Confirm agreement with old meam example
This commit is contained in:
rohskopf
@ -1,130 +0,0 @@
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128
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Atoms. Timestep: 0
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2 -2.93785 -4.45926 -4.81092
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2 5.62221 -2.7335 -1.71576
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2 -2.66146 -5.54311 1.63537
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2 -5.43268 -4.61746 5.94523
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2 5.86792 -0.112054 -3.58394
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2 -3.71746 -0.662331 -0.371479
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2 -5.07247 -2.56716 4.41035
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2 -3.39514 0.934113 4.93107
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2 -5.43476 1.95238 -5.61809
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2 -4.58847 2.29045 -1.05977
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2 -5.90587 0.621241 2.01276
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2 -4.76807 0.196574 4.32678
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2 -5.42289 5.25697 -4.51629
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2 -5.2684 -5.91937 -2.86487
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2 -2.86109 1.04847 2.02991
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2 -4.07111 5.3133 3.80095
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2 -0.194715 -4.16777 -5.69509
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2 -2.98927 -3.16474 -1.61739
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2 -0.912931 -4.38191 -0.160186
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2 -2.45137 -5.24665 4.88829
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2 -2.888 -0.163345 -3.34011
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1 -4.67388 -1.38073 -2.29468
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2 -0.697395 -1.48853 0.600516
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1 -2.73922 -2.47748 0.238719
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2 -2.65513 -2.723 2.63503
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1 -3.46443 -4.60281 3.38178
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2 0.722761 -2.07094 2.92147
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1 -2.10006 -3.21313 5.72734
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2 -3.10576 2.32048 -2.27256
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1 -2.22988 0.716839 -1.31072
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2 -1.86983 1.40068 0.726511
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1 -4.11034 -0.709334 1.93418
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2 -0.350558 3.27072 -0.288066
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1 -3.40454 -1.4384 4.39035
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2 -3.09405 1.41325 -5.36355
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1 -4.45607 1.20729 -3.73102
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2 -2.6061 4.63735 -4.69039
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1 -3.34774 4.67681 -2.62847
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2 0.81217 4.86024 -4.67109
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1 -2.57569 3.37407 -0.213635
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2 -0.386798 5.87456 -2.11199
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1 -1.67662 1.33743 3.87415
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2 -0.877061 3.37359 4.3847
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1 -1.86093 3.31582 -5.97866
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1 -5.27323 -4.60733 -0.958175
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1 -2.78887 -5.69102 -0.792202
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1 -2.47172 4.58019 2.50832
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1 -3.88199 5.84566 -5.75634
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2 2.23148 -2.77292 -5.23569
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2 0.298198 -3.13853 -3.16082
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2 2.88108 -3.46587 -0.58232
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2 0.250962 -5.75952 2.73898
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2 -0.293412 -0.802943 -3.36985
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1 -1.00757 -2.04819 -1.94193
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2 2.07291 1.49224 -2.38981
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1 1.11109 -3.20042 0.949108
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2 1.67743 -0.790186 2.51588
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1 -0.83423 -4.33425 2.09715
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2 3.27474 -1.31079 4.78847
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1 1.71262 -3.36915 4.5581
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2 0.47706 1.7769 -5.33399
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1 0.294439 0.589278 -2.20301
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2 2.20393 3.15576 -2.02768
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1 -0.0404494 0.476782 1.03964
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2 1.13959 2.37634 2.3481
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1 -0.973837 -1.63252 3.75386
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2 -0.3292 0.299699 5.27708
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1 -1.61856 -0.396427 -5.17712
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2 2.59999 -5.19777 5.82307
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1 -1.62707 2.32109 -3.62999
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2 3.65327 4.92826 -5.43193
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1 0.0788934 4.0241 -2.50115
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2 2.85565 2.61687 2.11255
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1 0.973899 2.62554 4.34121
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2 3.74529 3.45214 4.59464
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1 2.08052 4.7039 5.32803
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1 -1.03242 -5.8155 -4.32658
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1 0.762244 -4.36316 -1.31566
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1 0.326368 3.99374 1.61723
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1 -0.435011 -5.79971 4.59591
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2 3.91611 -4.60528 -3.31917
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2 1.92407 5.73451 -1.97543
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2 -5.97945 -4.23694 1.86465
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2 4.334 -4.48452 5.37374
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2 2.27555 -0.632774 -5.79318
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1 1.87282 -1.55049 -3.456
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2 3.45581 -1.10541 -1.83331
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1 4.37882 -1.94665 -0.328464
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2 2.59992 -3.7549 2.57406
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1 3.99839 -4.48566 1.19687
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2 -5.72956 -2.14757 -5.99636
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1 4.26641 -2.6989 -5.80055
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2 4.52547 2.29068 -3.47658
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1 2.36031 1.34164 -4.41738
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2 4.77671 1.40612 -0.752462
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1 1.80727 -0.783597 -0.458199
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2 4.4745 0.373622 2.10683
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1 3.60812 -1.73157 2.40191
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2 4.62814 -0.286541 4.47565
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1 1.79752 0.289353 4.23308
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2 5.83415 4.49865 -5.96645
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1 3.24013 4.16552 -3.507
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2 4.87203 4.871 -2.33644
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1 3.55265 1.22628 0.692683
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2 -5.81733 4.54205 1.55789
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1 3.96832 1.54411 3.82844
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2 -5.53493 1.9067 3.75041
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1 4.47286 2.64156 -5.59528
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1 1.70009 -4.81154 -4.19539
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1 1.72215 4.18784 -0.371268
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1 3.92182 4.59356 1.32634
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1 3.13102 -5.89225 3.60012
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1 4.75587 -2.28778 -3.47421
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1 -5.50503 -2.70274 0.874887
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1 5.84186 -4.60644 3.87141
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1 -4.75169 -3.1692 -4.40998
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1 3.9405 0.71887 -2.28988
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1 -5.68697 0.204238 -0.191674
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1 5.89496 -1.24226 3.12013
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1 5.96758 -0.0712572 5.8964
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1 -5.62085 3.36 -2.94935
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1 5.20653 3.45179 -0.380089
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1 -4.69945 2.54896 1.82974
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1 -4.07584 3.07262 5.0648
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1 4.15876 -5.08968 -1.14435
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1 -4.69638 -5.74298 1.13578
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1 5.59942 4.6887 3.59483
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1 5.09884 -5.37744 -4.90513
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@ -14,10 +14,9 @@ neighbor 0.3 bin
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neigh_modify delay 10
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fix 1 all nve
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thermo 1
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thermo 10
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timestep 0.001
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dump 1 all xyz 100 dump.xyz
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#dump 1 all atom 50 dump.meam
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#dump 2 all image 10 image.*.jpg element element &
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@ -28,4 +27,4 @@ dump 1 all xyz 100 dump.xyz
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# axes yes 0.8 0.02 view 60 -30
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#dump_modify 3 pad 3 element Si C
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run 10
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run 100
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@ -1,9 +0,0 @@
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# run in a loop to test for rare segfaults
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for (( ; ; ))
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do
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~/lammps/build-msmeam/lmp -in test3.in
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# terminate loop if seg fault
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if [[ $? -eq 139 ]]; then
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exit 1
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fi
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done
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@ -1,4 +1,4 @@
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LAMMPS data file via write_data, version 23 Jun 2022, timestep = 1
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LAMMPS data file via write_data, version 22 Dec 2022, timestep = 1
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3 atoms
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2 atom types
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@ -68,7 +68,7 @@ dump 1 all custom 1 test.dump id x y z fx fy fz c_pot_energy c_stress[1] c_stres
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run 1
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WARNING: No fixes with time integration, atoms won't move (src/verlet.cpp:60)
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Neighbor list info ...
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update every 1 steps, delay 0 steps, check yes
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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 = 6.9
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ghost atom cutoff = 6.9
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@ -87,20 +87,20 @@ Per MPI rank memory allocation (min/avg/max) = 10.69 | 10.69 | 10.69 Mbytes
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Step Temp TotEng Press Pxx Pyy Pzz Pxy Pxz Pyz Lx Ly Lz Volume c_eatoms
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0 0 15.433079 491354.7 838670.96 635393.15 0 80195.797 0 0 8 8 8 512 15.433079
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1 0 15.433079 491354.7 838670.96 635393.15 0 80195.797 0 0 8 8 8 512 15.433079
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Loop time of 8.6099e-05 on 1 procs for 1 steps with 3 atoms
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Loop time of 0.000110387 on 1 procs for 1 steps with 3 atoms
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Performance: 1003.496 ns/day, 0.024 hours/ns, 11614.537 timesteps/s
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65.0% CPU use with 1 MPI tasks x no OpenMP threads
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Performance: 782.701 ns/day, 0.031 hours/ns, 9059.038 timesteps/s, 27.177 katom-step/s
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56.2% CPU use with 1 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 | 2.6205e-05 | 2.6205e-05 | 2.6205e-05 | 0.0 | 30.44
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Pair | 2.6411e-05 | 2.6411e-05 | 2.6411e-05 | 0.0 | 23.93
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Neigh | 0 | 0 | 0 | 0.0 | 0.00
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Comm | 4.272e-06 | 4.272e-06 | 4.272e-06 | 0.0 | 4.96
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Output | 5.2102e-05 | 5.2102e-05 | 5.2102e-05 | 0.0 | 60.51
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Modify | 3.79e-07 | 3.79e-07 | 3.79e-07 | 0.0 | 0.44
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Other | | 3.141e-06 | | | 3.65
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Comm | 4.455e-06 | 4.455e-06 | 4.455e-06 | 0.0 | 4.04
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Output | 7.4411e-05 | 7.4411e-05 | 7.4411e-05 | 0.0 | 67.41
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Modify | 7.54e-07 | 7.54e-07 | 7.54e-07 | 0.0 | 0.68
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Other | | 4.356e-06 | | | 3.95
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Nlocal: 3 ave 3 max 3 min
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Histogram: 1 0 0 0 0 0 0 0 0 0
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