From 5eee4cb1baff91392d4b09a0a472d2fb484ba022 Mon Sep 17 00:00:00 2001 From: julient31 Date: Tue, 14 Apr 2020 15:44:15 -0600 Subject: [PATCH] C4 JT 041420 - reran all SPIN examples --- ...n.bfo.g++.1 => log.14Apr20.spin.bfo.g++.1} | 46 +++--- ...n.bfo.g++.4 => log.14Apr20.spin.bfo.g++.4} | 44 +++--- ...++.1 => log.14Apr20.spin.cobalt_fcc.g++.1} | 76 +++++----- ...++.4 => log.14Apr20.spin.cobalt_fcc.g++.4} | 88 +++++------ .../log.14Apr20.spin.cobalt_hcp.g++.1 | 142 ++++++++++++++++++ .../log.14Apr20.spin.cobalt_hcp.g++.4 | 142 ++++++++++++++++++ .../log.30Mar20.spin.cobalt_hcp.g++.1 | 138 ----------------- .../log.30Mar20.spin.cobalt_hcp.g++.4 | 138 ----------------- ...=> log.14Apr20.spin.iron_dipole_cut.g++.1} | 30 ++-- ...=> log.14Apr20.spin.iron_dipole_cut.g++.4} | 30 ++-- ... log.14Apr20.spin.iron_dipole_ewald.g++.1} | 36 +++-- ... log.14Apr20.spin.iron_dipole_ewald.g++.4} | 38 ++--- ...> log.14Apr20.spin.iron_dipole_pppm.g++.1} | 32 ++-- ...> log.14Apr20.spin.iron_dipole_pppm.g++.4} | 32 ++-- .../SPIN/iron/log.14Apr20.spin.iron.g++.1 | 141 +++++++++++++++++ .../SPIN/iron/log.14Apr20.spin.iron.g++.4 | 141 +++++++++++++++++ ...++.1 => log.14Apr20.spin.iron_cubic.g++.1} | 76 +++++----- ...++.4 => log.14Apr20.spin.iron_cubic.g++.4} | 76 +++++----- .../SPIN/iron/log.30Mar20.spin.iron.g++.1 | 137 ----------------- .../SPIN/iron/log.30Mar20.spin.iron.g++.4 | 137 ----------------- .../SPIN/nickel/log.14Apr20.spin.nickel.g++.1 | 141 +++++++++++++++++ .../SPIN/nickel/log.14Apr20.spin.nickel.g++.4 | 141 +++++++++++++++++ .../log.14Apr20.spin.nickel_cubic.g++.1 | 142 ++++++++++++++++++ .../log.14Apr20.spin.nickel_cubic.g++.4 | 142 ++++++++++++++++++ .../SPIN/nickel/log.30Mar20.spin.nickel.g++.1 | 137 ----------------- .../SPIN/nickel/log.30Mar20.spin.nickel.g++.4 | 137 ----------------- .../log.30Mar20.spin.nickel_cubic.g++.1 | 138 ----------------- .../log.30Mar20.spin.nickel_cubic.g++.4 | 138 ----------------- ...g++.1 => log.14Apr20.spin.read_data.g++.1} | 36 ++--- ...g++.4 => log.14Apr20.spin.read_data.g++.4} | 36 ++--- ...t.g++.1 => log.14Apr20.spin.restart.g++.1} | 38 ++--- ...t.g++.4 => log.14Apr20.spin.restart.g++.4} | 36 ++--- ...1 => log.14Apr20.spin.write_restart.g++.1} | 44 +++--- ...4 => log.14Apr20.spin.write_restart.g++.4} | 44 +++--- .../read_restart/restart_hcp_cobalt.equil | Bin 60893 -> 60909 bytes examples/SPIN/run_spin_examples.sh | 2 +- ....g++.1 => log.14Apr20.spin.setforce.g++.1} | 46 +++--- ....g++.4 => log.14Apr20.spin.setforce.g++.4} | 46 +++--- ...n.g++.1 => log.14Apr20.spin.bfo_min.g++.1} | 66 ++++---- ...n.g++.4 => log.14Apr20.spin.bfo_min.g++.4} | 64 ++++---- ...++.1 => log.14Apr20.spin.bfo_min_cg.g++.1} | 44 +++--- ...++.4 => log.14Apr20.spin.bfo_min_cg.g++.4} | 44 +++--- ...1 => log.14Apr20.spin.bfo_min_lbfgs.g++.1} | 43 +++--- ...4 => log.14Apr20.spin.bfo_min_lbfgs.g++.4} | 42 +++--- ....g++.1 => log.14Apr20.spin.iron_min.g++.1} | 42 +++--- ....g++.4 => log.14Apr20.spin.iron_min.g++.4} | 44 +++--- 46 files changed, 1830 insertions(+), 1723 deletions(-) rename examples/SPIN/bfo/{log.30Mar20.spin.bfo.g++.1 => log.14Apr20.spin.bfo.g++.1} (65%) rename examples/SPIN/bfo/{log.30Mar20.spin.bfo.g++.4 => log.14Apr20.spin.bfo.g++.4} (65%) rename examples/SPIN/cobalt_fcc/{log.30Mar20.spin.cobalt_fcc.g++.1 => log.14Apr20.spin.cobalt_fcc.g++.1} (66%) rename examples/SPIN/cobalt_fcc/{log.30Mar20.spin.cobalt_fcc.g++.4 => log.14Apr20.spin.cobalt_fcc.g++.4} (55%) create mode 100644 examples/SPIN/cobalt_hcp/log.14Apr20.spin.cobalt_hcp.g++.1 create mode 100644 examples/SPIN/cobalt_hcp/log.14Apr20.spin.cobalt_hcp.g++.4 delete mode 100644 examples/SPIN/cobalt_hcp/log.30Mar20.spin.cobalt_hcp.g++.1 delete mode 100644 examples/SPIN/cobalt_hcp/log.30Mar20.spin.cobalt_hcp.g++.4 rename examples/SPIN/dipole_spin/{log.30Mar20.spin.iron_dipole_cut.g++.1 => log.14Apr20.spin.iron_dipole_cut.g++.1} (75%) rename examples/SPIN/dipole_spin/{log.30Mar20.spin.iron_dipole_cut.g++.4 => log.14Apr20.spin.iron_dipole_cut.g++.4} (75%) rename examples/SPIN/dipole_spin/{log.30Mar20.spin.iron_dipole_ewald.g++.1 => log.14Apr20.spin.iron_dipole_ewald.g++.1} (74%) rename examples/SPIN/dipole_spin/{log.30Mar20.spin.iron_dipole_ewald.g++.4 => log.14Apr20.spin.iron_dipole_ewald.g++.4} (73%) rename examples/SPIN/dipole_spin/{log.30Mar20.spin.iron_dipole_pppm.g++.1 => log.14Apr20.spin.iron_dipole_pppm.g++.1} (77%) rename examples/SPIN/dipole_spin/{log.30Mar20.spin.iron_dipole_pppm.g++.4 => log.14Apr20.spin.iron_dipole_pppm.g++.4} (76%) create mode 100644 examples/SPIN/iron/log.14Apr20.spin.iron.g++.1 create mode 100644 examples/SPIN/iron/log.14Apr20.spin.iron.g++.4 rename examples/SPIN/iron/{log.30Mar20.spin.iron_cubic.g++.1 => log.14Apr20.spin.iron_cubic.g++.1} (65%) rename examples/SPIN/iron/{log.30Mar20.spin.iron_cubic.g++.4 => log.14Apr20.spin.iron_cubic.g++.4} (65%) delete mode 100644 examples/SPIN/iron/log.30Mar20.spin.iron.g++.1 delete mode 100644 examples/SPIN/iron/log.30Mar20.spin.iron.g++.4 create mode 100644 examples/SPIN/nickel/log.14Apr20.spin.nickel.g++.1 create mode 100644 examples/SPIN/nickel/log.14Apr20.spin.nickel.g++.4 create mode 100644 examples/SPIN/nickel/log.14Apr20.spin.nickel_cubic.g++.1 create mode 100644 examples/SPIN/nickel/log.14Apr20.spin.nickel_cubic.g++.4 delete mode 100644 examples/SPIN/nickel/log.30Mar20.spin.nickel.g++.1 delete mode 100644 examples/SPIN/nickel/log.30Mar20.spin.nickel.g++.4 delete mode 100644 examples/SPIN/nickel/log.30Mar20.spin.nickel_cubic.g++.1 delete mode 100644 examples/SPIN/nickel/log.30Mar20.spin.nickel_cubic.g++.4 rename examples/SPIN/read_restart/{log.30Mar20.spin.read_data.g++.1 => log.14Apr20.spin.read_data.g++.1} (61%) rename examples/SPIN/read_restart/{log.30Mar20.spin.read_data.g++.4 => log.14Apr20.spin.read_data.g++.4} (61%) rename examples/SPIN/read_restart/{log.30Mar20.spin.restart.g++.1 => log.14Apr20.spin.restart.g++.1} (63%) rename examples/SPIN/read_restart/{log.30Mar20.spin.restart.g++.4 => log.14Apr20.spin.restart.g++.4} (62%) rename examples/SPIN/read_restart/{log.30Mar20.spin.write_restart.g++.1 => log.14Apr20.spin.write_restart.g++.1} (62%) rename examples/SPIN/read_restart/{log.30Mar20.spin.write_restart.g++.4 => log.14Apr20.spin.write_restart.g++.4} (62%) rename examples/SPIN/setforce_spin/{log.30Mar20.spin.setforce.g++.1 => log.14Apr20.spin.setforce.g++.1} (69%) rename examples/SPIN/setforce_spin/{log.30Mar20.spin.setforce.g++.4 => log.14Apr20.spin.setforce.g++.4} (69%) rename examples/SPIN/spinmin/{log.30Mar20.spin.bfo_min.g++.1 => log.14Apr20.spin.bfo_min.g++.1} (51%) rename examples/SPIN/spinmin/{log.30Mar20.spin.bfo_min.g++.4 => log.14Apr20.spin.bfo_min.g++.4} (52%) rename examples/SPIN/spinmin/{log.30Mar20.spin.bfo_min_cg.g++.1 => log.14Apr20.spin.bfo_min_cg.g++.1} (64%) rename examples/SPIN/spinmin/{log.30Mar20.spin.bfo_min_cg.g++.4 => log.14Apr20.spin.bfo_min_cg.g++.4} (64%) rename examples/SPIN/spinmin/{log.30Mar20.spin.bfo_min_lbfgs.g++.1 => log.14Apr20.spin.bfo_min_lbfgs.g++.1} (67%) rename examples/SPIN/spinmin/{log.30Mar20.spin.bfo_min_lbfgs.g++.4 => log.14Apr20.spin.bfo_min_lbfgs.g++.4} (67%) rename examples/SPIN/spinmin/{log.30Mar20.spin.iron_min.g++.1 => log.14Apr20.spin.iron_min.g++.1} (73%) rename examples/SPIN/spinmin/{log.30Mar20.spin.iron_min.g++.4 => log.14Apr20.spin.iron_min.g++.4} (73%) diff --git a/examples/SPIN/bfo/log.30Mar20.spin.bfo.g++.1 b/examples/SPIN/bfo/log.14Apr20.spin.bfo.g++.1 similarity index 65% rename from examples/SPIN/bfo/log.30Mar20.spin.bfo.g++.1 rename to examples/SPIN/bfo/log.14Apr20.spin.bfo.g++.1 index f80e8d93fd..c5ad4e70ac 100644 --- a/examples/SPIN/bfo/log.30Mar20.spin.bfo.g++.1 +++ b/examples/SPIN/bfo/log.14Apr20.spin.bfo.g++.1 @@ -1,4 +1,6 @@ -LAMMPS (18 Feb 2020) +LAMMPS (19 Mar 2020) +OMP_NUM_THREADS environment is not set. Defaulting to 1 thread. (../comm.cpp:94) + using 1 OpenMP thread(s) per MPI task # layer sc iron atoms (in the [001] plane) in bismuth oxide units metal @@ -17,7 +19,7 @@ Created orthogonal box = (0 0 0) to (134.64 134.64 19.8) 1 by 1 by 1 MPI processor grid create_atoms 1 box Created 5780 atoms - create_atoms CPU = 0.00285411 secs + create_atoms CPU = 0.00263691 secs # setting mass, mag. moments, and interactions for bfo @@ -82,31 +84,31 @@ Neighbor list info ... bin: none Per MPI rank memory allocation (min/avg/max) = 8.154 | 8.154 | 8.154 Mbytes Step Time v_magnorm PotEng v_emag Temp TotEng - 0 0 0.010071723 -0.75067967 -0.75067967 0 -0.75067967 - 50 0.01 0.0098309931 -2.0051482 -2.0051482 0 -2.0051482 - 100 0.02 0.0095903925 -3.2508773 -3.2508773 0 -3.2508773 - 150 0.03 0.0093489139 -4.4890121 -4.4890121 0 -4.4890121 - 200 0.04 0.0091051407 -5.7205892 -5.7205892 0 -5.7205892 - 250 0.05 0.0088575394 -6.9463058 -6.9463058 0 -6.9463058 - 300 0.06 0.0086053184 -8.166564 -8.166564 0 -8.166564 - 350 0.07 0.0083490959 -9.3816392 -9.3816392 0 -9.3816392 - 400 0.08 0.0080907742 -10.591802 -10.591802 0 -10.591802 - 450 0.09 0.0078327124 -11.797322 -11.797322 0 -11.797322 - 500 0.1 0.0075768488 -12.998416 -12.998416 0 -12.998416 -Loop time of 13.6445 on 1 procs for 500 steps with 5780 atoms + 0 0 0.010071723 -0.69133656 -0.69133656 0 -0.69133656 + 50 0.01 0.0098309931 -1.3200811 -1.3200811 0 -1.3200811 + 100 0.02 0.0095903925 -1.9446727 -1.9446727 0 -1.9446727 + 150 0.03 0.0093489139 -2.5653446 -2.5653446 0 -2.5653446 + 200 0.04 0.0091051407 -3.1824298 -3.1824298 0 -3.1824298 + 250 0.05 0.0088575394 -3.7962506 -3.7962506 0 -3.7962506 + 300 0.06 0.0086053184 -4.4070501 -4.4070501 0 -4.4070501 + 350 0.07 0.0083490959 -5.0149813 -5.0149813 0 -5.0149813 + 400 0.08 0.0080907742 -5.6201417 -5.6201417 0 -5.6201417 + 450 0.09 0.0078327124 -6.222622 -6.222622 0 -6.222622 + 500 0.1 0.0075768488 -6.8225497 -6.8225497 0 -6.8225497 +Loop time of 12.9141 on 1 procs for 500 steps with 5780 atoms -Performance: 0.633 ns/day, 37.901 hours/ns, 36.645 timesteps/s -100.0% CPU use with 1 MPI tasks x no OpenMP threads +Performance: 0.669 ns/day, 35.873 hours/ns, 38.717 timesteps/s +100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- -Pair | 3.7965 | 3.7965 | 3.7965 | 0.0 | 27.82 +Pair | 3.1844 | 3.1844 | 3.1844 | 0.0 | 24.66 Neigh | 0 | 0 | 0 | 0.0 | 0.00 -Comm | 0.011697 | 0.011697 | 0.011697 | 0.0 | 0.09 -Output | 0.049061 | 0.049061 | 0.049061 | 0.0 | 0.36 -Modify | 9.7741 | 9.7741 | 9.7741 | 0.0 | 71.63 -Other | | 0.01323 | | | 0.10 +Comm | 0.012542 | 0.012542 | 0.012542 | 0.0 | 0.10 +Output | 0.048014 | 0.048014 | 0.048014 | 0.0 | 0.37 +Modify | 9.6569 | 9.6569 | 9.6569 | 0.0 | 74.78 +Other | | 0.01233 | | | 0.10 Nlocal: 5780 ave 5780 max 5780 min Histogram: 1 0 0 0 0 0 0 0 0 0 @@ -124,4 +126,4 @@ Dangerous builds = 0 Please see the log.cite file for references relevant to this simulation -Total wall time: 0:00:13 +Total wall time: 0:00:12 diff --git a/examples/SPIN/bfo/log.30Mar20.spin.bfo.g++.4 b/examples/SPIN/bfo/log.14Apr20.spin.bfo.g++.4 similarity index 65% rename from examples/SPIN/bfo/log.30Mar20.spin.bfo.g++.4 rename to examples/SPIN/bfo/log.14Apr20.spin.bfo.g++.4 index d66ddd50d0..655bbaef8e 100644 --- a/examples/SPIN/bfo/log.30Mar20.spin.bfo.g++.4 +++ b/examples/SPIN/bfo/log.14Apr20.spin.bfo.g++.4 @@ -1,4 +1,6 @@ -LAMMPS (18 Feb 2020) +LAMMPS (19 Mar 2020) +OMP_NUM_THREADS environment is not set. Defaulting to 1 thread. (../comm.cpp:94) + using 1 OpenMP thread(s) per MPI task # layer sc iron atoms (in the [001] plane) in bismuth oxide units metal @@ -17,7 +19,7 @@ Created orthogonal box = (0 0 0) to (134.64 134.64 19.8) 2 by 2 by 1 MPI processor grid create_atoms 1 box Created 5780 atoms - create_atoms CPU = 0.00101209 secs + create_atoms CPU = 0.000847816 secs # setting mass, mag. moments, and interactions for bfo @@ -82,31 +84,31 @@ Neighbor list info ... bin: none Per MPI rank memory allocation (min/avg/max) = 7.744 | 7.744 | 7.744 Mbytes Step Time v_magnorm PotEng v_emag Temp TotEng - 0 0 0.010071723 -0.75067967 -0.75067967 0 -0.75067967 - 50 0.01 0.009830993 -2.0051482 -2.0051482 0 -2.0051482 - 100 0.02 0.0095903924 -3.2508773 -3.2508773 0 -3.2508773 - 150 0.03 0.0093489138 -4.4890121 -4.4890121 0 -4.4890121 - 200 0.04 0.0091051405 -5.7205892 -5.7205892 0 -5.7205892 - 250 0.05 0.0088575392 -6.9463058 -6.9463058 0 -6.9463058 - 300 0.06 0.0086053183 -8.166564 -8.166564 0 -8.166564 - 350 0.07 0.0083490958 -9.3816392 -9.3816392 0 -9.3816392 - 400 0.08 0.008090774 -10.591802 -10.591802 0 -10.591802 - 450 0.09 0.0078327123 -11.797322 -11.797322 0 -11.797322 - 500 0.1 0.0075768487 -12.998416 -12.998416 0 -12.998416 -Loop time of 3.88882 on 4 procs for 500 steps with 5780 atoms + 0 0 0.010071723 -0.69133656 -0.69133656 0 -0.69133656 + 50 0.01 0.009830993 -1.3200811 -1.3200811 0 -1.3200811 + 100 0.02 0.0095903924 -1.9446727 -1.9446727 0 -1.9446727 + 150 0.03 0.0093489138 -2.5653446 -2.5653446 0 -2.5653446 + 200 0.04 0.0091051405 -3.1824298 -3.1824298 0 -3.1824298 + 250 0.05 0.0088575392 -3.7962506 -3.7962506 0 -3.7962506 + 300 0.06 0.0086053183 -4.4070501 -4.4070501 0 -4.4070501 + 350 0.07 0.0083490958 -5.0149813 -5.0149813 0 -5.0149813 + 400 0.08 0.008090774 -5.6201417 -5.6201417 0 -5.6201417 + 450 0.09 0.0078327123 -6.222622 -6.222622 0 -6.222622 + 500 0.1 0.0075768487 -6.8225497 -6.8225497 0 -6.8225497 +Loop time of 3.92182 on 4 procs for 500 steps with 5780 atoms -Performance: 2.222 ns/day, 10.802 hours/ns, 128.574 timesteps/s -100.0% CPU use with 4 MPI tasks x no OpenMP threads +Performance: 2.203 ns/day, 10.894 hours/ns, 127.492 timesteps/s +99.9% CPU use with 4 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- -Pair | 0.94501 | 0.96064 | 0.98328 | 1.7 | 24.70 +Pair | 0.80837 | 0.82745 | 0.8485 | 1.6 | 21.10 Neigh | 0 | 0 | 0 | 0.0 | 0.00 -Comm | 0.025942 | 0.051198 | 0.068365 | 7.9 | 1.32 -Output | 0.01292 | 0.012939 | 0.012979 | 0.0 | 0.33 -Modify | 2.8601 | 2.8619 | 2.8649 | 0.1 | 73.59 -Other | | 0.002178 | | | 0.06 +Comm | 0.045699 | 0.067487 | 0.090503 | 6.1 | 1.72 +Output | 0.01387 | 0.0139 | 0.01394 | 0.0 | 0.35 +Modify | 3.0065 | 3.0105 | 3.0138 | 0.2 | 76.76 +Other | | 0.002516 | | | 0.06 Nlocal: 1445 ave 1445 max 1445 min Histogram: 4 0 0 0 0 0 0 0 0 0 diff --git a/examples/SPIN/cobalt_fcc/log.30Mar20.spin.cobalt_fcc.g++.1 b/examples/SPIN/cobalt_fcc/log.14Apr20.spin.cobalt_fcc.g++.1 similarity index 66% rename from examples/SPIN/cobalt_fcc/log.30Mar20.spin.cobalt_fcc.g++.1 rename to examples/SPIN/cobalt_fcc/log.14Apr20.spin.cobalt_fcc.g++.1 index 15cf17fba2..f233c5e9ea 100644 --- a/examples/SPIN/cobalt_fcc/log.30Mar20.spin.cobalt_fcc.g++.1 +++ b/examples/SPIN/cobalt_fcc/log.14Apr20.spin.cobalt_fcc.g++.1 @@ -1,7 +1,11 @@ -LAMMPS (18 Feb 2020) +LAMMPS (19 Mar 2020) +OMP_NUM_THREADS environment is not set. Defaulting to 1 thread. (../comm.cpp:94) + using 1 OpenMP thread(s) per MPI task # fcc cobalt in a 3d periodic box clear +OMP_NUM_THREADS environment is not set. Defaulting to 1 thread. (../comm.cpp:94) + using 1 OpenMP thread(s) per MPI task units metal atom_style spin @@ -19,7 +23,7 @@ Created orthogonal box = (0 0 0) to (17.7 17.7 17.7) 1 by 1 by 1 MPI processor grid create_atoms 1 box Created 500 atoms - create_atoms CPU = 0.000594854 secs + create_atoms CPU = 0.00057292 secs # setting mass, mag. moments, and interactions for fcc cobalt @@ -85,53 +89,53 @@ Neighbor list info ... bin: standard Per MPI rank memory allocation (min/avg/max) = 5.718 | 5.718 | 5.718 Mbytes Step Time v_magx v_magy v_magnorm PotEng v_emag Temp TotEng - 0 0 0 0 1 -2379.0634 -188.09051 100.00543 -2372.6129 - 50 0.005 0 0 1 -2378.7466 -188.09048 95.094679 -2372.6129 - 100 0.01 0 0 1 -2377.8748 -188.09007 81.578321 -2372.6129 - 150 0.015 0 0 1 -2376.6637 -188.08848 62.802727 -2372.6129 - 200 0.02 0 0 1 -2375.4091 -188.08487 43.35108 -2372.6129 - 250 0.025 0 0 1 -2374.4028 -188.07877 27.749821 -2372.6129 - 300 0.03 0 0 1 -2373.8481 -188.07054 19.149389 -2372.6129 - 350 0.035 0 0 1 -2373.8032 -188.06135 18.453387 -2372.6129 - 400 0.04 0 0 1 -2374.177 -188.053 24.249423 -2372.6129 - 450 0.045 0 0 1 -2374.7768 -188.04742 33.548008 -2372.6129 - 500 0.05 0 0 1 -2375.3847 -188.04604 42.973172 -2372.6129 - 550 0.055 0 0 1 -2375.8317 -188.04935 49.902539 -2372.6129 - 600 0.06 0 0 1 -2376.0422 -188.0567 53.166772 -2372.6129 - 650 0.065 0 0 1 -2376.0414 -188.06642 53.153416 -2372.6129 - 700 0.07 0 0 1 -2375.9268 -188.07628 51.377187 -2372.6129 - 750 0.075 0 0 1 -2375.8203 -188.08415 49.725449 -2372.6129 - 800 0.08 0 0 1 -2375.8163 -188.08857 49.663576 -2372.6129 - 850 0.085 0 0 1 -2375.9464 -188.0891 51.681567 -2372.6129 - 900 0.09 0 0 1 -2376.1712 -188.08636 55.166554 -2372.6129 - 950 0.095 0 0 1 -2376.4003 -188.08174 58.718232 -2372.6129 - 1000 0.1 0 0 1 -2376.5317 -188.0769 60.75567 -2372.6129 -Loop time of 4.59877 on 1 procs for 1000 steps with 500 atoms + 0 0 0 0 1 -2285.0679 -94.095041 100.00543 -2278.6175 + 50 0.005 0 0 1 -2284.7512 -94.095025 95.095146 -2278.6175 + 100 0.01 0 0 1 -2283.8798 -94.094815 81.584879 -2278.6175 + 150 0.015 0 0 1 -2282.6701 -94.09401 62.831647 -2278.6175 + 200 0.02 0 0 1 -2281.4185 -94.092175 43.426664 -2278.6174 + 250 0.025 0 0 1 -2280.4165 -94.089084 27.892653 -2278.6174 + 300 0.03 0 0 1 -2279.8662 -94.084906 19.36049 -2278.6174 + 350 0.035 0 0 1 -2279.8238 -94.080244 18.702888 -2278.6174 + 400 0.04 0 0 1 -2280.1962 -94.076013 24.47725 -2278.6174 + 450 0.045 0 0 1 -2280.7898 -94.073181 33.678697 -2278.6175 + 500 0.05 0 0 1 -2281.3871 -94.072475 42.940446 -2278.6175 + 550 0.055 0 0 1 -2281.8215 -94.074138 49.675032 -2278.6175 + 600 0.06 0 0 1 -2282.0209 -94.077829 52.765336 -2278.6175 + 650 0.065 0 0 1 -2282.0136 -94.082703 52.652501 -2278.6175 + 700 0.07 0 0 1 -2281.8997 -94.087644 50.88749 -2278.6174 + 750 0.075 0 0 1 -2281.8013 -94.091583 49.361723 -2278.6174 + 800 0.08 0 0 1 -2281.8108 -94.093792 49.508108 -2278.6174 + 850 0.085 0 0 1 -2281.9558 -94.094064 51.756992 -2278.6174 + 900 0.09 0 0 1 -2282.1927 -94.092723 55.428834 -2278.6175 + 950 0.095 0 0 1 -2282.4277 -94.090469 59.072774 -2278.6175 + 1000 0.1 0 0 1 -2282.5578 -94.088121 61.090565 -2278.6175 +Loop time of 4.4001 on 1 procs for 1000 steps with 500 atoms -Performance: 1.879 ns/day, 12.774 hours/ns, 217.449 timesteps/s -100.0% CPU use with 1 MPI tasks x no OpenMP threads +Performance: 1.964 ns/day, 12.222 hours/ns, 227.268 timesteps/s +100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- -Pair | 2.2974 | 2.2974 | 2.2974 | 0.0 | 49.96 -Neigh | 0.011754 | 0.011754 | 0.011754 | 0.0 | 0.26 -Comm | 0.034065 | 0.034065 | 0.034065 | 0.0 | 0.74 -Output | 0.00037885 | 0.00037885 | 0.00037885 | 0.0 | 0.01 -Modify | 2.2502 | 2.2502 | 2.2502 | 0.0 | 48.93 -Other | | 0.005026 | | | 0.11 +Pair | 2.0815 | 2.0815 | 2.0815 | 0.0 | 47.31 +Neigh | 0.011835 | 0.011835 | 0.011835 | 0.0 | 0.27 +Comm | 0.033331 | 0.033331 | 0.033331 | 0.0 | 0.76 +Output | 0.00045395 | 0.00045395 | 0.00045395 | 0.0 | 0.01 +Modify | 2.2677 | 2.2677 | 2.2677 | 0.0 | 51.54 +Other | | 0.005309 | | | 0.12 Nlocal: 500 ave 500 max 500 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 1956 ave 1956 max 1956 min Histogram: 1 0 0 0 0 0 0 0 0 0 -Neighs: 24065 ave 24065 max 24065 min +Neighs: 24088 ave 24088 max 24088 min Histogram: 1 0 0 0 0 0 0 0 0 0 -FullNghs: 48130 ave 48130 max 48130 min +FullNghs: 48176 ave 48176 max 48176 min Histogram: 1 0 0 0 0 0 0 0 0 0 -Total # of neighbors = 48130 -Ave neighs/atom = 96.26 +Total # of neighbors = 48176 +Ave neighs/atom = 96.352 Neighbor list builds = 6 Dangerous builds = 0 diff --git a/examples/SPIN/cobalt_fcc/log.30Mar20.spin.cobalt_fcc.g++.4 b/examples/SPIN/cobalt_fcc/log.14Apr20.spin.cobalt_fcc.g++.4 similarity index 55% rename from examples/SPIN/cobalt_fcc/log.30Mar20.spin.cobalt_fcc.g++.4 rename to examples/SPIN/cobalt_fcc/log.14Apr20.spin.cobalt_fcc.g++.4 index d1df7975d9..3cbcd94268 100644 --- a/examples/SPIN/cobalt_fcc/log.30Mar20.spin.cobalt_fcc.g++.4 +++ b/examples/SPIN/cobalt_fcc/log.14Apr20.spin.cobalt_fcc.g++.4 @@ -1,7 +1,11 @@ -LAMMPS (18 Feb 2020) +LAMMPS (19 Mar 2020) +OMP_NUM_THREADS environment is not set. Defaulting to 1 thread. (../comm.cpp:94) + using 1 OpenMP thread(s) per MPI task # fcc cobalt in a 3d periodic box clear +OMP_NUM_THREADS environment is not set. Defaulting to 1 thread. (../comm.cpp:94) + using 1 OpenMP thread(s) per MPI task units metal atom_style spin @@ -19,7 +23,7 @@ Created orthogonal box = (0 0 0) to (17.7 17.7 17.7) 1 by 2 by 2 MPI processor grid create_atoms 1 box Created 500 atoms - create_atoms CPU = 0.000725985 secs + create_atoms CPU = 0.000688791 secs # setting mass, mag. moments, and interactions for fcc cobalt @@ -85,53 +89,53 @@ Neighbor list info ... bin: standard Per MPI rank memory allocation (min/avg/max) = 5.664 | 5.664 | 5.664 Mbytes Step Time v_magx v_magy v_magnorm PotEng v_emag Temp TotEng - 0 0 0 0 1 -2379.0634 -188.09051 100.00543 -2372.6129 - 50 0.005 0 0 1 -2378.7518 -188.09036 95.174807 -2372.6129 - 100 0.01 0 0 1 -2377.8926 -188.08965 81.854304 -2372.6129 - 150 0.015 0 0 1 -2376.6939 -188.0877 63.270938 -2372.6129 - 200 0.02 0 0 1 -2375.4424 -188.08381 43.867262 -2372.6129 - 250 0.025 0 0 1 -2374.4238 -188.07767 28.075261 -2372.6129 - 300 0.03 0 0 1 -2373.8414 -188.06966 19.046222 -2372.6129 - 350 0.035 0 0 1 -2373.7604 -188.06096 17.79071 -2372.6129 - 400 0.04 0 0 1 -2374.1016 -188.05326 23.079994 -2372.6129 - 450 0.045 0 0 1 -2374.6852 -188.04831 32.127316 -2372.6129 - 500 0.05 0 0 1 -2375.3032 -188.04737 41.709644 -2372.6129 - 550 0.055 0 0 1 -2375.7894 -188.05082 49.246292 -2372.6129 - 600 0.06 0 0 1 -2376.0615 -188.05795 53.465535 -2372.6129 - 650 0.065 0 0 1 -2376.1297 -188.06713 54.522857 -2372.6129 - 700 0.07 0 0 1 -2376.0725 -188.07626 53.635521 -2372.6129 - 750 0.075 0 0 1 -2375.994 -188.08332 52.419678 -2372.6129 - 800 0.08 0 0 1 -2375.9783 -188.08696 52.176558 -2372.6129 - 850 0.085 0 0 1 -2376.056 -188.0868 53.380592 -2372.6129 - 900 0.09 0 0 1 -2376.196 -188.08348 55.551378 -2372.6129 - 950 0.095 0 0 1 -2376.3243 -188.07838 57.540047 -2372.6129 - 1000 0.1 0 0 1 -2376.3597 -188.07314 58.088674 -2372.6129 -Loop time of 2.55931 on 4 procs for 1000 steps with 500 atoms + 0 0 0 0 1 -2285.0679 -94.095041 100.00543 -2278.6175 + 50 0.005 0 0 1 -2284.7564 -94.094967 95.176149 -2278.6175 + 100 0.01 0 0 1 -2283.8977 -94.094606 81.863661 -2278.6175 + 150 0.015 0 0 1 -2282.7006 -94.09362 63.303924 -2278.6175 + 200 0.02 0 0 1 -2281.452 -94.091648 43.94572 -2278.6174 + 250 0.025 0 0 1 -2280.4374 -94.08853 28.216468 -2278.6174 + 300 0.03 0 0 1 -2279.859 -94.084466 19.248729 -2278.6174 + 350 0.035 0 0 1 -2279.78 -94.080048 18.024631 -2278.6174 + 400 0.04 0 0 1 -2280.1196 -94.076134 23.288369 -2278.6174 + 450 0.045 0 0 1 -2280.697 -94.073612 32.240137 -2278.6175 + 500 0.05 0 0 1 -2281.305 -94.073124 41.666374 -2278.6175 + 550 0.055 0 0 1 -2281.7792 -94.074853 49.019175 -2278.6175 + 600 0.06 0 0 1 -2282.0409 -94.078438 53.075365 -2278.6175 + 650 0.065 0 0 1 -2282.1031 -94.083056 54.040647 -2278.6175 + 700 0.07 0 0 1 -2282.0468 -94.087642 53.167271 -2278.6175 + 750 0.075 0 0 1 -2281.9765 -94.09119 52.076935 -2278.6174 + 800 0.08 0 0 1 -2281.9742 -94.093023 52.041607 -2278.6174 + 850 0.085 0 0 1 -2282.0669 -94.09296 53.478909 -2278.6174 + 900 0.09 0 0 1 -2282.2193 -94.091331 55.842481 -2278.6175 + 950 0.095 0 0 1 -2282.354 -94.088827 57.930866 -2278.6175 + 1000 0.1 0 0 1 -2282.3885 -94.086262 58.464579 -2278.6175 +Loop time of 2.75 on 4 procs for 1000 steps with 500 atoms -Performance: 3.376 ns/day, 7.109 hours/ns, 390.730 timesteps/s -99.9% CPU use with 4 MPI tasks x no OpenMP threads +Performance: 3.142 ns/day, 7.639 hours/ns, 363.637 timesteps/s +99.7% CPU use with 4 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- -Pair | 0.62562 | 0.64212 | 0.65317 | 1.3 | 25.09 -Neigh | 0.0027432 | 0.0030247 | 0.0032065 | 0.3 | 0.12 -Comm | 0.097173 | 0.10838 | 0.12453 | 3.3 | 4.23 -Output | 0.00040555 | 0.00043625 | 0.00050712 | 0.0 | 0.02 -Modify | 1.8009 | 1.8033 | 1.8049 | 0.1 | 70.46 -Other | | 0.002061 | | | 0.08 +Pair | 0.57529 | 0.60652 | 0.63664 | 3.2 | 22.06 +Neigh | 0.0026889 | 0.0029447 | 0.0030761 | 0.3 | 0.11 +Comm | 0.10943 | 0.14471 | 0.17847 | 7.5 | 5.26 +Output | 0.00045419 | 0.00050056 | 0.00060511 | 0.0 | 0.02 +Modify | 1.9865 | 1.9926 | 1.998 | 0.3 | 72.46 +Other | | 0.002738 | | | 0.10 -Nlocal: 125 ave 133 max 116 min -Histogram: 1 0 0 0 0 2 0 0 0 1 -Nghost: 1099 ave 1108 max 1091 min -Histogram: 1 0 0 0 2 0 0 0 0 1 -Neighs: 6032.5 ave 6417 max 5489 min -Histogram: 1 0 0 0 0 0 1 1 0 1 -FullNghs: 12065 ave 13062 max 10970 min -Histogram: 1 0 0 0 0 2 0 0 0 1 +Nlocal: 125 ave 132 max 116 min +Histogram: 1 0 0 0 0 1 1 0 0 1 +Nghost: 1099 ave 1108 max 1092 min +Histogram: 1 0 0 1 1 0 0 0 0 1 +Neighs: 6033 ave 6372 max 5495 min +Histogram: 1 0 0 0 0 0 0 2 0 1 +FullNghs: 12066 ave 12964 max 10977 min +Histogram: 1 0 0 0 0 1 1 0 0 1 -Total # of neighbors = 48260 -Ave neighs/atom = 96.52 +Total # of neighbors = 48264 +Ave neighs/atom = 96.528 Neighbor list builds = 6 Dangerous builds = 0 diff --git a/examples/SPIN/cobalt_hcp/log.14Apr20.spin.cobalt_hcp.g++.1 b/examples/SPIN/cobalt_hcp/log.14Apr20.spin.cobalt_hcp.g++.1 new file mode 100644 index 0000000000..b26892f6e9 --- /dev/null +++ b/examples/SPIN/cobalt_hcp/log.14Apr20.spin.cobalt_hcp.g++.1 @@ -0,0 +1,142 @@ +LAMMPS (19 Mar 2020) +OMP_NUM_THREADS environment is not set. Defaulting to 1 thread. (../comm.cpp:94) + using 1 OpenMP thread(s) per MPI task +# hcp cobalt in a 3d periodic box + +clear +OMP_NUM_THREADS environment is not set. Defaulting to 1 thread. (../comm.cpp:94) + using 1 OpenMP thread(s) per MPI task +units metal +atom_style spin + +dimension 3 +boundary p p p + +# necessary for the serial algorithm (sametag) +atom_modify map array + +lattice hcp 2.5071 +Lattice spacing in x,y,z = 2.5071 4.34242 4.09408 +region box block 0.0 5.0 0.0 5.0 0.0 5.0 +create_box 1 box +Created orthogonal box = (0 0 0) to (12.5355 21.7121 20.4704) + 1 by 1 by 1 MPI processor grid +create_atoms 1 box +Created 500 atoms + create_atoms CPU = 0.00121403 secs + +# setting mass, mag. moments, and interactions for hcp cobalt + +mass 1 58.93 + +set group all spin/random 31 1.72 + 500 settings made for spin/random +#set group all spin 1.72 0.0 0.0 1.0 +velocity all create 100 4928459 rot yes dist gaussian + +#pair_style hybrid/overlay eam/alloy spin/exchange 4.0 spin/neel 4.0 +pair_style hybrid/overlay eam/alloy spin/exchange 4.0 +pair_coeff * * eam/alloy Co_PurjaPun_2012.eam.alloy Co +pair_coeff * * spin/exchange exchange 4.0 -0.3593 1.135028015e-05 1.064568567 +#pair_coeff * * spin/neel neel 4.0 0.0048 0.234 1.168 2.6905 0.705 0.652 + +neighbor 0.1 bin +neigh_modify every 10 check yes delay 20 + +fix 1 all precession/spin anisotropy 0.01 0.0 0.0 1.0 +fix_modify 1 energy yes +fix 2 all langevin/spin 0.0 0.0 21 +fix 3 all nve/spin lattice moving + +timestep 0.0001 + + +compute out_mag all spin +compute out_pe all pe +compute out_ke all ke +compute out_temp all temp + +variable magz equal c_out_mag[3] +variable magnorm equal c_out_mag[4] +variable emag equal c_out_mag[5] +variable tmag equal c_out_mag[6] + +thermo_style custom step time v_magnorm pe v_emag temp press etotal +thermo 50 + +compute outsp all property/atom spx spy spz sp fmx fmy fmz +dump 1 all custom 100 dump_cobalt_hcp.lammpstrj type x y z c_outsp[1] c_outsp[2] c_outsp[3] + +run 1000 +Neighbor list info ... + update every 10 steps, delay 20 steps, check yes + max neighbors/atom: 2000, page size: 100000 + master list distance cutoff = 6.59954 + ghost atom cutoff = 6.59954 + binsize = 3.29977, bins = 4 7 7 + 2 neighbor lists, perpetual/occasional/extra = 2 0 0 + (1) pair eam/alloy, perpetual, half/full from (2) + attributes: half, newton on + pair build: halffull/newton + stencil: none + bin: none + (2) pair spin/exchange, perpetual + attributes: full, newton on + pair build: full/bin/atomonly + stencil: full/bin/3d + bin: standard +Per MPI rank memory allocation (min/avg/max) = 7.902 | 7.902 | 7.902 Mbytes +Step Time v_magnorm PotEng v_emag Temp Press TotEng + 0 0 0.076558814 -2197.5536 -2.5536882 100.00543 -552.75983 -2191.1032 + 50 0.005 0.079437931 -2197.3113 -2.6177795 96.18776 -337.75504 -2191.1071 + 100 0.01 0.079575823 -2196.5768 -2.7375927 84.740309 571.91195 -2191.1109 + 150 0.015 0.078526145 -2195.4996 -2.8719243 67.984081 1845.185 -2191.1146 + 200 0.02 0.077001318 -2194.3502 -3.019723 50.107518 3008.9709 -2191.1182 + 250 0.025 0.077628454 -2193.403 -3.1832392 35.364524 4018.0217 -2191.122 + 300 0.03 0.077407462 -2192.8618 -3.3557644 26.910583 4535.9542 -2191.126 + 350 0.035 0.078090775 -2192.8052 -3.5305639 25.971561 4733.0322 -2191.13 + 400 0.04 0.078594494 -2193.135 -3.6772939 31.026665 4309.2088 -2191.1338 + 450 0.045 0.079898162 -2193.6965 -3.8044501 39.672566 3591.9593 -2191.1376 + 500 0.05 0.079885039 -2194.3293 -3.9435795 49.423774 2698.4519 -2191.1414 + 550 0.055 0.077196547 -2194.8554 -4.0868278 57.523322 1934.2444 -2191.1451 + 600 0.06 0.075430904 -2195.1797 -4.2355252 62.494025 1597.2543 -2191.1488 + 650 0.065 0.076510964 -2195.2854 -4.3752086 64.080496 1656.2312 -2191.1522 + 700 0.07 0.07649426 -2195.2723 -4.5226349 63.825926 1521.7541 -2191.1555 + 750 0.075 0.076254777 -2195.2746 -4.6937954 63.804162 1505.1323 -2191.1592 + 800 0.08 0.074211447 -2195.3567 -4.8567561 65.022623 1203.5409 -2191.1627 + 850 0.085 0.072034236 -2195.5531 -5.0007443 68.003461 900.03381 -2191.1668 + 900 0.09 0.071097702 -2195.8563 -5.1391578 72.641879 548.08834 -2191.1709 + 950 0.095 0.072642434 -2196.2007 -5.2853353 77.926596 194.45928 -2191.1743 + 1000 0.1 0.07306537 -2196.46 -5.4169261 81.891897 -404.70871 -2191.1779 +Loop time of 4.78824 on 1 procs for 1000 steps with 500 atoms + +Performance: 1.804 ns/day, 13.301 hours/ns, 208.845 timesteps/s +100.0% CPU use with 1 MPI tasks x 1 OpenMP threads + +MPI task timing breakdown: +Section | min time | avg time | max time |%varavg| %total +--------------------------------------------------------------- +Pair | 2.3284 | 2.3284 | 2.3284 | 0.0 | 48.63 +Neigh | 0.01273 | 0.01273 | 0.01273 | 0.0 | 0.27 +Comm | 0.042432 | 0.042432 | 0.042432 | 0.0 | 0.89 +Output | 0.0083201 | 0.0083201 | 0.0083201 | 0.0 | 0.17 +Modify | 2.3895 | 2.3895 | 2.3895 | 0.0 | 49.90 +Other | | 0.006823 | | | 0.14 + +Nlocal: 500 ave 500 max 500 min +Histogram: 1 0 0 0 0 0 0 0 0 0 +Nghost: 2444 ave 2444 max 2444 min +Histogram: 1 0 0 0 0 0 0 0 0 0 +Neighs: 27036 ave 27036 max 27036 min +Histogram: 1 0 0 0 0 0 0 0 0 0 +FullNghs: 54072 ave 54072 max 54072 min +Histogram: 1 0 0 0 0 0 0 0 0 0 + +Total # of neighbors = 54072 +Ave neighs/atom = 108.144 +Neighbor list builds = 6 +Dangerous builds = 0 + +Please see the log.cite file for references relevant to this simulation + +Total wall time: 0:00:04 diff --git a/examples/SPIN/cobalt_hcp/log.14Apr20.spin.cobalt_hcp.g++.4 b/examples/SPIN/cobalt_hcp/log.14Apr20.spin.cobalt_hcp.g++.4 new file mode 100644 index 0000000000..ad8bf1807f --- /dev/null +++ b/examples/SPIN/cobalt_hcp/log.14Apr20.spin.cobalt_hcp.g++.4 @@ -0,0 +1,142 @@ +LAMMPS (19 Mar 2020) +OMP_NUM_THREADS environment is not set. Defaulting to 1 thread. (../comm.cpp:94) + using 1 OpenMP thread(s) per MPI task +# hcp cobalt in a 3d periodic box + +clear +OMP_NUM_THREADS environment is not set. Defaulting to 1 thread. (../comm.cpp:94) + using 1 OpenMP thread(s) per MPI task +units metal +atom_style spin + +dimension 3 +boundary p p p + +# necessary for the serial algorithm (sametag) +atom_modify map array + +lattice hcp 2.5071 +Lattice spacing in x,y,z = 2.5071 4.34242 4.09408 +region box block 0.0 5.0 0.0 5.0 0.0 5.0 +create_box 1 box +Created orthogonal box = (0 0 0) to (12.5355 21.7121 20.4704) + 1 by 2 by 2 MPI processor grid +create_atoms 1 box +Created 500 atoms + create_atoms CPU = 0.000710964 secs + +# setting mass, mag. moments, and interactions for hcp cobalt + +mass 1 58.93 + +set group all spin/random 31 1.72 + 500 settings made for spin/random +#set group all spin 1.72 0.0 0.0 1.0 +velocity all create 100 4928459 rot yes dist gaussian + +#pair_style hybrid/overlay eam/alloy spin/exchange 4.0 spin/neel 4.0 +pair_style hybrid/overlay eam/alloy spin/exchange 4.0 +pair_coeff * * eam/alloy Co_PurjaPun_2012.eam.alloy Co +pair_coeff * * spin/exchange exchange 4.0 -0.3593 1.135028015e-05 1.064568567 +#pair_coeff * * spin/neel neel 4.0 0.0048 0.234 1.168 2.6905 0.705 0.652 + +neighbor 0.1 bin +neigh_modify every 10 check yes delay 20 + +fix 1 all precession/spin anisotropy 0.01 0.0 0.0 1.0 +fix_modify 1 energy yes +fix 2 all langevin/spin 0.0 0.0 21 +fix 3 all nve/spin lattice moving + +timestep 0.0001 + + +compute out_mag all spin +compute out_pe all pe +compute out_ke all ke +compute out_temp all temp + +variable magz equal c_out_mag[3] +variable magnorm equal c_out_mag[4] +variable emag equal c_out_mag[5] +variable tmag equal c_out_mag[6] + +thermo_style custom step time v_magnorm pe v_emag temp press etotal +thermo 50 + +compute outsp all property/atom spx spy spz sp fmx fmy fmz +dump 1 all custom 100 dump_cobalt_hcp.lammpstrj type x y z c_outsp[1] c_outsp[2] c_outsp[3] + +run 1000 +Neighbor list info ... + update every 10 steps, delay 20 steps, check yes + max neighbors/atom: 2000, page size: 100000 + master list distance cutoff = 6.59954 + ghost atom cutoff = 6.59954 + binsize = 3.29977, bins = 4 7 7 + 2 neighbor lists, perpetual/occasional/extra = 2 0 0 + (1) pair eam/alloy, perpetual, half/full from (2) + attributes: half, newton on + pair build: halffull/newton + stencil: none + bin: none + (2) pair spin/exchange, perpetual + attributes: full, newton on + pair build: full/bin/atomonly + stencil: full/bin/3d + bin: standard +Per MPI rank memory allocation (min/avg/max) = 7.814 | 7.814 | 7.815 Mbytes +Step Time v_magnorm PotEng v_emag Temp Press TotEng + 0 0 0.076558814 -2197.5536 -2.5536882 100.00543 -552.75983 -2191.1032 + 50 0.005 0.079452711 -2197.3115 -2.6266704 96.190558 -328.47868 -2191.1071 + 100 0.01 0.079678568 -2196.5823 -2.7759025 84.826338 585.21827 -2191.1109 + 150 0.015 0.078665787 -2195.5034 -2.9426881 68.043637 1872.5465 -2191.1146 + 200 0.02 0.076875906 -2194.3466 -3.1163511 50.052941 2986.3962 -2191.1181 + 250 0.025 0.076865073 -2193.3857 -3.2792912 35.095608 4003.4846 -2191.122 + 300 0.03 0.07675751 -2192.8611 -3.4452905 26.902302 4561.1429 -2191.1259 + 350 0.035 0.077351833 -2192.8579 -3.6193072 26.792986 4523.2641 -2191.1297 + 400 0.04 0.077672952 -2193.275 -3.7845654 33.199609 4108.3226 -2191.1336 + 450 0.045 0.077553541 -2193.9028 -3.9247064 42.874729 3267.3626 -2191.1373 + 500 0.05 0.076992612 -2194.5433 -4.0593738 52.743363 2317.5276 -2191.1413 + 550 0.055 0.074971927 -2195.0364 -4.1961092 60.332059 1620.5766 -2191.145 + 600 0.06 0.072652113 -2195.3154 -4.3458839 64.600641 1265.4418 -2191.1486 + 650 0.065 0.071405665 -2195.392 -4.5049778 65.734457 1221.4637 -2191.1521 + 700 0.07 0.072030336 -2195.337 -4.6535106 64.831697 1224.9583 -2191.1553 + 750 0.075 0.072468553 -2195.2702 -4.7829549 63.746912 1220.2392 -2191.1585 + 800 0.08 0.071546019 -2195.3271 -4.9161885 64.581676 1134.3858 -2191.1616 + 850 0.085 0.071414723 -2195.5618 -5.0652271 68.168922 864.52044 -2191.1648 + 900 0.09 0.073428472 -2195.9219 -5.219789 73.702937 556.14868 -2191.168 + 950 0.095 0.0745891 -2196.3065 -5.3782699 79.616238 -64.458151 -2191.1711 + 1000 0.1 0.074027925 -2196.6049 -5.5446493 84.189424 -640.80166 -2191.1746 +Loop time of 2.86028 on 4 procs for 1000 steps with 500 atoms + +Performance: 3.021 ns/day, 7.945 hours/ns, 349.616 timesteps/s +100.0% CPU use with 4 MPI tasks x 1 OpenMP threads + +MPI task timing breakdown: +Section | min time | avg time | max time |%varavg| %total +--------------------------------------------------------------- +Pair | 0.6266 | 0.66621 | 0.68577 | 3.0 | 23.29 +Neigh | 0.0030921 | 0.0031813 | 0.0032392 | 0.1 | 0.11 +Comm | 0.1184 | 0.14023 | 0.18062 | 6.6 | 4.90 +Output | 0.0031779 | 0.0032207 | 0.0033176 | 0.1 | 0.11 +Modify | 2.0432 | 2.0445 | 2.0467 | 0.1 | 71.48 +Other | | 0.002987 | | | 0.10 + +Nlocal: 125 ave 128 max 121 min +Histogram: 1 0 1 0 0 0 0 0 0 2 +Nghost: 1324 ave 1331 max 1318 min +Histogram: 2 0 0 0 0 0 0 0 1 1 +Neighs: 6756.5 ave 6978 max 6543 min +Histogram: 1 1 0 0 0 0 0 0 1 1 +FullNghs: 13513 ave 13915 max 13042 min +Histogram: 1 1 0 0 0 0 0 0 0 2 + +Total # of neighbors = 54052 +Ave neighs/atom = 108.104 +Neighbor list builds = 6 +Dangerous builds = 0 + +Please see the log.cite file for references relevant to this simulation + +Total wall time: 0:00:02 diff --git a/examples/SPIN/cobalt_hcp/log.30Mar20.spin.cobalt_hcp.g++.1 b/examples/SPIN/cobalt_hcp/log.30Mar20.spin.cobalt_hcp.g++.1 deleted file mode 100644 index 3f5cb0e893..0000000000 --- a/examples/SPIN/cobalt_hcp/log.30Mar20.spin.cobalt_hcp.g++.1 +++ /dev/null @@ -1,138 +0,0 @@ -LAMMPS (18 Feb 2020) -# hcp cobalt in a 3d periodic box - -clear -units metal -atom_style spin - -dimension 3 -boundary p p p - -# necessary for the serial algorithm (sametag) -atom_modify map array - -lattice hcp 2.5071 -Lattice spacing in x,y,z = 2.5071 4.34242 4.09408 -region box block 0.0 5.0 0.0 5.0 0.0 5.0 -create_box 1 box -Created orthogonal box = (0 0 0) to (12.5355 21.7121 20.4704) - 1 by 1 by 1 MPI processor grid -create_atoms 1 box -Created 500 atoms - create_atoms CPU = 0.00117397 secs - -# setting mass, mag. moments, and interactions for hcp cobalt - -mass 1 58.93 - -set group all spin/random 31 1.72 - 500 settings made for spin/random -#set group all spin 1.72 0.0 0.0 1.0 -velocity all create 100 4928459 rot yes dist gaussian - -#pair_style hybrid/overlay eam/alloy spin/exchange 4.0 spin/neel 4.0 -pair_style hybrid/overlay eam/alloy spin/exchange 4.0 -pair_coeff * * eam/alloy Co_PurjaPun_2012.eam.alloy Co -pair_coeff * * spin/exchange exchange 4.0 -0.3593 1.135028015e-05 1.064568567 -#pair_coeff * * spin/neel neel 4.0 0.0048 0.234 1.168 2.6905 0.705 0.652 - -neighbor 0.1 bin -neigh_modify every 10 check yes delay 20 - -fix 1 all precession/spin anisotropy 0.01 0.0 0.0 1.0 -fix_modify 1 energy yes -fix 2 all langevin/spin 0.0 0.0 21 -fix 3 all nve/spin lattice moving - -timestep 0.0001 - - -compute out_mag all spin -compute out_pe all pe -compute out_ke all ke -compute out_temp all temp - -variable magz equal c_out_mag[3] -variable magnorm equal c_out_mag[4] -variable emag equal c_out_mag[5] -variable tmag equal c_out_mag[6] - -thermo_style custom step time v_magnorm pe v_emag temp press etotal -thermo 50 - -compute outsp all property/atom spx spy spz sp fmx fmy fmz -dump 1 all custom 100 dump_cobalt_hcp.lammpstrj type x y z c_outsp[1] c_outsp[2] c_outsp[3] - -run 1000 -Neighbor list info ... - update every 10 steps, delay 20 steps, check yes - max neighbors/atom: 2000, page size: 100000 - master list distance cutoff = 6.59954 - ghost atom cutoff = 6.59954 - binsize = 3.29977, bins = 4 7 7 - 2 neighbor lists, perpetual/occasional/extra = 2 0 0 - (1) pair eam/alloy, perpetual, half/full from (2) - attributes: half, newton on - pair build: halffull/newton - stencil: none - bin: none - (2) pair spin/exchange, perpetual - attributes: full, newton on - pair build: full/bin/atomonly - stencil: full/bin/3d - bin: standard -Per MPI rank memory allocation (min/avg/max) = 7.902 | 7.902 | 7.902 Mbytes -Step Time v_magnorm PotEng v_emag Temp Press TotEng - 0 0 0.076558814 -2198.4528 -3.4528061 100.00543 -552.75983 -2192.0023 - 50 0.005 0.07943794 -2198.3999 -3.7088205 98.515758 -366.66997 -2192.0455 - 100 0.01 0.079575155 -2197.9291 -4.1226604 91.922189 477.47884 -2192 - 150 0.015 0.078542395 -2197.1155 -4.619238 80.067885 1716.7288 -2191.951 - 200 0.02 0.077023506 -2196.2933 -5.2897727 65.92849 2936.6679 -2192.0409 - 250 0.025 0.077700923 -2195.5361 -5.9414484 53.573594 4112.0948 -2192.0805 - 300 0.03 0.07774657 -2195.1335 -6.6197723 46.804933 4886.8537 -2192.1145 - 350 0.035 0.078774554 -2195.0914 -7.1946157 47.394499 5379.4752 -2192.0345 - 400 0.04 0.079370667 -2195.4714 -7.7623965 53.642366 5233.2923 -2192.0114 - 450 0.045 0.080429623 -2196.099 -8.2844109 63.475259 4737.1962 -2192.0048 - 500 0.05 0.079683852 -2196.9706 -8.9272785 75.634862 3939.1654 -2192.0921 - 550 0.055 0.077382015 -2197.7492 -9.5343926 87.113531 3264.2402 -2192.1303 - 600 0.06 0.076847472 -2198.2648 -10.06509 96.047078 3054.8173 -2192.0697 - 650 0.065 0.078802112 -2198.4893 -10.530134 100.97465 3136.6247 -2191.9764 - 700 0.07 0.081063717 -2198.6285 -11.059855 102.79546 3140.6445 -2191.9981 - 750 0.075 0.082220669 -2198.6954 -11.523126 103.98355 3256.6914 -2191.9883 - 800 0.08 0.08358463 -2198.9161 -12.013687 106.41036 3159.088 -2192.0525 - 850 0.085 0.084281202 -2199.3713 -12.539376 112.52518 2845.2477 -2192.1133 - 900 0.09 0.085232982 -2200.0109 -13.07512 122.49544 2421.3371 -2192.1099 - 950 0.095 0.085821533 -2200.763 -13.665795 133.25612 1811.7336 -2192.1678 - 1000 0.1 0.087720262 -2201.3249 -14.148781 142.02569 1381.4755 -2192.1641 -Loop time of 5.11405 on 1 procs for 1000 steps with 500 atoms - -Performance: 1.689 ns/day, 14.206 hours/ns, 195.540 timesteps/s -100.0% CPU use with 1 MPI tasks x no OpenMP threads - -MPI task timing breakdown: -Section | min time | avg time | max time |%varavg| %total ---------------------------------------------------------------- -Pair | 2.6184 | 2.6184 | 2.6184 | 0.0 | 51.20 -Neigh | 0.017383 | 0.017383 | 0.017383 | 0.0 | 0.34 -Comm | 0.041471 | 0.041471 | 0.041471 | 0.0 | 0.81 -Output | 0.0079777 | 0.0079777 | 0.0079777 | 0.0 | 0.16 -Modify | 2.4222 | 2.4222 | 2.4222 | 0.0 | 47.36 -Other | | 0.006614 | | | 0.13 - -Nlocal: 500 ave 500 max 500 min -Histogram: 1 0 0 0 0 0 0 0 0 0 -Nghost: 2440 ave 2440 max 2440 min -Histogram: 1 0 0 0 0 0 0 0 0 0 -Neighs: 27405 ave 27405 max 27405 min -Histogram: 1 0 0 0 0 0 0 0 0 0 -FullNghs: 54810 ave 54810 max 54810 min -Histogram: 1 0 0 0 0 0 0 0 0 0 - -Total # of neighbors = 54810 -Ave neighs/atom = 109.62 -Neighbor list builds = 8 -Dangerous builds = 0 - -Please see the log.cite file for references relevant to this simulation - -Total wall time: 0:00:05 diff --git a/examples/SPIN/cobalt_hcp/log.30Mar20.spin.cobalt_hcp.g++.4 b/examples/SPIN/cobalt_hcp/log.30Mar20.spin.cobalt_hcp.g++.4 deleted file mode 100644 index 541a5215ab..0000000000 --- a/examples/SPIN/cobalt_hcp/log.30Mar20.spin.cobalt_hcp.g++.4 +++ /dev/null @@ -1,138 +0,0 @@ -LAMMPS (18 Feb 2020) -# hcp cobalt in a 3d periodic box - -clear -units metal -atom_style spin - -dimension 3 -boundary p p p - -# necessary for the serial algorithm (sametag) -atom_modify map array - -lattice hcp 2.5071 -Lattice spacing in x,y,z = 2.5071 4.34242 4.09408 -region box block 0.0 5.0 0.0 5.0 0.0 5.0 -create_box 1 box -Created orthogonal box = (0 0 0) to (12.5355 21.7121 20.4704) - 1 by 2 by 2 MPI processor grid -create_atoms 1 box -Created 500 atoms - create_atoms CPU = 0.000776052 secs - -# setting mass, mag. moments, and interactions for hcp cobalt - -mass 1 58.93 - -set group all spin/random 31 1.72 - 500 settings made for spin/random -#set group all spin 1.72 0.0 0.0 1.0 -velocity all create 100 4928459 rot yes dist gaussian - -#pair_style hybrid/overlay eam/alloy spin/exchange 4.0 spin/neel 4.0 -pair_style hybrid/overlay eam/alloy spin/exchange 4.0 -pair_coeff * * eam/alloy Co_PurjaPun_2012.eam.alloy Co -pair_coeff * * spin/exchange exchange 4.0 -0.3593 1.135028015e-05 1.064568567 -#pair_coeff * * spin/neel neel 4.0 0.0048 0.234 1.168 2.6905 0.705 0.652 - -neighbor 0.1 bin -neigh_modify every 10 check yes delay 20 - -fix 1 all precession/spin anisotropy 0.01 0.0 0.0 1.0 -fix_modify 1 energy yes -fix 2 all langevin/spin 0.0 0.0 21 -fix 3 all nve/spin lattice moving - -timestep 0.0001 - - -compute out_mag all spin -compute out_pe all pe -compute out_ke all ke -compute out_temp all temp - -variable magz equal c_out_mag[3] -variable magnorm equal c_out_mag[4] -variable emag equal c_out_mag[5] -variable tmag equal c_out_mag[6] - -thermo_style custom step time v_magnorm pe v_emag temp press etotal -thermo 50 - -compute outsp all property/atom spx spy spz sp fmx fmy fmz -dump 1 all custom 100 dump_cobalt_hcp.lammpstrj type x y z c_outsp[1] c_outsp[2] c_outsp[3] - -run 1000 -Neighbor list info ... - update every 10 steps, delay 20 steps, check yes - max neighbors/atom: 2000, page size: 100000 - master list distance cutoff = 6.59954 - ghost atom cutoff = 6.59954 - binsize = 3.29977, bins = 4 7 7 - 2 neighbor lists, perpetual/occasional/extra = 2 0 0 - (1) pair eam/alloy, perpetual, half/full from (2) - attributes: half, newton on - pair build: halffull/newton - stencil: none - bin: none - (2) pair spin/exchange, perpetual - attributes: full, newton on - pair build: full/bin/atomonly - stencil: full/bin/3d - bin: standard -Per MPI rank memory allocation (min/avg/max) = 7.814 | 7.814 | 7.815 Mbytes -Step Time v_magnorm PotEng v_emag Temp Press TotEng - 0 0 0.076558814 -2198.4528 -3.4528061 100.00543 -552.75983 -2192.0023 - 50 0.005 0.079452723 -2198.4072 -3.7248898 98.653871 -355.6344 -2192.0439 - 100 0.01 0.079678361 -2197.9666 -4.1954903 92.537038 501.20706 -2191.9979 - 150 0.015 0.078687908 -2197.1706 -4.7537644 80.964751 1772.0425 -2191.9483 - 200 0.02 0.076916898 -2196.3559 -5.4825199 66.80147 2968.8218 -2192.0472 - 250 0.025 0.076907901 -2195.5231 -6.0861726 53.985569 4164.2625 -2192.0409 - 300 0.03 0.077038948 -2195.071 -6.6943145 47.311565 4988.4746 -2192.0194 - 350 0.035 0.077979283 -2195.1414 -7.3218915 48.534273 5254.6456 -2192.0109 - 400 0.04 0.07796524 -2195.6001 -7.8825889 56.349464 5048.2463 -2191.9655 - 450 0.045 0.077261728 -2196.3704 -8.4695209 67.704551 4408.9497 -2192.0035 - 500 0.05 0.076909669 -2197.2119 -9.052699 80.062881 3672.8649 -2192.0478 - 550 0.055 0.076415935 -2197.9172 -9.6112977 90.952566 3157.7887 -2192.0507 - 600 0.06 0.075747974 -2198.3462 -10.124141 98.466889 3034.2314 -2191.9951 - 650 0.065 0.075037422 -2198.7367 -10.841596 103.22412 2930.0194 -2192.0787 - 700 0.07 0.073914153 -2198.9398 -11.537889 106.34918 3093.1625 -2192.0802 - 750 0.075 0.072420939 -2199.0757 -12.200264 108.80364 3202.7901 -2192.0578 - 800 0.08 0.071916376 -2199.4019 -12.931771 112.92157 3057.8306 -2192.1184 - 850 0.085 0.071169869 -2199.8591 -13.584472 120.32048 2903.2418 -2192.0983 - 900 0.09 0.06872929 -2200.6078 -14.339881 130.25988 2313.3788 -2192.2059 - 950 0.095 0.066974892 -2201.3479 -14.990231 141.56669 1806.6278 -2192.2168 - 1000 0.1 0.066224007 -2201.9613 -15.563509 152.12084 1504.6623 -2192.1494 -Loop time of 2.93458 on 4 procs for 1000 steps with 500 atoms - -Performance: 2.944 ns/day, 8.152 hours/ns, 340.765 timesteps/s -99.9% CPU use with 4 MPI tasks x no OpenMP threads - -MPI task timing breakdown: -Section | min time | avg time | max time |%varavg| %total ---------------------------------------------------------------- -Pair | 0.70936 | 0.73135 | 0.74613 | 1.6 | 24.92 -Neigh | 0.0040097 | 0.0042623 | 0.0043731 | 0.2 | 0.15 -Comm | 0.10633 | 0.12265 | 0.14235 | 3.7 | 4.18 -Output | 0.0031571 | 0.0031891 | 0.0032747 | 0.1 | 0.11 -Modify | 2.067 | 2.0704 | 2.0733 | 0.2 | 70.55 -Other | | 0.00272 | | | 0.09 - -Nlocal: 125 ave 129 max 122 min -Histogram: 1 1 0 0 0 1 0 0 0 1 -Nghost: 1322.5 ave 1330 max 1315 min -Histogram: 2 0 0 0 0 0 0 0 0 2 -Neighs: 6854.5 ave 7053 max 6684 min -Histogram: 2 0 0 0 0 0 0 1 0 1 -FullNghs: 13709 ave 14212 max 13335 min -Histogram: 2 0 0 0 0 0 1 0 0 1 - -Total # of neighbors = 54836 -Ave neighs/atom = 109.672 -Neighbor list builds = 8 -Dangerous builds = 0 - -Please see the log.cite file for references relevant to this simulation - -Total wall time: 0:00:02 diff --git a/examples/SPIN/dipole_spin/log.30Mar20.spin.iron_dipole_cut.g++.1 b/examples/SPIN/dipole_spin/log.14Apr20.spin.iron_dipole_cut.g++.1 similarity index 75% rename from examples/SPIN/dipole_spin/log.30Mar20.spin.iron_dipole_cut.g++.1 rename to examples/SPIN/dipole_spin/log.14Apr20.spin.iron_dipole_cut.g++.1 index 824ce6fc64..db58eec01d 100644 --- a/examples/SPIN/dipole_spin/log.30Mar20.spin.iron_dipole_cut.g++.1 +++ b/examples/SPIN/dipole_spin/log.14Apr20.spin.iron_dipole_cut.g++.1 @@ -1,7 +1,11 @@ -LAMMPS (18 Feb 2020) +LAMMPS (19 Mar 2020) +OMP_NUM_THREADS environment is not set. Defaulting to 1 thread. (../comm.cpp:94) + using 1 OpenMP thread(s) per MPI task # bcc iron in a 3d periodic box clear +OMP_NUM_THREADS environment is not set. Defaulting to 1 thread. (../comm.cpp:94) + using 1 OpenMP thread(s) per MPI task units metal atom_style spin @@ -19,7 +23,7 @@ Created orthogonal box = (0 0 0) to (34.398 34.398 34.398) 1 by 1 by 1 MPI processor grid create_atoms 1 box Created 3456 atoms - create_atoms CPU = 0.00202107 secs + create_atoms CPU = 0.00106382 secs # setting mass, mag. moments, and interactions for bcc iron @@ -88,23 +92,23 @@ Neighbor list info ... bin: none Per MPI rank memory allocation (min/avg/max) = 13.4 | 13.4 | 13.4 Mbytes Step Time v_magx v_magy v_magz v_magnorm v_tmag v_emag PotEng TotEng - 0 0 -1 0 0 1 2.1474527e-35 -768.37511 -15560.055 -15515.394 - 50 0.005 -1 -2.7722752e-10 -2.1828666e-10 1 1.3769384e-08 -768.35793 -15558.423 -15515.394 - 100 0.01 -1 -2.0983066e-09 -1.7330951e-09 1 2.0077771e-08 -768.30868 -15553.81 -15515.394 -Loop time of 7.77893 on 1 procs for 100 steps with 3456 atoms + 0 0 -1 0 0 1 1.0737264e-35 -384.18755 -15175.868 -15131.207 + 50 0.005 -1 -2.7725069e-10 -2.182903e-10 1 6.8851185e-09 -384.17896 -15174.244 -15131.207 + 100 0.01 -1 -2.0990209e-09 -1.7332235e-09 1 1.0040825e-08 -384.15433 -15169.655 -15131.207 +Loop time of 7.47017 on 1 procs for 100 steps with 3456 atoms -Performance: 0.111 ns/day, 216.081 hours/ns, 12.855 timesteps/s -100.0% CPU use with 1 MPI tasks x no OpenMP threads +Performance: 0.116 ns/day, 207.505 hours/ns, 13.387 timesteps/s +99.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- -Pair | 3.5657 | 3.5657 | 3.5657 | 0.0 | 45.84 +Pair | 3.1998 | 3.1998 | 3.1998 | 0.0 | 42.83 Neigh | 0 | 0 | 0 | 0.0 | 0.00 -Comm | 0.013513 | 0.013513 | 0.013513 | 0.0 | 0.17 -Output | 0.0059838 | 0.0059838 | 0.0059838 | 0.0 | 0.08 -Modify | 4.1897 | 4.1897 | 4.1897 | 0.0 | 53.86 -Other | | 0.003969 | | | 0.05 +Comm | 0.015094 | 0.015094 | 0.015094 | 0.0 | 0.20 +Output | 0.006531 | 0.006531 | 0.006531 | 0.0 | 0.09 +Modify | 4.2443 | 4.2443 | 4.2443 | 0.0 | 56.82 +Other | | 0.004467 | | | 0.06 Nlocal: 3456 ave 3456 max 3456 min Histogram: 1 0 0 0 0 0 0 0 0 0 diff --git a/examples/SPIN/dipole_spin/log.30Mar20.spin.iron_dipole_cut.g++.4 b/examples/SPIN/dipole_spin/log.14Apr20.spin.iron_dipole_cut.g++.4 similarity index 75% rename from examples/SPIN/dipole_spin/log.30Mar20.spin.iron_dipole_cut.g++.4 rename to examples/SPIN/dipole_spin/log.14Apr20.spin.iron_dipole_cut.g++.4 index 858504d4f1..a014aae3cd 100644 --- a/examples/SPIN/dipole_spin/log.30Mar20.spin.iron_dipole_cut.g++.4 +++ b/examples/SPIN/dipole_spin/log.14Apr20.spin.iron_dipole_cut.g++.4 @@ -1,7 +1,11 @@ -LAMMPS (18 Feb 2020) +LAMMPS (19 Mar 2020) +OMP_NUM_THREADS environment is not set. Defaulting to 1 thread. (../comm.cpp:94) + using 1 OpenMP thread(s) per MPI task # bcc iron in a 3d periodic box clear +OMP_NUM_THREADS environment is not set. Defaulting to 1 thread. (../comm.cpp:94) + using 1 OpenMP thread(s) per MPI task units metal atom_style spin @@ -19,7 +23,7 @@ Created orthogonal box = (0 0 0) to (34.398 34.398 34.398) 1 by 2 by 2 MPI processor grid create_atoms 1 box Created 3456 atoms - create_atoms CPU = 0.00133705 secs + create_atoms CPU = 0.00132084 secs # setting mass, mag. moments, and interactions for bcc iron @@ -88,23 +92,23 @@ Neighbor list info ... bin: none Per MPI rank memory allocation (min/avg/max) = 9.217 | 9.217 | 9.217 Mbytes Step Time v_magx v_magy v_magz v_magnorm v_tmag v_emag PotEng TotEng - 0 0 -1 0 0 1 2.1474527e-35 -768.37511 -15560.055 -15515.394 - 50 0.005 -1 9.6204015e-11 -3.3767807e-10 1 1.338105e-08 -768.35767 -15558.438 -15515.394 - 100 0.01 -1 7.8881609e-10 -2.7017321e-09 1 1.9622256e-08 -768.30769 -15553.868 -15515.394 -Loop time of 2.28536 on 4 procs for 100 steps with 3456 atoms + 0 0 -1 0 0 1 1.0737264e-35 -384.18755 -15175.868 -15131.207 + 50 0.005 -1 9.6205501e-11 -3.3769045e-10 1 6.6909444e-09 -384.17884 -15174.259 -15131.207 + 100 0.01 -1 7.8887025e-10 -2.7021386e-09 1 9.8130686e-09 -384.15383 -15169.712 -15131.207 +Loop time of 2.27865 on 4 procs for 100 steps with 3456 atoms -Performance: 0.378 ns/day, 63.482 hours/ns, 43.757 timesteps/s -100.0% CPU use with 4 MPI tasks x no OpenMP threads +Performance: 0.379 ns/day, 63.296 hours/ns, 43.886 timesteps/s +99.5% CPU use with 4 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- -Pair | 0.92255 | 0.92511 | 0.92921 | 0.3 | 40.48 +Pair | 0.80959 | 0.8184 | 0.82996 | 0.9 | 35.92 Neigh | 0 | 0 | 0 | 0.0 | 0.00 -Comm | 0.022256 | 0.026523 | 0.029107 | 1.7 | 1.16 -Output | 0.0018489 | 0.0018537 | 0.0018642 | 0.0 | 0.08 -Modify | 1.3298 | 1.3301 | 1.3303 | 0.0 | 58.20 -Other | | 0.001781 | | | 0.08 +Comm | 0.035061 | 0.046857 | 0.055443 | 3.9 | 2.06 +Output | 0.0018592 | 0.0018642 | 0.0018783 | 0.0 | 0.08 +Modify | 1.4085 | 1.4095 | 1.41 | 0.1 | 61.86 +Other | | 0.002023 | | | 0.09 Nlocal: 864 ave 864 max 864 min Histogram: 4 0 0 0 0 0 0 0 0 0 diff --git a/examples/SPIN/dipole_spin/log.30Mar20.spin.iron_dipole_ewald.g++.1 b/examples/SPIN/dipole_spin/log.14Apr20.spin.iron_dipole_ewald.g++.1 similarity index 74% rename from examples/SPIN/dipole_spin/log.30Mar20.spin.iron_dipole_ewald.g++.1 rename to examples/SPIN/dipole_spin/log.14Apr20.spin.iron_dipole_ewald.g++.1 index 8be05871aa..f6c015bb20 100644 --- a/examples/SPIN/dipole_spin/log.30Mar20.spin.iron_dipole_ewald.g++.1 +++ b/examples/SPIN/dipole_spin/log.14Apr20.spin.iron_dipole_ewald.g++.1 @@ -1,7 +1,11 @@ -LAMMPS (18 Feb 2020) +LAMMPS (19 Mar 2020) +OMP_NUM_THREADS environment is not set. Defaulting to 1 thread. (../comm.cpp:94) + using 1 OpenMP thread(s) per MPI task # bcc iron in a 3d periodic box clear +OMP_NUM_THREADS environment is not set. Defaulting to 1 thread. (../comm.cpp:94) + using 1 OpenMP thread(s) per MPI task units metal atom_style spin @@ -19,7 +23,7 @@ Created orthogonal box = (0 0 0) to (34.398 34.398 34.398) 1 by 1 by 1 MPI processor grid create_atoms 1 box Created 3456 atoms - create_atoms CPU = 0.00196004 secs + create_atoms CPU = 0.00187302 secs # setting mass, mag. moments, and interactions for bcc iron @@ -69,8 +73,8 @@ run 100 EwaldDipoleSpin initialization ... using 12-bit tables for long-range coulomb (../kspace.cpp:332) G vector (1/distance) = 0.324623 - estimated absolute RMS force accuracy = 7.95231e-79 - estimated relative force accuracy = 5.52258e-80 + estimated absolute RMS force accuracy = 1.69788e-59 + estimated relative force accuracy = 1.17911e-60 KSpace vectors: actual max1d max3d = 2084 10 4630 kxmax kymax kzmax = 10 10 10 Neighbor list info ... @@ -97,24 +101,24 @@ Neighbor list info ... bin: none Per MPI rank memory allocation (min/avg/max) = 30.07 | 30.07 | 30.07 Mbytes Step Time v_magx v_magy v_magz v_magnorm v_tmag v_emag PotEng TotEng - 0 0 -1 0 0 1 5.1745772e-37 -767.88567 -15559.577 -15514.916 - 50 0.005 -1 4.3660916e-09 -2.1918692e-09 1 1.06962e-09 -767.86847 -15557.945 -15514.916 - 100 0.01 -1 9.9854966e-09 -4.2823677e-09 1 4.6535258e-09 -767.81917 -15553.332 -15514.916 -Loop time of 25.018 on 1 procs for 100 steps with 3456 atoms + 0 0 -1 0 0 1 2.5872886e-37 -383.94283 -15175.635 -15130.974 + 50 0.005 -1 4.3660908e-09 -2.1918693e-09 1 5.3484784e-10 -383.93423 -15174.011 -15130.974 + 100 0.01 -1 9.9854743e-09 -4.282369e-09 1 2.3273467e-09 -383.90957 -15169.421 -15130.974 +Loop time of 24.8682 on 1 procs for 100 steps with 3456 atoms -Performance: 0.035 ns/day, 694.944 hours/ns, 3.997 timesteps/s -100.0% CPU use with 1 MPI tasks x no OpenMP threads +Performance: 0.035 ns/day, 690.783 hours/ns, 4.021 timesteps/s +100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- -Pair | 4.8287 | 4.8287 | 4.8287 | 0.0 | 19.30 -Kspace | 10.312 | 10.312 | 10.312 | 0.0 | 41.22 +Pair | 4.6097 | 4.6097 | 4.6097 | 0.0 | 18.54 +Kspace | 10.303 | 10.303 | 10.303 | 0.0 | 41.43 Neigh | 0 | 0 | 0 | 0.0 | 0.00 -Comm | 0.013958 | 0.013958 | 0.013958 | 0.0 | 0.06 -Output | 0.0060771 | 0.0060771 | 0.0060771 | 0.0 | 0.02 -Modify | 9.8533 | 9.8533 | 9.8533 | 0.0 | 39.38 -Other | | 0.004097 | | | 0.02 +Comm | 0.015258 | 0.015258 | 0.015258 | 0.0 | 0.06 +Output | 0.006583 | 0.006583 | 0.006583 | 0.0 | 0.03 +Modify | 9.9285 | 9.9285 | 9.9285 | 0.0 | 39.92 +Other | | 0.004751 | | | 0.02 Nlocal: 3456 ave 3456 max 3456 min Histogram: 1 0 0 0 0 0 0 0 0 0 diff --git a/examples/SPIN/dipole_spin/log.30Mar20.spin.iron_dipole_ewald.g++.4 b/examples/SPIN/dipole_spin/log.14Apr20.spin.iron_dipole_ewald.g++.4 similarity index 73% rename from examples/SPIN/dipole_spin/log.30Mar20.spin.iron_dipole_ewald.g++.4 rename to examples/SPIN/dipole_spin/log.14Apr20.spin.iron_dipole_ewald.g++.4 index 391f68e5ce..b70221f603 100644 --- a/examples/SPIN/dipole_spin/log.30Mar20.spin.iron_dipole_ewald.g++.4 +++ b/examples/SPIN/dipole_spin/log.14Apr20.spin.iron_dipole_ewald.g++.4 @@ -1,7 +1,11 @@ -LAMMPS (18 Feb 2020) +LAMMPS (19 Mar 2020) +OMP_NUM_THREADS environment is not set. Defaulting to 1 thread. (../comm.cpp:94) + using 1 OpenMP thread(s) per MPI task # bcc iron in a 3d periodic box clear +OMP_NUM_THREADS environment is not set. Defaulting to 1 thread. (../comm.cpp:94) + using 1 OpenMP thread(s) per MPI task units metal atom_style spin @@ -19,7 +23,7 @@ Created orthogonal box = (0 0 0) to (34.398 34.398 34.398) 1 by 2 by 2 MPI processor grid create_atoms 1 box Created 3456 atoms - create_atoms CPU = 0.000954151 secs + create_atoms CPU = 0.000773907 secs # setting mass, mag. moments, and interactions for bcc iron @@ -69,8 +73,8 @@ run 100 EwaldDipoleSpin initialization ... using 12-bit tables for long-range coulomb (../kspace.cpp:332) G vector (1/distance) = 0.324623 - estimated absolute RMS force accuracy = 0 - estimated relative force accuracy = 0 + estimated absolute RMS force accuracy = 2.94041e-64 + estimated relative force accuracy = 2.042e-65 KSpace vectors: actual max1d max3d = 2084 10 4630 kxmax kymax kzmax = 10 10 10 Neighbor list info ... @@ -97,24 +101,24 @@ Neighbor list info ... bin: none Per MPI rank memory allocation (min/avg/max) = 25.89 | 25.89 | 25.89 Mbytes Step Time v_magx v_magy v_magz v_magnorm v_tmag v_emag PotEng TotEng - 0 0 -1 0 0 1 7.0215129e-37 -767.88567 -15559.577 -15514.916 - 50 0.005 -1 4.3196063e-09 -2.1966927e-09 1 1.0343915e-09 -767.86822 -15557.96 -15514.916 - 100 0.01 -1 9.7636593e-09 -4.3236953e-09 1 4.4886362e-09 -767.81819 -15553.39 -15514.916 -Loop time of 6.6465 on 4 procs for 100 steps with 3456 atoms + 0 0 -1 0 0 1 3.5107565e-37 -383.94283 -15175.635 -15130.974 + 50 0.005 -1 4.3196054e-09 -2.1966927e-09 1 5.1723249e-10 -383.93411 -15174.026 -15130.974 + 100 0.01 -1 9.7636345e-09 -4.3236965e-09 1 2.2448849e-09 -383.90908 -15169.479 -15130.974 +Loop time of 7.03264 on 4 procs for 100 steps with 3456 atoms -Performance: 0.130 ns/day, 184.625 hours/ns, 15.046 timesteps/s -100.0% CPU use with 4 MPI tasks x no OpenMP threads +Performance: 0.123 ns/day, 195.351 hours/ns, 14.219 timesteps/s +99.9% CPU use with 4 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- -Pair | 1.2385 | 1.252 | 1.279 | 1.4 | 18.84 -Kspace | 2.5335 | 2.5456 | 2.5582 | 0.6 | 38.30 +Pair | 1.1743 | 1.207 | 1.2416 | 2.2 | 17.16 +Kspace | 2.6173 | 2.6542 | 2.7273 | 2.7 | 37.74 Neigh | 0 | 0 | 0 | 0.0 | 0.00 -Comm | 0.026179 | 0.042528 | 0.054258 | 5.0 | 0.64 -Output | 0.0018868 | 0.001893 | 0.0019078 | 0.0 | 0.03 -Modify | 2.801 | 2.8024 | 2.8039 | 0.1 | 42.16 -Other | | 0.002123 | | | 0.03 +Comm | 0.042837 | 0.11362 | 0.1882 | 16.9 | 1.62 +Output | 0.0018778 | 0.0018882 | 0.0019088 | 0.0 | 0.03 +Modify | 3.0484 | 3.0535 | 3.0606 | 0.3 | 43.42 +Other | | 0.002387 | | | 0.03 Nlocal: 864 ave 864 max 864 min Histogram: 4 0 0 0 0 0 0 0 0 0 @@ -132,4 +136,4 @@ Dangerous builds = 0 Please see the log.cite file for references relevant to this simulation -Total wall time: 0:00:06 +Total wall time: 0:00:07 diff --git a/examples/SPIN/dipole_spin/log.30Mar20.spin.iron_dipole_pppm.g++.1 b/examples/SPIN/dipole_spin/log.14Apr20.spin.iron_dipole_pppm.g++.1 similarity index 77% rename from examples/SPIN/dipole_spin/log.30Mar20.spin.iron_dipole_pppm.g++.1 rename to examples/SPIN/dipole_spin/log.14Apr20.spin.iron_dipole_pppm.g++.1 index 0e70fe617a..3b2c36b40c 100644 --- a/examples/SPIN/dipole_spin/log.30Mar20.spin.iron_dipole_pppm.g++.1 +++ b/examples/SPIN/dipole_spin/log.14Apr20.spin.iron_dipole_pppm.g++.1 @@ -1,7 +1,11 @@ -LAMMPS (18 Feb 2020) +LAMMPS (19 Mar 2020) +OMP_NUM_THREADS environment is not set. Defaulting to 1 thread. (../comm.cpp:94) + using 1 OpenMP thread(s) per MPI task # bcc iron in a 3d periodic box clear +OMP_NUM_THREADS environment is not set. Defaulting to 1 thread. (../comm.cpp:94) + using 1 OpenMP thread(s) per MPI task units metal atom_style spin @@ -19,7 +23,7 @@ Created orthogonal box = (0 0 0) to (34.398 34.398 34.398) 1 by 1 by 1 MPI processor grid create_atoms 1 box Created 3456 atoms - create_atoms CPU = 0.00161791 secs + create_atoms CPU = 0.00192595 secs # setting mass, mag. moments, and interactions for bcc iron @@ -99,24 +103,24 @@ Neighbor list info ... bin: none Per MPI rank memory allocation (min/avg/max) = 16.27 | 16.27 | 16.27 Mbytes Step Time v_magx v_magy v_magz v_magnorm v_tmag v_emag PotEng TotEng - 0 0 -1 0 0 1 7.5993542e-37 -767.89759 -15559.59 -15514.929 - 50 0.005 -1 3.6585337e-09 -1.9445403e-09 1 1.0281024e-09 -767.88039 -15557.958 -15514.929 - 100 0.01 -1 7.3585728e-09 -3.8640878e-09 1 4.0389855e-09 -767.83109 -15553.345 -15514.929 -Loop time of 15.3675 on 1 procs for 100 steps with 3456 atoms + 0 0 -1 0 0 1 3.7996771e-37 -383.94879 -15175.641 -15130.98 + 50 0.005 -1 3.6585337e-09 -1.9445403e-09 1 5.1408909e-10 -383.94019 -15174.017 -15130.98 + 100 0.01 -1 7.3585736e-09 -3.8640869e-09 1 2.0200831e-09 -383.91553 -15169.428 -15130.98 +Loop time of 15.1465 on 1 procs for 100 steps with 3456 atoms -Performance: 0.056 ns/day, 426.874 hours/ns, 6.507 timesteps/s -100.0% CPU use with 1 MPI tasks x no OpenMP threads +Performance: 0.057 ns/day, 420.737 hours/ns, 6.602 timesteps/s +100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- -Pair | 4.8225 | 4.8225 | 4.8225 | 0.0 | 31.38 -Kspace | 0.67714 | 0.67714 | 0.67714 | 0.0 | 4.41 +Pair | 4.6008 | 4.6008 | 4.6008 | 0.0 | 30.38 +Kspace | 0.65995 | 0.65995 | 0.65995 | 0.0 | 4.36 Neigh | 0 | 0 | 0 | 0.0 | 0.00 -Comm | 0.013798 | 0.013798 | 0.013798 | 0.0 | 0.09 -Output | 0.006103 | 0.006103 | 0.006103 | 0.0 | 0.04 -Modify | 9.8438 | 9.8438 | 9.8438 | 0.0 | 64.06 -Other | | 0.004046 | | | 0.03 +Comm | 0.01495 | 0.01495 | 0.01495 | 0.0 | 0.10 +Output | 0.0065951 | 0.0065951 | 0.0065951 | 0.0 | 0.04 +Modify | 9.8589 | 9.8589 | 9.8589 | 0.0 | 65.09 +Other | | 0.005332 | | | 0.04 Nlocal: 3456 ave 3456 max 3456 min Histogram: 1 0 0 0 0 0 0 0 0 0 diff --git a/examples/SPIN/dipole_spin/log.30Mar20.spin.iron_dipole_pppm.g++.4 b/examples/SPIN/dipole_spin/log.14Apr20.spin.iron_dipole_pppm.g++.4 similarity index 76% rename from examples/SPIN/dipole_spin/log.30Mar20.spin.iron_dipole_pppm.g++.4 rename to examples/SPIN/dipole_spin/log.14Apr20.spin.iron_dipole_pppm.g++.4 index 6569b5784d..1c3394dfbf 100644 --- a/examples/SPIN/dipole_spin/log.30Mar20.spin.iron_dipole_pppm.g++.4 +++ b/examples/SPIN/dipole_spin/log.14Apr20.spin.iron_dipole_pppm.g++.4 @@ -1,7 +1,11 @@ -LAMMPS (18 Feb 2020) +LAMMPS (19 Mar 2020) +OMP_NUM_THREADS environment is not set. Defaulting to 1 thread. (../comm.cpp:94) + using 1 OpenMP thread(s) per MPI task # bcc iron in a 3d periodic box clear +OMP_NUM_THREADS environment is not set. Defaulting to 1 thread. (../comm.cpp:94) + using 1 OpenMP thread(s) per MPI task units metal atom_style spin @@ -19,7 +23,7 @@ Created orthogonal box = (0 0 0) to (34.398 34.398 34.398) 1 by 2 by 2 MPI processor grid create_atoms 1 box Created 3456 atoms - create_atoms CPU = 0.000971079 secs + create_atoms CPU = 0.0007658 secs # setting mass, mag. moments, and interactions for bcc iron @@ -99,24 +103,24 @@ Neighbor list info ... bin: none Per MPI rank memory allocation (min/avg/max) = 10.42 | 10.42 | 10.42 Mbytes Step Time v_magx v_magy v_magz v_magnorm v_tmag v_emag PotEng TotEng - 0 0 -1 0 0 1 4.6346382e-37 -767.89759 -15559.59 -15514.929 - 50 0.005 -1 3.6593054e-09 -1.9379563e-09 1 9.9494035e-10 -767.88014 -15557.972 -15514.929 - 100 0.01 -1 7.3731919e-09 -3.8151563e-09 1 3.9088598e-09 -767.8301 -15553.402 -15514.929 -Loop time of 4.2664 on 4 procs for 100 steps with 3456 atoms + 0 0 -1 0 0 1 2.3173191e-37 -383.94879 -15175.641 -15130.98 + 50 0.005 -1 3.6593053e-09 -1.9379563e-09 1 4.9750695e-10 -383.94007 -15174.032 -15130.98 + 100 0.01 -1 7.3731899e-09 -3.8151552e-09 1 1.9550037e-09 -383.91504 -15169.485 -15130.98 +Loop time of 4.3717 on 4 procs for 100 steps with 3456 atoms -Performance: 0.203 ns/day, 118.511 hours/ns, 23.439 timesteps/s -100.0% CPU use with 4 MPI tasks x no OpenMP threads +Performance: 0.198 ns/day, 121.436 hours/ns, 22.874 timesteps/s +100.0% CPU use with 4 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- -Pair | 1.2363 | 1.2472 | 1.2582 | 0.7 | 29.23 -Kspace | 0.21574 | 0.2267 | 0.23779 | 1.6 | 5.31 +Pair | 1.1624 | 1.1869 | 1.2125 | 1.8 | 27.15 +Kspace | 0.24468 | 0.26758 | 0.29157 | 3.6 | 6.12 Neigh | 0 | 0 | 0 | 0.0 | 0.00 -Comm | 0.024395 | 0.024487 | 0.024633 | 0.1 | 0.57 -Output | 0.0018759 | 0.0018809 | 0.001894 | 0.0 | 0.04 -Modify | 2.7639 | 2.7641 | 2.7643 | 0.0 | 64.79 -Other | | 0.00197 | | | 0.05 +Comm | 0.027149 | 0.030758 | 0.033902 | 1.7 | 0.70 +Output | 0.0030079 | 0.0030248 | 0.0030622 | 0.0 | 0.07 +Modify | 2.8782 | 2.8806 | 2.8837 | 0.1 | 65.89 +Other | | 0.002793 | | | 0.06 Nlocal: 864 ave 864 max 864 min Histogram: 4 0 0 0 0 0 0 0 0 0 diff --git a/examples/SPIN/iron/log.14Apr20.spin.iron.g++.1 b/examples/SPIN/iron/log.14Apr20.spin.iron.g++.1 new file mode 100644 index 0000000000..0f3257bc05 --- /dev/null +++ b/examples/SPIN/iron/log.14Apr20.spin.iron.g++.1 @@ -0,0 +1,141 @@ +LAMMPS (19 Mar 2020) +OMP_NUM_THREADS environment is not set. Defaulting to 1 thread. (../comm.cpp:94) + using 1 OpenMP thread(s) per MPI task +# bcc iron in a 3d periodic box + +clear +OMP_NUM_THREADS environment is not set. Defaulting to 1 thread. (../comm.cpp:94) + using 1 OpenMP thread(s) per MPI task +units metal +atom_style spin + +dimension 3 +boundary p p p + +# necessary for the serial algorithm (sametag) +atom_modify map array + +lattice bcc 2.8665 +Lattice spacing in x,y,z = 2.8665 2.8665 2.8665 +region box block 0.0 5.0 0.0 5.0 0.0 5.0 +create_box 1 box +Created orthogonal box = (0 0 0) to (14.3325 14.3325 14.3325) + 1 by 1 by 1 MPI processor grid +create_atoms 1 box +Created 250 atoms + create_atoms CPU = 0.00103498 secs + +# setting mass, mag. moments, and interactions for bcc iron + +mass 1 55.845 + +set group all spin/random 31 2.2 + 250 settings made for spin/random +# set group all spin 2.2 0.0 0.0 1.0 +velocity all create 100 4928459 rot yes dist gaussian + +pair_style hybrid/overlay eam/alloy spin/exchange 3.5 +pair_coeff * * eam/alloy Fe_Mishin2006.eam.alloy Fe +pair_coeff * * spin/exchange exchange 3.4 0.02726 0.2171 1.841 + +neighbor 0.1 bin +neigh_modify every 10 check yes delay 20 + +fix 1 all precession/spin zeeman 0.0 0.0 0.0 1.0 +fix_modify 1 energy yes +fix 2 all langevin/spin 0.0 0.0 21 + +fix 3 all nve/spin lattice moving +timestep 0.0001 + +# compute and output options + +compute out_mag all spin +compute out_pe all pe +compute out_ke all ke +compute out_temp all temp + +variable magz equal c_out_mag[3] +variable magnorm equal c_out_mag[4] +variable emag equal c_out_mag[5] +variable tmag equal c_out_mag[6] + +thermo_style custom step time v_magnorm v_tmag temp v_emag ke pe press etotal +thermo 50 + +compute outsp all property/atom spx spy spz sp fmx fmy fmz +dump 1 all custom 100 dump_iron.lammpstrj type x y z c_outsp[1] c_outsp[2] c_outsp[3] + +run 1000 +Neighbor list info ... + update every 10 steps, delay 20 steps, check yes + max neighbors/atom: 2000, page size: 100000 + master list distance cutoff = 5.77337 + ghost atom cutoff = 5.77337 + binsize = 2.88668, bins = 5 5 5 + 2 neighbor lists, perpetual/occasional/extra = 2 0 0 + (1) pair eam/alloy, perpetual, half/full from (2) + attributes: half, newton on + pair build: halffull/newton + stencil: none + bin: none + (2) pair spin/exchange, perpetual + attributes: full, newton on + pair build: full/bin/atomonly + stencil: full/bin/3d + bin: standard +Per MPI rank memory allocation (min/avg/max) = 7.82 | 7.82 | 7.82 Mbytes +Step Time v_magnorm v_tmag Temp v_emag KinEng PotEng Press TotEng + 0 0 0.076456975 4554.5462 100.00358 -0.42895634 3.2186929 -1070.429 394.43342 -1067.2103 + 50 0.005 0.076456974 4671.3033 96.520068 -0.43128393 3.1065733 -1070.3169 707.2166 -1067.2103 + 100 0.01 0.076456983 4793.2674 86.525198 -0.43550567 2.7848806 -1069.9952 1456.8628 -1067.2103 + 150 0.015 0.076456973 4894.1924 71.664875 -0.44035101 2.3065896 -1069.5169 2510.4447 -1067.2103 + 200 0.02 0.076456944 4859.9379 54.610496 -0.44591875 1.7576812 -1068.968 3686.7124 -1067.2103 + 250 0.025 0.076456953 4636.3427 38.560198 -0.45258831 1.2410899 -1068.4514 4757.3215 -1067.2103 + 300 0.03 0.076457027 4333.5734 26.459387 -0.45961266 0.85161592 -1068.0619 5505.1963 -1067.2103 + 350 0.035 0.076457102 4124.1453 20.205123 -0.46569388 0.65031758 -1067.8606 5768.9329 -1067.2103 + 400 0.04 0.076457116 4064.6843 20.142986 -0.47038245 0.64831763 -1067.8586 5521.4162 -1067.2103 + 450 0.045 0.076457072 4076.2576 25.084719 -0.4741092 0.80737114 -1068.0176 4890.8714 -1067.2103 + 500 0.05 0.076457001 4105.5788 32.863873 -0.47765283 1.0577493 -1068.268 4093.2603 -1067.2103 + 550 0.055 0.076456962 4109.0613 41.126745 -0.48188168 1.3236962 -1068.534 3337.5111 -1067.2103 + 600 0.06 0.076456996 3993.3891 47.996188 -0.48790867 1.5447946 -1068.7551 2767.4353 -1067.2103 + 650 0.065 0.076457077 3776.2342 52.386407 -0.49621451 1.6860972 -1068.8964 2458.9058 -1067.2103 + 700 0.07 0.076457137 3586.7963 54.031337 -0.50582777 1.7390405 -1068.9493 2397.5333 -1067.2103 + 750 0.075 0.076457135 3535.1994 53.389736 -0.51542639 1.7183901 -1068.9287 2514.1889 -1067.2103 + 800 0.08 0.076457118 3585.6546 51.428399 -0.52423597 1.6552629 -1068.8655 2732.6669 -1067.2103 + 850 0.085 0.076457118 3634.4891 49.293001 -0.53165471 1.5865335 -1068.7968 2977.6259 -1067.2103 + 900 0.09 0.076457126 3660.3333 47.999274 -0.53780479 1.5448939 -1068.7552 3176.4112 -1067.2103 + 950 0.095 0.076457129 3671.3259 48.180409 -0.54376787 1.5507239 -1068.761 3283.2242 -1067.2103 + 1000 0.1 0.076457139 3628.6038 49.917341 -0.55029097 1.6066284 -1068.8169 3283.2361 -1067.2103 +Loop time of 1.66624 on 1 procs for 1000 steps with 250 atoms + +Performance: 5.185 ns/day, 4.628 hours/ns, 600.152 timesteps/s +99.7% CPU use with 1 MPI tasks x 1 OpenMP threads + +MPI task timing breakdown: +Section | min time | avg time | max time |%varavg| %total +--------------------------------------------------------------- +Pair | 0.73884 | 0.73884 | 0.73884 | 0.0 | 44.34 +Neigh | 0.0045731 | 0.0045731 | 0.0045731 | 0.0 | 0.27 +Comm | 0.023681 | 0.023681 | 0.023681 | 0.0 | 1.42 +Output | 0.0042441 | 0.0042441 | 0.0042441 | 0.0 | 0.25 +Modify | 0.89131 | 0.89131 | 0.89131 | 0.0 | 53.49 +Other | | 0.003589 | | | 0.22 + +Nlocal: 250 ave 250 max 250 min +Histogram: 1 0 0 0 0 0 0 0 0 0 +Nghost: 1407 ave 1407 max 1407 min +Histogram: 1 0 0 0 0 0 0 0 0 0 +Neighs: 7868 ave 7868 max 7868 min +Histogram: 1 0 0 0 0 0 0 0 0 0 +FullNghs: 15736 ave 15736 max 15736 min +Histogram: 1 0 0 0 0 0 0 0 0 0 + +Total # of neighbors = 15736 +Ave neighs/atom = 62.944 +Neighbor list builds = 6 +Dangerous builds = 0 + +Please see the log.cite file for references relevant to this simulation + +Total wall time: 0:00:01 diff --git a/examples/SPIN/iron/log.14Apr20.spin.iron.g++.4 b/examples/SPIN/iron/log.14Apr20.spin.iron.g++.4 new file mode 100644 index 0000000000..1cfa74559b --- /dev/null +++ b/examples/SPIN/iron/log.14Apr20.spin.iron.g++.4 @@ -0,0 +1,141 @@ +LAMMPS (19 Mar 2020) +OMP_NUM_THREADS environment is not set. Defaulting to 1 thread. (../comm.cpp:94) + using 1 OpenMP thread(s) per MPI task +# bcc iron in a 3d periodic box + +clear +OMP_NUM_THREADS environment is not set. Defaulting to 1 thread. (../comm.cpp:94) + using 1 OpenMP thread(s) per MPI task +units metal +atom_style spin + +dimension 3 +boundary p p p + +# necessary for the serial algorithm (sametag) +atom_modify map array + +lattice bcc 2.8665 +Lattice spacing in x,y,z = 2.8665 2.8665 2.8665 +region box block 0.0 5.0 0.0 5.0 0.0 5.0 +create_box 1 box +Created orthogonal box = (0 0 0) to (14.3325 14.3325 14.3325) + 1 by 2 by 2 MPI processor grid +create_atoms 1 box +Created 250 atoms + create_atoms CPU = 0.000688791 secs + +# setting mass, mag. moments, and interactions for bcc iron + +mass 1 55.845 + +set group all spin/random 31 2.2 + 250 settings made for spin/random +# set group all spin 2.2 0.0 0.0 1.0 +velocity all create 100 4928459 rot yes dist gaussian + +pair_style hybrid/overlay eam/alloy spin/exchange 3.5 +pair_coeff * * eam/alloy Fe_Mishin2006.eam.alloy Fe +pair_coeff * * spin/exchange exchange 3.4 0.02726 0.2171 1.841 + +neighbor 0.1 bin +neigh_modify every 10 check yes delay 20 + +fix 1 all precession/spin zeeman 0.0 0.0 0.0 1.0 +fix_modify 1 energy yes +fix 2 all langevin/spin 0.0 0.0 21 + +fix 3 all nve/spin lattice moving +timestep 0.0001 + +# compute and output options + +compute out_mag all spin +compute out_pe all pe +compute out_ke all ke +compute out_temp all temp + +variable magz equal c_out_mag[3] +variable magnorm equal c_out_mag[4] +variable emag equal c_out_mag[5] +variable tmag equal c_out_mag[6] + +thermo_style custom step time v_magnorm v_tmag temp v_emag ke pe press etotal +thermo 50 + +compute outsp all property/atom spx spy spz sp fmx fmy fmz +dump 1 all custom 100 dump_iron.lammpstrj type x y z c_outsp[1] c_outsp[2] c_outsp[3] + +run 1000 +Neighbor list info ... + update every 10 steps, delay 20 steps, check yes + max neighbors/atom: 2000, page size: 100000 + master list distance cutoff = 5.77337 + ghost atom cutoff = 5.77337 + binsize = 2.88668, bins = 5 5 5 + 2 neighbor lists, perpetual/occasional/extra = 2 0 0 + (1) pair eam/alloy, perpetual, half/full from (2) + attributes: half, newton on + pair build: halffull/newton + stencil: none + bin: none + (2) pair spin/exchange, perpetual + attributes: full, newton on + pair build: full/bin/atomonly + stencil: full/bin/3d + bin: standard +Per MPI rank memory allocation (min/avg/max) = 7.766 | 7.766 | 7.766 Mbytes +Step Time v_magnorm v_tmag Temp v_emag KinEng PotEng Press TotEng + 0 0 0.076456975 4554.5462 100.00358 -0.42895634 3.2186929 -1070.429 394.43342 -1067.2103 + 50 0.005 0.076456995 4714.366 96.279315 -0.42705836 3.0988245 -1070.3091 714.16563 -1067.2103 + 100 0.01 0.076457028 4844.7708 86.007787 -0.43034795 2.7682274 -1069.9785 1479.8537 -1067.2103 + 150 0.015 0.076457073 4938.5943 70.888778 -0.43554708 2.2816103 -1069.4919 2538.6386 -1067.2103 + 200 0.02 0.076457107 4910.2627 53.612031 -0.44069391 1.7255448 -1068.9358 3702.0713 -1067.2103 + 250 0.025 0.07645713 4705.3075 37.374184 -0.44525189 1.2029171 -1068.4132 4749.8323 -1067.2103 + 300 0.03 0.076457162 4418.4389 25.117093 -0.44873668 0.80841314 -1068.0187 5473.2266 -1067.2103 + 350 0.035 0.07645722 4233.0963 18.792985 -0.45135838 0.60486682 -1067.8151 5710.4039 -1067.2103 + 400 0.04 0.07645726 4204.002 18.876267 -0.4546575 0.60754729 -1067.8178 5437.712 -1067.2103 + 450 0.045 0.076457242 4221.8277 24.290539 -0.45989731 0.78180986 -1067.9921 4788.1384 -1067.2103 + 500 0.05 0.076457208 4226.337 32.849365 -0.46668115 1.0572823 -1068.2676 3961.2587 -1067.2103 + 550 0.055 0.076457211 4195.1414 42.028524 -0.47379263 1.3527207 -1068.563 3159.4718 -1067.2103 + 600 0.06 0.076457222 4043.6401 49.722783 -0.48155951 1.6003664 -1068.8106 2554.4057 -1067.2103 + 650 0.065 0.07645721 3784.8692 54.624328 -0.49066003 1.7581264 -1068.9684 2266.0816 -1067.2103 + 700 0.07 0.076457187 3576.7472 56.274292 -0.49932577 1.8112318 -1069.0215 2298.3908 -1067.2103 + 750 0.075 0.07645717 3531.6724 55.083486 -0.50591093 1.7729047 -1068.9832 2557.6667 -1067.2103 + 800 0.08 0.076457176 3593.0894 52.172747 -0.51103604 1.6792204 -1068.8895 2933.0411 -1067.2103 + 850 0.085 0.076457206 3688.4988 48.957423 -0.51573858 1.5757327 -1068.786 3313.8291 -1067.2103 + 900 0.09 0.076457231 3788.943 46.719714 -0.52043742 1.5037103 -1068.714 3600.8734 -1067.2103 + 950 0.095 0.076457251 3854.0552 46.272425 -0.52460019 1.4893139 -1068.6996 3718.2987 -1067.2103 + 1000 0.1 0.076457302 3859.0984 47.806309 -0.52719778 1.5386831 -1068.749 3641.2287 -1067.2103 +Loop time of 1.55258 on 4 procs for 1000 steps with 250 atoms + +Performance: 5.565 ns/day, 4.313 hours/ns, 644.089 timesteps/s +99.8% CPU use with 4 MPI tasks x 1 OpenMP threads + +MPI task timing breakdown: +Section | min time | avg time | max time |%varavg| %total +--------------------------------------------------------------- +Pair | 0.2109 | 0.21798 | 0.22568 | 1.1 | 14.04 +Neigh | 0.0011308 | 0.0011812 | 0.0012279 | 0.1 | 0.08 +Comm | 0.074407 | 0.082247 | 0.090297 | 2.0 | 5.30 +Output | 0.0019011 | 0.0019355 | 0.0020187 | 0.1 | 0.12 +Modify | 1.2468 | 1.2477 | 1.249 | 0.1 | 80.36 +Other | | 0.001532 | | | 0.10 + +Nlocal: 62.5 ave 66 max 60 min +Histogram: 1 1 0 0 0 1 0 0 0 1 +Nghost: 846.25 ave 861 max 831 min +Histogram: 1 0 1 0 0 0 0 1 0 1 +Neighs: 1962.25 ave 2091 max 1866 min +Histogram: 1 0 0 2 0 0 0 0 0 1 +FullNghs: 3924.5 ave 4138 max 3771 min +Histogram: 1 1 0 0 0 1 0 0 0 1 + +Total # of neighbors = 15698 +Ave neighs/atom = 62.792 +Neighbor list builds = 6 +Dangerous builds = 0 + +Please see the log.cite file for references relevant to this simulation + +Total wall time: 0:00:01 diff --git a/examples/SPIN/iron/log.30Mar20.spin.iron_cubic.g++.1 b/examples/SPIN/iron/log.14Apr20.spin.iron_cubic.g++.1 similarity index 65% rename from examples/SPIN/iron/log.30Mar20.spin.iron_cubic.g++.1 rename to examples/SPIN/iron/log.14Apr20.spin.iron_cubic.g++.1 index d3389fed5a..5d07f1b71a 100644 --- a/examples/SPIN/iron/log.30Mar20.spin.iron_cubic.g++.1 +++ b/examples/SPIN/iron/log.14Apr20.spin.iron_cubic.g++.1 @@ -1,7 +1,11 @@ -LAMMPS (18 Feb 2020) +LAMMPS (19 Mar 2020) +OMP_NUM_THREADS environment is not set. Defaulting to 1 thread. (../comm.cpp:94) + using 1 OpenMP thread(s) per MPI task # bcc iron in a 3d periodic box clear +OMP_NUM_THREADS environment is not set. Defaulting to 1 thread. (../comm.cpp:94) + using 1 OpenMP thread(s) per MPI task units metal atom_style spin @@ -19,7 +23,7 @@ Created orthogonal box = (0 0 0) to (14.3325 14.3325 14.3325) 1 by 1 by 1 MPI processor grid create_atoms 1 box Created 250 atoms - create_atoms CPU = 0.000488997 secs + create_atoms CPU = 0.000530005 secs # setting mass, mag. moments, and interactions for bcc iron @@ -81,53 +85,53 @@ Neighbor list info ... bin: standard Per MPI rank memory allocation (min/avg/max) = 7.82 | 7.82 | 7.82 Mbytes Step Time v_magx v_magy v_magz v_magnorm v_tmag v_emag PotEng TotEng - 0 0 -1 0 0 1 0 -55.58269 -1125.5827 -1122.364 - 50 0.005 -1 0 0 1 0 -55.581417 -1125.4672 -1122.364 - 100 0.01 -1 0 0 1 0 -55.577759 -1125.1389 -1122.364 - 150 0.015 -1 0 0 1 0 -55.57219 -1124.6538 -1122.364 - 200 0.02 -1 0 0 1 0 -55.565438 -1124.099 -1122.364 - 250 0.025 -1 0 0 1 0 -55.558379 -1123.5779 -1122.364 - 300 0.03 -1 0 0 1 0 -55.551886 -1123.1862 -1122.364 - 350 0.035 -1 0 0 1 0 -55.546675 -1122.9858 -1122.364 - 400 0.04 -1 0 0 1 0 -55.543187 -1122.9869 -1122.364 - 450 0.045 -1 0 0 1 0 -55.54154 -1123.1498 -1122.364 - 500 0.05 -1 0 0 1 0 -55.541574 -1123.4037 -1122.364 - 550 0.055 -1 0 0 1 0 -55.542941 -1123.672 -1122.364 - 600 0.06 -1 0 0 1 0 -55.545209 -1123.8931 -1122.364 - 650 0.065 -1 0 0 1 0 -55.547951 -1124.0315 -1122.364 - 700 0.07 -1 0 0 1 0 -55.550801 -1124.0798 -1122.364 - 750 0.075 -1 0 0 1 0 -55.553483 -1124.0546 -1122.364 - 800 0.08 -1 0 0 1 0 -55.555816 -1123.9877 -1122.364 - 850 0.085 -1 0 0 1 0 -55.557706 -1123.916 -1122.364 - 900 0.09 -1 0 0 1 0 -55.55913 -1123.8714 -1122.364 - 950 0.095 -1 0 0 1 0 -55.560111 -1123.8726 -1122.364 - 1000 0.1 -1 0 0 1 0 -55.560705 -1123.9215 -1122.364 -Loop time of 1.70785 on 1 procs for 1000 steps with 250 atoms + 0 0 -1 0 0 1 0 -27.791345 -1097.7914 -1094.5727 + 50 0.005 -1 0 0 1 0 -27.790708 -1097.6764 -1094.5727 + 100 0.01 -1 0 0 1 0 -27.788879 -1097.3499 -1094.5727 + 150 0.015 -1 0 0 1 0 -27.78609 -1096.8672 -1094.5727 + 200 0.02 -1 0 0 1 0 -27.782705 -1096.3147 -1094.5727 + 250 0.025 -1 0 0 1 0 -27.779157 -1095.7952 -1094.5727 + 300 0.03 -1 0 0 1 0 -27.775883 -1095.4038 -1094.5727 + 350 0.035 -1 0 0 1 0 -27.773241 -1095.2023 -1094.5727 + 400 0.04 -1 0 0 1 0 -27.771451 -1095.201 -1094.5727 + 450 0.045 -1 0 0 1 0 -27.770578 -1095.3608 -1094.5727 + 500 0.05 -1 0 0 1 0 -27.770546 -1095.6113 -1094.5727 + 550 0.055 -1 0 0 1 0 -27.771185 -1095.8764 -1094.5727 + 600 0.06 -1 0 0 1 0 -27.772282 -1096.0948 -1094.5727 + 650 0.065 -1 0 0 1 0 -27.773629 -1096.2313 -1094.5727 + 700 0.07 -1 0 0 1 0 -27.775042 -1096.2787 -1094.5727 + 750 0.075 -1 0 0 1 0 -27.776384 -1096.2534 -1094.5727 + 800 0.08 -1 0 0 1 0 -27.777564 -1096.1872 -1094.5727 + 850 0.085 -1 0 0 1 0 -27.778533 -1096.117 -1094.5727 + 900 0.09 -1 0 0 1 0 -27.779276 -1096.0741 -1094.5727 + 950 0.095 -1 0 0 1 0 -27.779802 -1096.0771 -1094.5727 + 1000 0.1 -1 0 0 1 0 -27.780134 -1096.1278 -1094.5727 +Loop time of 1.70062 on 1 procs for 1000 steps with 250 atoms -Performance: 5.059 ns/day, 4.744 hours/ns, 585.533 timesteps/s -100.0% CPU use with 1 MPI tasks x no OpenMP threads +Performance: 5.080 ns/day, 4.724 hours/ns, 588.019 timesteps/s +100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- -Pair | 0.78812 | 0.78812 | 0.78812 | 0.0 | 46.15 -Neigh | 0.0046611 | 0.0046611 | 0.0046611 | 0.0 | 0.27 -Comm | 0.022918 | 0.022918 | 0.022918 | 0.0 | 1.34 -Output | 0.0034437 | 0.0034437 | 0.0034437 | 0.0 | 0.20 -Modify | 0.88529 | 0.88529 | 0.88529 | 0.0 | 51.84 -Other | | 0.003416 | | | 0.20 +Pair | 0.72617 | 0.72617 | 0.72617 | 0.0 | 42.70 +Neigh | 0.0045958 | 0.0045958 | 0.0045958 | 0.0 | 0.27 +Comm | 0.023132 | 0.023132 | 0.023132 | 0.0 | 1.36 +Output | 0.0035856 | 0.0035856 | 0.0035856 | 0.0 | 0.21 +Modify | 0.93966 | 0.93966 | 0.93966 | 0.0 | 55.25 +Other | | 0.003483 | | | 0.20 Nlocal: 250 ave 250 max 250 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 1415 ave 1415 max 1415 min Histogram: 1 0 0 0 0 0 0 0 0 0 -Neighs: 7873 ave 7873 max 7873 min +Neighs: 7872 ave 7872 max 7872 min Histogram: 1 0 0 0 0 0 0 0 0 0 -FullNghs: 15746 ave 15746 max 15746 min +FullNghs: 15744 ave 15744 max 15744 min Histogram: 1 0 0 0 0 0 0 0 0 0 -Total # of neighbors = 15746 -Ave neighs/atom = 62.984 +Total # of neighbors = 15744 +Ave neighs/atom = 62.976 Neighbor list builds = 6 Dangerous builds = 0 # min_style spin diff --git a/examples/SPIN/iron/log.30Mar20.spin.iron_cubic.g++.4 b/examples/SPIN/iron/log.14Apr20.spin.iron_cubic.g++.4 similarity index 65% rename from examples/SPIN/iron/log.30Mar20.spin.iron_cubic.g++.4 rename to examples/SPIN/iron/log.14Apr20.spin.iron_cubic.g++.4 index 1363c81387..d1d0868e2f 100644 --- a/examples/SPIN/iron/log.30Mar20.spin.iron_cubic.g++.4 +++ b/examples/SPIN/iron/log.14Apr20.spin.iron_cubic.g++.4 @@ -1,7 +1,11 @@ -LAMMPS (18 Feb 2020) +LAMMPS (19 Mar 2020) +OMP_NUM_THREADS environment is not set. Defaulting to 1 thread. (../comm.cpp:94) + using 1 OpenMP thread(s) per MPI task # bcc iron in a 3d periodic box clear +OMP_NUM_THREADS environment is not set. Defaulting to 1 thread. (../comm.cpp:94) + using 1 OpenMP thread(s) per MPI task units metal atom_style spin @@ -19,7 +23,7 @@ Created orthogonal box = (0 0 0) to (14.3325 14.3325 14.3325) 1 by 2 by 2 MPI processor grid create_atoms 1 box Created 250 atoms - create_atoms CPU = 0.00102901 secs + create_atoms CPU = 0.00071311 secs # setting mass, mag. moments, and interactions for bcc iron @@ -81,53 +85,53 @@ Neighbor list info ... bin: standard Per MPI rank memory allocation (min/avg/max) = 7.766 | 7.766 | 7.766 Mbytes Step Time v_magx v_magy v_magz v_magnorm v_tmag v_emag PotEng TotEng - 0 0 -1 0 0 1 0 -55.58269 -1125.5827 -1122.364 - 50 0.005 -1 0 0 1 0 -55.581457 -1125.4635 -1122.364 - 100 0.01 -1 0 0 1 0 -55.577922 -1125.1262 -1122.364 - 150 0.015 -1 0 0 1 0 -55.572562 -1124.6305 -1122.364 - 200 0.02 -1 0 0 1 0 -55.566098 -1124.067 -1122.364 - 250 0.025 -1 0 0 1 0 -55.559384 -1123.5412 -1122.364 - 300 0.03 -1 0 0 1 0 -55.553261 -1123.1491 -1122.364 - 350 0.035 -1 0 0 1 0 -55.548413 -1122.9526 -1122.364 - 400 0.04 -1 0 0 1 0 -55.545248 -1122.9623 -1122.364 - 450 0.045 -1 0 0 1 0 -55.54387 -1123.1395 -1122.364 - 500 0.05 -1 0 0 1 0 -55.544101 -1123.4126 -1122.364 - 550 0.055 -1 0 0 1 0 -55.54558 -1123.7021 -1122.364 - 600 0.06 -1 0 0 1 0 -55.547857 -1123.9414 -1122.364 - 650 0.065 -1 0 0 1 0 -55.550495 -1124.0897 -1122.364 - 700 0.07 -1 0 0 1 0 -55.553127 -1124.136 -1122.364 - 750 0.075 -1 0 0 1 0 -55.555497 -1124.0961 -1122.364 - 800 0.08 -1 0 0 1 0 -55.557466 -1124.0053 -1122.364 - 850 0.085 -1 0 0 1 0 -55.559001 -1123.9069 -1122.364 - 900 0.09 -1 0 0 1 0 -55.560147 -1123.8404 -1122.364 - 950 0.095 -1 0 0 1 0 -55.560992 -1123.8312 -1122.364 - 1000 0.1 -1 0 0 1 0 -55.561635 -1123.8853 -1122.364 -Loop time of 1.49196 on 4 procs for 1000 steps with 250 atoms + 0 0 -1 0 0 1 0 -27.791345 -1097.7914 -1094.5727 + 50 0.005 -1 0 0 1 0 -27.790728 -1097.6727 -1094.5727 + 100 0.01 -1 0 0 1 0 -27.78896 -1097.3371 -1094.5727 + 150 0.015 -1 0 0 1 0 -27.786276 -1096.8437 -1094.5727 + 200 0.02 -1 0 0 1 0 -27.783035 -1096.2824 -1094.5727 + 250 0.025 -1 0 0 1 0 -27.779661 -1095.758 -1094.5727 + 300 0.03 -1 0 0 1 0 -27.776574 -1095.3661 -1094.5727 + 350 0.035 -1 0 0 1 0 -27.774114 -1095.1684 -1094.5727 + 400 0.04 -1 0 0 1 0 -27.772489 -1095.1758 -1094.5727 + 450 0.045 -1 0 0 1 0 -27.771753 -1095.3498 -1094.5727 + 500 0.05 -1 0 0 1 0 -27.771823 -1095.6196 -1094.5727 + 550 0.055 -1 0 0 1 0 -27.772521 -1095.9061 -1094.5727 + 600 0.06 -1 0 0 1 0 -27.773627 -1096.1431 -1094.5727 + 650 0.065 -1 0 0 1 0 -27.774925 -1096.2899 -1094.5727 + 700 0.07 -1 0 0 1 0 -27.776234 -1096.3356 -1094.5727 + 750 0.075 -1 0 0 1 0 -27.777423 -1096.2961 -1094.5727 + 800 0.08 -1 0 0 1 0 -27.778424 -1096.2063 -1094.5727 + 850 0.085 -1 0 0 1 0 -27.779215 -1096.1093 -1094.5727 + 900 0.09 -1 0 0 1 0 -27.779817 -1096.0443 -1094.5727 + 950 0.095 -1 0 0 1 0 -27.780271 -1096.0363 -1094.5727 + 1000 0.1 -1 0 0 1 0 -27.780622 -1096.0914 -1094.5727 +Loop time of 1.54663 on 4 procs for 1000 steps with 250 atoms -Performance: 5.791 ns/day, 4.144 hours/ns, 670.259 timesteps/s -100.0% CPU use with 4 MPI tasks x no OpenMP threads +Performance: 5.586 ns/day, 4.296 hours/ns, 646.566 timesteps/s +99.9% CPU use with 4 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- -Pair | 0.22188 | 0.23022 | 0.23629 | 1.2 | 15.43 -Neigh | 0.0011537 | 0.0012084 | 0.0012586 | 0.1 | 0.08 -Comm | 0.068881 | 0.074134 | 0.083032 | 2.1 | 4.97 -Output | 0.0014582 | 0.001489 | 0.0015554 | 0.1 | 0.10 -Modify | 1.1825 | 1.1835 | 1.1845 | 0.1 | 79.33 -Other | | 0.001403 | | | 0.09 +Pair | 0.2086 | 0.21716 | 0.22473 | 1.2 | 14.04 +Neigh | 0.0011575 | 0.0011975 | 0.001235 | 0.1 | 0.08 +Comm | 0.070766 | 0.080324 | 0.088558 | 2.3 | 5.19 +Output | 0.0016837 | 0.0017157 | 0.0017838 | 0.1 | 0.11 +Modify | 1.2424 | 1.2446 | 1.2467 | 0.1 | 80.47 +Other | | 0.001639 | | | 0.11 Nlocal: 62.5 ave 66 max 60 min Histogram: 1 1 0 0 0 1 0 0 0 1 Nghost: 848.25 ave 861 max 834 min Histogram: 1 0 0 0 1 0 1 0 0 1 -Neighs: 1962.75 ave 2087 max 1870 min +Neighs: 1962.25 ave 2085 max 1870 min Histogram: 1 1 0 0 0 0 1 0 0 1 -FullNghs: 3925.5 ave 4138 max 3776 min +FullNghs: 3924.5 ave 4136 max 3776 min Histogram: 1 1 0 0 0 1 0 0 0 1 -Total # of neighbors = 15702 -Ave neighs/atom = 62.808 +Total # of neighbors = 15698 +Ave neighs/atom = 62.792 Neighbor list builds = 6 Dangerous builds = 0 # min_style spin diff --git a/examples/SPIN/iron/log.30Mar20.spin.iron.g++.1 b/examples/SPIN/iron/log.30Mar20.spin.iron.g++.1 deleted file mode 100644 index 40d2dcab23..0000000000 --- a/examples/SPIN/iron/log.30Mar20.spin.iron.g++.1 +++ /dev/null @@ -1,137 +0,0 @@ -LAMMPS (18 Feb 2020) -# bcc iron in a 3d periodic box - -clear -units metal -atom_style spin - -dimension 3 -boundary p p p - -# necessary for the serial algorithm (sametag) -atom_modify map array - -lattice bcc 2.8665 -Lattice spacing in x,y,z = 2.8665 2.8665 2.8665 -region box block 0.0 5.0 0.0 5.0 0.0 5.0 -create_box 1 box -Created orthogonal box = (0 0 0) to (14.3325 14.3325 14.3325) - 1 by 1 by 1 MPI processor grid -create_atoms 1 box -Created 250 atoms - create_atoms CPU = 0.000427961 secs - -# setting mass, mag. moments, and interactions for bcc iron - -mass 1 55.845 - -set group all spin/random 31 2.2 - 250 settings made for spin/random -# set group all spin 2.2 0.0 0.0 1.0 -velocity all create 100 4928459 rot yes dist gaussian - -pair_style hybrid/overlay eam/alloy spin/exchange 3.5 -pair_coeff * * eam/alloy Fe_Mishin2006.eam.alloy Fe -pair_coeff * * spin/exchange exchange 3.4 0.02726 0.2171 1.841 - -neighbor 0.1 bin -neigh_modify every 10 check yes delay 20 - -fix 1 all precession/spin zeeman 0.0 0.0 0.0 1.0 -fix_modify 1 energy yes -fix 2 all langevin/spin 0.0 0.0 21 - -fix 3 all nve/spin lattice moving -timestep 0.0001 - -# compute and output options - -compute out_mag all spin -compute out_pe all pe -compute out_ke all ke -compute out_temp all temp - -variable magz equal c_out_mag[3] -variable magnorm equal c_out_mag[4] -variable emag equal c_out_mag[5] -variable tmag equal c_out_mag[6] - -thermo_style custom step time v_magnorm v_tmag temp v_emag ke pe press etotal -thermo 50 - -compute outsp all property/atom spx spy spz sp fmx fmy fmz -dump 1 all custom 100 dump_iron.lammpstrj type x y z c_outsp[1] c_outsp[2] c_outsp[3] - -run 1000 -Neighbor list info ... - update every 10 steps, delay 20 steps, check yes - max neighbors/atom: 2000, page size: 100000 - master list distance cutoff = 5.77337 - ghost atom cutoff = 5.77337 - binsize = 2.88668, bins = 5 5 5 - 2 neighbor lists, perpetual/occasional/extra = 2 0 0 - (1) pair eam/alloy, perpetual, half/full from (2) - attributes: half, newton on - pair build: halffull/newton - stencil: none - bin: none - (2) pair spin/exchange, perpetual - attributes: full, newton on - pair build: full/bin/atomonly - stencil: full/bin/3d - bin: standard -Per MPI rank memory allocation (min/avg/max) = 7.82 | 7.82 | 7.82 Mbytes -Step Time v_magnorm v_tmag Temp v_emag KinEng PotEng Press TotEng - 0 0 0.076456975 9109.0924 100.00358 -0.85791269 3.2186929 -1070.8579 394.43342 -1067.6392 - 50 0.005 0.076456974 9316.7659 96.663685 -0.86504718 3.1111957 -1070.7504 709.50826 -1067.6392 - 100 0.01 0.076456983 9488.3743 86.965803 -0.88035771 2.7990619 -1070.4383 1466.6938 -1067.6392 - 150 0.015 0.076456973 9589.0566 72.421197 -0.8996913 2.3309324 -1069.9702 2534.3867 -1067.6392 - 200 0.02 0.076456944 9415.3095 55.633188 -0.921682 1.7905973 -1069.4298 3732.183 -1067.6392 - 250 0.025 0.076456953 8878.9394 39.802206 -0.94649004 1.2810649 -1068.9203 4831.5559 -1067.6392 - 300 0.03 0.076457027 8203.3388 27.882295 -0.97253854 0.8974133 -1068.5366 5612.0928 -1067.6392 - 350 0.035 0.076457103 7720.309 21.776538 -0.99708692 0.70089477 -1068.3401 5906.3057 -1067.6392 - 400 0.04 0.076457117 7531.0683 21.857102 -1.0190244 0.70348778 -1068.3427 5682.0053 -1067.6392 - 450 0.045 0.076457072 7479.8073 26.959407 -1.0389343 0.86770942 -1068.5069 5066.5077 -1067.6392 - 500 0.05 0.076457001 7461.6683 34.92521 -1.0582008 1.124095 -1068.7633 4279.2424 -1067.6392 - 550 0.055 0.076456962 7396.1112 43.405912 -1.0785156 1.397053 -1069.0363 3533.4153 -1067.6392 - 600 0.06 0.076456997 7121.894 50.544844 -1.102048 1.626825 -1069.2661 2975.8479 -1067.6392 - 650 0.065 0.076457079 6683.4805 55.261218 -1.1296588 1.7786252 -1069.4179 2683.3023 -1067.6392 - 700 0.07 0.076457136 6313.6896 57.25083 -1.1595102 1.8426624 -1069.4819 2640.5967 -1067.6392 - 750 0.075 0.076457132 6199.0363 56.934336 -1.1893875 1.8324758 -1069.4717 2778.3261 -1067.6392 - 800 0.08 0.076457116 6265.997 55.266343 -1.2181223 1.7787901 -1069.418 3020.1175 -1067.6392 - 850 0.085 0.076457116 6326.5886 53.376453 -1.2443326 1.7179626 -1069.3572 3287.9042 -1067.6392 - 900 0.09 0.076457121 6336.1261 52.279557 -1.2676425 1.6826581 -1069.3219 3504.7334 -1067.6392 - 950 0.095 0.076457122 6288.4204 52.667743 -1.2902335 1.6951522 -1069.3344 3622.1382 -1067.6392 - 1000 0.1 0.076457135 6122.1622 54.684094 -1.314147 1.76005 -1069.3993 3625.2935 -1067.6392 -Loop time of 1.6842 on 1 procs for 1000 steps with 250 atoms - -Performance: 5.130 ns/day, 4.678 hours/ns, 593.753 timesteps/s -100.0% CPU use with 1 MPI tasks x no OpenMP threads - -MPI task timing breakdown: -Section | min time | avg time | max time |%varavg| %total ---------------------------------------------------------------- -Pair | 0.78195 | 0.78195 | 0.78195 | 0.0 | 46.43 -Neigh | 0.004627 | 0.004627 | 0.004627 | 0.0 | 0.27 -Comm | 0.022943 | 0.022943 | 0.022943 | 0.0 | 1.36 -Output | 0.0038755 | 0.0038755 | 0.0038755 | 0.0 | 0.23 -Modify | 0.86736 | 0.86736 | 0.86736 | 0.0 | 51.50 -Other | | 0.003444 | | | 0.20 - -Nlocal: 250 ave 250 max 250 min -Histogram: 1 0 0 0 0 0 0 0 0 0 -Nghost: 1399 ave 1399 max 1399 min -Histogram: 1 0 0 0 0 0 0 0 0 0 -Neighs: 7855 ave 7855 max 7855 min -Histogram: 1 0 0 0 0 0 0 0 0 0 -FullNghs: 15710 ave 15710 max 15710 min -Histogram: 1 0 0 0 0 0 0 0 0 0 - -Total # of neighbors = 15710 -Ave neighs/atom = 62.84 -Neighbor list builds = 6 -Dangerous builds = 0 - -Please see the log.cite file for references relevant to this simulation - -Total wall time: 0:00:01 diff --git a/examples/SPIN/iron/log.30Mar20.spin.iron.g++.4 b/examples/SPIN/iron/log.30Mar20.spin.iron.g++.4 deleted file mode 100644 index 57c9282f07..0000000000 --- a/examples/SPIN/iron/log.30Mar20.spin.iron.g++.4 +++ /dev/null @@ -1,137 +0,0 @@ -LAMMPS (18 Feb 2020) -# bcc iron in a 3d periodic box - -clear -units metal -atom_style spin - -dimension 3 -boundary p p p - -# necessary for the serial algorithm (sametag) -atom_modify map array - -lattice bcc 2.8665 -Lattice spacing in x,y,z = 2.8665 2.8665 2.8665 -region box block 0.0 5.0 0.0 5.0 0.0 5.0 -create_box 1 box -Created orthogonal box = (0 0 0) to (14.3325 14.3325 14.3325) - 1 by 2 by 2 MPI processor grid -create_atoms 1 box -Created 250 atoms - create_atoms CPU = 0.000764847 secs - -# setting mass, mag. moments, and interactions for bcc iron - -mass 1 55.845 - -set group all spin/random 31 2.2 - 250 settings made for spin/random -# set group all spin 2.2 0.0 0.0 1.0 -velocity all create 100 4928459 rot yes dist gaussian - -pair_style hybrid/overlay eam/alloy spin/exchange 3.5 -pair_coeff * * eam/alloy Fe_Mishin2006.eam.alloy Fe -pair_coeff * * spin/exchange exchange 3.4 0.02726 0.2171 1.841 - -neighbor 0.1 bin -neigh_modify every 10 check yes delay 20 - -fix 1 all precession/spin zeeman 0.0 0.0 0.0 1.0 -fix_modify 1 energy yes -fix 2 all langevin/spin 0.0 0.0 21 - -fix 3 all nve/spin lattice moving -timestep 0.0001 - -# compute and output options - -compute out_mag all spin -compute out_pe all pe -compute out_ke all ke -compute out_temp all temp - -variable magz equal c_out_mag[3] -variable magnorm equal c_out_mag[4] -variable emag equal c_out_mag[5] -variable tmag equal c_out_mag[6] - -thermo_style custom step time v_magnorm v_tmag temp v_emag ke pe press etotal -thermo 50 - -compute outsp all property/atom spx spy spz sp fmx fmy fmz -dump 1 all custom 100 dump_iron.lammpstrj type x y z c_outsp[1] c_outsp[2] c_outsp[3] - -run 1000 -Neighbor list info ... - update every 10 steps, delay 20 steps, check yes - max neighbors/atom: 2000, page size: 100000 - master list distance cutoff = 5.77337 - ghost atom cutoff = 5.77337 - binsize = 2.88668, bins = 5 5 5 - 2 neighbor lists, perpetual/occasional/extra = 2 0 0 - (1) pair eam/alloy, perpetual, half/full from (2) - attributes: half, newton on - pair build: halffull/newton - stencil: none - bin: none - (2) pair spin/exchange, perpetual - attributes: full, newton on - pair build: full/bin/atomonly - stencil: full/bin/3d - bin: standard -Per MPI rank memory allocation (min/avg/max) = 7.766 | 7.766 | 7.766 Mbytes -Step Time v_magnorm v_tmag Temp v_emag KinEng PotEng Press TotEng - 0 0 0.076456975 9109.0924 100.00358 -0.85791269 3.2186929 -1070.8579 394.43342 -1067.6392 - 50 0.005 0.076456995 9402.4007 96.298333 -0.85659448 3.0994366 -1070.7387 714.37866 -1067.6392 - 100 0.01 0.076457028 9589.1846 86.330828 -0.87003341 2.7786247 -1070.4179 1484.2951 -1067.6392 - 150 0.015 0.076457074 9673.9268 71.603402 -0.89006992 2.3046111 -1069.9438 2551.9258 -1067.6392 - 200 0.02 0.076457106 9509.1148 54.648817 -0.91124541 1.7589146 -1069.3981 3731.1494 -1067.6392 - 250 0.025 0.076457128 9004.27 38.599515 -0.93187522 1.2423553 -1068.8816 4804.619 -1067.6392 - 300 0.03 0.076457157 8353.4371 26.383018 -0.95082226 0.8491579 -1068.4884 5563.3287 -1067.6392 - 350 0.035 0.076457207 7911.1316 20.01039 -0.96826468 0.64404992 -1068.2833 5839.6479 -1067.6392 - 400 0.04 0.076457243 7775.9492 20.097682 -0.98706373 0.64685949 -1068.2861 5601.1255 -1067.6392 - 450 0.045 0.076457231 7737.1225 25.687511 -1.0095684 0.82677249 -1068.466 4974.0031 -1067.6392 - 500 0.05 0.076457204 7676.9809 34.604697 -1.0349855 1.113779 -1068.753 4157.1837 -1067.6392 - 550 0.055 0.076457196 7550.2809 44.251809 -1.0609123 1.4242788 -1069.0635 3357.1 -1067.6392 - 600 0.06 0.076457188 7209.7657 52.475202 -1.0880854 1.6889551 -1069.3282 2752.0424 -1067.6392 - 650 0.065 0.07645718 6691.1787 57.926479 -1.1179657 1.8644087 -1069.5036 2467.7403 -1067.6392 - 700 0.07 0.076457185 6276.4003 60.030548 -1.1469999 1.9321298 -1069.5714 2510.1752 -1067.6392 - 750 0.075 0.07645719 6149.9253 59.122504 -1.1721939 1.9029037 -1069.5421 2788.7489 -1067.6392 - 800 0.08 0.076457195 6207.0587 56.349146 -1.1949365 1.813641 -1069.4529 3192.5158 -1067.6392 - 850 0.085 0.076457199 6328.4635 53.154464 -1.2164642 1.7108177 -1069.35 3602.931 -1067.6392 - 900 0.09 0.076457199 6456.2716 50.837416 -1.2366018 1.6362417 -1069.2755 3917.0758 -1067.6392 - 950 0.095 0.076457222 6495.1064 50.234549 -1.2539657 1.6168379 -1069.2561 4059.9275 -1067.6392 - 1000 0.1 0.076457266 6416.775 51.592727 -1.2671834 1.6605519 -1069.2998 4001.4995 -1067.6392 -Loop time of 1.51216 on 4 procs for 1000 steps with 250 atoms - -Performance: 5.714 ns/day, 4.200 hours/ns, 661.306 timesteps/s -99.9% CPU use with 4 MPI tasks x no OpenMP threads - -MPI task timing breakdown: -Section | min time | avg time | max time |%varavg| %total ---------------------------------------------------------------- -Pair | 0.22741 | 0.23312 | 0.23928 | 1.1 | 15.42 -Neigh | 0.001168 | 0.0012105 | 0.001256 | 0.1 | 0.08 -Comm | 0.071545 | 0.076662 | 0.081663 | 1.8 | 5.07 -Output | 0.0016665 | 0.0017048 | 0.0017688 | 0.1 | 0.11 -Modify | 1.1968 | 1.198 | 1.1988 | 0.1 | 79.23 -Other | | 0.001447 | | | 0.10 - -Nlocal: 62.5 ave 66 max 60 min -Histogram: 1 0 0 2 0 0 0 0 0 1 -Nghost: 844 ave 857 max 829 min -Histogram: 1 0 0 1 0 0 0 0 1 1 -Neighs: 1962.5 ave 2096 max 1855 min -Histogram: 1 0 1 0 0 1 0 0 0 1 -FullNghs: 3925 ave 4139 max 3766 min -Histogram: 1 0 0 2 0 0 0 0 0 1 - -Total # of neighbors = 15700 -Ave neighs/atom = 62.8 -Neighbor list builds = 6 -Dangerous builds = 0 - -Please see the log.cite file for references relevant to this simulation - -Total wall time: 0:00:01 diff --git a/examples/SPIN/nickel/log.14Apr20.spin.nickel.g++.1 b/examples/SPIN/nickel/log.14Apr20.spin.nickel.g++.1 new file mode 100644 index 0000000000..e4bcd538c8 --- /dev/null +++ b/examples/SPIN/nickel/log.14Apr20.spin.nickel.g++.1 @@ -0,0 +1,141 @@ +LAMMPS (19 Mar 2020) +OMP_NUM_THREADS environment is not set. Defaulting to 1 thread. (../comm.cpp:94) + using 1 OpenMP thread(s) per MPI task +# fcc nickel in a 3d periodic box + +clear +OMP_NUM_THREADS environment is not set. Defaulting to 1 thread. (../comm.cpp:94) + using 1 OpenMP thread(s) per MPI task +units metal +atom_style spin + +dimension 3 +boundary p p p + +# necessary for the serial algorithm (sametag) +atom_modify map array + +lattice fcc 3.524 +Lattice spacing in x,y,z = 3.524 3.524 3.524 +region box block 0.0 5.0 0.0 5.0 0.0 5.0 +create_box 1 box +Created orthogonal box = (0 0 0) to (17.62 17.62 17.62) + 1 by 1 by 1 MPI processor grid +create_atoms 1 box +Created 500 atoms + create_atoms CPU = 0.00111699 secs + +# setting mass, mag. moments, and interactions for cobalt + +mass 1 58.69 + +set group all spin/random 31 0.63 + 500 settings made for spin/random +#set group all spin 0.63 0.0 0.0 1.0 +velocity all create 100 4928459 rot yes dist gaussian + +pair_style hybrid/overlay eam/alloy spin/exchange 4.0 +pair_coeff * * eam/alloy Ni99.eam.alloy Ni +pair_coeff * * spin/exchange exchange 4.0 0.50 0.2280246862 1.229983475 + +neighbor 0.1 bin +neigh_modify every 10 check yes delay 20 + +fix 1 all precession/spin zeeman 0.0 0.0 0.0 1.0 +fix_modify 1 energy yes +fix 2 all langevin/spin 0.0 0.0 21 + +fix 3 all nve/spin lattice moving +timestep 0.0001 + +# compute and output options + +compute out_mag all spin +compute out_pe all pe +compute out_ke all ke +compute out_temp all temp + +variable magz equal c_out_mag[3] +variable magnorm equal c_out_mag[4] +variable emag equal c_out_mag[5] +variable tmag equal c_out_mag[6] + +thermo_style custom step time v_magnorm pe v_emag temp v_tmag etotal +thermo 50 + +compute outsp all property/atom spx spy spz sp fmx fmy fmz +dump 1 all custom 100 dump.lammpstrj type x y z c_outsp[1] c_outsp[2] c_outsp[3] c_outsp[4] c_outsp[5] c_outsp[6] c_outsp[7] + +run 1000 +Neighbor list info ... + update every 10 steps, delay 20 steps, check yes + max neighbors/atom: 2000, page size: 100000 + master list distance cutoff = 5.90375 + ghost atom cutoff = 5.90375 + binsize = 2.95187, bins = 6 6 6 + 2 neighbor lists, perpetual/occasional/extra = 2 0 0 + (1) pair eam/alloy, perpetual, half/full from (2) + attributes: half, newton on + pair build: halffull/newton + stencil: none + bin: none + (2) pair spin/exchange, perpetual + attributes: full, newton on + pair build: full/bin/atomonly + stencil: full/bin/3d + bin: standard +Per MPI rank memory allocation (min/avg/max) = 7.885 | 7.885 | 7.885 Mbytes +Step Time v_magnorm PotEng v_emag Temp v_tmag TotEng + 0 0 0.028733803 -2224.7591 0.20498788 100.03408 -4775.0671 -2218.3068 + 50 0.005 0.028733807 -2224.6271 0.093798492 97.987469 -10540.61 -2218.3068 + 100 0.01 0.028733815 -2224.1217 -0.12620081 90.153107 8107.9288 -2218.3068 + 150 0.015 0.028733823 -2223.2984 -0.433762 77.388213 2482.6323 -2218.3068 + 200 0.02 0.028733827 -2222.3037 -0.80329408 61.9663 1426.722 -2218.3068 + 250 0.025 0.028733825 -2221.3495 -1.21118 47.173828 1010.1027 -2218.3068 + 300 0.03 0.028733813 -2220.6532 -1.6389575 36.378126 789.93596 -2218.3068 + 350 0.035 0.028733795 -2220.3656 -2.0724228 31.919862 648.39236 -2218.3068 + 400 0.04 0.028733778 -2220.5225 -2.498882 34.352305 545.8856 -2218.3068 + 450 0.045 0.02873377 -2221.0414 -2.9067963 42.396008 468.97305 -2218.3068 + 500 0.05 0.02873377 -2221.7614 -3.2881407 53.559839 411.03247 -2218.3068 + 550 0.055 0.028733775 -2222.5025 -3.6391769 65.048917 366.0991 -2218.3068 + 600 0.06 0.028733784 -2223.1215 -3.9612604 74.645803 330.37583 -2218.3068 + 650 0.065 0.028733794 -2223.5495 -4.2623843 81.281536 303.0489 -2218.3068 + 700 0.07 0.028733802 -2223.795 -4.5550161 85.087649 283.0897 -2218.3068 + 750 0.075 0.028733805 -2223.9222 -4.8523832 87.059996 267.48601 -2218.3068 + 800 0.08 0.028733804 -2224.0176 -5.1656984 88.538724 253.94215 -2218.3068 + 850 0.085 0.028733799 -2224.1506 -5.4981915 90.600346 242.22988 -2218.3068 + 900 0.09 0.028733794 -2224.3425 -5.8400709 93.576582 232.32115 -2218.3068 + 950 0.095 0.028733796 -2224.5674 -6.1746129 97.063173 222.64192 -2218.3068 + 1000 0.1 0.028733805 -2224.7832 -6.4920444 100.40752 212.7708 -2218.3068 +Loop time of 4.1438 on 1 procs for 1000 steps with 500 atoms + +Performance: 2.085 ns/day, 11.511 hours/ns, 241.324 timesteps/s +100.0% CPU use with 1 MPI tasks x 1 OpenMP threads + +MPI task timing breakdown: +Section | min time | avg time | max time |%varavg| %total +--------------------------------------------------------------- +Pair | 1.8846 | 1.8846 | 1.8846 | 0.0 | 45.48 +Neigh | 0.012244 | 0.012244 | 0.012244 | 0.0 | 0.30 +Comm | 0.033385 | 0.033385 | 0.033385 | 0.0 | 0.81 +Output | 0.014202 | 0.014202 | 0.014202 | 0.0 | 0.34 +Modify | 2.1938 | 2.1938 | 2.1938 | 0.0 | 52.94 +Other | | 0.005526 | | | 0.13 + +Nlocal: 500 ave 500 max 500 min +Histogram: 1 0 0 0 0 0 0 0 0 0 +Nghost: 1956 ave 1956 max 1956 min +Histogram: 1 0 0 0 0 0 0 0 0 0 +Neighs: 19500 ave 19500 max 19500 min +Histogram: 1 0 0 0 0 0 0 0 0 0 +FullNghs: 39000 ave 39000 max 39000 min +Histogram: 1 0 0 0 0 0 0 0 0 0 + +Total # of neighbors = 39000 +Ave neighs/atom = 78 +Neighbor list builds = 7 +Dangerous builds = 0 + +Please see the log.cite file for references relevant to this simulation + +Total wall time: 0:00:04 diff --git a/examples/SPIN/nickel/log.14Apr20.spin.nickel.g++.4 b/examples/SPIN/nickel/log.14Apr20.spin.nickel.g++.4 new file mode 100644 index 0000000000..2ef20e4789 --- /dev/null +++ b/examples/SPIN/nickel/log.14Apr20.spin.nickel.g++.4 @@ -0,0 +1,141 @@ +LAMMPS (19 Mar 2020) +OMP_NUM_THREADS environment is not set. Defaulting to 1 thread. (../comm.cpp:94) + using 1 OpenMP thread(s) per MPI task +# fcc nickel in a 3d periodic box + +clear +OMP_NUM_THREADS environment is not set. Defaulting to 1 thread. (../comm.cpp:94) + using 1 OpenMP thread(s) per MPI task +units metal +atom_style spin + +dimension 3 +boundary p p p + +# necessary for the serial algorithm (sametag) +atom_modify map array + +lattice fcc 3.524 +Lattice spacing in x,y,z = 3.524 3.524 3.524 +region box block 0.0 5.0 0.0 5.0 0.0 5.0 +create_box 1 box +Created orthogonal box = (0 0 0) to (17.62 17.62 17.62) + 1 by 2 by 2 MPI processor grid +create_atoms 1 box +Created 500 atoms + create_atoms CPU = 0.000680923 secs + +# setting mass, mag. moments, and interactions for cobalt + +mass 1 58.69 + +set group all spin/random 31 0.63 + 500 settings made for spin/random +#set group all spin 0.63 0.0 0.0 1.0 +velocity all create 100 4928459 rot yes dist gaussian + +pair_style hybrid/overlay eam/alloy spin/exchange 4.0 +pair_coeff * * eam/alloy Ni99.eam.alloy Ni +pair_coeff * * spin/exchange exchange 4.0 0.50 0.2280246862 1.229983475 + +neighbor 0.1 bin +neigh_modify every 10 check yes delay 20 + +fix 1 all precession/spin zeeman 0.0 0.0 0.0 1.0 +fix_modify 1 energy yes +fix 2 all langevin/spin 0.0 0.0 21 + +fix 3 all nve/spin lattice moving +timestep 0.0001 + +# compute and output options + +compute out_mag all spin +compute out_pe all pe +compute out_ke all ke +compute out_temp all temp + +variable magz equal c_out_mag[3] +variable magnorm equal c_out_mag[4] +variable emag equal c_out_mag[5] +variable tmag equal c_out_mag[6] + +thermo_style custom step time v_magnorm pe v_emag temp v_tmag etotal +thermo 50 + +compute outsp all property/atom spx spy spz sp fmx fmy fmz +dump 1 all custom 100 dump.lammpstrj type x y z c_outsp[1] c_outsp[2] c_outsp[3] c_outsp[4] c_outsp[5] c_outsp[6] c_outsp[7] + +run 1000 +Neighbor list info ... + update every 10 steps, delay 20 steps, check yes + max neighbors/atom: 2000, page size: 100000 + master list distance cutoff = 5.90375 + ghost atom cutoff = 5.90375 + binsize = 2.95187, bins = 6 6 6 + 2 neighbor lists, perpetual/occasional/extra = 2 0 0 + (1) pair eam/alloy, perpetual, half/full from (2) + attributes: half, newton on + pair build: halffull/newton + stencil: none + bin: none + (2) pair spin/exchange, perpetual + attributes: full, newton on + pair build: full/bin/atomonly + stencil: full/bin/3d + bin: standard +Per MPI rank memory allocation (min/avg/max) = 7.799 | 7.799 | 7.799 Mbytes +Step Time v_magnorm PotEng v_emag Temp v_tmag TotEng + 0 0 0.028733803 -2224.7591 0.20498788 100.03408 -4775.0671 -2218.3068 + 50 0.005 0.028733805 -2224.5402 0.18523081 96.640497 -5356.0839 -2218.3068 + 100 0.01 0.028733812 -2223.9764 0.042321266 87.900506 -24443.229 -2218.3068 + 150 0.015 0.028733818 -2223.1275 -0.20362758 74.73931 5409.1535 -2218.3068 + 200 0.02 0.028733826 -2222.1368 -0.52607498 59.379029 2258.3662 -2218.3068 + 250 0.025 0.028733831 -2221.2102 -0.90147712 45.013713 1422.5963 -2218.3068 + 300 0.03 0.028733827 -2220.558 -1.3121131 34.902868 1037.9833 -2218.3068 + 350 0.035 0.028733817 -2220.3198 -1.7411113 31.20948 805.99534 -2218.3068 + 400 0.04 0.028733807 -2220.5162 -2.1695831 34.253525 646.07984 -2218.3068 + 450 0.045 0.028733802 -2221.0547 -2.581156 42.602248 532.25918 -2218.3068 + 500 0.05 0.028733805 -2221.7784 -2.9684862 53.822318 451.09419 -2218.3068 + 550 0.055 0.028733814 -2222.5255 -3.3338614 65.405638 392.41628 -2218.3068 + 600 0.06 0.028733822 -2223.1693 -3.6823124 75.38674 349.28401 -2218.3068 + 650 0.065 0.028733828 -2223.6339 -4.0182131 82.590109 317.40382 -2218.3068 + 700 0.07 0.028733827 -2223.907 -4.3515619 86.82355 294.41794 -2218.3068 + 750 0.075 0.028733822 -2224.0293 -4.6966825 88.720045 278.64174 -2218.3068 + 800 0.08 0.02873382 -2224.064 -5.0589353 89.257884 267.43696 -2218.3068 + 850 0.085 0.028733824 -2224.0702 -5.4291065 89.354006 257.51219 -2218.3068 + 900 0.09 0.028733833 -2224.0977 -5.7927329 89.780835 246.96548 -2218.3068 + 950 0.095 0.028733835 -2224.1852 -6.1414644 91.136895 236.30442 -2218.3068 + 1000 0.1 0.028733828 -2224.3442 -6.472877 93.602509 227.18362 -2218.3068 +Loop time of 2.57923 on 4 procs for 1000 steps with 500 atoms + +Performance: 3.350 ns/day, 7.165 hours/ns, 387.713 timesteps/s +99.4% CPU use with 4 MPI tasks x 1 OpenMP threads + +MPI task timing breakdown: +Section | min time | avg time | max time |%varavg| %total +--------------------------------------------------------------- +Pair | 0.52633 | 0.53745 | 0.55615 | 1.6 | 20.84 +Neigh | 0.0030599 | 0.0031699 | 0.0032969 | 0.2 | 0.12 +Comm | 0.10599 | 0.1261 | 0.13713 | 3.4 | 4.89 +Output | 0.0051079 | 0.0051572 | 0.0052865 | 0.1 | 0.20 +Modify | 1.9032 | 1.9052 | 1.9065 | 0.1 | 73.87 +Other | | 0.002202 | | | 0.09 + +Nlocal: 125 ave 138 max 115 min +Histogram: 1 0 0 2 0 0 0 0 0 1 +Nghost: 1099 ave 1109 max 1086 min +Histogram: 1 0 0 0 0 0 2 0 0 1 +Neighs: 4875 ave 5336 max 4525 min +Histogram: 1 0 0 2 0 0 0 0 0 1 +FullNghs: 9750 ave 10764 max 8970 min +Histogram: 1 0 0 2 0 0 0 0 0 1 + +Total # of neighbors = 39000 +Ave neighs/atom = 78 +Neighbor list builds = 7 +Dangerous builds = 0 + +Please see the log.cite file for references relevant to this simulation + +Total wall time: 0:00:02 diff --git a/examples/SPIN/nickel/log.14Apr20.spin.nickel_cubic.g++.1 b/examples/SPIN/nickel/log.14Apr20.spin.nickel_cubic.g++.1 new file mode 100644 index 0000000000..a9c6dc1ea4 --- /dev/null +++ b/examples/SPIN/nickel/log.14Apr20.spin.nickel_cubic.g++.1 @@ -0,0 +1,142 @@ +LAMMPS (19 Mar 2020) +OMP_NUM_THREADS environment is not set. Defaulting to 1 thread. (../comm.cpp:94) + using 1 OpenMP thread(s) per MPI task +# fcc nickel in a 3d periodic box + +clear +OMP_NUM_THREADS environment is not set. Defaulting to 1 thread. (../comm.cpp:94) + using 1 OpenMP thread(s) per MPI task +units metal +atom_style spin + +dimension 3 +boundary p p p + +# necessary for the serial algorithm (sametag) +atom_modify map array + +lattice fcc 3.524 +Lattice spacing in x,y,z = 3.524 3.524 3.524 +region box block 0.0 5.0 0.0 5.0 0.0 5.0 +create_box 1 box +Created orthogonal box = (0 0 0) to (17.62 17.62 17.62) + 1 by 1 by 1 MPI processor grid +create_atoms 1 box +Created 500 atoms + create_atoms CPU = 0.000916958 secs + +# setting mass, mag. moments, and interactions for cobalt + +mass 1 58.69 + +set group all spin/random 31 0.63 + 500 settings made for spin/random +#set group all spin 0.63 0.0 0.0 1.0 +velocity all create 100 4928459 rot yes dist gaussian + +pair_style hybrid/overlay eam/alloy spin/exchange 4.0 +pair_coeff * * eam/alloy Ni99.eam.alloy Ni +pair_coeff * * spin/exchange exchange 4.0 0.50 0.2280246862 1.229983475 + +neighbor 0.1 bin +neigh_modify every 10 check yes delay 20 + +fix 1 all precession/spin cubic -0.0001 0.0 1.0 0.0 0.0 0.0 1.0 0.0 0.0 0.0 1.0 zeeman 0.0 0.0 0.0 1.0 +fix_modify 1 energy yes +fix 2 all langevin/spin 0.0 0.0 21 + +fix 3 all nve/spin lattice moving +timestep 0.0001 + +# compute and output options + +compute out_mag all spin +compute out_pe all pe +compute out_ke all ke +compute out_temp all temp + +variable magz equal c_out_mag[3] +variable magnorm equal c_out_mag[4] +variable emag equal c_out_mag[5] +variable tmag equal c_out_mag[6] + +thermo_style custom step time v_magnorm pe v_emag temp v_tmag etotal +thermo 50 + +compute outsp all property/atom spx spy spz sp fmx fmy fmz +dump 1 all custom 50 dump.lammpstrj type x y z c_outsp[1] c_outsp[2] c_outsp[3] c_outsp[4] c_outsp[5] c_outsp[6] c_outsp[7] + +run 1000 +Neighbor list info ... + update every 10 steps, delay 20 steps, check yes + max neighbors/atom: 2000, page size: 100000 + master list distance cutoff = 5.90375 + ghost atom cutoff = 5.90375 + binsize = 2.95187, bins = 6 6 6 + 2 neighbor lists, perpetual/occasional/extra = 2 0 0 + (1) pair eam/alloy, perpetual, half/full from (2) + attributes: half, newton on + pair build: halffull/newton + stencil: none + bin: none + (2) pair spin/exchange, perpetual + attributes: full, newton on + pair build: full/bin/atomonly + stencil: full/bin/3d + bin: standard +Per MPI rank memory allocation (min/avg/max) = 7.885 | 7.885 | 7.885 Mbytes +Step Time v_magnorm PotEng v_emag Temp v_tmag TotEng + 0 0 0.028733803 -2224.7478 0.21626519 100.03408 -4301.853 -2218.2955 + 50 0.005 0.028732018 -2224.6158 0.10507552 97.987527 -8506.178 -2218.2955 + 100 0.01 0.028730353 -2224.1105 -0.11492231 90.153208 9821.9545 -2218.2955 + 150 0.015 0.028729179 -2223.2871 -0.42247044 77.388252 2612.6762 -2218.2955 + 200 0.02 0.028730623 -2222.2924 -0.79199024 61.966499 1465.6684 -2218.2955 + 250 0.025 0.02873338 -2221.3383 -1.199896 47.175023 1028.0909 -2218.2955 + 300 0.03 0.028732667 -2220.6421 -1.6277461 36.381371 800.14526 -2218.2955 + 350 0.035 0.028726646 -2220.3547 -2.0613125 31.92537 654.96081 -2218.2955 + 400 0.04 0.028719587 -2220.5116 -2.4878332 34.358607 550.47697 -2218.2955 + 450 0.045 0.028713837 -2221.0303 -2.8957078 42.400515 472.35844 -2218.2955 + 500 0.05 0.028707813 -2221.7502 -3.2769128 53.560569 413.68656 -2218.2955 + 550 0.055 0.028706758 -2222.4909 -3.627757 65.045564 368.28172 -2218.2955 + 600 0.06 0.02871485 -2223.1098 -3.9496387 74.639348 332.20637 -2218.2955 + 650 0.065 0.028726143 -2223.5376 -4.2505578 81.273271 304.61479 -2218.2954 + 700 0.07 0.028732341 -2223.7831 -4.5429323 85.078158 284.47251 -2218.2954 + 750 0.075 0.028732637 -2223.9102 -4.8399235 87.049135 268.76484 -2218.2954 + 800 0.08 0.028731303 -2224.0055 -5.1527352 88.526667 255.14878 -2218.2954 + 850 0.085 0.028728379 -2224.1384 -5.4846326 90.587963 243.32753 -2218.2954 + 900 0.09 0.028721628 -2224.3304 -5.8258679 93.565089 233.2995 -2218.2954 + 950 0.095 0.028715574 -2224.5555 -6.1597678 97.054035 223.54492 -2218.2954 + 1000 0.1 0.02871582 -2224.7714 -6.4766454 100.40218 213.59853 -2218.2954 +Loop time of 4.15073 on 1 procs for 1000 steps with 500 atoms + +Performance: 2.082 ns/day, 11.530 hours/ns, 240.921 timesteps/s +100.0% CPU use with 1 MPI tasks x 1 OpenMP threads + +MPI task timing breakdown: +Section | min time | avg time | max time |%varavg| %total +--------------------------------------------------------------- +Pair | 1.8514 | 1.8514 | 1.8514 | 0.0 | 44.60 +Neigh | 0.012244 | 0.012244 | 0.012244 | 0.0 | 0.29 +Comm | 0.032971 | 0.032971 | 0.032971 | 0.0 | 0.79 +Output | 0.027815 | 0.027815 | 0.027815 | 0.0 | 0.67 +Modify | 2.2209 | 2.2209 | 2.2209 | 0.0 | 53.51 +Other | | 0.005408 | | | 0.13 + +Nlocal: 500 ave 500 max 500 min +Histogram: 1 0 0 0 0 0 0 0 0 0 +Nghost: 1956 ave 1956 max 1956 min +Histogram: 1 0 0 0 0 0 0 0 0 0 +Neighs: 19500 ave 19500 max 19500 min +Histogram: 1 0 0 0 0 0 0 0 0 0 +FullNghs: 39000 ave 39000 max 39000 min +Histogram: 1 0 0 0 0 0 0 0 0 0 + +Total # of neighbors = 39000 +Ave neighs/atom = 78 +Neighbor list builds = 7 +Dangerous builds = 0 + + +Please see the log.cite file for references relevant to this simulation + +Total wall time: 0:00:04 diff --git a/examples/SPIN/nickel/log.14Apr20.spin.nickel_cubic.g++.4 b/examples/SPIN/nickel/log.14Apr20.spin.nickel_cubic.g++.4 new file mode 100644 index 0000000000..9a25cb1fb3 --- /dev/null +++ b/examples/SPIN/nickel/log.14Apr20.spin.nickel_cubic.g++.4 @@ -0,0 +1,142 @@ +LAMMPS (19 Mar 2020) +OMP_NUM_THREADS environment is not set. Defaulting to 1 thread. (../comm.cpp:94) + using 1 OpenMP thread(s) per MPI task +# fcc nickel in a 3d periodic box + +clear +OMP_NUM_THREADS environment is not set. Defaulting to 1 thread. (../comm.cpp:94) + using 1 OpenMP thread(s) per MPI task +units metal +atom_style spin + +dimension 3 +boundary p p p + +# necessary for the serial algorithm (sametag) +atom_modify map array + +lattice fcc 3.524 +Lattice spacing in x,y,z = 3.524 3.524 3.524 +region box block 0.0 5.0 0.0 5.0 0.0 5.0 +create_box 1 box +Created orthogonal box = (0 0 0) to (17.62 17.62 17.62) + 1 by 2 by 2 MPI processor grid +create_atoms 1 box +Created 500 atoms + create_atoms CPU = 0.000750065 secs + +# setting mass, mag. moments, and interactions for cobalt + +mass 1 58.69 + +set group all spin/random 31 0.63 + 500 settings made for spin/random +#set group all spin 0.63 0.0 0.0 1.0 +velocity all create 100 4928459 rot yes dist gaussian + +pair_style hybrid/overlay eam/alloy spin/exchange 4.0 +pair_coeff * * eam/alloy Ni99.eam.alloy Ni +pair_coeff * * spin/exchange exchange 4.0 0.50 0.2280246862 1.229983475 + +neighbor 0.1 bin +neigh_modify every 10 check yes delay 20 + +fix 1 all precession/spin cubic -0.0001 0.0 1.0 0.0 0.0 0.0 1.0 0.0 0.0 0.0 1.0 zeeman 0.0 0.0 0.0 1.0 +fix_modify 1 energy yes +fix 2 all langevin/spin 0.0 0.0 21 + +fix 3 all nve/spin lattice moving +timestep 0.0001 + +# compute and output options + +compute out_mag all spin +compute out_pe all pe +compute out_ke all ke +compute out_temp all temp + +variable magz equal c_out_mag[3] +variable magnorm equal c_out_mag[4] +variable emag equal c_out_mag[5] +variable tmag equal c_out_mag[6] + +thermo_style custom step time v_magnorm pe v_emag temp v_tmag etotal +thermo 50 + +compute outsp all property/atom spx spy spz sp fmx fmy fmz +dump 1 all custom 50 dump.lammpstrj type x y z c_outsp[1] c_outsp[2] c_outsp[3] c_outsp[4] c_outsp[5] c_outsp[6] c_outsp[7] + +run 1000 +Neighbor list info ... + update every 10 steps, delay 20 steps, check yes + max neighbors/atom: 2000, page size: 100000 + master list distance cutoff = 5.90375 + ghost atom cutoff = 5.90375 + binsize = 2.95187, bins = 6 6 6 + 2 neighbor lists, perpetual/occasional/extra = 2 0 0 + (1) pair eam/alloy, perpetual, half/full from (2) + attributes: half, newton on + pair build: halffull/newton + stencil: none + bin: none + (2) pair spin/exchange, perpetual + attributes: full, newton on + pair build: full/bin/atomonly + stencil: full/bin/3d + bin: standard +Per MPI rank memory allocation (min/avg/max) = 7.799 | 7.799 | 7.799 Mbytes +Step Time v_magnorm PotEng v_emag Temp v_tmag TotEng + 0 0 0.028733803 -2224.7478 0.21626519 100.03408 -4301.853 -2218.2955 + 50 0.005 0.028732084 -2224.5289 0.19650376 96.640616 -4777.5312 -2218.2955 + 100 0.01 0.028730714 -2223.9652 0.053583455 87.900827 -16071.152 -2218.2955 + 150 0.015 0.028730068 -2223.1163 -0.19237362 74.739735 6053.4731 -2218.2955 + 200 0.02 0.028732658 -2222.1255 -0.5148243 59.37938 2354.2236 -2218.2955 + 250 0.025 0.028736824 -2221.1989 -0.89021871 45.013765 1456.8539 -2218.2955 + 300 0.03 0.028734673 -2220.5467 -1.3008412 34.902634 1054.9996 -2218.2955 + 350 0.035 0.028726346 -2220.3085 -1.7298348 31.209321 816.00699 -2218.2955 + 400 0.04 0.028721022 -2220.5048 -2.1583012 34.253626 652.5234 -2218.2955 + 450 0.045 0.028722238 -2221.0433 -2.5698412 42.602344 536.67287 -2218.2955 + 500 0.05 0.02872462 -2221.767 -2.9571093 53.822165 454.37668 -2218.2955 + 550 0.055 0.02872545 -2222.5141 -3.3223962 65.405129 395.00593 -2218.2955 + 600 0.06 0.02873171 -2223.1579 -3.6706939 75.385253 351.37664 -2218.2955 + 650 0.065 0.028744439 -2223.6223 -4.0063211 82.586428 319.12437 -2218.2954 + 700 0.07 0.028756808 -2223.8952 -4.3392538 86.816357 295.88017 -2218.2954 + 750 0.075 0.028765368 -2224.0172 -4.6838051 88.708218 279.91792 -2218.2954 + 800 0.08 0.028773583 -2224.0515 -5.0453234 89.24056 268.55561 -2218.2954 + 850 0.085 0.028781239 -2224.0574 -5.4146399 89.331407 258.50935 -2218.2954 + 900 0.09 0.028787568 -2224.0847 -5.7774277 89.755159 247.86416 -2218.2954 + 950 0.095 0.028794703 -2224.1722 -6.1254539 91.111184 237.12719 -2218.2954 + 1000 0.1 0.028801253 -2224.3313 -6.4562841 93.577969 227.97114 -2218.2954 +Loop time of 2.49458 on 4 procs for 1000 steps with 500 atoms + +Performance: 3.464 ns/day, 6.929 hours/ns, 400.868 timesteps/s +100.0% CPU use with 4 MPI tasks x 1 OpenMP threads + +MPI task timing breakdown: +Section | min time | avg time | max time |%varavg| %total +--------------------------------------------------------------- +Pair | 0.52895 | 0.53652 | 0.54117 | 0.6 | 21.51 +Neigh | 0.003077 | 0.0032379 | 0.003371 | 0.2 | 0.13 +Comm | 0.11315 | 0.1193 | 0.12956 | 1.8 | 4.78 +Output | 0.0093312 | 0.0093816 | 0.0094745 | 0.1 | 0.38 +Modify | 1.8206 | 1.8239 | 1.8254 | 0.1 | 73.11 +Other | | 0.00229 | | | 0.09 + +Nlocal: 125 ave 138 max 115 min +Histogram: 1 0 0 2 0 0 0 0 0 1 +Nghost: 1099 ave 1109 max 1086 min +Histogram: 1 0 0 0 0 0 2 0 0 1 +Neighs: 4875 ave 5337 max 4528 min +Histogram: 1 0 0 2 0 0 0 0 0 1 +FullNghs: 9750 ave 10764 max 8970 min +Histogram: 1 0 0 2 0 0 0 0 0 1 + +Total # of neighbors = 39000 +Ave neighs/atom = 78 +Neighbor list builds = 7 +Dangerous builds = 0 + + +Please see the log.cite file for references relevant to this simulation + +Total wall time: 0:00:02 diff --git a/examples/SPIN/nickel/log.30Mar20.spin.nickel.g++.1 b/examples/SPIN/nickel/log.30Mar20.spin.nickel.g++.1 deleted file mode 100644 index 66e5bee461..0000000000 --- a/examples/SPIN/nickel/log.30Mar20.spin.nickel.g++.1 +++ /dev/null @@ -1,137 +0,0 @@ -LAMMPS (18 Feb 2020) -# fcc nickel in a 3d periodic box - -clear -units metal -atom_style spin - -dimension 3 -boundary p p p - -# necessary for the serial algorithm (sametag) -atom_modify map array - -lattice fcc 3.524 -Lattice spacing in x,y,z = 3.524 3.524 3.524 -region box block 0.0 5.0 0.0 5.0 0.0 5.0 -create_box 1 box -Created orthogonal box = (0 0 0) to (17.62 17.62 17.62) - 1 by 1 by 1 MPI processor grid -create_atoms 1 box -Created 500 atoms - create_atoms CPU = 0.00049305 secs - -# setting mass, mag. moments, and interactions for cobalt - -mass 1 58.69 - -set group all spin/random 31 0.63 - 500 settings made for spin/random -#set group all spin 0.63 0.0 0.0 1.0 -velocity all create 100 4928459 rot yes dist gaussian - -pair_style hybrid/overlay eam/alloy spin/exchange 4.0 -pair_coeff * * eam/alloy Ni99.eam.alloy Ni -pair_coeff * * spin/exchange exchange 4.0 0.50 0.2280246862 1.229983475 - -neighbor 0.1 bin -neigh_modify every 10 check yes delay 20 - -fix 1 all precession/spin zeeman 0.0 0.0 0.0 1.0 -fix_modify 1 energy yes -fix 2 all langevin/spin 0.0 0.0 21 - -fix 3 all nve/spin lattice moving -timestep 0.0001 - -# compute and output options - -compute out_mag all spin -compute out_pe all pe -compute out_ke all ke -compute out_temp all temp - -variable magz equal c_out_mag[3] -variable magnorm equal c_out_mag[4] -variable emag equal c_out_mag[5] -variable tmag equal c_out_mag[6] - -thermo_style custom step time v_magnorm pe v_emag temp v_tmag etotal -thermo 50 - -compute outsp all property/atom spx spy spz sp fmx fmy fmz -dump 1 all custom 100 dump.lammpstrj type x y z c_outsp[1] c_outsp[2] c_outsp[3] c_outsp[4] c_outsp[5] c_outsp[6] c_outsp[7] - -run 1000 -Neighbor list info ... - update every 10 steps, delay 20 steps, check yes - max neighbors/atom: 2000, page size: 100000 - master list distance cutoff = 5.90375 - ghost atom cutoff = 5.90375 - binsize = 2.95187, bins = 6 6 6 - 2 neighbor lists, perpetual/occasional/extra = 2 0 0 - (1) pair eam/alloy, perpetual, half/full from (2) - attributes: half, newton on - pair build: halffull/newton - stencil: none - bin: none - (2) pair spin/exchange, perpetual - attributes: full, newton on - pair build: full/bin/atomonly - stencil: full/bin/3d - bin: standard -Per MPI rank memory allocation (min/avg/max) = 7.885 | 7.885 | 7.885 Mbytes -Step Time v_magnorm PotEng v_emag Temp v_tmag TotEng - 0 0 0.028733803 -2224.5541 0.40997576 100.03408 -9550.1342 -2218.1018 - 50 0.005 0.028733807 -2224.6473 0.070491717 101.47879 -56307.038 -2218.1018 - 100 0.01 0.028733815 -2224.6635 -0.70937134 101.7311 5851.6355 -2218.1018 - 150 0.015 0.028733823 -2224.5281 -1.853981 99.63039 2395.8677 -2218.1018 - 200 0.02 0.028733828 -2224.2197 -3.2679239 94.850105 1482.3486 -2218.1018 - 250 0.025 0.028733824 -2223.8066 -4.863967 88.444584 1100.7396 -2218.1018 - 300 0.03 0.028733807 -2223.4353 -6.5763457 82.689581 899.56642 -2218.1018 - 350 0.035 0.028733783 -2223.2689 -8.3489158 80.108798 768.64457 -2218.1018 - 400 0.04 0.028733763 -2223.4151 -10.120216 82.374947 670.03091 -2218.1018 - 450 0.045 0.028733755 -2223.8949 -11.828932 89.814597 593.77931 -2218.1018 - 500 0.05 0.028733762 -2224.6419 -13.423712 101.39613 535.03371 -2218.1018 - 550 0.055 0.028733783 -2225.5242 -14.866724 115.07399 489.92024 -2218.1018 - 600 0.06 0.028733801 -2226.3952 -16.135279 128.57849 458.66654 -2218.1018 - 650 0.065 0.028733804 -2227.1464 -17.222838 140.22402 440.11437 -2218.1018 - 700 0.07 0.028733795 -2227.752 -18.154813 149.61295 425.91356 -2218.1018 - 750 0.075 0.028733781 -2228.2659 -18.996903 157.5814 412.82654 -2218.1018 - 800 0.08 0.028733768 -2228.7393 -19.804249 164.92075 407.77954 -2218.1018 - 850 0.085 0.028733752 -2229.1748 -20.579151 171.67278 406.84726 -2218.1018 - 900 0.09 0.028733728 -2229.5618 -21.294277 177.67238 399.69633 -2218.1018 - 950 0.095 0.028733715 -2229.9224 -21.943945 183.2621 389.92281 -2218.1018 - 1000 0.1 0.02873374 -2230.292 -22.551277 188.99284 383.19592 -2218.1018 -Loop time of 4.28976 on 1 procs for 1000 steps with 500 atoms - -Performance: 2.014 ns/day, 11.916 hours/ns, 233.113 timesteps/s -100.0% CPU use with 1 MPI tasks x no OpenMP threads - -MPI task timing breakdown: -Section | min time | avg time | max time |%varavg| %total ---------------------------------------------------------------- -Pair | 2.0329 | 2.0329 | 2.0329 | 0.0 | 47.39 -Neigh | 0.016131 | 0.016131 | 0.016131 | 0.0 | 0.38 -Comm | 0.032732 | 0.032732 | 0.032732 | 0.0 | 0.76 -Output | 0.0141 | 0.0141 | 0.0141 | 0.0 | 0.33 -Modify | 2.1889 | 2.1889 | 2.1889 | 0.0 | 51.03 -Other | | 0.005065 | | | 0.12 - -Nlocal: 500 ave 500 max 500 min -Histogram: 1 0 0 0 0 0 0 0 0 0 -Nghost: 1956 ave 1956 max 1956 min -Histogram: 1 0 0 0 0 0 0 0 0 0 -Neighs: 19504 ave 19504 max 19504 min -Histogram: 1 0 0 0 0 0 0 0 0 0 -FullNghs: 39008 ave 39008 max 39008 min -Histogram: 1 0 0 0 0 0 0 0 0 0 - -Total # of neighbors = 39008 -Ave neighs/atom = 78.016 -Neighbor list builds = 9 -Dangerous builds = 0 - -Please see the log.cite file for references relevant to this simulation - -Total wall time: 0:00:04 diff --git a/examples/SPIN/nickel/log.30Mar20.spin.nickel.g++.4 b/examples/SPIN/nickel/log.30Mar20.spin.nickel.g++.4 deleted file mode 100644 index 4c25816b7a..0000000000 --- a/examples/SPIN/nickel/log.30Mar20.spin.nickel.g++.4 +++ /dev/null @@ -1,137 +0,0 @@ -LAMMPS (18 Feb 2020) -# fcc nickel in a 3d periodic box - -clear -units metal -atom_style spin - -dimension 3 -boundary p p p - -# necessary for the serial algorithm (sametag) -atom_modify map array - -lattice fcc 3.524 -Lattice spacing in x,y,z = 3.524 3.524 3.524 -region box block 0.0 5.0 0.0 5.0 0.0 5.0 -create_box 1 box -Created orthogonal box = (0 0 0) to (17.62 17.62 17.62) - 1 by 2 by 2 MPI processor grid -create_atoms 1 box -Created 500 atoms - create_atoms CPU = 0.000828981 secs - -# setting mass, mag. moments, and interactions for cobalt - -mass 1 58.69 - -set group all spin/random 31 0.63 - 500 settings made for spin/random -#set group all spin 0.63 0.0 0.0 1.0 -velocity all create 100 4928459 rot yes dist gaussian - -pair_style hybrid/overlay eam/alloy spin/exchange 4.0 -pair_coeff * * eam/alloy Ni99.eam.alloy Ni -pair_coeff * * spin/exchange exchange 4.0 0.50 0.2280246862 1.229983475 - -neighbor 0.1 bin -neigh_modify every 10 check yes delay 20 - -fix 1 all precession/spin zeeman 0.0 0.0 0.0 1.0 -fix_modify 1 energy yes -fix 2 all langevin/spin 0.0 0.0 21 - -fix 3 all nve/spin lattice moving -timestep 0.0001 - -# compute and output options - -compute out_mag all spin -compute out_pe all pe -compute out_ke all ke -compute out_temp all temp - -variable magz equal c_out_mag[3] -variable magnorm equal c_out_mag[4] -variable emag equal c_out_mag[5] -variable tmag equal c_out_mag[6] - -thermo_style custom step time v_magnorm pe v_emag temp v_tmag etotal -thermo 50 - -compute outsp all property/atom spx spy spz sp fmx fmy fmz -dump 1 all custom 100 dump.lammpstrj type x y z c_outsp[1] c_outsp[2] c_outsp[3] c_outsp[4] c_outsp[5] c_outsp[6] c_outsp[7] - -run 1000 -Neighbor list info ... - update every 10 steps, delay 20 steps, check yes - max neighbors/atom: 2000, page size: 100000 - master list distance cutoff = 5.90375 - ghost atom cutoff = 5.90375 - binsize = 2.95187, bins = 6 6 6 - 2 neighbor lists, perpetual/occasional/extra = 2 0 0 - (1) pair eam/alloy, perpetual, half/full from (2) - attributes: half, newton on - pair build: halffull/newton - stencil: none - bin: none - (2) pair spin/exchange, perpetual - attributes: full, newton on - pair build: full/bin/atomonly - stencil: full/bin/3d - bin: standard -Per MPI rank memory allocation (min/avg/max) = 7.799 | 7.799 | 7.799 Mbytes -Step Time v_magnorm PotEng v_emag Temp v_tmag TotEng - 0 0 0.028733803 -2224.5541 0.40997576 100.03408 -9550.1342 -2218.1018 - 50 0.005 0.028733805 -2224.4707 0.25324083 98.741633 -15727.749 -2218.1018 - 100 0.01 0.028733812 -2224.3632 -0.37320751 97.073875 11244.373 -2218.1018 - 150 0.015 0.028733819 -2224.1696 -1.3971549 94.073447 3250.0517 -2218.1018 - 200 0.02 0.028733825 -2223.8695 -2.7238372 89.419944 1838.752 -2218.1018 - 250 0.025 0.028733829 -2223.5247 -4.2684428 84.07494 1304.3675 -2218.1018 - 300 0.03 0.028733824 -2223.266 -5.9636712 80.06368 1025.7815 -2218.1018 - 350 0.035 0.02873381 -2223.221 -7.7386326 79.366702 844.49729 -2218.1018 - 400 0.04 0.028733802 -2223.4588 -9.5148059 83.052751 715.20758 -2218.1018 - 450 0.045 0.028733806 -2223.9896 -11.234935 91.282747 621.75552 -2218.1018 - 500 0.05 0.02873381 -2224.7775 -12.875184 103.49836 550.04479 -2218.1018 - 550 0.055 0.028733808 -2225.7236 -14.413473 118.16526 495.70417 -2218.1018 - 600 0.06 0.028733803 -2226.67 -15.812466 132.83837 461.35805 -2218.1018 - 650 0.065 0.028733808 -2227.4809 -17.061311 145.41049 444.38951 -2218.1018 - 700 0.07 0.028733818 -2228.0887 -18.181903 154.83414 438.85866 -2218.1018 - 750 0.075 0.028733823 -2228.4598 -19.176259 160.58645 436.90462 -2218.1018 - 800 0.08 0.028733825 -2228.6173 -20.035157 163.02829 429.73193 -2218.1018 - 850 0.085 0.028733825 -2228.707 -20.806548 164.4197 419.73763 -2218.1018 - 900 0.09 0.028733829 -2228.9287 -21.571419 167.8571 411.59699 -2218.1018 - 950 0.095 0.028733825 -2229.39 -22.365879 175.00875 402.66175 -2218.1018 - 1000 0.1 0.028733821 -2230.014 -23.133464 184.68305 391.05824 -2218.1018 -Loop time of 2.4967 on 4 procs for 1000 steps with 500 atoms - -Performance: 3.461 ns/day, 6.935 hours/ns, 400.528 timesteps/s -100.0% CPU use with 4 MPI tasks x no OpenMP threads - -MPI task timing breakdown: -Section | min time | avg time | max time |%varavg| %total ---------------------------------------------------------------- -Pair | 0.56602 | 0.57191 | 0.57641 | 0.5 | 22.91 -Neigh | 0.0040138 | 0.0041498 | 0.0043001 | 0.2 | 0.17 -Comm | 0.10294 | 0.10725 | 0.11458 | 1.5 | 4.30 -Output | 0.0047452 | 0.0047795 | 0.0048621 | 0.1 | 0.19 -Modify | 1.8049 | 1.8066 | 1.8079 | 0.1 | 72.36 -Other | | 0.002003 | | | 0.08 - -Nlocal: 125 ave 139 max 112 min -Histogram: 1 0 1 0 0 0 1 0 0 1 -Nghost: 1099 ave 1112 max 1085 min -Histogram: 1 0 0 1 0 0 0 1 0 1 -Neighs: 4876 ave 5386 max 4426 min -Histogram: 1 0 0 1 0 1 0 0 0 1 -FullNghs: 9752 ave 10845 max 8737 min -Histogram: 1 0 1 0 0 0 1 0 0 1 - -Total # of neighbors = 39008 -Ave neighs/atom = 78.016 -Neighbor list builds = 9 -Dangerous builds = 0 - -Please see the log.cite file for references relevant to this simulation - -Total wall time: 0:00:02 diff --git a/examples/SPIN/nickel/log.30Mar20.spin.nickel_cubic.g++.1 b/examples/SPIN/nickel/log.30Mar20.spin.nickel_cubic.g++.1 deleted file mode 100644 index 8032896b31..0000000000 --- a/examples/SPIN/nickel/log.30Mar20.spin.nickel_cubic.g++.1 +++ /dev/null @@ -1,138 +0,0 @@ -LAMMPS (18 Feb 2020) -# fcc nickel in a 3d periodic box - -clear -units metal -atom_style spin - -dimension 3 -boundary p p p - -# necessary for the serial algorithm (sametag) -atom_modify map array - -lattice fcc 3.524 -Lattice spacing in x,y,z = 3.524 3.524 3.524 -region box block 0.0 5.0 0.0 5.0 0.0 5.0 -create_box 1 box -Created orthogonal box = (0 0 0) to (17.62 17.62 17.62) - 1 by 1 by 1 MPI processor grid -create_atoms 1 box -Created 500 atoms - create_atoms CPU = 0.00045085 secs - -# setting mass, mag. moments, and interactions for cobalt - -mass 1 58.69 - -set group all spin/random 31 0.63 - 500 settings made for spin/random -#set group all spin 0.63 0.0 0.0 1.0 -velocity all create 100 4928459 rot yes dist gaussian - -pair_style hybrid/overlay eam/alloy spin/exchange 4.0 -pair_coeff * * eam/alloy Ni99.eam.alloy Ni -pair_coeff * * spin/exchange exchange 4.0 0.50 0.2280246862 1.229983475 - -neighbor 0.1 bin -neigh_modify every 10 check yes delay 20 - -fix 1 all precession/spin cubic -0.0001 0.0 1.0 0.0 0.0 0.0 1.0 0.0 0.0 0.0 1.0 zeeman 0.0 0.0 0.0 1.0 -fix_modify 1 energy yes -fix 2 all langevin/spin 0.0 0.0 21 - -fix 3 all nve/spin lattice moving -timestep 0.0001 - -# compute and output options - -compute out_mag all spin -compute out_pe all pe -compute out_ke all ke -compute out_temp all temp - -variable magz equal c_out_mag[3] -variable magnorm equal c_out_mag[4] -variable emag equal c_out_mag[5] -variable tmag equal c_out_mag[6] - -thermo_style custom step time v_magnorm pe v_emag temp v_tmag etotal -thermo 50 - -compute outsp all property/atom spx spy spz sp fmx fmy fmz -dump 1 all custom 50 dump.lammpstrj type x y z c_outsp[1] c_outsp[2] c_outsp[3] c_outsp[4] c_outsp[5] c_outsp[6] c_outsp[7] - -run 1000 -Neighbor list info ... - update every 10 steps, delay 20 steps, check yes - max neighbors/atom: 2000, page size: 100000 - master list distance cutoff = 5.90375 - ghost atom cutoff = 5.90375 - binsize = 2.95187, bins = 6 6 6 - 2 neighbor lists, perpetual/occasional/extra = 2 0 0 - (1) pair eam/alloy, perpetual, half/full from (2) - attributes: half, newton on - pair build: halffull/newton - stencil: none - bin: none - (2) pair spin/exchange, perpetual - attributes: full, newton on - pair build: full/bin/atomonly - stencil: full/bin/3d - bin: standard -Per MPI rank memory allocation (min/avg/max) = 7.885 | 7.885 | 7.885 Mbytes -Step Time v_magnorm PotEng v_emag Temp v_tmag TotEng - 0 0 0.028733803 -2224.5428 0.42125307 100.03408 -8603.706 -2218.0905 - 50 0.005 0.028732021 -2224.6359 0.081895124 101.47887 -34407.888 -2218.0904 - 100 0.01 0.0287304 -2224.6517 -0.69755414 101.73105 6238.4535 -2218.09 - 150 0.015 0.028729403 -2224.5158 -1.8417372 99.629794 2452.7607 -2218.0896 - 200 0.02 0.028731067 -2224.2073 -3.2554838 94.849715 1501.8625 -2218.0895 - 250 0.025 0.028732765 -2223.7944 -4.851641 88.447019 1110.3291 -2218.0895 - 300 0.03 0.028728169 -2223.4237 -6.5643692 82.697813 905.2202 -2218.0896 - 350 0.035 0.02871707 -2223.2576 -8.3372672 80.122838 772.40218 -2218.0896 - 400 0.04 0.028706605 -2223.4037 -10.108553 82.389555 672.72236 -2218.0895 - 450 0.045 0.028701727 -2223.883 -11.816999 89.823176 595.82956 -2218.0894 - 500 0.05 0.028706691 -2224.6296 -13.411565 101.39804 536.65866 -2218.0894 - 550 0.055 0.028714065 -2225.5117 -14.854639 115.07511 491.25787 -2218.0893 - 600 0.06 0.028713691 -2226.3826 -16.123209 128.58093 459.82107 -2218.089 - 650 0.065 0.028713232 -2227.1333 -17.210742 140.22137 441.15183 -2218.089 - 700 0.07 0.02871245 -2227.7384 -18.142557 149.60156 426.80154 -2218.0889 - 750 0.075 0.028712431 -2228.2524 -18.984934 157.56849 413.61924 -2218.0891 - 800 0.08 0.02872489 -2228.7266 -19.793136 164.91833 408.49483 -2218.0892 - 850 0.085 0.028733709 -2229.1638 -20.569819 171.69348 407.47868 -2218.0894 - 900 0.09 0.028737031 -2229.5524 -21.287104 177.71981 400.24086 -2218.0894 - 950 0.095 0.028743446 -2229.9131 -21.938194 183.31613 390.46773 -2218.089 - 1000 0.1 0.028751809 -2230.2806 -22.545689 189.01672 383.80802 -2218.0888 -Loop time of 4.46096 on 1 procs for 1000 steps with 500 atoms - -Performance: 1.937 ns/day, 12.392 hours/ns, 224.167 timesteps/s -100.0% CPU use with 1 MPI tasks x no OpenMP threads - -MPI task timing breakdown: -Section | min time | avg time | max time |%varavg| %total ---------------------------------------------------------------- -Pair | 2.0813 | 2.0813 | 2.0813 | 0.0 | 46.65 -Neigh | 0.016021 | 0.016021 | 0.016021 | 0.0 | 0.36 -Comm | 0.03261 | 0.03261 | 0.03261 | 0.0 | 0.73 -Output | 0.02771 | 0.02771 | 0.02771 | 0.0 | 0.62 -Modify | 2.2983 | 2.2983 | 2.2983 | 0.0 | 51.52 -Other | | 0.005103 | | | 0.11 - -Nlocal: 500 ave 500 max 500 min -Histogram: 1 0 0 0 0 0 0 0 0 0 -Nghost: 1956 ave 1956 max 1956 min -Histogram: 1 0 0 0 0 0 0 0 0 0 -Neighs: 19504 ave 19504 max 19504 min -Histogram: 1 0 0 0 0 0 0 0 0 0 -FullNghs: 39008 ave 39008 max 39008 min -Histogram: 1 0 0 0 0 0 0 0 0 0 - -Total # of neighbors = 39008 -Ave neighs/atom = 78.016 -Neighbor list builds = 9 -Dangerous builds = 0 - - -Please see the log.cite file for references relevant to this simulation - -Total wall time: 0:00:04 diff --git a/examples/SPIN/nickel/log.30Mar20.spin.nickel_cubic.g++.4 b/examples/SPIN/nickel/log.30Mar20.spin.nickel_cubic.g++.4 deleted file mode 100644 index 988fc04869..0000000000 --- a/examples/SPIN/nickel/log.30Mar20.spin.nickel_cubic.g++.4 +++ /dev/null @@ -1,138 +0,0 @@ -LAMMPS (18 Feb 2020) -# fcc nickel in a 3d periodic box - -clear -units metal -atom_style spin - -dimension 3 -boundary p p p - -# necessary for the serial algorithm (sametag) -atom_modify map array - -lattice fcc 3.524 -Lattice spacing in x,y,z = 3.524 3.524 3.524 -region box block 0.0 5.0 0.0 5.0 0.0 5.0 -create_box 1 box -Created orthogonal box = (0 0 0) to (17.62 17.62 17.62) - 1 by 2 by 2 MPI processor grid -create_atoms 1 box -Created 500 atoms - create_atoms CPU = 0.000782013 secs - -# setting mass, mag. moments, and interactions for cobalt - -mass 1 58.69 - -set group all spin/random 31 0.63 - 500 settings made for spin/random -#set group all spin 0.63 0.0 0.0 1.0 -velocity all create 100 4928459 rot yes dist gaussian - -pair_style hybrid/overlay eam/alloy spin/exchange 4.0 -pair_coeff * * eam/alloy Ni99.eam.alloy Ni -pair_coeff * * spin/exchange exchange 4.0 0.50 0.2280246862 1.229983475 - -neighbor 0.1 bin -neigh_modify every 10 check yes delay 20 - -fix 1 all precession/spin cubic -0.0001 0.0 1.0 0.0 0.0 0.0 1.0 0.0 0.0 0.0 1.0 zeeman 0.0 0.0 0.0 1.0 -fix_modify 1 energy yes -fix 2 all langevin/spin 0.0 0.0 21 - -fix 3 all nve/spin lattice moving -timestep 0.0001 - -# compute and output options - -compute out_mag all spin -compute out_pe all pe -compute out_ke all ke -compute out_temp all temp - -variable magz equal c_out_mag[3] -variable magnorm equal c_out_mag[4] -variable emag equal c_out_mag[5] -variable tmag equal c_out_mag[6] - -thermo_style custom step time v_magnorm pe v_emag temp v_tmag etotal -thermo 50 - -compute outsp all property/atom spx spy spz sp fmx fmy fmz -dump 1 all custom 50 dump.lammpstrj type x y z c_outsp[1] c_outsp[2] c_outsp[3] c_outsp[4] c_outsp[5] c_outsp[6] c_outsp[7] - -run 1000 -Neighbor list info ... - update every 10 steps, delay 20 steps, check yes - max neighbors/atom: 2000, page size: 100000 - master list distance cutoff = 5.90375 - ghost atom cutoff = 5.90375 - binsize = 2.95187, bins = 6 6 6 - 2 neighbor lists, perpetual/occasional/extra = 2 0 0 - (1) pair eam/alloy, perpetual, half/full from (2) - attributes: half, newton on - pair build: halffull/newton - stencil: none - bin: none - (2) pair spin/exchange, perpetual - attributes: full, newton on - pair build: full/bin/atomonly - stencil: full/bin/3d - bin: standard -Per MPI rank memory allocation (min/avg/max) = 7.799 | 7.799 | 7.799 Mbytes -Step Time v_magnorm PotEng v_emag Temp v_tmag TotEng - 0 0 0.028733803 -2224.5428 0.42125307 100.03408 -8603.706 -2218.0905 - 50 0.005 0.028732088 -2224.4593 0.26463371 98.74184 -13360.862 -2218.0904 - 100 0.01 0.02873076 -2224.3514 -0.36143851 97.074246 12749.405 -2218.09 - 150 0.015 0.028730298 -2224.1575 -1.3850362 94.073558 3353.8731 -2218.0897 - 200 0.02 0.028733079 -2223.8571 -2.7114965 89.419616 1868.0661 -2218.0895 - 250 0.025 0.028735725 -2223.5121 -4.2558913 84.074249 1317.4563 -2218.0893 - 300 0.03 0.028728939 -2223.2534 -5.9510826 80.063263 1033.1632 -2218.0893 - 350 0.035 0.028716731 -2223.2086 -7.7261895 79.36782 849.1925 -2218.0893 - 400 0.04 0.02871114 -2223.4464 -9.5023795 83.055773 718.36408 -2218.0893 - 450 0.045 0.02870879 -2223.9772 -11.222456 91.28713 624.04151 -2218.0891 - 500 0.05 0.028708873 -2224.7652 -12.862835 103.50343 551.85983 -2218.0892 - 550 0.055 0.028710315 -2225.7112 -14.401137 118.16778 497.19527 -2218.0893 - 600 0.06 0.028707016 -2226.6569 -15.799412 132.83264 462.57721 -2218.089 - 650 0.065 0.028706727 -2227.4667 -17.047289 145.39247 445.40608 -2218.0888 - 700 0.07 0.028710482 -2228.0737 -18.167238 154.80131 439.71677 -2218.0889 - 750 0.075 0.028705169 -2228.444 -19.160954 160.53663 437.67621 -2218.0892 - 800 0.08 0.028695336 -2228.6 -20.018327 162.95918 430.42912 -2218.089 - 850 0.085 0.028688393 -2228.6885 -20.787999 164.33238 420.42991 -2218.0889 - 900 0.09 0.028684101 -2228.9098 -21.551488 167.76167 412.29955 -2218.089 - 950 0.095 0.028684705 -2229.3715 -22.344783 174.918 403.31757 -2218.0891 - 1000 0.1 0.028691284 -2229.9963 -23.110976 184.60192 391.677 -2218.0893 -Loop time of 2.47906 on 4 procs for 1000 steps with 500 atoms - -Performance: 3.485 ns/day, 6.886 hours/ns, 403.379 timesteps/s -100.0% CPU use with 4 MPI tasks x no OpenMP threads - -MPI task timing breakdown: -Section | min time | avg time | max time |%varavg| %total ---------------------------------------------------------------- -Pair | 0.56758 | 0.5737 | 0.58816 | 1.1 | 23.14 -Neigh | 0.0040202 | 0.0041578 | 0.0043211 | 0.2 | 0.17 -Comm | 0.095586 | 0.11185 | 0.11853 | 2.8 | 4.51 -Output | 0.0089667 | 0.0089974 | 0.0090702 | 0.0 | 0.36 -Modify | 1.7759 | 1.7783 | 1.7802 | 0.1 | 71.73 -Other | | 0.002029 | | | 0.08 - -Nlocal: 125 ave 139 max 112 min -Histogram: 1 0 1 0 0 0 1 0 0 1 -Nghost: 1099 ave 1112 max 1085 min -Histogram: 1 0 0 1 0 0 0 1 0 1 -Neighs: 4876 ave 5385 max 4427 min -Histogram: 1 0 0 1 0 1 0 0 0 1 -FullNghs: 9752 ave 10845 max 8737 min -Histogram: 1 0 1 0 0 0 1 0 0 1 - -Total # of neighbors = 39008 -Ave neighs/atom = 78.016 -Neighbor list builds = 9 -Dangerous builds = 0 - - -Please see the log.cite file for references relevant to this simulation - -Total wall time: 0:00:02 diff --git a/examples/SPIN/read_restart/log.30Mar20.spin.read_data.g++.1 b/examples/SPIN/read_restart/log.14Apr20.spin.read_data.g++.1 similarity index 61% rename from examples/SPIN/read_restart/log.30Mar20.spin.read_data.g++.1 rename to examples/SPIN/read_restart/log.14Apr20.spin.read_data.g++.1 index fa198eff46..4a744700f9 100644 --- a/examples/SPIN/read_restart/log.30Mar20.spin.read_data.g++.1 +++ b/examples/SPIN/read_restart/log.14Apr20.spin.read_data.g++.1 @@ -1,4 +1,6 @@ -LAMMPS (18 Feb 2020) +LAMMPS (19 Mar 2020) +OMP_NUM_THREADS environment is not set. Defaulting to 1 thread. (../comm.cpp:94) + using 1 OpenMP thread(s) per MPI task units metal dimension 3 boundary p p p @@ -12,7 +14,7 @@ read_data Norm_randXY_8x8x32.data 1 by 1 by 1 MPI processor grid reading atoms ... 8192 atoms - read_data CPU = 0.0118952 secs + read_data CPU = 0.022048 secs mass 1 58.93 @@ -68,26 +70,26 @@ Neighbor list info ... bin: standard Per MPI rank memory allocation (min/avg/max) = 19.99 | 19.99 | 19.99 Mbytes Step Time v_magnorm PotEng v_emag v_tmag Temp TotEng - 0 0 0.0177864461018737 -37220.5576936917 -1323.65841279979 2548.797549338 0 -37220.5576936917 - 20 0.002 0.0177864377251544 -37220.5994965056 -1323.70032173151 2519.80540924064 0.0394803272360477 -37220.5576959255 - 40 0.004 0.0177864729727686 -37220.717561009 -1323.81992477223 2447.83071191612 0.150986538096776 -37220.5577010151 - 60 0.006 0.0177865119365897 -37220.8942652674 -1324.00293472823 2367.90992140844 0.317876389336898 -37220.5577073311 - 80 0.008 0.0177865171615599 -37221.1075079483 -1324.23190710734 2303.19917875015 0.519276751090729 -37220.5577133816 - 100 0.01 0.0177865063215865 -37221.3356992435 -1324.49029089774 2257.76234547925 0.734797362055872 -37220.5577179524 -Loop time of 14.8107 on 1 procs for 100 steps with 8192 atoms + 0 0 0.0177864461018737 -36558.7284872918 -661.829206399896 1274.398774669 0 -36558.7284872918 + 20 0.002 0.0177864377256184 -36558.7389378387 -661.839683504936 1259.94171978912 0.00986992693139795 -36558.7284878577 + 40 0.004 0.017786472977471 -36558.7684525639 -661.869582914286 1224.05894016152 0.0377451568363827 -36558.7284891299 + 60 0.006 0.0177865119543331 -36558.8126238543 -661.915330492427 1184.24369688088 0.0794631076347515 -36558.728490712 + 80 0.008 0.0177865172048059 -36558.8659242367 -661.972562482488 1152.05459929593 0.129803482511904 -36558.7284922233 + 100 0.01 0.0177865063752424 -36558.9229549739 -662.037138807935 1129.51470280479 0.183667498513087 -36558.7284933644 +Loop time of 14.3276 on 1 procs for 100 steps with 8192 atoms -Performance: 0.058 ns/day, 411.409 hours/ns, 6.752 timesteps/s -99.8% CPU use with 1 MPI tasks x no OpenMP threads +Performance: 0.060 ns/day, 397.988 hours/ns, 6.980 timesteps/s +99.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- -Pair | 4.4899 | 4.4899 | 4.4899 | 0.0 | 30.32 -Neigh | 3.6436 | 3.6436 | 3.6436 | 0.0 | 24.60 -Comm | 0.05441 | 0.05441 | 0.05441 | 0.0 | 0.37 -Output | 2.4368 | 2.4368 | 2.4368 | 0.0 | 16.45 -Modify | 4.1707 | 4.1707 | 4.1707 | 0.0 | 28.16 -Other | | 0.01532 | | | 0.10 +Pair | 4.0409 | 4.0409 | 4.0409 | 0.0 | 28.20 +Neigh | 3.6219 | 3.6219 | 3.6219 | 0.0 | 25.28 +Comm | 0.055327 | 0.055327 | 0.055327 | 0.0 | 0.39 +Output | 2.4259 | 2.4259 | 2.4259 | 0.0 | 16.93 +Modify | 4.1688 | 4.1688 | 4.1688 | 0.0 | 29.10 +Other | | 0.01477 | | | 0.10 Nlocal: 8192 ave 8192 max 8192 min Histogram: 1 0 0 0 0 0 0 0 0 0 diff --git a/examples/SPIN/read_restart/log.30Mar20.spin.read_data.g++.4 b/examples/SPIN/read_restart/log.14Apr20.spin.read_data.g++.4 similarity index 61% rename from examples/SPIN/read_restart/log.30Mar20.spin.read_data.g++.4 rename to examples/SPIN/read_restart/log.14Apr20.spin.read_data.g++.4 index 16be3ba1ab..6ce648abf3 100644 --- a/examples/SPIN/read_restart/log.30Mar20.spin.read_data.g++.4 +++ b/examples/SPIN/read_restart/log.14Apr20.spin.read_data.g++.4 @@ -1,4 +1,6 @@ -LAMMPS (18 Feb 2020) +LAMMPS (19 Mar 2020) +OMP_NUM_THREADS environment is not set. Defaulting to 1 thread. (../comm.cpp:94) + using 1 OpenMP thread(s) per MPI task units metal dimension 3 boundary p p p @@ -12,7 +14,7 @@ read_data Norm_randXY_8x8x32.data 1 by 1 by 4 MPI processor grid reading atoms ... 8192 atoms - read_data CPU = 0.0181651 secs + read_data CPU = 0.013634 secs mass 1 58.93 @@ -68,26 +70,26 @@ Neighbor list info ... bin: standard Per MPI rank memory allocation (min/avg/max) = 8.961 | 9.047 | 9.29 Mbytes Step Time v_magnorm PotEng v_emag v_tmag Temp TotEng - 0 0 0.0177864461018739 -37220.5576936996 -1323.65841279979 2548.797549338 0 -37220.5576936996 - 20 0.002 0.0177863936833753 -37220.5994965026 -1323.70032172864 2519.8055385037 0.0394803245313843 -37220.5576959254 - 40 0.004 0.0177864533855652 -37220.7175609833 -1323.8199247464 2447.83102207917 0.150986513868405 -37220.557701015 - 60 0.006 0.0177865576955448 -37220.8942651864 -1324.0029346455 2367.91034677324 0.317876312538184 -37220.5577073314 - 80 0.008 0.0177865881669081 -37221.1075077771 -1324.23190693081 2303.19965736826 0.519276589926842 -37220.557713381 - 100 0.01 0.017786564605084 -37221.335698964 -1324.49029060173 2257.76286027282 0.734797098519806 -37220.557717952 -Loop time of 4.28539 on 4 procs for 100 steps with 8192 atoms + 0 0 0.0177864461018739 -36558.7284872997 -661.829206399894 1274.398774669 0 -36558.7284872997 + 20 0.002 0.0177863981273124 -36558.7389378386 -661.839683504262 1259.94177798388 0.00986992629371963 -36558.7284878582 + 40 0.004 0.0177864622701489 -36558.7684525586 -661.869582908114 1224.05908191331 0.0377451510479599 -36558.7284891308 + 60 0.006 0.0177865625037858 -36558.8126238326 -661.915330472361 1184.24389640891 0.0794630890177406 -36558.72849071 + 80 0.008 0.0177865898045059 -36558.8659241943 -661.972562439245 1152.05483020781 0.129803443061299 -36558.7284922226 + 100 0.01 0.017786565190115 -36558.9229549058 -662.037138735432 1129.51495182843 0.183667434061771 -36558.7284933646 +Loop time of 4.35911 on 4 procs for 100 steps with 8192 atoms -Performance: 0.202 ns/day, 119.039 hours/ns, 23.335 timesteps/s -99.8% CPU use with 4 MPI tasks x no OpenMP threads +Performance: 0.198 ns/day, 121.086 hours/ns, 22.940 timesteps/s +99.7% CPU use with 4 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- -Pair | 1.1858 | 1.19 | 1.1928 | 0.2 | 27.77 -Neigh | 0.95854 | 0.96256 | 0.96919 | 0.4 | 22.46 -Comm | 0.037895 | 0.047635 | 0.054238 | 2.8 | 1.11 -Output | 0.61455 | 0.62999 | 0.64348 | 1.4 | 14.70 -Modify | 1.4377 | 1.4509 | 1.4673 | 0.9 | 33.86 -Other | | 0.004326 | | | 0.10 +Pair | 1.0924 | 1.1043 | 1.1117 | 0.7 | 25.33 +Neigh | 0.93575 | 0.94926 | 0.98325 | 2.0 | 21.78 +Comm | 0.044663 | 0.088288 | 0.11128 | 8.7 | 2.03 +Output | 0.64199 | 0.6587 | 0.67226 | 1.4 | 15.11 +Modify | 1.5412 | 1.5535 | 1.5706 | 0.9 | 35.64 +Other | | 0.005046 | | | 0.12 Nlocal: 2048 ave 2061 max 2035 min Histogram: 1 0 0 1 0 0 1 0 0 1 diff --git a/examples/SPIN/read_restart/log.30Mar20.spin.restart.g++.1 b/examples/SPIN/read_restart/log.14Apr20.spin.restart.g++.1 similarity index 63% rename from examples/SPIN/read_restart/log.30Mar20.spin.restart.g++.1 rename to examples/SPIN/read_restart/log.14Apr20.spin.restart.g++.1 index f53db873ae..652f7da474 100644 --- a/examples/SPIN/read_restart/log.30Mar20.spin.restart.g++.1 +++ b/examples/SPIN/read_restart/log.14Apr20.spin.restart.g++.1 @@ -1,4 +1,6 @@ -LAMMPS (18 Feb 2020) +LAMMPS (19 Mar 2020) +OMP_NUM_THREADS environment is not set. Defaulting to 1 thread. (../comm.cpp:94) + using 1 OpenMP thread(s) per MPI task # start a spin-lattice simulation from a data file units metal atom_style spin @@ -10,13 +12,13 @@ boundary p p p atom_modify map array read_restart restart_hcp_cobalt.equil -WARNING: Restart file used different # of processors: 4 vs. 1 (../read_restart.cpp:752) +WARNING: Restart file used different # of processors: 4 vs. 1 (../read_restart.cpp:736) restoring atom style spin from restart orthogonal box = (0 0 0) to (12.5355 21.7121 20.4704) 1 by 1 by 1 MPI processor grid restoring pair style spin/exchange from restart 500 atoms - read_restart CPU = 0.00177002 secs + read_restart CPU = 0.00179696 secs # setting mass, mag. moments, and interactions @@ -74,26 +76,26 @@ Neighbor list info ... bin: standard Per MPI rank memory allocation (min/avg/max) = 7.422 | 7.422 | 7.422 Mbytes Step Time v_magnorm PotEng v_emag v_tmag Temp TotEng - 1000 0 0.108317262557656 -2205.7648720089 -10.7649197733649 5076.84957372419 0 -2205.7648720089 - 1020 0.002 0.108317318482233 -2205.8021103803 -10.8022550516195 5018.95727168301 0.577304300153637 -2205.76487378396 - 1040 0.004 0.108317415532953 -2205.90771081135 -10.9092708333549 4927.95927843222 2.21443906326453 -2205.76487769286 - 1060 0.006 0.108317473584086 -2206.06738585221 -11.0748008072977 4837.32955198593 4.68991434259399 -2205.76488256723 - 1080 0.008 0.108317450667394 -2206.26307866122 -11.2852665400894 4752.65742551055 7.7237909750654 -2205.76488786887 - 1100 0.01 0.108317381194814 -2206.47496470578 -11.52585602487 4656.83083447122 11.0087303030003 -2205.76489265824 -Loop time of 0.984859 on 1 procs for 100 steps with 500 atoms + 1000 0 0.108317262557656 -2200.38241212222 -5.38245988668244 2538.4247868621 0 -2200.38241212222 + 1020 0.002 0.108317318495042 -2200.39172132133 -5.39179331134703 2513.42968070374 0.144319963844279 -2200.38241256643 + 1040 0.004 0.108317415558744 -2200.41811580407 -5.418541526637 2478.87571728648 0.553516420254567 -2200.38241354532 + 1060 0.006 0.108317473592946 -2200.45801216332 -5.45990062771403 2449.77257658726 1.17203792179707 -2200.38241476526 + 1080 0.008 0.108317450745396 -2200.5068824087 -5.51245983698347 2427.25022669715 1.92968606059505 -2200.3824160902 + 1100 0.01 0.108317381572202 -2200.55976028827 -5.57250071024394 2400.86131889957 2.74946927499959 -2200.38241728649 +Loop time of 0.954493 on 1 procs for 100 steps with 500 atoms -Performance: 0.877 ns/day, 27.357 hours/ns, 101.537 timesteps/s -100.0% CPU use with 1 MPI tasks x no OpenMP threads +Performance: 0.905 ns/day, 26.514 hours/ns, 104.768 timesteps/s +100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- -Pair | 0.3014 | 0.3014 | 0.3014 | 0.0 | 30.60 -Neigh | 0.26063 | 0.26063 | 0.26063 | 0.0 | 26.46 -Comm | 0.0070357 | 0.0070357 | 0.0070357 | 0.0 | 0.71 -Output | 0.14148 | 0.14148 | 0.14148 | 0.0 | 14.37 -Modify | 0.27309 | 0.27309 | 0.27309 | 0.0 | 27.73 -Other | | 0.001222 | | | 0.12 +Pair | 0.27043 | 0.27043 | 0.27043 | 0.0 | 28.33 +Neigh | 0.26148 | 0.26148 | 0.26148 | 0.0 | 27.40 +Comm | 0.0071123 | 0.0071123 | 0.0071123 | 0.0 | 0.75 +Output | 0.14169 | 0.14169 | 0.14169 | 0.0 | 14.84 +Modify | 0.2726 | 0.2726 | 0.2726 | 0.0 | 28.56 +Other | | 0.001178 | | | 0.12 Nlocal: 500 ave 500 max 500 min Histogram: 1 0 0 0 0 0 0 0 0 0 diff --git a/examples/SPIN/read_restart/log.30Mar20.spin.restart.g++.4 b/examples/SPIN/read_restart/log.14Apr20.spin.restart.g++.4 similarity index 62% rename from examples/SPIN/read_restart/log.30Mar20.spin.restart.g++.4 rename to examples/SPIN/read_restart/log.14Apr20.spin.restart.g++.4 index 274b58a16b..c22c672f6b 100644 --- a/examples/SPIN/read_restart/log.30Mar20.spin.restart.g++.4 +++ b/examples/SPIN/read_restart/log.14Apr20.spin.restart.g++.4 @@ -1,4 +1,6 @@ -LAMMPS (18 Feb 2020) +LAMMPS (19 Mar 2020) +OMP_NUM_THREADS environment is not set. Defaulting to 1 thread. (../comm.cpp:94) + using 1 OpenMP thread(s) per MPI task # start a spin-lattice simulation from a data file units metal atom_style spin @@ -15,7 +17,7 @@ read_restart restart_hcp_cobalt.equil 1 by 2 by 2 MPI processor grid restoring pair style spin/exchange from restart 500 atoms - read_restart CPU = 0.001544 secs + read_restart CPU = 0.00173593 secs # setting mass, mag. moments, and interactions @@ -73,26 +75,26 @@ Neighbor list info ... bin: standard Per MPI rank memory allocation (min/avg/max) = 7.324 | 7.324 | 7.324 Mbytes Step Time v_magnorm PotEng v_emag v_tmag Temp TotEng - 1000 0 0.108317262557656 -2205.7648720085 -10.7649197733649 5076.8495737242 0 -2205.7648720085 - 1020 0.002 0.108317316207642 -2205.8021103808 -10.8022550521284 5018.9568156529 0.577304308061779 -2205.76487378396 - 1040 0.004 0.108317347902639 -2205.90771081804 -10.9092708400684 4927.95873059348 2.21443916694928 -2205.76487769286 - 1060 0.006 0.108317342445881 -2206.06738587612 -11.0748008315013 4837.32877526428 4.68991471343994 -2205.76488256723 - 1080 0.008 0.108317320750099 -2206.26307869757 -11.2852665775656 4752.65641838558 7.7237915384778 -2205.76488786888 - 1100 0.01 0.108317284409678 -2206.47496468544 -11.5258560062539 4656.82944752479 11.0087299868288 -2205.76489265829 -Loop time of 0.431045 on 4 procs for 100 steps with 500 atoms + 1000 0 0.108317262557656 -2200.38241212182 -5.38245988668244 2538.4247868621 0 -2200.38241212182 + 1020 0.002 0.108317316216432 -2200.39172132147 -5.39179331147409 2513.42945241007 0.14431996581917 -2200.38241256644 + 1040 0.004 0.108317347939802 -2200.41811580574 -5.41854152831072 2478.87544274124 0.553516446104432 -2200.38241354532 + 1060 0.006 0.108317342440309 -2200.45801216927 -5.45990063373049 2449.77218633122 1.17203801398165 -2200.38241476526 + 1080 0.008 0.108317320345284 -2200.50688241767 -5.51245984623572 2427.2497145488 1.92968619968329 -2200.3824160902 + 1100 0.01 0.10831728372281 -2200.55976028296 -5.57250070536486 2400.86059511731 2.74946919265255 -2200.38241728649 +Loop time of 0.405615 on 4 procs for 100 steps with 500 atoms -Performance: 2.004 ns/day, 11.973 hours/ns, 231.995 timesteps/s -99.7% CPU use with 4 MPI tasks x no OpenMP threads +Performance: 2.130 ns/day, 11.267 hours/ns, 246.539 timesteps/s +99.7% CPU use with 4 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- -Pair | 0.088207 | 0.088619 | 0.088949 | 0.1 | 20.56 -Neigh | 0.06517 | 0.066388 | 0.068188 | 0.5 | 15.40 -Comm | 0.01411 | 0.015963 | 0.017203 | 0.9 | 3.70 -Output | 0.040537 | 0.042234 | 0.043886 | 0.6 | 9.80 -Modify | 0.21579 | 0.21742 | 0.21891 | 0.2 | 50.44 -Other | | 0.0004218 | | | 0.10 +Pair | 0.075661 | 0.076798 | 0.077343 | 0.2 | 18.93 +Neigh | 0.063154 | 0.064974 | 0.066991 | 0.5 | 16.02 +Comm | 0.012538 | 0.013787 | 0.015151 | 0.8 | 3.40 +Output | 0.039155 | 0.040842 | 0.042502 | 0.6 | 10.07 +Modify | 0.20709 | 0.20883 | 0.21036 | 0.3 | 51.49 +Other | | 0.0003826 | | | 0.09 Nlocal: 125 ave 127 max 122 min Histogram: 1 0 0 0 1 0 0 0 0 2 diff --git a/examples/SPIN/read_restart/log.30Mar20.spin.write_restart.g++.1 b/examples/SPIN/read_restart/log.14Apr20.spin.write_restart.g++.1 similarity index 62% rename from examples/SPIN/read_restart/log.30Mar20.spin.write_restart.g++.1 rename to examples/SPIN/read_restart/log.14Apr20.spin.write_restart.g++.1 index fc81b23cac..8ad14c55c0 100644 --- a/examples/SPIN/read_restart/log.30Mar20.spin.write_restart.g++.1 +++ b/examples/SPIN/read_restart/log.14Apr20.spin.write_restart.g++.1 @@ -1,4 +1,6 @@ -LAMMPS (18 Feb 2020) +LAMMPS (19 Mar 2020) +OMP_NUM_THREADS environment is not set. Defaulting to 1 thread. (../comm.cpp:94) + using 1 OpenMP thread(s) per MPI task # fcc cobalt in a 3d periodic box units metal @@ -18,7 +20,7 @@ Created orthogonal box = (0 0 0) to (12.5355 21.7121 20.4704) 1 by 1 by 1 MPI processor grid create_atoms 1 box Created 500 atoms - create_atoms CPU = 0.00110984 secs + create_atoms CPU = 0.000952005 secs # setting mass, mag. moments, and interactions for cobalt @@ -72,31 +74,31 @@ Neighbor list info ... bin: standard Per MPI rank memory allocation (min/avg/max) = 6.947 | 6.947 | 6.947 Mbytes Step Time v_magnorm PotEng v_emag Temp TotEng - 0 0 0.076558814 1.7982359 1.7982359 0 1.7982359 - 100 0.01 0.077628154 0.73387834 0.73387834 0 0.73387834 - 200 0.02 0.076678996 -0.4048463 -0.4048463 0 -0.4048463 - 300 0.03 0.079174837 -1.3519103 -1.3519103 0 -1.3519103 - 400 0.04 0.085031632 -3.0345702 -3.0345702 0 -3.0345702 - 500 0.05 0.08702747 -4.0853256 -4.0853256 0 -4.0853256 - 600 0.06 0.087066482 -5.259549 -5.259549 0 -5.259549 - 700 0.07 0.089788894 -6.629076 -6.629076 0 -6.629076 - 800 0.08 0.091699611 -8.0574087 -8.0574087 0 -8.0574087 - 900 0.09 0.090038899 -9.2012019 -9.2012019 0 -9.2012019 - 1000 0.1 0.093257309 -10.470452 -10.470452 0 -10.470452 -Loop time of 3.38866 on 1 procs for 1000 steps with 500 atoms + 0 0 0.076558814 0.89911794 0.89911794 0 0.89911794 + 100 0.01 0.077628154 0.36693917 0.36693917 0 0.36693917 + 200 0.02 0.076678996 -0.20242315 -0.20242315 0 -0.20242315 + 300 0.03 0.079174837 -0.67595514 -0.67595514 0 -0.67595514 + 400 0.04 0.085031632 -1.5172851 -1.5172851 0 -1.5172851 + 500 0.05 0.08702747 -2.0426628 -2.0426628 0 -2.0426628 + 600 0.06 0.087066482 -2.6297745 -2.6297745 0 -2.6297745 + 700 0.07 0.089788894 -3.314538 -3.314538 0 -3.314538 + 800 0.08 0.091699611 -4.0287043 -4.0287043 0 -4.0287043 + 900 0.09 0.090038899 -4.600601 -4.600601 0 -4.600601 + 1000 0.1 0.093257309 -5.2352261 -5.2352261 0 -5.2352261 +Loop time of 3.30071 on 1 procs for 1000 steps with 500 atoms -Performance: 2.550 ns/day, 9.413 hours/ns, 295.102 timesteps/s -99.4% CPU use with 1 MPI tasks x no OpenMP threads +Performance: 2.618 ns/day, 9.169 hours/ns, 302.965 timesteps/s +99.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- -Pair | 0.46673 | 0.46673 | 0.46673 | 0.0 | 13.77 +Pair | 0.3844 | 0.3844 | 0.3844 | 0.0 | 11.65 Neigh | 0 | 0 | 0 | 0.0 | 0.00 -Comm | 0.019901 | 0.019901 | 0.019901 | 0.0 | 0.59 -Output | 1.3838 | 1.3838 | 1.3838 | 0.0 | 40.84 -Modify | 1.5145 | 1.5145 | 1.5145 | 0.0 | 44.69 -Other | | 0.003689 | | | 0.11 +Comm | 0.019863 | 0.019863 | 0.019863 | 0.0 | 0.60 +Output | 1.3844 | 1.3844 | 1.3844 | 0.0 | 41.94 +Modify | 1.5084 | 1.5084 | 1.5084 | 0.0 | 45.70 +Other | | 0.00367 | | | 0.11 Nlocal: 500 ave 500 max 500 min Histogram: 1 0 0 0 0 0 0 0 0 0 diff --git a/examples/SPIN/read_restart/log.30Mar20.spin.write_restart.g++.4 b/examples/SPIN/read_restart/log.14Apr20.spin.write_restart.g++.4 similarity index 62% rename from examples/SPIN/read_restart/log.30Mar20.spin.write_restart.g++.4 rename to examples/SPIN/read_restart/log.14Apr20.spin.write_restart.g++.4 index 607fd54dfa..c0c1ec130c 100644 --- a/examples/SPIN/read_restart/log.30Mar20.spin.write_restart.g++.4 +++ b/examples/SPIN/read_restart/log.14Apr20.spin.write_restart.g++.4 @@ -1,4 +1,6 @@ -LAMMPS (18 Feb 2020) +LAMMPS (19 Mar 2020) +OMP_NUM_THREADS environment is not set. Defaulting to 1 thread. (../comm.cpp:94) + using 1 OpenMP thread(s) per MPI task # fcc cobalt in a 3d periodic box units metal @@ -18,7 +20,7 @@ Created orthogonal box = (0 0 0) to (12.5355 21.7121 20.4704) 1 by 2 by 2 MPI processor grid create_atoms 1 box Created 500 atoms - create_atoms CPU = 0.000762224 secs + create_atoms CPU = 0.000663042 secs # setting mass, mag. moments, and interactions for cobalt @@ -72,31 +74,31 @@ Neighbor list info ... bin: standard Per MPI rank memory allocation (min/avg/max) = 6.868 | 6.868 | 6.868 Mbytes Step Time v_magnorm PotEng v_emag Temp TotEng - 0 0 0.076558814 1.7982359 1.7982359 0 1.7982359 - 100 0.01 0.078299981 0.88259584 0.88259584 0 0.88259584 - 200 0.02 0.081260508 -0.43484722 -0.43484722 0 -0.43484722 - 300 0.03 0.081195603 -1.7408209 -1.7408209 0 -1.7408209 - 400 0.04 0.087298495 -3.4139038 -3.4139038 0 -3.4139038 - 500 0.05 0.087663924 -4.3766089 -4.3766089 0 -4.3766089 - 600 0.06 0.091713683 -5.8534921 -5.8534921 0 -5.8534921 - 700 0.07 0.093779119 -6.706628 -6.706628 0 -6.706628 - 800 0.08 0.097960611 -7.8688568 -7.8688568 0 -7.8688568 - 900 0.09 0.10193463 -9.5888008 -9.5888008 0 -9.5888008 - 1000 0.1 0.10831726 -10.76492 -10.76492 0 -10.76492 -Loop time of 1.77116 on 4 procs for 1000 steps with 500 atoms + 0 0 0.076558814 0.89911794 0.89911794 0 0.89911794 + 100 0.01 0.078299981 0.44129792 0.44129792 0 0.44129792 + 200 0.02 0.081260508 -0.21742361 -0.21742361 0 -0.21742361 + 300 0.03 0.081195603 -0.87041046 -0.87041046 0 -0.87041046 + 400 0.04 0.087298495 -1.7069519 -1.7069519 0 -1.7069519 + 500 0.05 0.087663924 -2.1883045 -2.1883045 0 -2.1883045 + 600 0.06 0.091713683 -2.9267461 -2.9267461 0 -2.9267461 + 700 0.07 0.093779119 -3.353314 -3.353314 0 -3.353314 + 800 0.08 0.097960611 -3.9344284 -3.9344284 0 -3.9344284 + 900 0.09 0.10193463 -4.7944004 -4.7944004 0 -4.7944004 + 1000 0.1 0.10831726 -5.3824599 -5.3824599 0 -5.3824599 +Loop time of 1.7839 on 4 procs for 1000 steps with 500 atoms -Performance: 4.878 ns/day, 4.920 hours/ns, 564.603 timesteps/s -99.7% CPU use with 4 MPI tasks x no OpenMP threads +Performance: 4.843 ns/day, 4.955 hours/ns, 560.569 timesteps/s +99.5% CPU use with 4 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- -Pair | 0.11596 | 0.11824 | 0.12217 | 0.7 | 6.68 +Pair | 0.10068 | 0.10749 | 0.11461 | 1.5 | 6.03 Neigh | 0 | 0 | 0 | 0.0 | 0.00 -Comm | 0.05593 | 0.058951 | 0.062542 | 1.2 | 3.33 -Output | 0.38413 | 0.40227 | 0.41918 | 2.1 | 22.71 -Modify | 1.1736 | 1.1903 | 1.2068 | 1.2 | 67.20 -Other | | 0.001427 | | | 0.08 +Comm | 0.052378 | 0.062171 | 0.07177 | 2.8 | 3.49 +Output | 0.4054 | 0.42334 | 0.44025 | 2.0 | 23.73 +Modify | 1.174 | 1.1893 | 1.2043 | 1.1 | 66.67 +Other | | 0.001558 | | | 0.09 Nlocal: 125 ave 125 max 125 min Histogram: 4 0 0 0 0 0 0 0 0 0 diff --git a/examples/SPIN/read_restart/restart_hcp_cobalt.equil b/examples/SPIN/read_restart/restart_hcp_cobalt.equil index e860fcfb281fa53ae5496a10d87c1ccc092ddea5..d7f92285db0bd7e3b4c36fcdf88d53180f491962 100644 GIT binary patch delta 48 ycmcb6oB8c+<_RJ~j0_OK1EdTs6?_wmHmYrZE8vrun_Cd95R_V6l2}v{!T