mirror of https://github.com/lammps/lammps.git
more rearranging, tried to elimiante unnecessary name elements
This commit is contained in:
Aidan Thompson
parent
abfc4465b0
commit
aa5da53b8a
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@ -101,3 +101,12 @@ pickle data that will execute arbitrary code during unpickling. Never
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load data that could have come from an untrusted source, or that
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could have been tampered with. Only load data you trust.
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in.mliap.nn.Ta06A
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-------------------
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Run linear SNAP using the "nn" model style, equivalent to examples/snap/in.snap.Ta06A
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in.mliap.nn.cu
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-------------------------
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Run a neural network potential for Cu, a combination of SNAP descriptors and the "nn" model style
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@ -1 +0,0 @@
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../../potentials/Ta06A.mliap.nn
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@ -0,0 +1 @@
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../../potentials/Ta06A.nn.mliap
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@ -24,7 +24,7 @@ mass 1 180.88
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# choose potential
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include Ta06A.mliap.nn
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include Ta06A.nn.mliap
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# Setup output
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@ -103,20 +103,20 @@ Step Temp E_pair c_energy TotEng Press v_press
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80 75.426905 -4.0642423 -4.0642423 -4.0545307 7766.2217 -7766.2217
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90 58.150738 -4.0620015 -4.0620015 -4.0545143 8668.0598 -8668.0598
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100 52.301012 -4.0612408 -4.0612408 -4.0545067 9049.3141 -9049.3141
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Loop time of 12.8453 on 1 procs for 100 steps with 256 atoms
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Loop time of 12.7584 on 1 procs for 100 steps with 256 atoms
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Performance: 0.336 ns/day, 71.363 hours/ns, 7.785 timesteps/s
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Performance: 0.339 ns/day, 70.880 hours/ns, 7.838 timesteps/s
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100.0% 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 | 12.842 | 12.842 | 12.842 | 0.0 | 99.97
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Pair | 12.755 | 12.755 | 12.755 | 0.0 | 99.97
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Neigh | 0 | 0 | 0 | 0.0 | 0.00
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Comm | 0.0014137 | 0.0014137 | 0.0014137 | 0.0 | 0.01
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Output | 0.00090703 | 0.00090703 | 0.00090703 | 0.0 | 0.01
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Modify | 0.0007583 | 0.0007583 | 0.0007583 | 0.0 | 0.01
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Other | | 0.0003434 | | | 0.00
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Comm | 0.0014069 | 0.0014069 | 0.0014069 | 0.0 | 0.01
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Output | 0.00085897 | 0.00085897 | 0.00085897 | 0.0 | 0.01
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Modify | 0.00075486 | 0.00075486 | 0.00075486 | 0.0 | 0.01
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Other | | 0.0003242 | | | 0.00
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Nlocal: 256.000 ave 256 max 256 min
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Histogram: 1 0 0 0 0 0 0 0 0 0
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@ -131,4 +131,4 @@ Total # of neighbors = 19968
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Ave neighs/atom = 78.000000
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Neighbor list builds = 0
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Dangerous builds = 0
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Total wall time: 0:00:13
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Total wall time: 0:00:12
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@ -103,20 +103,20 @@ Step Temp E_pair c_energy TotEng Press v_press
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80 75.426905 -4.0642423 -4.0642423 -4.0545307 7766.2217 -7766.2217
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90 58.150738 -4.0620015 -4.0620015 -4.0545143 8668.0598 -8668.0598
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100 52.301012 -4.0612408 -4.0612408 -4.0545067 9049.3141 -9049.3141
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Loop time of 3.39121 on 4 procs for 100 steps with 256 atoms
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Loop time of 3.22769 on 4 procs for 100 steps with 256 atoms
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Performance: 1.274 ns/day, 18.840 hours/ns, 29.488 timesteps/s
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100.1% CPU use with 4 MPI tasks x 1 OpenMP threads
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Performance: 1.338 ns/day, 17.932 hours/ns, 30.982 timesteps/s
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100.0% CPU use with 4 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 | 3.3037 | 3.3421 | 3.3808 | 2.0 | 98.55
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Pair | 3.19 | 3.2037 | 3.2196 | 0.7 | 99.26
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Neigh | 0 | 0 | 0 | 0.0 | 0.00
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Comm | 0.0084965 | 0.047256 | 0.085777 | 17.1 | 1.39
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Output | 0.00091401 | 0.00094114 | 0.00099209 | 0.0 | 0.03
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Modify | 0.00022695 | 0.00024041 | 0.00026185 | 0.0 | 0.01
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Other | | 0.0006503 | | | 0.02
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Comm | 0.0061415 | 0.022081 | 0.035855 | 8.9 | 0.68
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Output | 0.00093221 | 0.00094824 | 0.00098861 | 0.0 | 0.03
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Modify | 0.0002173 | 0.00022773 | 0.00024477 | 0.0 | 0.01
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Other | | 0.0006805 | | | 0.02
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Nlocal: 64.0000 ave 64 max 64 min
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Histogram: 4 0 0 0 0 0 0 0 0 0
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@ -38,7 +38,7 @@ mass 1 180.88
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# choose potential
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include Ta06A.mliap.nn
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include Ta06A.nn.mliap
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# DATE: 2014-09-05 UNITS: metal CONTRIBUTOR: Aidan Thompson athomps@sandia.gov CITATION: Thompson, Swiler, Trott, Foiles and Tucker, arxiv.org, 1409.3880 (2014)
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# Definition of SNAP potential Ta_Cand06A
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@ -125,20 +125,20 @@ Step Temp E_pair c_energy TotEng Press v_press
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80 124.79303 -11.829099 -11.829099 -11.813094 1947.0715 -1947.0715
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90 97.448054 -11.825592 -11.825592 -11.813094 2231.9563 -2231.9563
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100 74.035418 -11.822589 -11.822589 -11.813094 2515.8526 -2515.8526
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Loop time of 2.93897 on 1 procs for 100 steps with 128 atoms
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Loop time of 3.05207 on 1 procs for 100 steps with 128 atoms
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Performance: 1.470 ns/day, 16.328 hours/ns, 34.026 timesteps/s
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Performance: 1.415 ns/day, 16.956 hours/ns, 32.765 timesteps/s
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100.0% 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 | 2.9368 | 2.9368 | 2.9368 | 0.0 | 99.93
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Pair | 3.0503 | 3.0503 | 3.0503 | 0.0 | 99.94
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Neigh | 0 | 0 | 0 | 0.0 | 0.00
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Comm | 0.00074209 | 0.00074209 | 0.00074209 | 0.0 | 0.03
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Output | 0.00078955 | 0.00078955 | 0.00078955 | 0.0 | 0.03
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Modify | 0.00039202 | 0.00039202 | 0.00039202 | 0.0 | 0.01
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Other | | 0.0002685 | | | 0.01
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Comm | 0.00072395 | 0.00072395 | 0.00072395 | 0.0 | 0.02
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Output | 0.00050893 | 0.00050893 | 0.00050893 | 0.0 | 0.02
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Modify | 0.00037375 | 0.00037375 | 0.00037375 | 0.0 | 0.01
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Other | | 0.0001878 | | | 0.01
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Nlocal: 128.000 ave 128 max 128 min
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Histogram: 1 0 0 0 0 0 0 0 0 0
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@ -154,4 +154,4 @@ Ave neighs/atom = 58.000000
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Neighbor list builds = 0
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Dangerous builds = 0
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Total wall time: 0:00:02
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Total wall time: 0:00:03
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@ -38,7 +38,7 @@ mass 1 180.88
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# choose potential
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include Ta06A.mliap.nn
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include Ta06A.nn.mliap
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# DATE: 2014-09-05 UNITS: metal CONTRIBUTOR: Aidan Thompson athomps@sandia.gov CITATION: Thompson, Swiler, Trott, Foiles and Tucker, arxiv.org, 1409.3880 (2014)
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# Definition of SNAP potential Ta_Cand06A
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@ -125,20 +125,20 @@ Step Temp E_pair c_energy TotEng Press v_press
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80 124.79303 -11.829099 -11.829099 -11.813094 1947.0715 -1947.0715
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90 97.448054 -11.825592 -11.825592 -11.813094 2231.9563 -2231.9563
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100 74.035418 -11.822589 -11.822589 -11.813094 2515.8526 -2515.8526
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Loop time of 0.806392 on 4 procs for 100 steps with 128 atoms
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Loop time of 0.858301 on 4 procs for 100 steps with 128 atoms
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Performance: 5.357 ns/day, 4.480 hours/ns, 124.009 timesteps/s
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100.0% CPU use with 4 MPI tasks x 1 OpenMP threads
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Performance: 5.033 ns/day, 4.768 hours/ns, 116.509 timesteps/s
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100.2% CPU use with 4 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 | 0.75456 | 0.77908 | 0.7935 | 1.7 | 96.61
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Pair | 0.75351 | 0.79999 | 0.85429 | 4.2 | 93.21
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Neigh | 0 | 0 | 0 | 0.0 | 0.00
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Comm | 0.0116 | 0.026033 | 0.050547 | 9.2 | 3.23
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Output | 0.00071782 | 0.00075547 | 0.0008103 | 0.0 | 0.09
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Modify | 0.00011633 | 0.00012274 | 0.0001295 | 0.0 | 0.02
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Other | | 0.0004031 | | | 0.05
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Comm | 0.0026857 | 0.057019 | 0.10354 | 15.8 | 6.64
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Output | 0.00078796 | 0.00080864 | 0.00085671 | 0.0 | 0.09
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Modify | 0.00011437 | 0.00012275 | 0.00013339 | 0.0 | 0.01
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Other | | 0.0003564 | | | 0.04
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Nlocal: 32.0000 ave 32 max 32 min
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Histogram: 4 0 0 0 0 0 0 0 0 0
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@ -11,7 +11,7 @@ variable zblz equal 73
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pair_style hybrid/overlay &
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zbl ${zblcutinner} ${zblcutouter} &
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mliap model nn Ta06A_nn.mliap.model &
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mliap model nn Ta06A.nn.mliap.model &
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descriptor sna Ta06A.mliap.descriptor
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pair_coeff 1 1 zbl ${zblz} ${zblz}
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pair_coeff * * mliap Ta
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