Loading examples/USER/diffraction/BulkNi.in→examples/USER/diffraction/in.BulkNi +1 −2 Original line number Diff line number Diff line variable A string bulkNi log $A.log boundary p p p Loading @@ -26,7 +25,7 @@ fix 1 all ave/histo/weight 1 1 1 40 80 200 c_XRD[1] c_XRD[2] & fix 2 all saed/vtk 1 1 1 c_SAED file $A_001.saed dump 1 all custom 1 $A.dump id x y z #dump 1 all custom 1 $A.dump id x y z run 0 unfix 1 Loading examples/USER/diffraction/log.27Nov18.BulkNi.g++.1 0 → 100644 +72 −0 Original line number Diff line number Diff line LAMMPS (27 Nov 2018) using 1 OpenMP thread(s) per MPI task variable A string bulkNi boundary p p p units metal timestep 0.001 lattice fcc 3.52 Lattice spacing in x,y,z = 3.52 3.52 3.52 region box block 0 20 0 20 0 20 create_box 1 box Created orthogonal box = (0 0 0) to (70.4 70.4 70.4) 1 by 1 by 1 MPI processor grid create_atoms 1 box Created 32000 atoms Time spent = 0.0037179 secs pair_style none mass * 58.71 atom_modify sort 0 0 compute XRD all xrd 1.541838 Ni 2Theta 40 80 c 2 2 2 LP 1 echo 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 fix 1 all ave/histo/weight 1 1 1 40 80 200 c_XRD[1] c_XRD[2] mode vector file $A.hist.xrd fix 1 all ave/histo/weight 1 1 1 40 80 200 c_XRD[1] c_XRD[2] mode vector file bulkNi.hist.xrd fix 2 all saed/vtk 1 1 1 c_SAED file $A_001.saed fix 2 all saed/vtk 1 1 1 c_SAED file bulkNi_001.saed #dump 1 all custom 1 $A.dump id x y z run 0 Per MPI rank memory allocation (min/avg/max) = 21.91 | 21.91 | 21.91 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 0 0 0 0 Loop time of 9.53674e-07 on 1 procs for 0 steps with 32000 atoms 314.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 9.537e-07 | | |100.00 Nlocal: 32000 ave 32000 max 32000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2461 ave 2461 max 2461 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 0 Ave neighs/atom = 0 Neighbor list builds = 0 Dangerous builds = 0 unfix 1 unfix 2 uncompute XRD uncompute SAED Please see the log.cite file for references relevant to this simulation Total wall time: 0:03:30 examples/USER/diffraction/log.27Nov18.BulkNi.g++.4 0 → 100644 +72 −0 Original line number Diff line number Diff line LAMMPS (27 Nov 2018) using 1 OpenMP thread(s) per MPI task variable A string bulkNi boundary p p p units metal timestep 0.001 lattice fcc 3.52 Lattice spacing in x,y,z = 3.52 3.52 3.52 region box block 0 20 0 20 0 20 create_box 1 box Created orthogonal box = (0 0 0) to (70.4 70.4 70.4) 1 by 2 by 2 MPI processor grid create_atoms 1 box Created 32000 atoms Time spent = 0.0010488 secs pair_style none mass * 58.71 atom_modify sort 0 0 compute XRD all xrd 1.541838 Ni 2Theta 40 80 c 2 2 2 LP 1 echo 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 fix 1 all ave/histo/weight 1 1 1 40 80 200 c_XRD[1] c_XRD[2] mode vector file $A.hist.xrd fix 1 all ave/histo/weight 1 1 1 40 80 200 c_XRD[1] c_XRD[2] mode vector file bulkNi.hist.xrd fix 2 all saed/vtk 1 1 1 c_SAED file $A_001.saed fix 2 all saed/vtk 1 1 1 c_SAED file bulkNi_001.saed #dump 1 all custom 1 $A.dump id x y z run 0 Per MPI rank memory allocation (min/avg/max) = 16.08 | 16.08 | 16.08 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 0 0 0 0 Loop time of 1.84774e-06 on 4 procs for 0 steps with 32000 atoms 162.4% CPU use with 4 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 1.848e-06 | | |100.00 Nlocal: 8000 ave 8000 max 8000 min Histogram: 4 0 0 0 0 0 0 0 0 0 Nghost: 1041 ave 1041 max 1041 min Histogram: 4 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 4 0 0 0 0 0 0 0 0 0 Total # of neighbors = 0 Ave neighs/atom = 0 Neighbor list builds = 0 Dangerous builds = 0 unfix 1 unfix 2 uncompute XRD uncompute SAED Please see the log.cite file for references relevant to this simulation Total wall time: 0:00:54 Loading
examples/USER/diffraction/BulkNi.in→examples/USER/diffraction/in.BulkNi +1 −2 Original line number Diff line number Diff line variable A string bulkNi log $A.log boundary p p p Loading @@ -26,7 +25,7 @@ fix 1 all ave/histo/weight 1 1 1 40 80 200 c_XRD[1] c_XRD[2] & fix 2 all saed/vtk 1 1 1 c_SAED file $A_001.saed dump 1 all custom 1 $A.dump id x y z #dump 1 all custom 1 $A.dump id x y z run 0 unfix 1 Loading
examples/USER/diffraction/log.27Nov18.BulkNi.g++.1 0 → 100644 +72 −0 Original line number Diff line number Diff line LAMMPS (27 Nov 2018) using 1 OpenMP thread(s) per MPI task variable A string bulkNi boundary p p p units metal timestep 0.001 lattice fcc 3.52 Lattice spacing in x,y,z = 3.52 3.52 3.52 region box block 0 20 0 20 0 20 create_box 1 box Created orthogonal box = (0 0 0) to (70.4 70.4 70.4) 1 by 1 by 1 MPI processor grid create_atoms 1 box Created 32000 atoms Time spent = 0.0037179 secs pair_style none mass * 58.71 atom_modify sort 0 0 compute XRD all xrd 1.541838 Ni 2Theta 40 80 c 2 2 2 LP 1 echo 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 fix 1 all ave/histo/weight 1 1 1 40 80 200 c_XRD[1] c_XRD[2] mode vector file $A.hist.xrd fix 1 all ave/histo/weight 1 1 1 40 80 200 c_XRD[1] c_XRD[2] mode vector file bulkNi.hist.xrd fix 2 all saed/vtk 1 1 1 c_SAED file $A_001.saed fix 2 all saed/vtk 1 1 1 c_SAED file bulkNi_001.saed #dump 1 all custom 1 $A.dump id x y z run 0 Per MPI rank memory allocation (min/avg/max) = 21.91 | 21.91 | 21.91 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 0 0 0 0 Loop time of 9.53674e-07 on 1 procs for 0 steps with 32000 atoms 314.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 9.537e-07 | | |100.00 Nlocal: 32000 ave 32000 max 32000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2461 ave 2461 max 2461 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 0 Ave neighs/atom = 0 Neighbor list builds = 0 Dangerous builds = 0 unfix 1 unfix 2 uncompute XRD uncompute SAED Please see the log.cite file for references relevant to this simulation Total wall time: 0:03:30
examples/USER/diffraction/log.27Nov18.BulkNi.g++.4 0 → 100644 +72 −0 Original line number Diff line number Diff line LAMMPS (27 Nov 2018) using 1 OpenMP thread(s) per MPI task variable A string bulkNi boundary p p p units metal timestep 0.001 lattice fcc 3.52 Lattice spacing in x,y,z = 3.52 3.52 3.52 region box block 0 20 0 20 0 20 create_box 1 box Created orthogonal box = (0 0 0) to (70.4 70.4 70.4) 1 by 2 by 2 MPI processor grid create_atoms 1 box Created 32000 atoms Time spent = 0.0010488 secs pair_style none mass * 58.71 atom_modify sort 0 0 compute XRD all xrd 1.541838 Ni 2Theta 40 80 c 2 2 2 LP 1 echo 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 fix 1 all ave/histo/weight 1 1 1 40 80 200 c_XRD[1] c_XRD[2] mode vector file $A.hist.xrd fix 1 all ave/histo/weight 1 1 1 40 80 200 c_XRD[1] c_XRD[2] mode vector file bulkNi.hist.xrd fix 2 all saed/vtk 1 1 1 c_SAED file $A_001.saed fix 2 all saed/vtk 1 1 1 c_SAED file bulkNi_001.saed #dump 1 all custom 1 $A.dump id x y z run 0 Per MPI rank memory allocation (min/avg/max) = 16.08 | 16.08 | 16.08 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 0 0 0 0 Loop time of 1.84774e-06 on 4 procs for 0 steps with 32000 atoms 162.4% CPU use with 4 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 1.848e-06 | | |100.00 Nlocal: 8000 ave 8000 max 8000 min Histogram: 4 0 0 0 0 0 0 0 0 0 Nghost: 1041 ave 1041 max 1041 min Histogram: 4 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 4 0 0 0 0 0 0 0 0 0 Total # of neighbors = 0 Ave neighs/atom = 0 Neighbor list builds = 0 Dangerous builds = 0 unfix 1 unfix 2 uncompute XRD uncompute SAED Please see the log.cite file for references relevant to this simulation Total wall time: 0:00:54
