558 3917.8967
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6800 0.39392586 6.0949329e-05 1947.6558 3917.8967
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6900 0.40002079 6.0949329e-05 1947.6558 3917.8967
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7000 0.40611572 6.0949329e-05 1947.6558 3917.8967
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7100 0.41221066 6.0949329e-05 1947.6558 3917.8967
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7200 0.41830559 6.0949329e-05 1947.6558 3917.8967
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7300 0.42440052 6.0949329e-05 1947.6558 3917.8967
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7400 0.43049545 6.0949329e-05 1947.6558 3917.8967
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7500 0.43659039 6.0949329e-05 1947.6558 3917.8967
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7600 0.44268532 6.0949329e-05 1947.6558 3917.8967
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7700 0.44878025 6.0949329e-05 1947.6558 3917.8967
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7800 0.45487519 6.0949329e-05 1947.6558 3917.8967
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7900 0.46097012 6.0949329e-05 1947.6558 3917.8967
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8000 0.46706505 6.0949329e-05 1947.6558 3917.8967
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8100 0.47315998 6.0949329e-05 1947.6558 3917.8967
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8200 0.47925492 6.0949329e-05 1947.6558 3917.8967
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8300 0.48534985 6.0949329e-05 1947.6558 3917.8967
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8400 0.49144478 6.0949329e-05 1947.6558 3917.8967
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8500 0.49753972 6.0949329e-05 1947.6558 3917.8967
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8600 0.50363465 6.0949329e-05 1947.6558 3917.8967
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8700 0.50972958 6.0949329e-05 1947.6558 3917.8967
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8800 0.51582452 6.0949329e-05 1947.6558 3917.8967
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8900 0.52191945 6.0949329e-05 1947.6558 3917.8967
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9000 0.52801438 6.0949329e-05 1947.6558 3917.8967
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9100 0.53410931 6.0949329e-05 1947.6558 3917.8967
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9200 0.54020425 6.0949329e-05 1947.6558 3917.8967
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9300 0.54629918 6.0949329e-05 1947.6558 3917.8967
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9400 0.55239411 6.0949329e-05 1947.6558 3917.8967
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9500 0.55848905 6.0949329e-05 1947.6558 3917.8967
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9600 0.56458398 6.0949329e-05 1947.6558 3917.8967
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9700 0.57067891 6.0949329e-05 1947.6558 3917.8967
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9800 0.57677384 6.0949329e-05 1947.6558 3917.8967
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9900 0.58286878 6.0949329e-05 1947.6558 3917.8967
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10000 0.58896371 6.0949329e-05 1947.6558 3917.8967
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Loop time of 1.25184 on 1 procs for 10000 steps with 1 atoms
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Performance: 42.066 ns/day, 0.571 hours/ns, 7988.216 timesteps/s
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99.7% 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 | 0.0005827 | 0.0005827 | 0.0005827 | 0.0 | 0.05
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Neigh | 1.2134 | 1.2134 | 1.2134 | 0.0 | 96.93
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Comm | 0.02822 | 0.02822 | 0.02822 | 0.0 | 2.25
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Output | 0.0017159 | 0.0017159 | 0.0017159 | 0.0 | 0.14
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Modify | 0.0052147 | 0.0052147 | 0.0052147 | 0.0 | 0.42
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Other | | 0.002664 | | | 0.21
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Nlocal: 1 ave 1 max 1 min
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Histogram: 1 0 0 0 0 0 0 0 0 0
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Nghost: 0 ave 0 max 0 min
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Histogram: 1 0 0 0 0 0 0 0 0 0
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Neighs: 0 ave 0 max 0 min
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Histogram: 1 0 0 0 0 0 0 0 0 0
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FullNghs: 0 ave 0 max 0 min
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Histogram: 1 0 0 0 0 0 0 0 0 0
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Total # of neighbors = 0
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Ave neighs/atom = 0
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Neighbor list builds = 960
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Dangerous builds = 568
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Total wall time: 0:00:01
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