From 20eca799b17c213475b927c9ddcb44b3cb275fd1 Mon Sep 17 00:00:00 2001 From: Axel Kohlmeyer Date: Fri, 7 Dec 2018 05:50:39 -0500 Subject: [PATCH] update log files for USER-DIFFRACTION package --- .../USER/diffraction/{BulkNi.in => in.BulkNi} | 3 +- .../USER/diffraction/log.27Nov18.BulkNi.g++.1 | 72 +++++++++++++++++++ .../USER/diffraction/log.27Nov18.BulkNi.g++.4 | 72 +++++++++++++++++++ 3 files changed, 145 insertions(+), 2 deletions(-) rename examples/USER/diffraction/{BulkNi.in => in.BulkNi} (92%) create mode 100644 examples/USER/diffraction/log.27Nov18.BulkNi.g++.1 create mode 100644 examples/USER/diffraction/log.27Nov18.BulkNi.g++.4 diff --git a/examples/USER/diffraction/BulkNi.in b/examples/USER/diffraction/in.BulkNi similarity index 92% rename from examples/USER/diffraction/BulkNi.in rename to examples/USER/diffraction/in.BulkNi index 8315e57750..ab82986f50 100644 --- a/examples/USER/diffraction/BulkNi.in +++ b/examples/USER/diffraction/in.BulkNi @@ -1,5 +1,4 @@ variable A string bulkNi -log $A.log boundary p p p @@ -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 diff --git a/examples/USER/diffraction/log.27Nov18.BulkNi.g++.1 b/examples/USER/diffraction/log.27Nov18.BulkNi.g++.1 new file mode 100644 index 0000000000..d716f827e0 --- /dev/null +++ b/examples/USER/diffraction/log.27Nov18.BulkNi.g++.1 @@ -0,0 +1,72 @@ +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 diff --git a/examples/USER/diffraction/log.27Nov18.BulkNi.g++.4 b/examples/USER/diffraction/log.27Nov18.BulkNi.g++.4 new file mode 100644 index 0000000000..04761a1e06 --- /dev/null +++ b/examples/USER/diffraction/log.27Nov18.BulkNi.g++.4 @@ -0,0 +1,72 @@ +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