update log files for USER-DIFFRACTION package
This commit is contained in:
Axel Kohlmeyer
@ -1,5 +1,4 @@
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variable A string bulkNi
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log $A.log
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boundary p p p
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@ -26,7 +25,7 @@ fix 1 all ave/histo/weight 1 1 1 40 80 200 c_XRD[1] c_XRD[2] &
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fix 2 all saed/vtk 1 1 1 c_SAED file $A_001.saed
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dump 1 all custom 1 $A.dump id x y z
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#dump 1 all custom 1 $A.dump id x y z
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run 0
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unfix 1
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72
examples/USER/diffraction/log.27Nov18.BulkNi.g++.1
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72
examples/USER/diffraction/log.27Nov18.BulkNi.g++.1
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@ -0,0 +1,72 @@
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LAMMPS (27 Nov 2018)
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using 1 OpenMP thread(s) per MPI task
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variable A string bulkNi
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boundary p p p
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units metal
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timestep 0.001
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lattice fcc 3.52
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Lattice spacing in x,y,z = 3.52 3.52 3.52
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region box block 0 20 0 20 0 20
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create_box 1 box
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Created orthogonal box = (0 0 0) to (70.4 70.4 70.4)
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1 by 1 by 1 MPI processor grid
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create_atoms 1 box
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Created 32000 atoms
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Time spent = 0.0037179 secs
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pair_style none
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mass * 58.71
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atom_modify sort 0 0
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compute XRD all xrd 1.541838 Ni 2Theta 40 80 c 2 2 2 LP 1 echo
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compute SAED all saed 0.0251 Ni Kmax 0.85 Zone 0 0 0 c 0.025 0.025 0.025 dR_Ewald 0.01 echo manual
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fix 1 all ave/histo/weight 1 1 1 40 80 200 c_XRD[1] c_XRD[2] mode vector file $A.hist.xrd
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fix 1 all ave/histo/weight 1 1 1 40 80 200 c_XRD[1] c_XRD[2] mode vector file bulkNi.hist.xrd
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fix 2 all saed/vtk 1 1 1 c_SAED file $A_001.saed
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fix 2 all saed/vtk 1 1 1 c_SAED file bulkNi_001.saed
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#dump 1 all custom 1 $A.dump id x y z
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run 0
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Per MPI rank memory allocation (min/avg/max) = 21.91 | 21.91 | 21.91 Mbytes
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Step Temp E_pair E_mol TotEng Press
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0 0 0 0 0 0
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Loop time of 9.53674e-07 on 1 procs for 0 steps with 32000 atoms
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314.6% 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 | 0 | 0 | 0.0 | 0.00
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Neigh | 0 | 0 | 0 | 0.0 | 0.00
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Comm | 0 | 0 | 0 | 0.0 | 0.00
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Output | 0 | 0 | 0 | 0.0 | 0.00
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Modify | 0 | 0 | 0 | 0.0 | 0.00
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Other | | 9.537e-07 | | |100.00
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Nlocal: 32000 ave 32000 max 32000 min
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Histogram: 1 0 0 0 0 0 0 0 0 0
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Nghost: 2461 ave 2461 max 2461 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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Total # of neighbors = 0
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Ave neighs/atom = 0
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Neighbor list builds = 0
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Dangerous builds = 0
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unfix 1
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unfix 2
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uncompute XRD
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uncompute SAED
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Please see the log.cite file for references relevant to this simulation
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Total wall time: 0:03:30
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72
examples/USER/diffraction/log.27Nov18.BulkNi.g++.4
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72
examples/USER/diffraction/log.27Nov18.BulkNi.g++.4
Normal file
@ -0,0 +1,72 @@
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LAMMPS (27 Nov 2018)
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using 1 OpenMP thread(s) per MPI task
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variable A string bulkNi
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boundary p p p
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units metal
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timestep 0.001
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lattice fcc 3.52
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Lattice spacing in x,y,z = 3.52 3.52 3.52
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region box block 0 20 0 20 0 20
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create_box 1 box
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Created orthogonal box = (0 0 0) to (70.4 70.4 70.4)
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1 by 2 by 2 MPI processor grid
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create_atoms 1 box
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Created 32000 atoms
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Time spent = 0.0010488 secs
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pair_style none
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mass * 58.71
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atom_modify sort 0 0
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compute XRD all xrd 1.541838 Ni 2Theta 40 80 c 2 2 2 LP 1 echo
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compute SAED all saed 0.0251 Ni Kmax 0.85 Zone 0 0 0 c 0.025 0.025 0.025 dR_Ewald 0.01 echo manual
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fix 1 all ave/histo/weight 1 1 1 40 80 200 c_XRD[1] c_XRD[2] mode vector file $A.hist.xrd
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fix 1 all ave/histo/weight 1 1 1 40 80 200 c_XRD[1] c_XRD[2] mode vector file bulkNi.hist.xrd
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fix 2 all saed/vtk 1 1 1 c_SAED file $A_001.saed
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fix 2 all saed/vtk 1 1 1 c_SAED file bulkNi_001.saed
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#dump 1 all custom 1 $A.dump id x y z
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run 0
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Per MPI rank memory allocation (min/avg/max) = 16.08 | 16.08 | 16.08 Mbytes
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Step Temp E_pair E_mol TotEng Press
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0 0 0 0 0 0
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Loop time of 1.84774e-06 on 4 procs for 0 steps with 32000 atoms
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162.4% 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 | 0 | 0 | 0.0 | 0.00
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Neigh | 0 | 0 | 0 | 0.0 | 0.00
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Comm | 0 | 0 | 0 | 0.0 | 0.00
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Output | 0 | 0 | 0 | 0.0 | 0.00
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Modify | 0 | 0 | 0 | 0.0 | 0.00
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Other | | 1.848e-06 | | |100.00
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Nlocal: 8000 ave 8000 max 8000 min
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Histogram: 4 0 0 0 0 0 0 0 0 0
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Nghost: 1041 ave 1041 max 1041 min
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Histogram: 4 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: 4 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 = 0
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Dangerous builds = 0
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unfix 1
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unfix 2
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uncompute XRD
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uncompute SAED
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Please see the log.cite file for references relevant to this simulation
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Total wall time: 0:00:54
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