From 547d29d0307e3874c63de61a111e96eae1c2ea13 Mon Sep 17 00:00:00 2001 From: julient31 Date: Mon, 30 Mar 2020 08:55:54 -0600 Subject: [PATCH] Commit2 JT 300320 - regenerated all spin examples --- examples/SPIN/bfo/log.19Nov19.spin.bfo.g++.1 | 167 ------------- examples/SPIN/bfo/log.19Nov19.spin.bfo.g++.4 | 167 ------------- examples/SPIN/bfo/log.30Mar20.spin.bfo.g++.1 | 127 ++++++++++ examples/SPIN/bfo/log.30Mar20.spin.bfo.g++.4 | 127 ++++++++++ .../log.19Nov19.spin.cobalt_fcc.g++.1 | 142 ------------ .../log.19Nov19.spin.cobalt_fcc.g++.4 | 142 ------------ .../log.30Mar20.spin.cobalt_fcc.g++.1 | 140 +++++++++++ .../log.30Mar20.spin.cobalt_fcc.g++.4 | 140 +++++++++++ .../log.19Nov19.spin.cobalt_hcp.g++.1 | 219 ------------------ .../log.19Nov19.spin.cobalt_hcp.g++.4 | 219 ------------------ .../log.30Mar20.spin.cobalt_hcp.g++.1 | 138 +++++++++++ .../log.30Mar20.spin.cobalt_hcp.g++.4 | 138 +++++++++++ ...=> log.30Mar20.spin.iron_dipole_cut.g++.1} | 24 +- ...=> log.30Mar20.spin.iron_dipole_cut.g++.4} | 26 +-- ... log.30Mar20.spin.iron_dipole_ewald.g++.1} | 32 +-- ... log.30Mar20.spin.iron_dipole_ewald.g++.4} | 32 +-- ...> log.30Mar20.spin.iron_dipole_pppm.g++.1} | 28 +-- ...> log.30Mar20.spin.iron_dipole_pppm.g++.4} | 26 +-- .../SPIN/iron/log.19Nov19.spin.iron.g++.1 | 136 ----------- .../SPIN/iron/log.30Mar20.spin.iron.g++.1 | 137 +++++++++++ ...iron.g++.4 => log.30Mar20.spin.iron.g++.4} | 65 +++--- ...++.1 => log.30Mar20.spin.iron_cubic.g++.1} | 62 ++--- ...++.4 => log.30Mar20.spin.iron_cubic.g++.4} | 22 +- ...el.g++.1 => log.30Mar20.spin.nickel.g++.1} | 67 +++--- ...el.g++.4 => log.30Mar20.spin.nickel.g++.4} | 69 +++--- ....1 => log.30Mar20.spin.nickel_cubic.g++.1} | 66 +++--- ....4 => log.30Mar20.spin.nickel_cubic.g++.4} | 68 +++--- ...g++.1 => log.30Mar20.spin.read_data.g++.1} | 49 ++-- ...g++.4 => log.30Mar20.spin.read_data.g++.4} | 45 ++-- ...t.g++.1 => log.30Mar20.spin.restart.g++.1} | 47 ++-- ...t.g++.4 => log.30Mar20.spin.restart.g++.4} | 45 ++-- ...1 => log.30Mar20.spin.write_restart.g++.1} | 47 ++-- ...4 => log.30Mar20.spin.write_restart.g++.4} | 47 ++-- .../read_restart/restart_hcp_cobalt.equil | Bin 0 -> 60893 bytes ....g++.1 => log.30Mar20.spin.setforce.g++.1} | 48 ++-- ....g++.4 => log.30Mar20.spin.setforce.g++.4} | 50 ++-- ...n.g++.1 => log.30Mar20.spin.bfo_min.g++.1} | 70 +++--- ...n.g++.4 => log.30Mar20.spin.bfo_min.g++.4} | 68 +++--- ...++.1 => log.30Mar20.spin.bfo_min_cg.g++.1} | 48 ++-- ...++.4 => log.30Mar20.spin.bfo_min_cg.g++.4} | 50 ++-- ...1 => log.30Mar20.spin.bfo_min_lbfgs.g++.1} | 49 ++-- ...4 => log.30Mar20.spin.bfo_min_lbfgs.g++.4} | 46 ++-- ....g++.1 => log.30Mar20.spin.iron_min.g++.1} | 46 ++-- ....g++.4 => log.30Mar20.spin.iron_min.g++.4} | 44 ++-- 44 files changed, 1631 insertions(+), 1894 deletions(-) delete mode 100644 examples/SPIN/bfo/log.19Nov19.spin.bfo.g++.1 delete mode 100644 examples/SPIN/bfo/log.19Nov19.spin.bfo.g++.4 create mode 100644 examples/SPIN/bfo/log.30Mar20.spin.bfo.g++.1 create mode 100644 examples/SPIN/bfo/log.30Mar20.spin.bfo.g++.4 delete mode 100644 examples/SPIN/cobalt_fcc/log.19Nov19.spin.cobalt_fcc.g++.1 delete mode 100644 examples/SPIN/cobalt_fcc/log.19Nov19.spin.cobalt_fcc.g++.4 create mode 100644 examples/SPIN/cobalt_fcc/log.30Mar20.spin.cobalt_fcc.g++.1 create mode 100644 examples/SPIN/cobalt_fcc/log.30Mar20.spin.cobalt_fcc.g++.4 delete mode 100644 examples/SPIN/cobalt_hcp/log.19Nov19.spin.cobalt_hcp.g++.1 delete mode 100644 examples/SPIN/cobalt_hcp/log.19Nov19.spin.cobalt_hcp.g++.4 create mode 100644 examples/SPIN/cobalt_hcp/log.30Mar20.spin.cobalt_hcp.g++.1 create mode 100644 examples/SPIN/cobalt_hcp/log.30Mar20.spin.cobalt_hcp.g++.4 rename examples/SPIN/dipole_spin/{log.19Nov19.spin.iron_dipole_cut.g++.1 => log.30Mar20.spin.iron_dipole_cut.g++.1} (83%) rename examples/SPIN/dipole_spin/{log.19Nov19.spin.iron_dipole_cut.g++.4 => log.30Mar20.spin.iron_dipole_cut.g++.4} (82%) rename examples/SPIN/dipole_spin/{log.19Nov19.spin.iron_dipole_ewald.g++.1 => log.30Mar20.spin.iron_dipole_ewald.g++.1} (80%) rename examples/SPIN/dipole_spin/{log.19Nov19.spin.iron_dipole_ewald.g++.4 => log.30Mar20.spin.iron_dipole_ewald.g++.4} (80%) rename examples/SPIN/dipole_spin/{log.19Nov19.spin.iron_dipole_pppm.g++.1 => log.30Mar20.spin.iron_dipole_pppm.g++.1} (82%) rename examples/SPIN/dipole_spin/{log.19Nov19.spin.iron_dipole_pppm.g++.4 => log.30Mar20.spin.iron_dipole_pppm.g++.4} (83%) delete mode 100644 examples/SPIN/iron/log.19Nov19.spin.iron.g++.1 create mode 100644 examples/SPIN/iron/log.30Mar20.spin.iron.g++.1 rename examples/SPIN/iron/{log.19Nov19.spin.iron.g++.4 => log.30Mar20.spin.iron.g++.4} (68%) rename examples/SPIN/iron/{log.19Nov19.spin.iron_cubic.g++.1 => log.30Mar20.spin.iron_cubic.g++.1} (70%) rename examples/SPIN/iron/{log.19Nov19.spin.iron_cubic.g++.4 => log.30Mar20.spin.iron_cubic.g++.4} (90%) rename examples/SPIN/nickel/{log.19Nov19.spin.nickel.g++.1 => log.30Mar20.spin.nickel.g++.1} (52%) rename examples/SPIN/nickel/{log.19Nov19.spin.nickel.g++.4 => log.30Mar20.spin.nickel.g++.4} (51%) rename examples/SPIN/nickel/{log.19Nov19.spin.nickel_cubic.g++.1 => log.30Mar20.spin.nickel_cubic.g++.1} (51%) rename examples/SPIN/nickel/{log.19Nov19.spin.nickel_cubic.g++.4 => log.30Mar20.spin.nickel_cubic.g++.4} (50%) rename examples/SPIN/read_restart/{log.19Nov19.spin.read_data.g++.1 => log.30Mar20.spin.read_data.g++.1} (51%) rename examples/SPIN/read_restart/{log.19Nov19.spin.read_data.g++.4 => log.30Mar20.spin.read_data.g++.4} (52%) rename examples/SPIN/read_restart/{log.19Nov19.spin.restart.g++.1 => log.30Mar20.spin.restart.g++.1} (54%) rename examples/SPIN/read_restart/{log.19Nov19.spin.restart.g++.4 => log.30Mar20.spin.restart.g++.4} (54%) rename examples/SPIN/read_restart/{log.19Nov19.spin.write_restart.g++.1 => log.30Mar20.spin.write_restart.g++.1} (61%) rename examples/SPIN/read_restart/{log.19Nov19.spin.write_restart.g++.4 => log.30Mar20.spin.write_restart.g++.4} (61%) create mode 100644 examples/SPIN/read_restart/restart_hcp_cobalt.equil rename examples/SPIN/setforce_spin/{log.19Nov19.spin.setforce.g++.1 => log.30Mar20.spin.setforce.g++.1} (69%) rename examples/SPIN/setforce_spin/{log.19Nov19.spin.setforce.g++.4 => log.30Mar20.spin.setforce.g++.4} (58%) rename examples/SPIN/spinmin/{log.19Nov19.spin.bfo_min.g++.1 => log.30Mar20.spin.bfo_min.g++.1} (51%) rename examples/SPIN/spinmin/{log.19Nov19.spin.bfo_min.g++.4 => log.30Mar20.spin.bfo_min.g++.4} (52%) rename examples/SPIN/spinmin/{log.19Nov19.spin.bfo_min_cg.g++.1 => log.30Mar20.spin.bfo_min_cg.g++.1} (65%) rename examples/SPIN/spinmin/{log.19Nov19.spin.bfo_min_cg.g++.4 => log.30Mar20.spin.bfo_min_cg.g++.4} (64%) rename examples/SPIN/spinmin/{log.19Nov19.spin.bfo_min_lbfgs.g++.1 => log.30Mar20.spin.bfo_min_lbfgs.g++.1} (65%) rename examples/SPIN/spinmin/{log.19Nov19.spin.bfo_min_lbfgs.g++.4 => log.30Mar20.spin.bfo_min_lbfgs.g++.4} (68%) rename examples/SPIN/spinmin/{log.19Nov19.spin.iron_min.g++.1 => log.30Mar20.spin.iron_min.g++.1} (73%) rename examples/SPIN/spinmin/{log.19Nov19.spin.iron_min.g++.4 => log.30Mar20.spin.iron_min.g++.4} (76%) diff --git a/examples/SPIN/bfo/log.19Nov19.spin.bfo.g++.1 b/examples/SPIN/bfo/log.19Nov19.spin.bfo.g++.1 deleted file mode 100644 index b14210e9d0..0000000000 --- a/examples/SPIN/bfo/log.19Nov19.spin.bfo.g++.1 +++ /dev/null @@ -1,167 +0,0 @@ -LAMMPS (30 Oct 2019) -# layer sc iron atoms (in the [001] plane) in bismuth oxide - -units metal -atom_style spin -dimension 3 -boundary p p f - -# necessary for the serial algorithm (sametag) -atom_modify map array - -lattice sc 3.96 -Lattice spacing in x,y,z = 3.96 3.96 3.96 -region box block 0.0 34.0 0.0 34.0 0.0 5.0 -create_box 1 box -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 = 0.00226784 secs - -# setting mass, mag. moments, and interactions for bfo - -mass 1 1.0 -set group all spin/random 11 2.50 - 5780 settings made for spin/random - -#pair_style hybrid/overlay spin/exchange 6.0 spin/magelec 4.5 -pair_style hybrid/overlay spin/exchange 6.0 spin/magelec 4.5 spin/dmi 4.5 -pair_coeff * * spin/exchange exchange 6.0 -0.01575 0.0 1.965 -pair_coeff * * spin/magelec magelec 4.5 0.000109 1.0 1.0 1.0 -pair_coeff * * spin/dmi dmi 4.5 0.00005 1.0 1.0 1.0 - -neighbor 0.1 bin -neigh_modify every 10 check yes delay 20 - -fix 1 all precession/spin anisotropy 0.0000033 0.0 0.0 1.0 -fix 2 all langevin/spin 0.0 0.1 21 -fix 3 all nve/spin lattice frozen - -timestep 0.0002 - -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_emag temp etotal -thermo_style custom step time v_magnorm pe ke v_emag temp etotal -thermo 10 - -compute outsp all property/atom spx spy spz sp fmx fmy fmz -dump 1 all custom 100 dump_bfo.lammpstrj type x y z c_outsp[1] c_outsp[2] c_outsp[3] - -run 500 -Neighbor list info ... - update every 10 steps, delay 20 steps, check yes - max neighbors/atom: 2000, page size: 100000 - master list distance cutoff = 6.1 - ghost atom cutoff = 6.1 - binsize = 3.05, bins = 45 45 7 - 3 neighbor lists, perpetual/occasional/extra = 3 0 0 - (1) pair spin/exchange, perpetual - attributes: full, newton on - pair build: full/bin/atomonly - stencil: full/bin/3d - bin: standard - (2) pair spin/magelec, perpetual, copy from (1) - attributes: full, newton on - pair build: copy - stencil: none - bin: none - (3) pair spin/dmi, perpetual, copy from (1) - attributes: full, newton on - pair build: copy - stencil: none - bin: none -Per MPI rank memory allocation (min/avg/max) = 8.154 | 8.154 | 8.154 Mbytes -Step Time v_magnorm PotEng KinEng v_emag Temp TotEng - 0 0 0.010071723 -0.059343109 0 -0.13132609 0 -0.059343109 - 10 0.002 0.01003044 -0.18537022 0 -0.38338861 0 -0.18537022 - 20 0.004 0.0099890716 -0.31121926 0 -0.63509581 0 -0.31121926 - 30 0.006 0.0099475919 -0.43689013 0 -0.88644739 0 -0.43689013 - 40 0.008 0.0099059782 -0.5623833 0 -1.1374442 0 -0.5623833 - 50 0.01 0.0098642085 -0.68769978 0 -1.388088 0 -0.68769978 - 60 0.012 0.0098222618 -0.81284106 0 -1.6383818 0 -0.81284106 - 70 0.014 0.0097801186 -0.93780907 0 -1.8883294 0 -0.93780907 - 80 0.016 0.0097377603 -1.0626062 0 -2.1379352 0 -1.0626062 - 90 0.018 0.0096951693 -1.187235 0 -2.3872045 0 -1.187235 - 100 0.02 0.0096523288 -1.3116986 0 -2.6361432 0 -1.3116986 - 110 0.022 0.0096092227 -1.4360002 0 -2.8847577 0 -1.4360002 - 120 0.024 0.009565836 -1.5601431 0 -3.1330547 0 -1.5601431 - 130 0.026 0.0095221542 -1.6841309 0 -3.3810411 0 -1.6841309 - 140 0.028 0.0094781635 -1.8079673 0 -3.6287241 0 -1.8079673 - 150 0.03 0.0094338509 -1.9316557 0 -3.8761109 0 -1.9316557 - 160 0.032 0.0093892044 -2.0551997 0 -4.1232085 0 -2.0551997 - 170 0.034 0.0093442126 -2.178603 0 -4.370024 0 -2.178603 - 180 0.036 0.0092988654 -2.3018687 0 -4.6165639 0 -2.3018687 - 190 0.038 0.0092531537 -2.4250002 0 -4.8628348 0 -2.4250002 - 200 0.04 0.0092070698 -2.5480003 0 -5.1088426 0 -2.5480003 - 210 0.042 0.0091606073 -2.670872 0 -5.3545929 0 -2.670872 - 220 0.044 0.0091137617 -2.7936178 0 -5.6000909 0 -2.7936178 - 230 0.046 0.0090665298 -2.9162399 0 -5.8453412 0 -2.9162399 - 240 0.048 0.0090189108 -3.0387405 0 -6.0903478 0 -3.0387405 - 250 0.05 0.0089709056 -3.1611214 0 -6.3351146 0 -3.1611214 - 260 0.052 0.0089225173 -3.2833841 0 -6.5796445 0 -3.2833841 - 270 0.054 0.0088737511 -3.4055299 0 -6.8239403 0 -3.4055299 - 280 0.056 0.0088246147 -3.52756 0 -7.0680043 0 -3.52756 - 290 0.058 0.0087751176 -3.6494754 0 -7.3118383 0 -3.6494754 - 300 0.06 0.008725272 -3.7712768 0 -7.5554438 0 -3.7712768 - 310 0.062 0.0086750916 -3.8929648 0 -7.7988222 0 -3.8929648 - 320 0.064 0.0086245927 -4.0145399 0 -8.0419744 0 -4.0145399 - 330 0.066 0.0085737928 -4.1360026 0 -8.2849013 0 -4.1360026 - 340 0.068 0.0085227116 -4.2573532 0 -8.5276035 0 -4.2573532 - 350 0.07 0.0084713698 -4.378592 0 -8.7700818 0 -4.378592 - 360 0.072 0.0084197895 -4.4997194 0 -9.0123367 0 -4.4997194 - 370 0.074 0.0083679936 -4.6207358 0 -9.2543688 0 -4.6207358 - 380 0.076 0.0083160058 -4.7416414 0 -9.496179 0 -4.7416414 - 390 0.078 0.0082638503 -4.8624367 0 -9.7377681 0 -4.8624367 - 400 0.08 0.0082115512 -4.9831222 0 -9.9791371 0 -4.9831222 - 410 0.082 0.0081591329 -5.1036986 0 -10.220287 0 -5.1036986 - 420 0.084 0.0081066195 -5.2241665 0 -10.46122 0 -5.2241665 - 430 0.086 0.0080540347 -5.3445267 0 -10.701936 0 -5.3445267 - 440 0.088 0.008001402 -5.4647802 0 -10.942439 0 -5.4647802 - 450 0.09 0.0079487439 -5.5849281 0 -11.18273 0 -5.5849281 - 460 0.092 0.0078960829 -5.7049716 0 -11.422811 0 -5.7049716 - 470 0.094 0.0078434404 -5.824912 0 -11.662686 0 -5.824912 - 480 0.096 0.0077908378 -5.9447508 0 -11.902357 0 -5.9447508 - 490 0.098 0.0077382955 -6.0644896 0 -12.141828 0 -6.0644896 - 500 0.1 0.0076858338 -6.1841301 0 -12.381101 0 -6.1841301 -Loop time of 13.543 on 1 procs for 500 steps with 5780 atoms - -Performance: 0.638 ns/day, 37.619 hours/ns, 36.919 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 | 3.8138 | 3.8138 | 3.8138 | 0.0 | 28.16 -Neigh | 0 | 0 | 0 | 0.0 | 0.00 -Comm | 0.011875 | 0.011875 | 0.011875 | 0.0 | 0.09 -Output | 0.049726 | 0.049726 | 0.049726 | 0.0 | 0.37 -Modify | 9.655 | 9.655 | 9.655 | 0.0 | 71.29 -Other | | 0.01262 | | | 0.09 - -Nlocal: 5780 ave 5780 max 5780 min -Histogram: 1 0 0 0 0 0 0 0 0 0 -Nghost: 1065 ave 1065 max 1065 min -Histogram: 1 0 0 0 0 0 0 0 0 0 -Neighs: 0 ave 0 max 0 min -Histogram: 1 0 0 0 0 0 0 0 0 0 -FullNghs: 92480 ave 92480 max 92480 min -Histogram: 1 0 0 0 0 0 0 0 0 0 - -Total # of neighbors = 92480 -Ave neighs/atom = 16 -Neighbor list builds = 0 -Dangerous builds = 0 - -Please see the log.cite file for references relevant to this simulation - -Total wall time: 0:00:13 diff --git a/examples/SPIN/bfo/log.19Nov19.spin.bfo.g++.4 b/examples/SPIN/bfo/log.19Nov19.spin.bfo.g++.4 deleted file mode 100644 index 8c701c93c1..0000000000 --- a/examples/SPIN/bfo/log.19Nov19.spin.bfo.g++.4 +++ /dev/null @@ -1,167 +0,0 @@ -LAMMPS (30 Oct 2019) -# layer sc iron atoms (in the [001] plane) in bismuth oxide - -units metal -atom_style spin -dimension 3 -boundary p p f - -# necessary for the serial algorithm (sametag) -atom_modify map array - -lattice sc 3.96 -Lattice spacing in x,y,z = 3.96 3.96 3.96 -region box block 0.0 34.0 0.0 34.0 0.0 5.0 -create_box 1 box -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 = 0.00149798 secs - -# setting mass, mag. moments, and interactions for bfo - -mass 1 1.0 -set group all spin/random 11 2.50 - 5780 settings made for spin/random - -#pair_style hybrid/overlay spin/exchange 6.0 spin/magelec 4.5 -pair_style hybrid/overlay spin/exchange 6.0 spin/magelec 4.5 spin/dmi 4.5 -pair_coeff * * spin/exchange exchange 6.0 -0.01575 0.0 1.965 -pair_coeff * * spin/magelec magelec 4.5 0.000109 1.0 1.0 1.0 -pair_coeff * * spin/dmi dmi 4.5 0.00005 1.0 1.0 1.0 - -neighbor 0.1 bin -neigh_modify every 10 check yes delay 20 - -fix 1 all precession/spin anisotropy 0.0000033 0.0 0.0 1.0 -fix 2 all langevin/spin 0.0 0.1 21 -fix 3 all nve/spin lattice frozen - -timestep 0.0002 - -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_emag temp etotal -thermo_style custom step time v_magnorm pe ke v_emag temp etotal -thermo 10 - -compute outsp all property/atom spx spy spz sp fmx fmy fmz -dump 1 all custom 100 dump_bfo.lammpstrj type x y z c_outsp[1] c_outsp[2] c_outsp[3] - -run 500 -Neighbor list info ... - update every 10 steps, delay 20 steps, check yes - max neighbors/atom: 2000, page size: 100000 - master list distance cutoff = 6.1 - ghost atom cutoff = 6.1 - binsize = 3.05, bins = 45 45 7 - 3 neighbor lists, perpetual/occasional/extra = 3 0 0 - (1) pair spin/exchange, perpetual - attributes: full, newton on - pair build: full/bin/atomonly - stencil: full/bin/3d - bin: standard - (2) pair spin/magelec, perpetual, copy from (1) - attributes: full, newton on - pair build: copy - stencil: none - bin: none - (3) pair spin/dmi, perpetual, copy from (1) - attributes: full, newton on - pair build: copy - stencil: none - bin: none -Per MPI rank memory allocation (min/avg/max) = 7.744 | 7.744 | 7.744 Mbytes -Step Time v_magnorm PotEng KinEng v_emag Temp TotEng - 0 0 0.010071723 -0.11868622 0 -0.12966919 0 -0.11868622 - 10 0.002 0.010030399 -0.37068593 0 -0.38171598 0 -0.37068593 - 20 0.004 0.0099889925 -0.6223216 0 -0.6334048 0 -0.6223216 - 30 0.006 0.0099474775 -0.87359359 0 -0.8847354 0 -0.87359359 - 40 0.008 0.0099058307 -1.1245034 0 -1.1357086 0 -1.1245034 - 50 0.01 0.0098640297 -1.3750538 0 -1.3863265 0 -1.3750538 - 60 0.012 0.0098220535 -1.6252482 0 -1.6365919 0 -1.6252482 - 70 0.014 0.0097798823 -1.8750914 0 -1.8865086 0 -1.8750914 - 80 0.016 0.0097374973 -2.1245886 0 -2.1360814 0 -2.1245886 - 90 0.018 0.0096948808 -2.3737458 0 -2.3853155 0 -2.3737458 - 100 0.02 0.0096520159 -2.6225698 0 -2.6342168 0 -2.6225698 - 110 0.022 0.0096088866 -2.8710677 0 -2.8827919 0 -2.8710677 - 120 0.024 0.0095654776 -3.1192469 0 -3.1310475 0 -3.1192469 - 130 0.026 0.0095217746 -3.367115 0 -3.3789906 0 -3.367115 - 140 0.028 0.0094777638 -3.61468 0 -3.6266285 0 -3.61468 - 150 0.03 0.0094334323 -3.8619496 0 -3.8739683 0 -3.8619496 - 160 0.032 0.0093887679 -4.1089316 0 -4.1210173 0 -4.1089316 - 170 0.034 0.0093437596 -4.3556335 0 -4.3677824 0 -4.3556335 - 180 0.036 0.0092983972 -4.6020625 0 -4.6142704 0 -4.6020625 - 190 0.038 0.0092526717 -4.8482255 0 -4.8604877 0 -4.8482255 - 200 0.04 0.0092065755 -5.0941291 0 -5.1064403 0 -5.0941291 - 210 0.042 0.0091601024 -5.3397792 0 -5.3521339 0 -5.3397792 - 220 0.044 0.0091132478 -5.5851813 0 -5.5975736 0 -5.5851813 - 230 0.046 0.0090660089 -5.8303404 0 -5.842764 0 -5.8303404 - 240 0.048 0.0090183847 -6.0752609 0 -6.0877092 0 -6.0752609 - 250 0.05 0.0089703764 -6.3199467 0 -6.3324129 0 -6.3199467 - 260 0.052 0.0089219873 -6.5644011 0 -6.5768782 0 -6.5644011 - 270 0.054 0.0088732228 -6.808627 0 -6.8211078 0 -6.808627 - 280 0.056 0.0088240906 -7.0526266 0 -7.0651038 0 -7.0526266 - 290 0.058 0.0087746006 -7.296402 0 -7.3088682 0 -7.296402 - 300 0.06 0.0087247648 -7.5399545 0 -7.5524024 0 -7.5399545 - 310 0.062 0.0086745976 -7.7832854 0 -7.7957077 0 -7.7832854 - 320 0.064 0.0086241149 -8.0263956 0 -8.038785 0 -8.0263956 - 330 0.066 0.008573335 -8.2692858 0 -8.281635 0 -8.2692858 - 340 0.068 0.0085222772 -8.5119564 0 -8.5242586 0 -8.5119564 - 350 0.07 0.0084709627 -8.7544078 0 -8.7666562 0 -8.7544078 - 360 0.072 0.0084194136 -8.9966403 0 -9.0088285 0 -8.9966403 - 370 0.074 0.008367653 -9.2386543 0 -9.2507761 0 -9.2386543 - 380 0.076 0.0083157046 -9.4804501 0 -9.4924997 0 -9.4804501 - 390 0.078 0.0082635925 -9.7220281 0 -9.7340001 0 -9.7220281 - 400 0.08 0.0082113412 -9.9633888 0 -9.9752784 0 -9.9633888 - 410 0.082 0.0081589747 -10.204533 0 -10.216336 0 -10.204533 - 420 0.084 0.0081065173 -10.445462 0 -10.457173 0 -10.445462 - 430 0.086 0.0080539925 -10.686176 0 -10.697793 0 -10.686176 - 440 0.088 0.0080014235 -10.926676 0 -10.938197 0 -10.926676 - 450 0.09 0.0079488329 -11.166966 0 -11.178387 0 -11.166966 - 460 0.092 0.0078962427 -11.407045 0 -11.418366 0 -11.407045 - 470 0.094 0.0078436743 -11.646917 0 -11.658136 0 -11.646917 - 480 0.096 0.0077911486 -11.886583 0 -11.8977 0 -11.886583 - 490 0.098 0.007738686 -12.126047 0 -12.137063 0 -12.126047 - 500 0.1 0.0076863062 -12.365311 0 -12.376226 0 -12.365311 -Loop time of 3.94852 on 4 procs for 500 steps with 5780 atoms - -Performance: 2.188 ns/day, 10.968 hours/ns, 126.630 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 | 0.97416 | 0.98668 | 1.0022 | 1.0 | 24.99 -Neigh | 0 | 0 | 0 | 0.0 | 0.00 -Comm | 0.032618 | 0.04948 | 0.062614 | 5.0 | 1.25 -Output | 0.014166 | 0.014229 | 0.014374 | 0.1 | 0.36 -Modify | 2.8947 | 2.8957 | 2.8965 | 0.0 | 73.34 -Other | | 0.002385 | | | 0.06 - -Nlocal: 1445 ave 1445 max 1445 min -Histogram: 4 0 0 0 0 0 0 0 0 0 -Nghost: 555 ave 555 max 555 min -Histogram: 4 0 0 0 0 0 0 0 0 0 -Neighs: 0 ave 0 max 0 min -Histogram: 4 0 0 0 0 0 0 0 0 0 -FullNghs: 23120 ave 23120 max 23120 min -Histogram: 4 0 0 0 0 0 0 0 0 0 - -Total # of neighbors = 92480 -Ave neighs/atom = 16 -Neighbor list builds = 0 -Dangerous builds = 0 - -Please see the log.cite file for references relevant to this simulation - -Total wall time: 0:00:03 diff --git a/examples/SPIN/bfo/log.30Mar20.spin.bfo.g++.1 b/examples/SPIN/bfo/log.30Mar20.spin.bfo.g++.1 new file mode 100644 index 0000000000..f80e8d93fd --- /dev/null +++ b/examples/SPIN/bfo/log.30Mar20.spin.bfo.g++.1 @@ -0,0 +1,127 @@ +LAMMPS (18 Feb 2020) +# layer sc iron atoms (in the [001] plane) in bismuth oxide + +units metal +atom_style spin +dimension 3 +boundary p p f + +# necessary for the serial algorithm (sametag) +atom_modify map array + +lattice sc 3.96 +Lattice spacing in x,y,z = 3.96 3.96 3.96 +region box block 0.0 34.0 0.0 34.0 0.0 5.0 +create_box 1 box +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 + +# setting mass, mag. moments, and interactions for bfo + +mass 1 1.0 +set group all spin/random 11 2.50 + 5780 settings made for spin/random + +#pair_style hybrid/overlay spin/exchange 6.0 spin/magelec 4.5 +pair_style hybrid/overlay spin/exchange 6.0 spin/magelec 4.5 spin/dmi 4.5 +pair_coeff * * spin/exchange exchange 6.0 -0.01575 0.0 1.965 +pair_coeff * * spin/magelec magelec 4.5 0.000109 1.0 1.0 1.0 +pair_coeff * * spin/dmi dmi 4.5 0.00005 1.0 1.0 1.0 + +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 anisotropy 0.00033 0.0 0.0 1.0 +fix_modify 1 energy yes +fix 2 all langevin/spin 0.0 0.1 21 +fix 3 all nve/spin lattice frozen + +timestep 0.0002 + +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 etotal +thermo 50 + +compute outsp all property/atom spx spy spz sp fmx fmy fmz +dump 1 all custom 100 dump_bfo.lammpstrj type x y z c_outsp[1] c_outsp[2] c_outsp[3] + +run 500 +Neighbor list info ... + update every 10 steps, delay 20 steps, check yes + max neighbors/atom: 2000, page size: 100000 + master list distance cutoff = 6.1 + ghost atom cutoff = 6.1 + binsize = 3.05, bins = 45 45 7 + 3 neighbor lists, perpetual/occasional/extra = 3 0 0 + (1) pair spin/exchange, perpetual + attributes: full, newton on + pair build: full/bin/atomonly + stencil: full/bin/3d + bin: standard + (2) pair spin/magelec, perpetual, copy from (1) + attributes: full, newton on + pair build: copy + stencil: none + bin: none + (3) pair spin/dmi, perpetual, copy from (1) + attributes: full, newton on + pair build: copy + stencil: none + 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 + +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 + +MPI task timing breakdown: +Section | min time | avg time | max time |%varavg| %total +--------------------------------------------------------------- +Pair | 3.7965 | 3.7965 | 3.7965 | 0.0 | 27.82 +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 + +Nlocal: 5780 ave 5780 max 5780 min +Histogram: 1 0 0 0 0 0 0 0 0 0 +Nghost: 1065 ave 1065 max 1065 min +Histogram: 1 0 0 0 0 0 0 0 0 0 +Neighs: 0 ave 0 max 0 min +Histogram: 1 0 0 0 0 0 0 0 0 0 +FullNghs: 92480 ave 92480 max 92480 min +Histogram: 1 0 0 0 0 0 0 0 0 0 + +Total # of neighbors = 92480 +Ave neighs/atom = 16 +Neighbor list builds = 0 +Dangerous builds = 0 + +Please see the log.cite file for references relevant to this simulation + +Total wall time: 0:00:13 diff --git a/examples/SPIN/bfo/log.30Mar20.spin.bfo.g++.4 b/examples/SPIN/bfo/log.30Mar20.spin.bfo.g++.4 new file mode 100644 index 0000000000..d66ddd50d0 --- /dev/null +++ b/examples/SPIN/bfo/log.30Mar20.spin.bfo.g++.4 @@ -0,0 +1,127 @@ +LAMMPS (18 Feb 2020) +# layer sc iron atoms (in the [001] plane) in bismuth oxide + +units metal +atom_style spin +dimension 3 +boundary p p f + +# necessary for the serial algorithm (sametag) +atom_modify map array + +lattice sc 3.96 +Lattice spacing in x,y,z = 3.96 3.96 3.96 +region box block 0.0 34.0 0.0 34.0 0.0 5.0 +create_box 1 box +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 + +# setting mass, mag. moments, and interactions for bfo + +mass 1 1.0 +set group all spin/random 11 2.50 + 5780 settings made for spin/random + +#pair_style hybrid/overlay spin/exchange 6.0 spin/magelec 4.5 +pair_style hybrid/overlay spin/exchange 6.0 spin/magelec 4.5 spin/dmi 4.5 +pair_coeff * * spin/exchange exchange 6.0 -0.01575 0.0 1.965 +pair_coeff * * spin/magelec magelec 4.5 0.000109 1.0 1.0 1.0 +pair_coeff * * spin/dmi dmi 4.5 0.00005 1.0 1.0 1.0 + +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 anisotropy 0.00033 0.0 0.0 1.0 +fix_modify 1 energy yes +fix 2 all langevin/spin 0.0 0.1 21 +fix 3 all nve/spin lattice frozen + +timestep 0.0002 + +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 etotal +thermo 50 + +compute outsp all property/atom spx spy spz sp fmx fmy fmz +dump 1 all custom 100 dump_bfo.lammpstrj type x y z c_outsp[1] c_outsp[2] c_outsp[3] + +run 500 +Neighbor list info ... + update every 10 steps, delay 20 steps, check yes + max neighbors/atom: 2000, page size: 100000 + master list distance cutoff = 6.1 + ghost atom cutoff = 6.1 + binsize = 3.05, bins = 45 45 7 + 3 neighbor lists, perpetual/occasional/extra = 3 0 0 + (1) pair spin/exchange, perpetual + attributes: full, newton on + pair build: full/bin/atomonly + stencil: full/bin/3d + bin: standard + (2) pair spin/magelec, perpetual, copy from (1) + attributes: full, newton on + pair build: copy + stencil: none + bin: none + (3) pair spin/dmi, perpetual, copy from (1) + attributes: full, newton on + pair build: copy + stencil: none + 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 + +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 + +MPI task timing breakdown: +Section | min time | avg time | max time |%varavg| %total +--------------------------------------------------------------- +Pair | 0.94501 | 0.96064 | 0.98328 | 1.7 | 24.70 +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 + +Nlocal: 1445 ave 1445 max 1445 min +Histogram: 4 0 0 0 0 0 0 0 0 0 +Nghost: 555 ave 555 max 555 min +Histogram: 4 0 0 0 0 0 0 0 0 0 +Neighs: 0 ave 0 max 0 min +Histogram: 4 0 0 0 0 0 0 0 0 0 +FullNghs: 23120 ave 23120 max 23120 min +Histogram: 4 0 0 0 0 0 0 0 0 0 + +Total # of neighbors = 92480 +Ave neighs/atom = 16 +Neighbor list builds = 0 +Dangerous builds = 0 + +Please see the log.cite file for references relevant to this simulation + +Total wall time: 0:00:03 diff --git a/examples/SPIN/cobalt_fcc/log.19Nov19.spin.cobalt_fcc.g++.1 b/examples/SPIN/cobalt_fcc/log.19Nov19.spin.cobalt_fcc.g++.1 deleted file mode 100644 index 06774d0858..0000000000 --- a/examples/SPIN/cobalt_fcc/log.19Nov19.spin.cobalt_fcc.g++.1 +++ /dev/null @@ -1,142 +0,0 @@ -LAMMPS (30 Oct 2019) -# fcc 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 fcc 3.54 -Lattice spacing in x,y,z = 3.54 3.54 3.54 -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 (17.7 17.7 17.7) - 1 by 1 by 1 MPI processor grid -create_atoms 1 box -Created 500 atoms - create_atoms CPU = 0.000470161 secs - -# setting mass, mag. moments, and interactions for fcc cobalt - -mass 1 58.93 - -#set group all spin/random 31 1.72 -set group all spin 1.72 0.0 0.0 1.0 - 500 settings made for spin -velocity all create 100 4928459 rot yes dist gaussian - -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 0.0446928 0.003496 1.4885 - -neighbor 0.1 bin -neigh_modify every 10 check yes delay 20 - -fix 1 all precession/spin zeeman 1.0 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 - -thermo_style custom f_1 - -variable magx equal c_out_mag[1] -variable magy equal c_out_mag[2] -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 f_1 v_magx v_magy v_magnorm v_emag temp etotal -thermo 50 - -# compute outsp all property/atom spx spy spz sp fmx fmy fmz -# dump 1 all custom 100 dump_cobalt_fcc.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 = 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) = 5.718 | 5.718 | 5.718 Mbytes -Step Time f_1 v_magx v_magy v_magnorm v_emag Temp TotEng - 0 0 -0.099570972 0 0 1 -188.09051 100.00543 -2278.6175 - 50 0.005 -0.099570972 0 0 1 -188.09048 95.094679 -2278.6175 - 100 0.01 -0.099570972 0 0 1 -188.09007 81.578321 -2278.6177 - 150 0.015 -0.099570972 0 0 1 -188.08848 62.802727 -2278.6185 - 200 0.02 -0.099570972 0 0 1 -188.08487 43.35108 -2278.6203 - 250 0.025 -0.099570972 0 0 1 -188.07877 27.749821 -2278.6233 - 300 0.03 -0.099570972 0 0 1 -188.07054 19.149389 -2278.6274 - 350 0.035 -0.099570972 0 0 1 -188.06135 18.453387 -2278.632 - 400 0.04 -0.099570972 0 0 1 -188.053 24.249423 -2278.6362 - 450 0.045 -0.099570972 0 0 1 -188.04742 33.548008 -2278.639 - 500 0.05 -0.099570972 0 0 1 -188.04604 42.973172 -2278.6397 - 550 0.055 -0.099570972 0 0 1 -188.04935 49.902539 -2278.638 - 600 0.06 -0.099570972 0 0 1 -188.0567 53.166772 -2278.6344 - 650 0.065 -0.099570972 0 0 1 -188.06642 53.153416 -2278.6295 - 700 0.07 -0.099570972 0 0 1 -188.07628 51.377187 -2278.6246 - 750 0.075 -0.099570972 0 0 1 -188.08415 49.725449 -2278.6206 - 800 0.08 -0.099570972 0 0 1 -188.08857 49.663576 -2278.6184 - 850 0.085 -0.099570972 0 0 1 -188.0891 51.681567 -2278.6182 - 900 0.09 -0.099570972 0 0 1 -188.08636 55.166554 -2278.6195 - 950 0.095 -0.099570972 0 0 1 -188.08174 58.718232 -2278.6218 - 1000 0.1 -0.099570972 0 0 1 -188.0769 60.75567 -2278.6243 -Loop time of 4.6196 on 1 procs for 1000 steps with 500 atoms - -Performance: 1.870 ns/day, 12.832 hours/ns, 216.469 timesteps/s -99.9% CPU use with 1 MPI tasks x no OpenMP threads - -MPI task timing breakdown: -Section | min time | avg time | max time |%varavg| %total ---------------------------------------------------------------- -Pair | 2.3116 | 2.3116 | 2.3116 | 0.0 | 50.04 -Neigh | 0.011227 | 0.011227 | 0.011227 | 0.0 | 0.24 -Comm | 0.032837 | 0.032837 | 0.032837 | 0.0 | 0.71 -Output | 0.00039411 | 0.00039411 | 0.00039411 | 0.0 | 0.01 -Modify | 2.2584 | 2.2584 | 2.2584 | 0.0 | 48.89 -Other | | 0.005152 | | | 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: 24065 ave 24065 max 24065 min -Histogram: 1 0 0 0 0 0 0 0 0 0 -FullNghs: 48130 ave 48130 max 48130 min -Histogram: 1 0 0 0 0 0 0 0 0 0 - -Total # of neighbors = 48130 -Ave neighs/atom = 96.26 -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_fcc/log.19Nov19.spin.cobalt_fcc.g++.4 b/examples/SPIN/cobalt_fcc/log.19Nov19.spin.cobalt_fcc.g++.4 deleted file mode 100644 index 331ed60315..0000000000 --- a/examples/SPIN/cobalt_fcc/log.19Nov19.spin.cobalt_fcc.g++.4 +++ /dev/null @@ -1,142 +0,0 @@ -LAMMPS (30 Oct 2019) -# fcc 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 fcc 3.54 -Lattice spacing in x,y,z = 3.54 3.54 3.54 -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 (17.7 17.7 17.7) - 1 by 2 by 2 MPI processor grid -create_atoms 1 box -Created 500 atoms - create_atoms CPU = 0.000808001 secs - -# setting mass, mag. moments, and interactions for fcc cobalt - -mass 1 58.93 - -#set group all spin/random 31 1.72 -set group all spin 1.72 0.0 0.0 1.0 - 500 settings made for spin -velocity all create 100 4928459 rot yes dist gaussian - -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 0.0446928 0.003496 1.4885 - -neighbor 0.1 bin -neigh_modify every 10 check yes delay 20 - -fix 1 all precession/spin zeeman 1.0 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 - -thermo_style custom f_1 - -variable magx equal c_out_mag[1] -variable magy equal c_out_mag[2] -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 f_1 v_magx v_magy v_magnorm v_emag temp etotal -thermo 50 - -# compute outsp all property/atom spx spy spz sp fmx fmy fmz -# dump 1 all custom 100 dump_cobalt_fcc.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 = 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) = 5.664 | 5.664 | 5.664 Mbytes -Step Time f_1 v_magx v_magy v_magnorm v_emag Temp TotEng - 0 0 -0.099570972 0 0 1 -188.09051 100.00543 -2372.6129 - 50 0.005 -0.099570972 0 0 1 -188.09036 95.174807 -2372.6129 - 100 0.01 -0.099570972 0 0 1 -188.08965 81.854304 -2372.6129 - 150 0.015 -0.099570972 0 0 1 -188.0877 63.270938 -2372.6129 - 200 0.02 -0.099570972 0 0 1 -188.08381 43.867262 -2372.6129 - 250 0.025 -0.099570972 0 0 1 -188.07767 28.075261 -2372.6129 - 300 0.03 -0.099570972 0 0 1 -188.06966 19.046222 -2372.6129 - 350 0.035 -0.099570972 0 0 1 -188.06096 17.79071 -2372.6129 - 400 0.04 -0.099570972 0 0 1 -188.05326 23.079994 -2372.6129 - 450 0.045 -0.099570972 0 0 1 -188.04831 32.127316 -2372.6129 - 500 0.05 -0.099570972 0 0 1 -188.04737 41.709644 -2372.6129 - 550 0.055 -0.099570972 0 0 1 -188.05082 49.246292 -2372.6129 - 600 0.06 -0.099570972 0 0 1 -188.05795 53.465535 -2372.6129 - 650 0.065 -0.099570972 0 0 1 -188.06713 54.522857 -2372.6129 - 700 0.07 -0.099570972 0 0 1 -188.07626 53.635521 -2372.6129 - 750 0.075 -0.099570972 0 0 1 -188.08332 52.419678 -2372.6129 - 800 0.08 -0.099570972 0 0 1 -188.08696 52.176558 -2372.6129 - 850 0.085 -0.099570972 0 0 1 -188.0868 53.380592 -2372.6129 - 900 0.09 -0.099570972 0 0 1 -188.08348 55.551378 -2372.6129 - 950 0.095 -0.099570972 0 0 1 -188.07838 57.540047 -2372.6129 - 1000 0.1 -0.099570972 0 0 1 -188.07314 58.088674 -2372.6129 -Loop time of 2.54753 on 4 procs for 1000 steps with 500 atoms - -Performance: 3.392 ns/day, 7.076 hours/ns, 392.538 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 | 0.62017 | 0.6485 | 0.66275 | 2.1 | 25.46 -Neigh | 0.0027115 | 0.0029724 | 0.0030868 | 0.3 | 0.12 -Comm | 0.095047 | 0.1102 | 0.13819 | 5.0 | 4.33 -Output | 0.00039029 | 0.00042999 | 0.00049996 | 0.0 | 0.02 -Modify | 1.7801 | 1.7834 | 1.7852 | 0.1 | 70.01 -Other | | 0.002028 | | | 0.08 - -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 - -Total # of neighbors = 48260 -Ave neighs/atom = 96.52 -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_fcc/log.30Mar20.spin.cobalt_fcc.g++.1 b/examples/SPIN/cobalt_fcc/log.30Mar20.spin.cobalt_fcc.g++.1 new file mode 100644 index 0000000000..15cf17fba2 --- /dev/null +++ b/examples/SPIN/cobalt_fcc/log.30Mar20.spin.cobalt_fcc.g++.1 @@ -0,0 +1,140 @@ +LAMMPS (18 Feb 2020) +# fcc 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 fcc 3.54 +Lattice spacing in x,y,z = 3.54 3.54 3.54 +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 (17.7 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 + +# setting mass, mag. moments, and interactions for fcc cobalt + +mass 1 58.93 + +#set group all spin/random 31 1.72 +set group all spin 1.72 0.0 0.0 1.0 + 500 settings made for spin +velocity all create 100 4928459 rot yes dist gaussian + +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 0.0446928 0.003496 1.4885 + +neighbor 0.1 bin +neigh_modify every 10 check yes delay 20 + +fix 1 all precession/spin zeeman 1.0 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 magx equal c_out_mag[1] +variable magy equal c_out_mag[2] +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_magx v_magy v_magnorm pe v_emag temp etotal +thermo 50 + +# compute outsp all property/atom spx spy spz sp fmx fmy fmz +# dump 1 all custom 100 dump_cobalt_fcc.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 = 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) = 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 + +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 + +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 + +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 +Histogram: 1 0 0 0 0 0 0 0 0 0 +FullNghs: 48130 ave 48130 max 48130 min +Histogram: 1 0 0 0 0 0 0 0 0 0 + +Total # of neighbors = 48130 +Ave neighs/atom = 96.26 +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_fcc/log.30Mar20.spin.cobalt_fcc.g++.4 b/examples/SPIN/cobalt_fcc/log.30Mar20.spin.cobalt_fcc.g++.4 new file mode 100644 index 0000000000..d1df7975d9 --- /dev/null +++ b/examples/SPIN/cobalt_fcc/log.30Mar20.spin.cobalt_fcc.g++.4 @@ -0,0 +1,140 @@ +LAMMPS (18 Feb 2020) +# fcc 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 fcc 3.54 +Lattice spacing in x,y,z = 3.54 3.54 3.54 +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 (17.7 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 + +# setting mass, mag. moments, and interactions for fcc cobalt + +mass 1 58.93 + +#set group all spin/random 31 1.72 +set group all spin 1.72 0.0 0.0 1.0 + 500 settings made for spin +velocity all create 100 4928459 rot yes dist gaussian + +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 0.0446928 0.003496 1.4885 + +neighbor 0.1 bin +neigh_modify every 10 check yes delay 20 + +fix 1 all precession/spin zeeman 1.0 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 magx equal c_out_mag[1] +variable magy equal c_out_mag[2] +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_magx v_magy v_magnorm pe v_emag temp etotal +thermo 50 + +# compute outsp all property/atom spx spy spz sp fmx fmy fmz +# dump 1 all custom 100 dump_cobalt_fcc.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 = 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) = 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 + +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 + +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 + +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 + +Total # of neighbors = 48260 +Ave neighs/atom = 96.52 +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.19Nov19.spin.cobalt_hcp.g++.1 b/examples/SPIN/cobalt_hcp/log.19Nov19.spin.cobalt_hcp.g++.1 deleted file mode 100644 index 781e2264a7..0000000000 --- a/examples/SPIN/cobalt_hcp/log.19Nov19.spin.cobalt_hcp.g++.1 +++ /dev/null @@ -1,219 +0,0 @@ -LAMMPS (30 Oct 2019) -# 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 = 0.00105 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 zeeman 1.0 0.0 0.0 1.0 -fix 1 all precession/spin anisotropy 0.01 0.0 0.0 1.0 -#fix 2 all langevin/spin 0.0 0.0 21 -fix 2 all langevin/spin 0.0 0.1 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 v_emag temp press etotal -thermo 10 - -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 v_emag Temp Press TotEng - 0 0 0.076558814 -5.1073764 100.00543 -552.75983 -2189.4486 - 10 0.001 0.074494403 -6.2746901 100.01038 -1571.7966 -2190.0317 - 20 0.002 0.072366265 -7.4280779 99.885587 -2535.9845 -2190.5874 - 30 0.003 0.070127018 -8.5667999 99.611653 -3445.9872 -2191.1169 - 40 0.004 0.067755946 -9.6899272 99.164813 -4302.5715 -2191.6215 - 50 0.005 0.065261592 -10.79648 98.520535 -5107.2841 -2192.103 - 60 0.006 0.062676613 -11.885341 97.657148 -5862.7198 -2192.5638 - 70 0.007 0.060046709 -12.955115 96.558718 -6572.0571 -2193.0064 - 80 0.008 0.057417313 -14.004096 95.216748 -7238.1396 -2193.4327 - 90 0.009 0.054822275 -15.030416 93.630634 -7862.5226 -2193.8437 - 100 0.01 0.052277835 -16.032345 91.80711 -8445.2646 -2194.2391 - 110 0.011 0.049783153 -17.008652 89.759163 -8985.5937 -2194.6181 - 120 0.012 0.047326373 -17.958895 87.504922 -9483.1141 -2194.98 - 130 0.013 0.044893289 -18.883574 85.066818 -9938.8838 -2195.3247 - 140 0.014 0.042474822 -19.784052 82.471014 -10355.911 -2195.6533 - 150 0.015 0.040070404 -20.662271 79.746901 -10739.081 -2195.9677 - 160 0.016 0.037686856 -21.520294 76.926428 -11094.793 -2196.2709 - 170 0.017 0.035334961 -22.359822 74.043181 -11430.247 -2196.5659 - 180 0.018 0.033026799 -23.181822 71.131269 -11752.268 -2196.8556 - 190 0.019 0.030775544 -23.986406 68.224204 -12065.774 -2197.1412 - 200 0.02 0.028597121 -24.773013 65.353995 -12372.712 -2197.4226 - 210 0.021 0.026511775 -25.540835 62.55053 -12672.055 -2197.6975 - 220 0.022 0.02454383 -26.289327 59.841288 -12961.112 -2197.9631 - 230 0.023 0.02271918 -27.018625 57.251361 -13237.544 -2198.2165 - 240 0.024 0.021061271 -27.729714 54.80373 -13501.028 -2198.4564 - 250 0.025 0.019587072 -28.42449 52.519717 -13754.325 -2198.6833 - 260 0.026 0.018304494 -29.105398 50.419388 -14002.718 -2198.8994 - 270 0.027 0.017211977 -29.775134 48.521812 -14253.089 -2199.1079 - 280 0.028 0.016300002 -30.436204 46.845075 -14512.437 -2199.3119 - 290 0.029 0.015553519 -31.090499 45.405985 -14786.53 -2199.5143 - 300 0.03 0.014954102 -31.739026 44.219544 -15079.165 -2199.7168 - 310 0.031 0.014481189 -32.381585 43.298175 -15391.531 -2199.9198 - 320 0.032 0.014112494 -33.016984 42.650874 -15722.828 -2200.1226 - 330 0.033 0.013824206 -33.643289 42.282535 -16070.874 -2200.324 - 340 0.034 0.013591568 -34.258323 42.19365 -16433.065 -2200.5226 - 350 0.035 0.013390035 -34.860184 42.380506 -16807.186 -2200.7174 - 360 0.036 0.01319679 -35.447655 42.835832 -17191.816 -2200.9077 - 370 0.037 0.012992271 -36.020512 43.549656 -17586.676 -2201.0935 - 380 0.038 0.012761486 -36.579332 44.510078 -17991.857 -2201.2754 - 390 0.039 0.012494918 -37.125414 45.703757 -18407.738 -2201.4538 - 400 0.04 0.0121888 -37.660321 47.115967 -18834.276 -2201.6292 - 410 0.041 0.011844474 -38.185489 48.730291 -19270.674 -2201.8019 - 420 0.042 0.011466715 -38.70192 50.528119 -19715.276 -2201.9716 - 430 0.043 0.011061388 -39.21005 52.488204 -20165.66 -2202.1377 - 440 0.044 0.010633241 -39.709778 54.586528 -20618.997 -2202.2998 - 450 0.045 0.010184696 -40.200724 56.79654 -21072.538 -2202.4571 - 460 0.046 0.0097161044 -40.682449 59.089699 -21523.873 -2202.6094 - 470 0.047 0.0092271788 -41.154614 61.436133 -21970.922 -2202.7565 - 480 0.048 0.0087187266 -41.617256 63.805414 -22412.32 -2202.8989 - 490 0.049 0.0081937768 -42.070708 66.167399 -22847.061 -2203.037 - 500 0.05 0.0076576327 -42.51563 68.493235 -23274.619 -2203.172 - 510 0.051 0.0071170477 -42.952841 70.756444 -23694.559 -2203.3046 - 520 0.052 0.006579078 -43.383338 72.933996 -24106.717 -2203.4358 - 530 0.053 0.006050144 -43.807962 75.007131 -24510.338 -2203.5662 - 540 0.054 0.0055354475 -44.227552 76.961803 -24904.495 -2203.6957 - 550 0.055 0.0050386503 -44.64268 78.788647 -25287.341 -2203.8241 - 560 0.056 0.0045617699 -45.053996 80.4825 -25657.11 -2203.9504 - 570 0.057 0.0041054334 -45.461923 82.041527 -26011.443 -2204.0737 - 580 0.058 0.003669689 -45.866895 83.466142 -26348.265 -2204.1931 - 590 0.059 0.0032553824 -46.269219 84.757926 -26665.834 -2204.3077 - 600 0.06 0.0028655752 -46.669125 85.918711 -26963.24 -2204.4173 - 610 0.061 0.0025060765 -47.066641 86.95 -27240.331 -2204.5218 - 620 0.062 0.0021839971 -47.461566 87.852838 -27497.728 -2204.6218 - 630 0.063 0.0019039581 -47.853462 88.628142 -27736.503 -2204.7177 - 640 0.064 0.0016633855 -48.241747 89.277364 -27957.91 -2204.81 - 650 0.065 0.0014502904 -48.625803 89.803307 -28163.11 -2204.899 - 660 0.066 0.0012463786 -49.005026 90.210807 -28352.881 -2204.9847 - 670 0.067 0.0010345087 -49.378935 90.507107 -28527.721 -2205.0668 - 680 0.068 0.00080788134 -49.747325 90.701795 -28688.395 -2205.1453 - 690 0.069 0.000586442 -50.110227 90.80636 -28836.094 -2205.22 - 700 0.07 0.00046855102 -50.467799 90.833539 -28972.361 -2205.2911 - 710 0.071 0.00061091693 -50.82044 90.796649 -29099.44 -2205.3592 - 720 0.072 0.00094960177 -51.168606 90.709122 -29219.676 -2205.4249 - 730 0.073 0.0013742455 -51.512913 90.584346 -29335.643 -2205.4887 - 740 0.074 0.0018397629 -51.853957 90.435783 -29449.521 -2205.5511 - 750 0.075 0.0023216474 -52.192407 90.277231 -29563.316 -2205.6124 - 760 0.076 0.0028000512 -52.528883 90.123061 -29678.726 -2205.6729 - 770 0.077 0.0032569295 -52.863859 89.98824 -29797.079 -2205.7329 - 780 0.078 0.0036765431 -53.197843 89.888047 -29919.964 -2205.7925 - 790 0.079 0.0040467094 -53.530921 89.837568 -30048.271 -2205.8521 - 800 0.08 0.0043597837 -53.862938 89.850978 -30182.622 -2205.9119 - 810 0.081 0.0046129296 -54.193489 89.940884 -30323.293 -2205.9718 - 820 0.082 0.0048076151 -54.522077 90.117797 -30470.468 -2206.0321 - 830 0.083 0.004948533 -54.84813 90.389814 -30624.056 -2206.0926 - 840 0.084 0.0050423324 -55.171024 90.762454 -30783.658 -2206.1532 - 850 0.085 0.0050965581 -55.490357 91.238681 -30949.141 -2206.2139 - 860 0.086 0.0051190641 -55.805904 91.818973 -31120.5 -2206.2745 - 870 0.087 0.0051180301 -56.117429 92.501449 -31297.412 -2206.3349 - 880 0.088 0.0051024116 -56.424751 93.281992 -31479.436 -2206.3949 - 890 0.089 0.005082454 -56.727832 94.154367 -31666.293 -2206.4544 - 900 0.09 0.0050697645 -57.026442 95.110386 -31857.043 -2206.513 - 910 0.091 0.0050765431 -57.320291 96.140056 -32050.436 -2206.5703 - 920 0.092 0.0051139309 -57.609075 97.231838 -32245.079 -2206.6257 - 930 0.093 0.0051899535 -57.89236 98.372982 -32439.141 -2206.6788 - 940 0.094 0.0053078572 -58.169742 99.54995 -32630.727 -2206.7288 - 950 0.095 0.0054654923 -58.44083 100.74893 -32817.882 -2206.7752 - 960 0.096 0.0056558757 -58.705483 101.95638 -32999.116 -2206.8176 - 970 0.097 0.0058685513 -58.963698 103.15953 -33173.159 -2206.8557 - 980 0.098 0.0060912487 -59.215624 104.34681 -33338.961 -2206.8893 - 990 0.099 0.0063114886 -59.461806 105.50819 -33496.345 -2206.9188 - 1000 0.1 0.0065179843 -59.702883 106.63524 -33645.259 -2206.9444 -Loop time of 5.20295 on 1 procs for 1000 steps with 500 atoms - -Performance: 1.661 ns/day, 14.453 hours/ns, 192.199 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 | 2.6241 | 2.6241 | 2.6241 | 0.0 | 50.43 -Neigh | 0.01424 | 0.01424 | 0.01424 | 0.0 | 0.27 -Comm | 0.041207 | 0.041207 | 0.041207 | 0.0 | 0.79 -Output | 0.0090086 | 0.0090086 | 0.0090086 | 0.0 | 0.17 -Modify | 2.5084 | 2.5084 | 2.5084 | 0.0 | 48.21 -Other | | 0.006008 | | | 0.12 - -Nlocal: 500 ave 500 max 500 min -Histogram: 1 0 0 0 0 0 0 0 0 0 -Nghost: 2442 ave 2442 max 2442 min -Histogram: 1 0 0 0 0 0 0 0 0 0 -Neighs: 27581 ave 27581 max 27581 min -Histogram: 1 0 0 0 0 0 0 0 0 0 -FullNghs: 55162 ave 55162 max 55162 min -Histogram: 1 0 0 0 0 0 0 0 0 0 - -Total # of neighbors = 55162 -Ave neighs/atom = 110.324 -Neighbor list builds = 7 -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.19Nov19.spin.cobalt_hcp.g++.4 b/examples/SPIN/cobalt_hcp/log.19Nov19.spin.cobalt_hcp.g++.4 deleted file mode 100644 index de00d5be32..0000000000 --- a/examples/SPIN/cobalt_hcp/log.19Nov19.spin.cobalt_hcp.g++.4 +++ /dev/null @@ -1,219 +0,0 @@ -LAMMPS (30 Oct 2019) -# 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 = 0.00101995 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 zeeman 1.0 0.0 0.0 1.0 -fix 1 all precession/spin anisotropy 0.01 0.0 0.0 1.0 -#fix 2 all langevin/spin 0.0 0.0 21 -fix 2 all langevin/spin 0.0 0.1 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 v_emag temp press etotal -thermo 10 - -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 v_emag Temp Press TotEng - 0 0 0.076558814 -5.1073764 100.00543 -552.75983 -2190.3478 - 10 0.001 0.074494512 -6.2728301 99.980769 -1570.0726 -2191.5261 - 20 0.002 0.072367013 -7.4259977 99.847801 -2531.5119 -2192.6655 - 30 0.003 0.070129365 -8.566306 99.586282 -3438.1309 -2193.7672 - 40 0.004 0.067761178 -9.6929189 99.171132 -4291.017 -2194.8323 - 50 0.005 0.065270916 -10.8048 98.575397 -5091.9111 -2195.8628 - 60 0.006 0.062690557 -11.900573 97.773618 -5843.4528 -2196.8612 - 70 0.007 0.060064592 -12.978381 96.745047 -6548.726 -2197.8306 - 80 0.008 0.05743694 -14.035923 95.476292 -7210.2954 -2198.773 - 90 0.009 0.054839883 -15.07074 93.963026 -7829.4252 -2199.689 - 100 0.01 0.052288504 -16.08066 92.210482 -8405.9983 -2200.5773 - 110 0.011 0.049782155 -17.064251 90.232741 -8939.3051 -2201.4357 - 120 0.012 0.047311759 -18.021135 88.051042 -9429.1353 -2202.2626 - 130 0.013 0.044869196 -18.952065 85.691573 -9876.5628 -2203.0575 - 140 0.014 0.042453961 -19.858739 83.18315 -10284.249 -2203.8215 - 150 0.015 0.040074171 -20.743348 80.555177 -10656.417 -2204.5569 - 160 0.016 0.037742459 -21.608 77.836156 -10998.818 -2205.2677 - 170 0.017 0.035470168 -22.454209 75.052994 -11318.525 -2205.9587 - 180 0.018 0.033263447 -23.282658 72.231211 -11623.118 -2206.6354 - 190 0.019 0.031122821 -24.093311 69.395936 -11919.248 -2207.3023 - 200 0.02 0.029045634 -24.88579 66.573223 -12211.306 -2207.9613 - 210 0.021 0.027029857 -25.659817 63.791041 -12500.812 -2208.6115 - 220 0.022 0.025077742 -26.415541 61.079413 -12787.018 -2209.2498 - 230 0.023 0.023198048 -27.153652 58.469604 -13068.277 -2209.8722 - 240 0.024 0.02140599 -27.875313 55.992687 -13343.621 -2210.4756 - 250 0.025 0.019720922 -28.581973 53.678031 -13613.86 -2211.0588 - 260 0.026 0.018162738 -29.275283 51.552191 -13882.15 -2211.6232 - 270 0.027 0.016748514 -29.956802 49.638467 -14153.137 -2212.1718 - 280 0.028 0.01549075 -30.628043 47.957071 -14432.246 -2212.7087 - 290 0.029 0.014397611 -31.290177 46.525552 -14724.005 -2213.2371 - 300 0.03 0.013474315 -31.943984 45.359085 -15031.315 -2213.759 - 310 0.031 0.012723957 -32.589853 44.47023 -15355.595 -2214.275 - 320 0.032 0.012146358 -33.227585 43.868153 -15696.845 -2214.7851 - 330 0.033 0.011734827 -33.856656 43.557623 -16054.887 -2215.289 - 340 0.034 0.011472508 -34.476313 43.538346 -16429.77 -2215.7871 - 350 0.035 0.011330772 -35.085716 43.805034 -16821.627 -2216.2802 - 360 0.036 0.011271169 -35.684147 44.348312 -17230.21 -2216.7687 - 370 0.037 0.01125027 -36.271215 45.156046 -17654.485 -2217.2524 - 380 0.038 0.011225354 -36.847053 46.214576 -18092.623 -2217.7301 - 390 0.039 0.011159026 -37.412284 47.509345 -18542.156 -2218.2003 - 400 0.04 0.011022073 -37.967916 49.024843 -19000.554 -2218.6614 - 410 0.041 0.01079477 -38.515123 50.744046 -19465.713 -2219.1128 - 420 0.042 0.010467095 -39.054921 52.647653 -19935.873 -2219.5544 - 430 0.043 0.010038219 -39.588034 54.713405 -20409.666 -2219.9869 - 440 0.044 0.0095155267 -40.114703 56.915658 -20885.556 -2220.4109 - 450 0.045 0.0089134996 -40.634722 59.225397 -21361.621 -2220.8268 - 460 0.046 0.0082528918 -41.147681 61.610799 -21835.762 -2221.2347 - 470 0.047 0.0075606723 -41.653088 64.038349 -22305.687 -2221.6343 - 480 0.048 0.0068707613 -42.150486 66.474377 -22768.948 -2222.0253 - 490 0.049 0.0062249854 -42.639704 68.886721 -23223.418 -2222.4076 - 500 0.05 0.0056723593 -43.120772 71.24617 -23667.077 -2222.7814 - 510 0.051 0.00526312 -43.59404 73.527392 -24098.459 -2223.147 - 520 0.052 0.0050342241 -44.059917 75.709206 -24516.163 -2223.5051 - 530 0.053 0.0049906301 -44.518898 77.774314 -24919.192 -2223.8564 - 540 0.054 0.0050976586 -44.971364 79.708763 -25306.611 -2224.2014 - 550 0.055 0.0052941974 -45.417577 81.501347 -25677.67 -2224.5405 - 560 0.056 0.0055157717 -45.857628 83.143173 -26031.673 -2224.8736 - 570 0.057 0.0057113414 -46.291426 84.627457 -26367.904 -2225.2003 - 580 0.058 0.0058493207 -46.718709 85.949497 -26685.6 -2225.52 - 590 0.059 0.0059162201 -47.139052 87.10679 -26984.124 -2225.8316 - 600 0.06 0.0059118584 -47.551892 88.099176 -27263.145 -2226.1347 - 610 0.061 0.005843747 -47.956571 88.928929 -27522.773 -2226.4287 - 620 0.062 0.0057222223 -48.352422 89.600763 -27763.549 -2226.7139 - 630 0.063 0.0055570967 -48.738876 90.12173 -27986.321 -2226.9905 - 640 0.064 0.0053558993 -49.115723 90.501081 -28192.238 -2227.2593 - 650 0.065 0.0051233209 -49.483122 90.750056 -28382.3 -2227.5205 - 660 0.066 0.0048614512 -49.841791 90.881635 -28557.623 -2227.7746 - 670 0.067 0.0045706003 -50.192974 90.910245 -28719.422 -2228.0219 - 680 0.068 0.0042506564 -50.538196 90.851397 -28868.809 -2228.2627 - 690 0.069 0.0039028575 -50.879364 90.721317 -29007.619 -2228.4973 - 700 0.07 0.0035319814 -51.218193 90.536521 -29137.623 -2228.7265 - 710 0.071 0.0031491486 -51.556251 90.313501 -29261.193 -2228.9511 - 720 0.072 0.0027758205 -51.894643 90.068503 -29380.924 -2229.1724 - 730 0.073 0.002449449 -52.233987 89.817462 -29499.606 -2229.3917 - 740 0.074 0.0022276613 -52.574465 89.57612 -29620.196 -2229.6103 - 750 0.075 0.0021767124 -52.915641 89.360246 -29744.882 -2229.829 - 760 0.076 0.0023310362 -53.256843 89.185838 -29875.573 -2230.0485 - 770 0.077 0.0026637349 -53.597197 89.069228 -30013.477 -2230.2685 - 780 0.078 0.0031129938 -53.93565 89.026943 -30158.812 -2230.4882 - 790 0.079 0.0036204667 -54.271339 89.075322 -30311.602 -2230.7066 - 800 0.08 0.0041448552 -54.603455 89.229912 -30471.244 -2230.9226 - 810 0.081 0.0046613106 -54.931421 89.504766 -30636.938 -2231.1352 - 820 0.082 0.0051580947 -55.255056 89.911726 -30808.087 -2231.3434 - 830 0.083 0.0056329652 -55.574491 90.459766 -30984.153 -2231.5469 - 840 0.084 0.0060893356 -55.890024 91.154456 -31164.372 -2231.7452 - 850 0.085 0.0065324419 -56.202052 91.997528 -31347.792 -2231.9379 - 860 0.086 0.0069661977 -56.511206 92.986622 -31533.977 -2232.1249 - 870 0.087 0.0073913051 -56.817814 94.115192 -31721.92 -2232.306 - 880 0.088 0.0078048547 -57.122061 95.372548 -31910.795 -2232.4809 - 890 0.089 0.008201165 -57.423984 96.744135 -32100.108 -2232.65 - 900 0.09 0.0085732702 -57.723377 98.212046 -32289.532 -2232.8136 - 910 0.091 0.0089144724 -58.019938 99.755667 -32479.154 -2232.9728 - 920 0.092 0.0092194916 -58.313266 101.35254 -32669.227 -2233.1285 - 930 0.093 0.0094849872 -58.602956 102.97932 -32860.091 -2233.2822 - 940 0.094 0.0097093572 -58.888668 104.61271 -33051.981 -2233.4348 - 950 0.095 0.0098920175 -59.169925 106.23045 -33244.279 -2233.5871 - 960 0.096 0.01003244 -59.44662 107.81212 -33436.562 -2233.7396 - 970 0.097 0.010129313 -59.718668 109.33976 -33627.714 -2233.8925 - 980 0.098 0.010180127 -59.986126 110.79823 -33816.218 -2234.0455 - 990 0.099 0.010181304 -60.24929 112.17528 -34000.522 -2234.1984 - 1000 0.1 0.01012881 -60.508632 113.46137 -34179.052 -2234.3508 -Loop time of 2.93788 on 4 procs for 1000 steps with 500 atoms - -Performance: 2.941 ns/day, 8.161 hours/ns, 340.381 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 | 0.72349 | 0.73783 | 0.7554 | 1.3 | 25.11 -Neigh | 0.00353 | 0.0036981 | 0.0038559 | 0.2 | 0.13 -Comm | 0.12285 | 0.14476 | 0.16041 | 3.6 | 4.93 -Output | 0.0046515 | 0.0047909 | 0.0050418 | 0.2 | 0.16 -Modify | 2.0407 | 2.0439 | 2.0482 | 0.2 | 69.57 -Other | | 0.00288 | | | 0.10 - -Nlocal: 125 ave 136 max 119 min -Histogram: 1 1 1 0 0 0 0 0 0 1 -Nghost: 1324 ave 1331 max 1310 min -Histogram: 1 0 0 0 0 0 0 0 2 1 -Neighs: 6897.25 ave 7552 max 6604 min -Histogram: 2 1 0 0 0 0 0 0 0 1 -FullNghs: 13794.5 ave 15117 max 13164 min -Histogram: 2 0 1 0 0 0 0 0 0 1 - -Total # of neighbors = 55178 -Ave neighs/atom = 110.356 -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/cobalt_hcp/log.30Mar20.spin.cobalt_hcp.g++.1 b/examples/SPIN/cobalt_hcp/log.30Mar20.spin.cobalt_hcp.g++.1 new file mode 100644 index 0000000000..3f5cb0e893 --- /dev/null +++ b/examples/SPIN/cobalt_hcp/log.30Mar20.spin.cobalt_hcp.g++.1 @@ -0,0 +1,138 @@ +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 new file mode 100644 index 0000000000..541a5215ab --- /dev/null +++ b/examples/SPIN/cobalt_hcp/log.30Mar20.spin.cobalt_hcp.g++.4 @@ -0,0 +1,138 @@ +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.19Nov19.spin.iron_dipole_cut.g++.1 b/examples/SPIN/dipole_spin/log.30Mar20.spin.iron_dipole_cut.g++.1 similarity index 83% rename from examples/SPIN/dipole_spin/log.19Nov19.spin.iron_dipole_cut.g++.1 rename to examples/SPIN/dipole_spin/log.30Mar20.spin.iron_dipole_cut.g++.1 index c2af23d167..824ce6fc64 100644 --- a/examples/SPIN/dipole_spin/log.19Nov19.spin.iron_dipole_cut.g++.1 +++ b/examples/SPIN/dipole_spin/log.30Mar20.spin.iron_dipole_cut.g++.1 @@ -1,4 +1,4 @@ -LAMMPS (30 Oct 2019) +LAMMPS (18 Feb 2020) # bcc iron in a 3d periodic box clear @@ -19,7 +19,7 @@ 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 = 0.000741005 secs + create_atoms CPU = 0.00202107 secs # setting mass, mag. moments, and interactions for bcc iron @@ -88,23 +88,23 @@ 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 1.0737264e-35 -768.37511 -15175.868 -15131.207 - 50 0.005 -1 -2.7722752e-10 -2.1828666e-10 1 6.8846921e-09 -768.35793 -15174.244 -15131.215 - 100 0.01 -1 -2.0983066e-09 -1.7330951e-09 1 1.0038885e-08 -768.30868 -15169.656 -15131.24 -Loop time of 7.86359 on 1 procs for 100 steps with 3456 atoms + 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 -Performance: 0.110 ns/day, 218.433 hours/ns, 12.717 timesteps/s +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 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- -Pair | 3.6134 | 3.6134 | 3.6134 | 0.0 | 45.95 +Pair | 3.5657 | 3.5657 | 3.5657 | 0.0 | 45.84 Neigh | 0 | 0 | 0 | 0.0 | 0.00 -Comm | 0.014062 | 0.014062 | 0.014062 | 0.0 | 0.18 -Output | 0.006057 | 0.006057 | 0.006057 | 0.0 | 0.08 -Modify | 4.226 | 4.226 | 4.226 | 0.0 | 53.74 -Other | | 0.004064 | | | 0.05 +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 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.19Nov19.spin.iron_dipole_cut.g++.4 b/examples/SPIN/dipole_spin/log.30Mar20.spin.iron_dipole_cut.g++.4 similarity index 82% rename from examples/SPIN/dipole_spin/log.19Nov19.spin.iron_dipole_cut.g++.4 rename to examples/SPIN/dipole_spin/log.30Mar20.spin.iron_dipole_cut.g++.4 index 1f8157bb29..858504d4f1 100644 --- a/examples/SPIN/dipole_spin/log.19Nov19.spin.iron_dipole_cut.g++.4 +++ b/examples/SPIN/dipole_spin/log.30Mar20.spin.iron_dipole_cut.g++.4 @@ -1,4 +1,4 @@ -LAMMPS (30 Oct 2019) +LAMMPS (18 Feb 2020) # bcc iron in a 3d periodic box clear @@ -19,7 +19,7 @@ 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 = 0.00090003 secs + create_atoms CPU = 0.00133705 secs # setting mass, mag. moments, and interactions for bcc iron @@ -88,23 +88,23 @@ 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 1.0737264e-35 -768.37511 -15560.055 -15515.394 - 50 0.005 -1 9.6204015e-11 -3.3767807e-10 1 6.6905249e-09 -768.35767 -15558.438 -15515.394 - 100 0.01 -1 7.8881609e-10 -2.7017321e-09 1 9.8111281e-09 -768.30769 -15553.868 -15515.394 -Loop time of 2.29116 on 4 procs for 100 steps with 3456 atoms + 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 -Performance: 0.377 ns/day, 63.643 hours/ns, 43.646 timesteps/s -99.9% CPU use with 4 MPI tasks x no OpenMP threads +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 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- -Pair | 0.92259 | 0.92963 | 0.93393 | 0.4 | 40.57 +Pair | 0.92255 | 0.92511 | 0.92921 | 0.3 | 40.48 Neigh | 0 | 0 | 0 | 0.0 | 0.00 -Comm | 0.02284 | 0.027597 | 0.035185 | 2.8 | 1.20 -Output | 0.0018489 | 0.0018544 | 0.0018642 | 0.0 | 0.08 -Modify | 1.3296 | 1.3303 | 1.3308 | 0.0 | 58.06 -Other | | 0.001818 | | | 0.08 +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 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.19Nov19.spin.iron_dipole_ewald.g++.1 b/examples/SPIN/dipole_spin/log.30Mar20.spin.iron_dipole_ewald.g++.1 similarity index 80% rename from examples/SPIN/dipole_spin/log.19Nov19.spin.iron_dipole_ewald.g++.1 rename to examples/SPIN/dipole_spin/log.30Mar20.spin.iron_dipole_ewald.g++.1 index 9a38445af5..8be05871aa 100644 --- a/examples/SPIN/dipole_spin/log.19Nov19.spin.iron_dipole_ewald.g++.1 +++ b/examples/SPIN/dipole_spin/log.30Mar20.spin.iron_dipole_ewald.g++.1 @@ -1,4 +1,4 @@ -LAMMPS (30 Oct 2019) +LAMMPS (18 Feb 2020) # bcc iron in a 3d periodic box clear @@ -19,7 +19,7 @@ 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 = 0.00166988 secs + create_atoms CPU = 0.00196004 secs # setting mass, mag. moments, and interactions for bcc iron @@ -67,10 +67,10 @@ dump 1 all custom 100 dump_iron.lammpstrj type x y z c_outsp[1] c_outsp[2] c_o run 100 EwaldDipoleSpin initialization ... - using 12-bit tables for long-range coulomb (../kspace.cpp:323) + using 12-bit tables for long-range coulomb (../kspace.cpp:332) G vector (1/distance) = 0.324623 - estimated absolute RMS force accuracy = 9.55526e-84 - estimated relative force accuracy = 6.63576e-85 + estimated absolute RMS force accuracy = 7.95231e-79 + estimated relative force accuracy = 5.52258e-80 KSpace vectors: actual max1d max3d = 2084 10 4630 kxmax kymax kzmax = 10 10 10 Neighbor list info ... @@ -97,24 +97,24 @@ 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 2.5872886e-37 -767.88567 -15175.39 -15130.729 - 50 0.005 -1 4.3660916e-09 -2.1918692e-09 1 5.3480999e-10 -767.86847 -15173.766 -15130.738 - 100 0.01 -1 9.9854966e-09 -4.2823677e-09 1 2.3267629e-09 -767.81917 -15169.178 -15130.762 -Loop time of 24.9345 on 1 procs for 100 steps with 3456 atoms + 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 -Performance: 0.035 ns/day, 692.624 hours/ns, 4.011 timesteps/s +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 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- -Pair | 4.8022 | 4.8022 | 4.8022 | 0.0 | 19.26 -Kspace | 10.337 | 10.337 | 10.337 | 0.0 | 41.46 +Pair | 4.8287 | 4.8287 | 4.8287 | 0.0 | 19.30 +Kspace | 10.312 | 10.312 | 10.312 | 0.0 | 41.22 Neigh | 0 | 0 | 0 | 0.0 | 0.00 -Comm | 0.013856 | 0.013856 | 0.013856 | 0.0 | 0.06 -Output | 0.007138 | 0.007138 | 0.007138 | 0.0 | 0.03 -Modify | 9.7705 | 9.7705 | 9.7705 | 0.0 | 39.18 -Other | | 0.004077 | | | 0.02 +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 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.19Nov19.spin.iron_dipole_ewald.g++.4 b/examples/SPIN/dipole_spin/log.30Mar20.spin.iron_dipole_ewald.g++.4 similarity index 80% rename from examples/SPIN/dipole_spin/log.19Nov19.spin.iron_dipole_ewald.g++.4 rename to examples/SPIN/dipole_spin/log.30Mar20.spin.iron_dipole_ewald.g++.4 index 306799f576..391f68e5ce 100644 --- a/examples/SPIN/dipole_spin/log.19Nov19.spin.iron_dipole_ewald.g++.4 +++ b/examples/SPIN/dipole_spin/log.30Mar20.spin.iron_dipole_ewald.g++.4 @@ -1,4 +1,4 @@ -LAMMPS (30 Oct 2019) +LAMMPS (18 Feb 2020) # bcc iron in a 3d periodic box clear @@ -19,7 +19,7 @@ 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 = 0.00088191 secs + create_atoms CPU = 0.000954151 secs # setting mass, mag. moments, and interactions for bcc iron @@ -67,10 +67,10 @@ dump 1 all custom 100 dump_iron.lammpstrj type x y z c_outsp[1] c_outsp[2] c_o run 100 EwaldDipoleSpin initialization ... - using 12-bit tables for long-range coulomb (../kspace.cpp:323) + using 12-bit tables for long-range coulomb (../kspace.cpp:332) G vector (1/distance) = 0.324623 - estimated absolute RMS force accuracy = 9.29828e-84 - estimated relative force accuracy = 6.4573e-85 + estimated absolute RMS force accuracy = 0 + estimated relative force accuracy = 0 KSpace vectors: actual max1d max3d = 2084 10 4630 kxmax kymax kzmax = 10 10 10 Neighbor list info ... @@ -97,24 +97,24 @@ 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 3.5107565e-37 -767.88567 -15559.577 -15514.916 - 50 0.005 -1 4.3196063e-09 -2.1966927e-09 1 5.1719577e-10 -767.86822 -15557.96 -15514.916 - 100 0.01 -1 9.7636593e-09 -4.3236953e-09 1 2.2443181e-09 -767.81819 -15553.39 -15514.916 -Loop time of 6.80139 on 4 procs for 100 steps with 3456 atoms + 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 -Performance: 0.127 ns/day, 188.927 hours/ns, 14.703 timesteps/s +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 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- -Pair | 1.248 | 1.2649 | 1.2816 | 1.1 | 18.60 -Kspace | 2.523 | 2.5743 | 2.6505 | 3.0 | 37.85 +Pair | 1.2385 | 1.252 | 1.279 | 1.4 | 18.84 +Kspace | 2.5335 | 2.5456 | 2.5582 | 0.6 | 38.30 Neigh | 0 | 0 | 0 | 0.0 | 0.00 -Comm | 0.029461 | 0.087268 | 0.13754 | 13.0 | 1.28 -Output | 0.0018618 | 0.001869 | 0.0018811 | 0.0 | 0.03 -Modify | 2.8692 | 2.8709 | 2.8741 | 0.1 | 42.21 -Other | | 0.002119 | | | 0.03 +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 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.19Nov19.spin.iron_dipole_pppm.g++.1 b/examples/SPIN/dipole_spin/log.30Mar20.spin.iron_dipole_pppm.g++.1 similarity index 82% rename from examples/SPIN/dipole_spin/log.19Nov19.spin.iron_dipole_pppm.g++.1 rename to examples/SPIN/dipole_spin/log.30Mar20.spin.iron_dipole_pppm.g++.1 index b0e87d786d..0e70fe617a 100644 --- a/examples/SPIN/dipole_spin/log.19Nov19.spin.iron_dipole_pppm.g++.1 +++ b/examples/SPIN/dipole_spin/log.30Mar20.spin.iron_dipole_pppm.g++.1 @@ -1,4 +1,4 @@ -LAMMPS (30 Oct 2019) +LAMMPS (18 Feb 2020) # bcc iron in a 3d periodic box clear @@ -19,7 +19,7 @@ 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 = 0.00166583 secs + create_atoms CPU = 0.00161791 secs # setting mass, mag. moments, and interactions for bcc iron @@ -99,24 +99,24 @@ 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 3.7996771e-37 -767.89759 -15175.402 -15130.741 - 50 0.005 -1 3.6585337e-09 -1.9445403e-09 1 5.1405121e-10 -767.88039 -15173.779 -15130.75 - 100 0.01 -1 7.3585728e-09 -3.8640878e-09 1 2.0194927e-09 -767.83109 -15169.191 -15130.774 -Loop time of 15.3615 on 1 procs for 100 steps with 3456 atoms + 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 -Performance: 0.056 ns/day, 426.709 hours/ns, 6.510 timesteps/s -99.9% CPU use with 1 MPI tasks x no OpenMP threads +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 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- -Pair | 4.8418 | 4.8418 | 4.8418 | 0.0 | 31.52 -Kspace | 0.66626 | 0.66626 | 0.66626 | 0.0 | 4.34 +Pair | 4.8225 | 4.8225 | 4.8225 | 0.0 | 31.38 +Kspace | 0.67714 | 0.67714 | 0.67714 | 0.0 | 4.41 Neigh | 0 | 0 | 0 | 0.0 | 0.00 -Comm | 0.014248 | 0.014248 | 0.014248 | 0.0 | 0.09 -Output | 0.0064788 | 0.0064788 | 0.0064788 | 0.0 | 0.04 -Modify | 9.8279 | 9.8279 | 9.8279 | 0.0 | 63.98 -Other | | 0.00478 | | | 0.03 +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 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.19Nov19.spin.iron_dipole_pppm.g++.4 b/examples/SPIN/dipole_spin/log.30Mar20.spin.iron_dipole_pppm.g++.4 similarity index 83% rename from examples/SPIN/dipole_spin/log.19Nov19.spin.iron_dipole_pppm.g++.4 rename to examples/SPIN/dipole_spin/log.30Mar20.spin.iron_dipole_pppm.g++.4 index 4fbd0eb52b..6569b5784d 100644 --- a/examples/SPIN/dipole_spin/log.19Nov19.spin.iron_dipole_pppm.g++.4 +++ b/examples/SPIN/dipole_spin/log.30Mar20.spin.iron_dipole_pppm.g++.4 @@ -1,4 +1,4 @@ -LAMMPS (30 Oct 2019) +LAMMPS (18 Feb 2020) # bcc iron in a 3d periodic box clear @@ -19,7 +19,7 @@ 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 = 0.00123286 secs + create_atoms CPU = 0.000971079 secs # setting mass, mag. moments, and interactions for bcc iron @@ -99,24 +99,24 @@ 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 2.3173191e-37 -767.89759 -15559.59 -15514.929 - 50 0.005 -1 3.6593054e-09 -1.9379563e-09 1 4.9747018e-10 -767.88014 -15557.972 -15514.929 - 100 0.01 -1 7.3731919e-09 -3.8151563e-09 1 1.9544299e-09 -767.8301 -15553.402 -15514.929 -Loop time of 4.4084 on 4 procs for 100 steps with 3456 atoms + 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 -Performance: 0.196 ns/day, 122.455 hours/ns, 22.684 timesteps/s +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 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- -Pair | 1.2326 | 1.2513 | 1.2693 | 1.3 | 28.38 -Kspace | 0.22823 | 0.24585 | 0.26385 | 2.8 | 5.58 +Pair | 1.2363 | 1.2472 | 1.2582 | 0.7 | 29.23 +Kspace | 0.21574 | 0.2267 | 0.23779 | 1.6 | 5.31 Neigh | 0 | 0 | 0 | 0.0 | 0.00 -Comm | 0.025352 | 0.028409 | 0.032299 | 1.6 | 0.64 -Output | 0.001868 | 0.0018761 | 0.0018861 | 0.0 | 0.04 -Modify | 2.8753 | 2.8788 | 2.8818 | 0.1 | 65.30 -Other | | 0.002175 | | | 0.05 +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 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.19Nov19.spin.iron.g++.1 b/examples/SPIN/iron/log.19Nov19.spin.iron.g++.1 deleted file mode 100644 index cbc749a1f7..0000000000 --- a/examples/SPIN/iron/log.19Nov19.spin.iron.g++.1 +++ /dev/null @@ -1,136 +0,0 @@ -LAMMPS (30 Oct 2019) -# 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 = 0.000422955 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 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 -0.85791269 3.2186929 -1070.429 394.43342 -1067.2103 - 50 0.005 0.076456974 4658.383 96.663685 -0.86504718 3.1111957 -1070.3179 709.50826 -1067.2067 - 100 0.01 0.076456983 4744.1872 86.965803 -0.88035771 2.7990619 -1069.9981 1466.6938 -1067.1991 - 150 0.015 0.076456973 4794.5283 72.421197 -0.8996913 2.3309324 -1069.5203 2534.3867 -1067.1894 - 200 0.02 0.076456944 4707.6548 55.633188 -0.921682 1.7905973 -1068.969 3732.183 -1067.1784 - 250 0.025 0.076456953 4439.4697 39.802206 -0.94649004 1.2810649 -1068.447 4831.5559 -1067.166 - 300 0.03 0.076457027 4101.6694 27.882295 -0.97253854 0.8974133 -1068.0504 5612.0928 -1067.153 - 350 0.035 0.076457103 3860.1545 21.776538 -0.99708692 0.70089477 -1067.8416 5906.3057 -1067.1407 - 400 0.04 0.076457117 3765.5341 21.857102 -1.0190244 0.70348778 -1067.8332 5682.0053 -1067.1297 - 450 0.045 0.076457072 3739.9037 26.959407 -1.0389343 0.86770942 -1067.9875 5066.5077 -1067.1198 - 500 0.05 0.076457001 3730.8342 34.92521 -1.0582008 1.124095 -1068.2342 4279.2424 -1067.1101 - 550 0.055 0.076456962 3698.0556 43.405912 -1.0785156 1.397053 -1068.497 3533.4153 -1067.1 - 600 0.06 0.076456997 3560.947 50.544844 -1.102048 1.626825 -1068.715 2975.8479 -1067.0882 - 650 0.065 0.076457079 3341.7402 55.261218 -1.1296588 1.7786252 -1068.853 2683.3023 -1067.0744 - 700 0.07 0.076457136 3156.8448 57.25083 -1.1595102 1.8426624 -1068.9021 2640.5967 -1067.0595 - 750 0.075 0.076457132 3099.5181 56.934336 -1.1893875 1.8324758 -1068.877 2778.3261 -1067.0445 - 800 0.08 0.076457116 3132.9985 55.266343 -1.2181223 1.7787901 -1068.809 3020.1175 -1067.0302 - 850 0.085 0.076457116 3163.2943 53.376453 -1.2443326 1.7179626 -1068.735 3287.9042 -1067.0171 - 900 0.09 0.076457121 3168.063 52.279557 -1.2676425 1.6826581 -1068.6881 3504.7334 -1067.0054 - 950 0.095 0.076457122 3144.2102 52.667743 -1.2902335 1.6951522 -1068.6893 3622.1382 -1066.9941 - 1000 0.1 0.076457135 3061.0811 54.684094 -1.314147 1.76005 -1068.7422 3625.2935 -1066.9822 -Loop time of 1.6779 on 1 procs for 1000 steps with 250 atoms - -Performance: 5.149 ns/day, 4.661 hours/ns, 595.982 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 | 0.78285 | 0.78285 | 0.78285 | 0.0 | 46.66 -Neigh | 0.004487 | 0.004487 | 0.004487 | 0.0 | 0.27 -Comm | 0.022926 | 0.022926 | 0.022926 | 0.0 | 1.37 -Output | 0.003927 | 0.003927 | 0.003927 | 0.0 | 0.23 -Modify | 0.86033 | 0.86033 | 0.86033 | 0.0 | 51.27 -Other | | 0.003381 | | | 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++.1 b/examples/SPIN/iron/log.30Mar20.spin.iron.g++.1 new file mode 100644 index 0000000000..40d2dcab23 --- /dev/null +++ b/examples/SPIN/iron/log.30Mar20.spin.iron.g++.1 @@ -0,0 +1,137 @@ +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.19Nov19.spin.iron.g++.4 b/examples/SPIN/iron/log.30Mar20.spin.iron.g++.4 similarity index 68% rename from examples/SPIN/iron/log.19Nov19.spin.iron.g++.4 rename to examples/SPIN/iron/log.30Mar20.spin.iron.g++.4 index a5cc9d7f0b..57c9282f07 100644 --- a/examples/SPIN/iron/log.19Nov19.spin.iron.g++.4 +++ b/examples/SPIN/iron/log.30Mar20.spin.iron.g++.4 @@ -1,4 +1,4 @@ -LAMMPS (30 Oct 2019) +LAMMPS (18 Feb 2020) # bcc iron in a 3d periodic box clear @@ -19,7 +19,7 @@ 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 = 0.000705957 secs + create_atoms CPU = 0.000764847 secs # setting mass, mag. moments, and interactions for bcc iron @@ -38,6 +38,7 @@ 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 @@ -81,41 +82,41 @@ Neighbor list info ... 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 -0.85791269 3.2186929 -1070.8579 394.43342 -1067.6392 - 50 0.005 0.076456995 4701.2004 96.298333 -0.85659448 3.0994366 -1070.7387 714.37866 -1067.6392 - 100 0.01 0.076457028 4794.5923 86.330828 -0.87003341 2.7786247 -1070.4179 1484.2951 -1067.6392 - 150 0.015 0.076457074 4836.9634 71.603402 -0.89006992 2.3046111 -1069.9438 2551.9258 -1067.6392 - 200 0.02 0.076457106 4754.5574 54.648817 -0.91124541 1.7589146 -1069.3981 3731.1494 -1067.6392 - 250 0.025 0.076457128 4502.135 38.599515 -0.93187522 1.2423553 -1068.8816 4804.619 -1067.6392 - 300 0.03 0.076457157 4176.7186 26.383018 -0.95082226 0.8491579 -1068.4884 5563.3287 -1067.6392 - 350 0.035 0.076457207 3955.5658 20.01039 -0.96826468 0.64404992 -1068.2833 5839.6479 -1067.6392 - 400 0.04 0.076457243 3887.9746 20.097682 -0.98706373 0.64685949 -1068.2861 5601.1255 -1067.6392 - 450 0.045 0.076457231 3868.5613 25.687511 -1.0095684 0.82677249 -1068.466 4974.0031 -1067.6392 - 500 0.05 0.076457204 3838.4905 34.604697 -1.0349855 1.113779 -1068.753 4157.1837 -1067.6392 - 550 0.055 0.076457196 3775.1404 44.251809 -1.0609123 1.4242788 -1069.0635 3357.1 -1067.6392 - 600 0.06 0.076457188 3604.8828 52.475202 -1.0880854 1.6889551 -1069.3282 2752.0424 -1067.6392 - 650 0.065 0.07645718 3345.5894 57.926479 -1.1179657 1.8644087 -1069.5036 2467.7403 -1067.6392 - 700 0.07 0.076457185 3138.2001 60.030548 -1.1469999 1.9321298 -1069.5714 2510.1752 -1067.6392 - 750 0.075 0.07645719 3074.9626 59.122504 -1.1721939 1.9029037 -1069.5421 2788.7489 -1067.6392 - 800 0.08 0.076457195 3103.5294 56.349146 -1.1949365 1.813641 -1069.4529 3192.5158 -1067.6392 - 850 0.085 0.076457199 3164.2317 53.154464 -1.2164642 1.7108177 -1069.35 3602.931 -1067.6392 - 900 0.09 0.076457199 3228.1358 50.837416 -1.2366018 1.6362417 -1069.2755 3917.0758 -1067.6392 - 950 0.095 0.076457222 3247.5532 50.234549 -1.2539657 1.6168379 -1069.2561 4059.9275 -1067.6392 - 1000 0.1 0.076457266 3208.3875 51.592727 -1.2671834 1.6605519 -1069.2998 4001.4995 -1067.6392 -Loop time of 1.47769 on 4 procs for 1000 steps with 250 atoms + 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: 5.847 ns/day, 4.105 hours/ns, 676.731 timesteps/s -100.0% CPU use with 4 MPI tasks x no OpenMP threads +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 | 0.21791 | 0.22724 | 0.23568 | 1.4 | 15.38 -Neigh | 0.001137 | 0.0011771 | 0.0012221 | 0.1 | 0.08 -Comm | 0.066727 | 0.074288 | 0.083826 | 2.3 | 5.03 -Output | 0.0017431 | 0.0017657 | 0.0018256 | 0.1 | 0.12 -Modify | 1.1707 | 1.1718 | 1.1725 | 0.1 | 79.30 -Other | | 0.001427 | | | 0.10 +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 diff --git a/examples/SPIN/iron/log.19Nov19.spin.iron_cubic.g++.1 b/examples/SPIN/iron/log.30Mar20.spin.iron_cubic.g++.1 similarity index 70% rename from examples/SPIN/iron/log.19Nov19.spin.iron_cubic.g++.1 rename to examples/SPIN/iron/log.30Mar20.spin.iron_cubic.g++.1 index 22957c8498..d3389fed5a 100644 --- a/examples/SPIN/iron/log.19Nov19.spin.iron_cubic.g++.1 +++ b/examples/SPIN/iron/log.30Mar20.spin.iron_cubic.g++.1 @@ -1,4 +1,4 @@ -LAMMPS (30 Oct 2019) +LAMMPS (18 Feb 2020) # bcc iron in a 3d periodic box clear @@ -19,7 +19,7 @@ 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 = 0.00101709 secs + create_atoms CPU = 0.000488997 secs # setting mass, mag. moments, and interactions for bcc iron @@ -81,41 +81,41 @@ 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 -1097.7914 -1094.5727 - 50 0.005 -1 0 0 1 0 -55.581417 -1097.6764 -1094.5733 - 100 0.01 -1 0 0 1 0 -55.577759 -1097.35 -1094.5751 - 150 0.015 -1 0 0 1 0 -55.57219 -1096.8677 -1094.5779 - 200 0.02 -1 0 0 1 0 -55.565438 -1096.3163 -1094.5813 - 250 0.025 -1 0 0 1 0 -55.558379 -1095.7987 -1094.5848 - 300 0.03 -1 0 0 1 0 -55.551886 -1095.4103 -1094.5881 - 350 0.035 -1 0 0 1 0 -55.546675 -1095.2124 -1094.5907 - 400 0.04 -1 0 0 1 0 -55.543187 -1095.2153 -1094.5924 - 450 0.045 -1 0 0 1 0 -55.54154 -1095.379 -1094.5932 - 500 0.05 -1 0 0 1 0 -55.541574 -1095.633 -1094.5932 - 550 0.055 -1 0 0 1 0 -55.542941 -1095.9006 -1094.5925 - 600 0.06 -1 0 0 1 0 -55.545209 -1096.1205 -1094.5914 - 650 0.065 -1 0 0 1 0 -55.547951 -1096.2575 -1094.59 - 700 0.07 -1 0 0 1 0 -55.550801 -1096.3044 -1094.5886 - 750 0.075 -1 0 0 1 0 -55.553483 -1096.2778 -1094.5873 - 800 0.08 -1 0 0 1 0 -55.555816 -1096.2098 -1094.5861 - 850 0.085 -1 0 0 1 0 -55.557706 -1096.1372 -1094.5852 - 900 0.09 -1 0 0 1 0 -55.55913 -1096.0919 -1094.5844 - 950 0.095 -1 0 0 1 0 -55.560111 -1096.0925 -1094.584 - 1000 0.1 -1 0 0 1 0 -55.560705 -1096.1411 -1094.5837 -Loop time of 1.74825 on 1 procs for 1000 steps with 250 atoms + 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 -Performance: 4.942 ns/day, 4.856 hours/ns, 571.999 timesteps/s +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 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- -Pair | 0.80384 | 0.80384 | 0.80384 | 0.0 | 45.98 -Neigh | 0.004528 | 0.004528 | 0.004528 | 0.0 | 0.26 -Comm | 0.022954 | 0.022954 | 0.022954 | 0.0 | 1.31 -Output | 0.0034568 | 0.0034568 | 0.0034568 | 0.0 | 0.20 -Modify | 0.91007 | 0.91007 | 0.91007 | 0.0 | 52.06 -Other | | 0.003404 | | | 0.19 +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 Nlocal: 250 ave 250 max 250 min Histogram: 1 0 0 0 0 0 0 0 0 0 diff --git a/examples/SPIN/iron/log.19Nov19.spin.iron_cubic.g++.4 b/examples/SPIN/iron/log.30Mar20.spin.iron_cubic.g++.4 similarity index 90% rename from examples/SPIN/iron/log.19Nov19.spin.iron_cubic.g++.4 rename to examples/SPIN/iron/log.30Mar20.spin.iron_cubic.g++.4 index 60db1064e0..1363c81387 100644 --- a/examples/SPIN/iron/log.19Nov19.spin.iron_cubic.g++.4 +++ b/examples/SPIN/iron/log.30Mar20.spin.iron_cubic.g++.4 @@ -1,4 +1,4 @@ -LAMMPS (30 Oct 2019) +LAMMPS (18 Feb 2020) # bcc iron in a 3d periodic box clear @@ -19,7 +19,7 @@ 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 = 0.000651121 secs + create_atoms CPU = 0.00102901 secs # setting mass, mag. moments, and interactions for bcc iron @@ -102,20 +102,20 @@ Step Time v_magx v_magy v_magz v_magnorm v_tmag v_emag PotEng TotEng 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 1.5074 on 4 procs for 1000 steps with 250 atoms +Loop time of 1.49196 on 4 procs for 1000 steps with 250 atoms -Performance: 5.732 ns/day, 4.187 hours/ns, 663.393 timesteps/s -99.9% CPU use with 4 MPI tasks x no OpenMP threads +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 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- -Pair | 0.22156 | 0.23223 | 0.24219 | 1.5 | 15.41 -Neigh | 0.0011292 | 0.0011852 | 0.0012362 | 0.1 | 0.08 -Comm | 0.067507 | 0.076341 | 0.087237 | 2.6 | 5.06 -Output | 0.0015073 | 0.0015442 | 0.0015914 | 0.1 | 0.10 -Modify | 1.1934 | 1.1947 | 1.1955 | 0.1 | 79.25 -Other | | 0.001434 | | | 0.10 +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 Nlocal: 62.5 ave 66 max 60 min Histogram: 1 1 0 0 0 1 0 0 0 1 diff --git a/examples/SPIN/nickel/log.19Nov19.spin.nickel.g++.1 b/examples/SPIN/nickel/log.30Mar20.spin.nickel.g++.1 similarity index 52% rename from examples/SPIN/nickel/log.19Nov19.spin.nickel.g++.1 rename to examples/SPIN/nickel/log.30Mar20.spin.nickel.g++.1 index 7871d82ae9..66e5bee461 100644 --- a/examples/SPIN/nickel/log.19Nov19.spin.nickel.g++.1 +++ b/examples/SPIN/nickel/log.30Mar20.spin.nickel.g++.1 @@ -1,4 +1,4 @@ -LAMMPS (30 Oct 2019) +LAMMPS (18 Feb 2020) # fcc nickel in a 3d periodic box clear @@ -19,7 +19,7 @@ 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 = 0.000484943 secs + create_atoms CPU = 0.00049305 secs # setting mass, mag. moments, and interactions for cobalt @@ -38,6 +38,7 @@ 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 @@ -55,7 +56,7 @@ 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_emag temp v_tmag etotal +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 @@ -80,42 +81,42 @@ Neighbor list info ... 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 v_emag Temp v_tmag TotEng - 0 0 0.028733803 0.40997576 100.03408 -4775.0671 -2218.3068 - 50 0.005 0.028733807 0.070491717 101.47879 -28153.519 -2218.1371 - 100 0.01 0.028733815 -0.70937134 101.7311 2925.8177 -2217.7471 - 150 0.015 0.028733823 -1.853981 99.63039 1197.9339 -2217.1748 - 200 0.02 0.028733828 -3.2679239 94.850105 741.17431 -2216.4678 - 250 0.025 0.028733824 -4.863967 88.444584 550.36979 -2215.6698 - 300 0.03 0.028733807 -6.5763457 82.689581 449.78321 -2214.8136 - 350 0.035 0.028733783 -8.3489158 80.108798 384.32228 -2213.9273 - 400 0.04 0.028733763 -10.120216 82.374947 335.01545 -2213.0417 - 450 0.045 0.028733755 -11.828932 89.814597 296.88965 -2212.1873 - 500 0.05 0.028733762 -13.423712 101.39613 267.51686 -2211.39 - 550 0.055 0.028733783 -14.866724 115.07399 244.96012 -2210.6684 - 600 0.06 0.028733801 -16.135279 128.57849 229.33327 -2210.0342 - 650 0.065 0.028733804 -17.222838 140.22402 220.05718 -2209.4904 - 700 0.07 0.028733795 -18.154813 149.61295 212.95678 -2209.0244 - 750 0.075 0.028733781 -18.996903 157.5814 206.41327 -2208.6034 - 800 0.08 0.028733768 -19.804249 164.92075 203.88977 -2208.1997 - 850 0.085 0.028733752 -20.579151 171.67278 203.42363 -2207.8122 - 900 0.09 0.028733728 -21.294277 177.67238 199.84817 -2207.4547 - 950 0.095 0.028733715 -21.943945 183.2621 194.9614 -2207.1298 - 1000 0.1 0.02873374 -22.551277 188.99284 191.59796 -2206.8262 -Loop time of 4.30614 on 1 procs for 1000 steps with 500 atoms +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: 2.006 ns/day, 11.961 hours/ns, 232.227 timesteps/s +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 | 2.038 | 2.038 | 2.038 | 0.0 | 47.33 -Neigh | 0.01566 | 0.01566 | 0.01566 | 0.0 | 0.36 -Comm | 0.032802 | 0.032802 | 0.032802 | 0.0 | 0.76 -Output | 0.014146 | 0.014146 | 0.014146 | 0.0 | 0.33 -Modify | 2.2003 | 2.2003 | 2.2003 | 0.0 | 51.10 -Other | | 0.005288 | | | 0.12 +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 diff --git a/examples/SPIN/nickel/log.19Nov19.spin.nickel.g++.4 b/examples/SPIN/nickel/log.30Mar20.spin.nickel.g++.4 similarity index 51% rename from examples/SPIN/nickel/log.19Nov19.spin.nickel.g++.4 rename to examples/SPIN/nickel/log.30Mar20.spin.nickel.g++.4 index 638ab5e635..4c25816b7a 100644 --- a/examples/SPIN/nickel/log.19Nov19.spin.nickel.g++.4 +++ b/examples/SPIN/nickel/log.30Mar20.spin.nickel.g++.4 @@ -1,4 +1,4 @@ -LAMMPS (30 Oct 2019) +LAMMPS (18 Feb 2020) # fcc nickel in a 3d periodic box clear @@ -19,7 +19,7 @@ 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 = 0.000733852 secs + create_atoms CPU = 0.000828981 secs # setting mass, mag. moments, and interactions for cobalt @@ -38,6 +38,7 @@ 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 @@ -55,7 +56,7 @@ 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_emag temp v_tmag etotal +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 @@ -80,42 +81,42 @@ Neighbor list info ... 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 v_emag Temp v_tmag TotEng - 0 0 0.028733803 0.40997576 100.03408 -4775.0671 -2218.1018 - 50 0.005 0.028733805 0.25324083 98.741633 -7863.8744 -2218.1018 - 100 0.01 0.028733812 -0.37320751 97.073875 5622.1863 -2218.1018 - 150 0.015 0.028733819 -1.3971549 94.073447 1625.0258 -2218.1018 - 200 0.02 0.028733825 -2.7238372 89.419944 919.37601 -2218.1018 - 250 0.025 0.028733829 -4.2684428 84.07494 652.18375 -2218.1018 - 300 0.03 0.028733824 -5.9636712 80.06368 512.89077 -2218.1018 - 350 0.035 0.02873381 -7.7386326 79.366702 422.24864 -2218.1018 - 400 0.04 0.028733802 -9.5148059 83.052751 357.60379 -2218.1018 - 450 0.045 0.028733806 -11.234935 91.282747 310.87776 -2218.1018 - 500 0.05 0.02873381 -12.875184 103.49836 275.0224 -2218.1018 - 550 0.055 0.028733808 -14.413473 118.16526 247.85208 -2218.1018 - 600 0.06 0.028733803 -15.812466 132.83837 230.67903 -2218.1018 - 650 0.065 0.028733808 -17.061311 145.41049 222.19476 -2218.1018 - 700 0.07 0.028733818 -18.181903 154.83414 219.42933 -2218.1018 - 750 0.075 0.028733823 -19.176259 160.58645 218.45231 -2218.1018 - 800 0.08 0.028733825 -20.035157 163.02829 214.86596 -2218.1018 - 850 0.085 0.028733825 -20.806548 164.4197 209.86881 -2218.1018 - 900 0.09 0.028733829 -21.571419 167.8571 205.79849 -2218.1018 - 950 0.095 0.028733825 -22.365879 175.00875 201.33088 -2218.1018 - 1000 0.1 0.028733821 -23.133464 184.68305 195.52912 -2218.1018 -Loop time of 2.47211 on 4 procs for 1000 steps with 500 atoms +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: 3.495 ns/day, 6.867 hours/ns, 404.513 timesteps/s -99.9% CPU use with 4 MPI tasks x no OpenMP threads +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 | 0.5549 | 0.56708 | 0.58627 | 1.6 | 22.94 -Neigh | 0.0039728 | 0.0041007 | 0.0042598 | 0.2 | 0.17 -Comm | 0.087296 | 0.10802 | 0.11917 | 3.8 | 4.37 -Output | 0.0046923 | 0.0047188 | 0.0047917 | 0.1 | 0.19 -Modify | 1.7832 | 1.7862 | 1.7879 | 0.1 | 72.25 -Other | | 0.002016 | | | 0.08 +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 diff --git a/examples/SPIN/nickel/log.19Nov19.spin.nickel_cubic.g++.1 b/examples/SPIN/nickel/log.30Mar20.spin.nickel_cubic.g++.1 similarity index 51% rename from examples/SPIN/nickel/log.19Nov19.spin.nickel_cubic.g++.1 rename to examples/SPIN/nickel/log.30Mar20.spin.nickel_cubic.g++.1 index 4f3b94df53..8032896b31 100644 --- a/examples/SPIN/nickel/log.19Nov19.spin.nickel_cubic.g++.1 +++ b/examples/SPIN/nickel/log.30Mar20.spin.nickel_cubic.g++.1 @@ -1,4 +1,4 @@ -LAMMPS (30 Oct 2019) +LAMMPS (18 Feb 2020) # fcc nickel in a 3d periodic box clear @@ -19,7 +19,7 @@ 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 = 0.00109196 secs + create_atoms CPU = 0.00045085 secs # setting mass, mag. moments, and interactions for cobalt @@ -56,7 +56,7 @@ 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_emag temp v_tmag etotal +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 @@ -81,42 +81,42 @@ Neighbor list info ... 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 v_emag Temp v_tmag TotEng - 0 0 0.028733803 0.455085 100.03408 -4301.853 -2218.2955 - 50 0.005 0.028732021 0.11535308 101.47887 -17203.944 -2218.1258 - 100 0.01 0.0287304 -0.665283 101.73105 3119.2267 -2217.7358 - 150 0.015 0.028729403 -1.8105707 99.629794 1226.3803 -2217.1636 - 200 0.02 0.028731067 -3.224763 94.849715 750.93124 -2216.4566 - 250 0.025 0.028732765 -4.8207784 88.447019 555.16456 -2215.6585 - 300 0.03 0.028728169 -6.5331538 82.697813 452.6101 -2214.8022 - 350 0.035 0.02871707 -8.3059526 80.122838 386.20109 -2213.9158 - 400 0.04 0.028706605 -10.077613 82.389555 336.36118 -2213.03 - 450 0.045 0.028701727 -11.78634 89.823176 297.91478 -2212.1758 - 500 0.05 0.028706691 -13.380919 101.39804 268.32933 -2211.3785 - 550 0.055 0.028714065 -14.824128 115.07511 245.62893 -2210.6569 - 600 0.06 0.028713691 -16.093505 128.58093 229.91054 -2210.0225 - 650 0.065 0.028713232 -17.181217 140.22137 220.57591 -2209.4787 - 700 0.07 0.02871245 -18.113035 149.60156 213.40077 -2209.0127 - 750 0.075 0.028712431 -18.954952 157.56849 206.80962 -2208.5916 - 800 0.08 0.02872489 -19.762756 164.91833 204.24742 -2208.1876 - 850 0.085 0.028733709 -20.538757 171.69348 203.73934 -2207.7993 - 900 0.09 0.028737031 -21.256095 177.71981 200.12043 -2207.4406 - 950 0.095 0.028743446 -21.908156 183.31613 195.23386 -2207.1149 - 1000 0.1 0.028751809 -22.516179 189.01672 191.90401 -2206.8111 -Loop time of 4.3661 on 1 procs for 1000 steps with 500 atoms +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: 1.979 ns/day, 12.128 hours/ns, 229.037 timesteps/s +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 | 2.0467 | 2.0467 | 2.0467 | 0.0 | 46.88 -Neigh | 0.015636 | 0.015636 | 0.015636 | 0.0 | 0.36 -Comm | 0.032918 | 0.032918 | 0.032918 | 0.0 | 0.75 -Output | 0.027737 | 0.027737 | 0.027737 | 0.0 | 0.64 -Modify | 2.2379 | 2.2379 | 2.2379 | 0.0 | 51.26 -Other | | 0.005233 | | | 0.12 +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 diff --git a/examples/SPIN/nickel/log.19Nov19.spin.nickel_cubic.g++.4 b/examples/SPIN/nickel/log.30Mar20.spin.nickel_cubic.g++.4 similarity index 50% rename from examples/SPIN/nickel/log.19Nov19.spin.nickel_cubic.g++.4 rename to examples/SPIN/nickel/log.30Mar20.spin.nickel_cubic.g++.4 index 1724ef9df8..988fc04869 100644 --- a/examples/SPIN/nickel/log.19Nov19.spin.nickel_cubic.g++.4 +++ b/examples/SPIN/nickel/log.30Mar20.spin.nickel_cubic.g++.4 @@ -1,4 +1,4 @@ -LAMMPS (30 Oct 2019) +LAMMPS (18 Feb 2020) # fcc nickel in a 3d periodic box clear @@ -19,7 +19,7 @@ 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 = 0.000827074 secs + create_atoms CPU = 0.000782013 secs # setting mass, mag. moments, and interactions for cobalt @@ -56,7 +56,7 @@ 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_emag temp v_tmag etotal +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 @@ -81,42 +81,42 @@ Neighbor list info ... 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 v_emag Temp v_tmag TotEng - 0 0 0.028733803 0.455085 100.03408 -4301.853 -2218.0905 - 50 0.005 0.028732088 0.2980989 98.74184 -6680.4308 -2218.0904 - 100 0.01 0.02873076 -0.32911738 97.074246 6374.7026 -2218.09 - 150 0.015 0.028730298 -1.3537059 94.073558 1676.9365 -2218.0897 - 200 0.02 0.028733079 -2.6807428 89.419616 934.03305 -2218.0895 - 250 0.025 0.028735725 -4.2256641 84.074249 658.72816 -2218.0893 - 300 0.03 0.028728939 -5.9209085 80.063263 516.58161 -2218.0893 - 350 0.035 0.028716731 -7.6957087 79.36782 424.59625 -2218.0893 - 400 0.04 0.02871114 -9.4720832 83.055773 359.18204 -2218.0893 - 450 0.045 0.02870879 -11.19254 91.28713 312.02076 -2218.0891 - 500 0.05 0.028708873 -12.832707 103.50343 275.92991 -2218.0892 - 550 0.055 0.028710315 -14.370603 118.16778 248.59763 -2218.0893 - 600 0.06 0.028707016 -15.769641 132.83264 231.2886 -2218.089 - 650 0.065 0.028706727 -17.018362 145.39247 222.70304 -2218.0888 - 700 0.07 0.028710482 -18.137792 154.80131 219.85838 -2218.0889 - 750 0.075 0.028705169 -19.130471 160.53663 218.83811 -2218.0892 - 800 0.08 0.028695336 -19.988452 162.95918 215.21456 -2218.089 - 850 0.085 0.028688393 -20.758389 164.33238 210.21496 -2218.0889 - 900 0.09 0.028684101 -21.521505 167.76167 206.14977 -2218.089 - 950 0.095 0.028684705 -22.314351 174.918 201.65878 -2218.0891 - 1000 0.1 0.028691284 -23.080026 184.60192 195.8385 -2218.0893 -Loop time of 2.5947 on 4 procs for 1000 steps with 500 atoms +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: 3.330 ns/day, 7.207 hours/ns, 385.402 timesteps/s -99.9% CPU use with 4 MPI tasks x no OpenMP threads +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 | 0.56409 | 0.58139 | 0.605 | 2.0 | 22.41 -Neigh | 0.0039618 | 0.0041058 | 0.0042889 | 0.2 | 0.16 -Comm | 0.095324 | 0.12147 | 0.13892 | 4.8 | 4.68 -Output | 0.008945 | 0.0089793 | 0.0090477 | 0.0 | 0.35 -Modify | 1.8745 | 1.8765 | 1.8795 | 0.1 | 72.32 -Other | | 0.002217 | | | 0.09 +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 diff --git a/examples/SPIN/read_restart/log.19Nov19.spin.read_data.g++.1 b/examples/SPIN/read_restart/log.30Mar20.spin.read_data.g++.1 similarity index 51% rename from examples/SPIN/read_restart/log.19Nov19.spin.read_data.g++.1 rename to examples/SPIN/read_restart/log.30Mar20.spin.read_data.g++.1 index d5c38a9967..fa198eff46 100644 --- a/examples/SPIN/read_restart/log.19Nov19.spin.read_data.g++.1 +++ b/examples/SPIN/read_restart/log.30Mar20.spin.read_data.g++.1 @@ -1,4 +1,4 @@ -LAMMPS (30 Oct 2019) +LAMMPS (18 Feb 2020) units metal dimension 3 boundary p p p @@ -12,7 +12,7 @@ read_data Norm_randXY_8x8x32.data 1 by 1 by 1 MPI processor grid reading atoms ... 8192 atoms - read_data CPU = 0.0127251 secs + read_data CPU = 0.0118952 secs mass 1 58.93 @@ -41,8 +41,8 @@ variable magnorm equal c_out_mag[4] variable emag equal c_out_mag[5] variable tmag equal c_out_mag[6] -thermo 10 -thermo_style custom step time v_magnorm v_emag v_tmag temp etotal +thermo 20 +thermo_style custom step time v_magnorm pe v_emag v_tmag temp etotal thermo_modify format float %20.15g compute outsp all property/atom spx spy spz sp fmx fmy fmz @@ -66,33 +66,28 @@ Neighbor list info ... pair build: full/bin/atomonly stencil: full/bin/3d bin: standard -Per MPI rank memory allocation (min/avg/max) = 19.68 | 19.68 | 19.68 Mbytes -Step Time v_magnorm v_emag v_tmag Temp TotEng - 0 0 0.0177864461018737 -1323.65841279979 1274.398774669 0 -36558.7284872918 - 10 0.001 0.0177864363786085 -1323.66900862123 1270.76616762926 0.0100007025152235 -36558.7231900452 - 20 0.002 0.0177864377251544 -1323.70032173151 1259.90270462032 0.0394803272360477 -36558.7075350597 - 30 0.003 0.0177864511986563 -1323.75117991179 1243.50772254923 0.0871132837928349 -36558.6821082609 - 40 0.004 0.0177864729727686 -1323.81992477224 1223.91535595806 0.150986538096776 -36558.6477386289 - 50 0.005 0.017786495620418 -1323.90456907402 1203.45497846157 0.22877054554493 -36558.6054195788 - 60 0.006 0.0177865119365897 -1324.00293472823 1183.95496070422 0.317876389336898 -36558.556239967 - 70 0.007 0.0177865186121948 -1324.11277680481 1166.52445270059 0.415601818818485 -36558.5013220755 - 80 0.008 0.0177865171615599 -1324.23190710734 1151.59958937508 0.519276751090729 -36558.4417598279 - 90 0.009 0.0177865117923882 -1324.35831839963 1139.14485136813 0.626407059487507 -36558.3785566998 - 100 0.01 0.0177865063215865 -1324.49029089774 1128.88117273962 0.734797362055872 -36558.3125725035 -Loop time of 14.8985 on 1 procs for 100 steps with 8192 atoms +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 -Performance: 0.058 ns/day, 413.847 hours/ns, 6.712 timesteps/s -99.6% CPU use with 1 MPI tasks x no OpenMP threads +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 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- -Pair | 4.5996 | 4.5996 | 4.5996 | 0.0 | 30.87 -Neigh | 3.6 | 3.6 | 3.6 | 0.0 | 24.16 -Comm | 0.057512 | 0.057512 | 0.057512 | 0.0 | 0.39 -Output | 2.4463 | 2.4463 | 2.4463 | 0.0 | 16.42 -Modify | 4.1766 | 4.1766 | 4.1766 | 0.0 | 28.03 -Other | | 0.01854 | | | 0.12 +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 Nlocal: 8192 ave 8192 max 8192 min Histogram: 1 0 0 0 0 0 0 0 0 0 @@ -110,4 +105,4 @@ Dangerous builds not checked Please see the log.cite file for references relevant to this simulation -Total wall time: 0:00:15 +Total wall time: 0:00:14 diff --git a/examples/SPIN/read_restart/log.19Nov19.spin.read_data.g++.4 b/examples/SPIN/read_restart/log.30Mar20.spin.read_data.g++.4 similarity index 52% rename from examples/SPIN/read_restart/log.19Nov19.spin.read_data.g++.4 rename to examples/SPIN/read_restart/log.30Mar20.spin.read_data.g++.4 index decd7f66de..16be3ba1ab 100644 --- a/examples/SPIN/read_restart/log.19Nov19.spin.read_data.g++.4 +++ b/examples/SPIN/read_restart/log.30Mar20.spin.read_data.g++.4 @@ -1,4 +1,4 @@ -LAMMPS (30 Oct 2019) +LAMMPS (18 Feb 2020) units metal dimension 3 boundary p p p @@ -12,7 +12,7 @@ read_data Norm_randXY_8x8x32.data 1 by 1 by 4 MPI processor grid reading atoms ... 8192 atoms - read_data CPU = 0.0103889 secs + read_data CPU = 0.0181651 secs mass 1 58.93 @@ -41,8 +41,8 @@ variable magnorm equal c_out_mag[4] variable emag equal c_out_mag[5] variable tmag equal c_out_mag[6] -thermo 10 -thermo_style custom step time v_magnorm v_emag v_tmag temp etotal +thermo 20 +thermo_style custom step time v_magnorm pe v_emag v_tmag temp etotal thermo_modify format float %20.15g compute outsp all property/atom spx spy spz sp fmx fmy fmz @@ -66,33 +66,28 @@ Neighbor list info ... pair build: full/bin/atomonly stencil: full/bin/3d bin: standard -Per MPI rank memory allocation (min/avg/max) = 8.422 | 8.508 | 8.751 Mbytes -Step Time v_magnorm v_emag v_tmag Temp TotEng - 0 0 0.0177864461018739 -1323.65841279979 1274.398774669 0 -37220.5576936996 - 10 0.001 0.0177864050983603 -1323.66900862096 1270.76618998865 0.0100007022583634 -37220.5576943555 - 20 0.002 0.0177863936833753 -1323.70032172864 1259.90276925185 0.0394803245313843 -37220.5576959254 - 30 0.003 0.0177864120892274 -1323.75117990111 1243.50783331745 0.087113273744231 -37220.5576982173 - 40 0.004 0.0177864533855652 -1323.8199247464 1223.91551103958 0.150986513868405 -37220.557701015 - 50 0.005 0.0177865078997919 -1323.90456902433 1203.45516787752 0.228770499151177 -37220.5577041159 - 60 0.006 0.0177865576955448 -1324.0029346455 1183.95517338662 0.317876312538184 -37220.5577073314 - 70 0.007 0.0177865860816348 -1324.11277667948 1166.52467969539 0.415601703342581 -37220.5577104775 - 80 0.008 0.0177865881669081 -1324.23190693081 1151.59982868413 0.519276589926842 -37220.557713381 - 90 0.009 0.0177865780982769 -1324.35831816525 1139.14509878533 0.626406847905203 -37220.557715901 - 100 0.01 0.017786564605084 -1324.49029060173 1128.88143013641 0.734797098519806 -37220.557717952 -Loop time of 4.32342 on 4 procs for 100 steps with 8192 atoms +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 -Performance: 0.200 ns/day, 120.095 hours/ns, 23.130 timesteps/s +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 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- -Pair | 1.185 | 1.1925 | 1.1991 | 0.5 | 27.58 -Neigh | 0.93459 | 0.93934 | 0.94983 | 0.6 | 21.73 -Comm | 0.042462 | 0.059373 | 0.069249 | 4.1 | 1.37 -Output | 0.61823 | 0.63273 | 0.64528 | 1.3 | 14.63 -Modify | 1.4827 | 1.4955 | 1.5099 | 0.8 | 34.59 -Other | | 0.003968 | | | 0.09 +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 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.19Nov19.spin.restart.g++.1 b/examples/SPIN/read_restart/log.30Mar20.spin.restart.g++.1 similarity index 54% rename from examples/SPIN/read_restart/log.19Nov19.spin.restart.g++.1 rename to examples/SPIN/read_restart/log.30Mar20.spin.restart.g++.1 index c7544dedfa..f53db873ae 100644 --- a/examples/SPIN/read_restart/log.19Nov19.spin.restart.g++.1 +++ b/examples/SPIN/read_restart/log.30Mar20.spin.restart.g++.1 @@ -1,4 +1,4 @@ -LAMMPS (30 Oct 2019) +LAMMPS (18 Feb 2020) # start a spin-lattice simulation from a data file units metal atom_style spin @@ -10,13 +10,13 @@ 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:742) +WARNING: Restart file used different # of processors: 4 vs. 1 (../read_restart.cpp:752) 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 = 0.000396967 secs + read_restart CPU = 0.00177002 secs # setting mass, mag. moments, and interactions @@ -47,8 +47,8 @@ variable magnorm equal c_out_mag[4] variable emag equal c_out_mag[5] variable tmag equal c_out_mag[6] -thermo 10 -thermo_style custom step time v_magnorm v_emag v_tmag temp etotal +thermo 20 +thermo_style custom step time v_magnorm pe v_emag v_tmag temp etotal thermo_modify format float %20.15g compute outsp all property/atom spx spy spz sp fmx fmy fmz @@ -72,33 +72,28 @@ Neighbor list info ... pair build: full/bin/atomonly stencil: full/bin/3d bin: standard -Per MPI rank memory allocation (min/avg/max) = 6.816 | 6.816 | 6.816 Mbytes -Step Time v_magnorm v_emag v_tmag Temp TotEng - 1000 0 0.108317262557656 -10.7649197733649 2538.4247868621 0 -2200.38241212222 - 1010 0.001 0.108317281393701 -10.7743543303502 2527.22692799144 0.146167392153018 -2200.3776953858 - 1020 0.002 0.108317318482233 -10.8022550516195 2509.47863584151 0.577304300153637 -2200.36374625815 - 1030 0.003 0.108317366763426 -10.8476659807571 2487.5614649682 1.27529086243277 -2200.34104256596 - 1040 0.004 0.108317415532953 -10.9092708333549 2463.97963921611 2.21443906326453 -2200.31024227618 - 1050 0.005 0.108317453851058 -10.98553406179 2440.70473642157 3.36396898978859 -2200.27211302201 - 1060 0.006 0.108317473584086 -11.0748008072977 2418.66477599297 4.68991434259399 -2200.22748216359 - 1070 0.007 0.108317471632913 -11.175325501803 2397.59274785581 6.15596240129541 -2200.17722244953 - 1080 0.008 0.108317450667394 -11.2852665400894 2376.32871275528 7.7237909750654 -2200.12225459883 - 1090 0.009 0.108317417687893 -11.4027246787047 2353.52646917989 9.35409156720424 -2200.06352807392 - 1100 0.01 0.108317381194814 -11.52585602487 2328.41541723561 11.0087303030003 -2200.0019646458 -Loop time of 0.964681 on 1 procs for 100 steps with 500 atoms +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 -Performance: 0.896 ns/day, 26.797 hours/ns, 103.661 timesteps/s +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 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- -Pair | 0.29842 | 0.29842 | 0.29842 | 0.0 | 30.93 -Neigh | 0.25359 | 0.25359 | 0.25359 | 0.0 | 26.29 -Comm | 0.0069926 | 0.0069926 | 0.0069926 | 0.0 | 0.72 -Output | 0.14398 | 0.14398 | 0.14398 | 0.0 | 14.93 -Modify | 0.26045 | 0.26045 | 0.26045 | 0.0 | 27.00 -Other | | 0.001249 | | | 0.13 +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 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.19Nov19.spin.restart.g++.4 b/examples/SPIN/read_restart/log.30Mar20.spin.restart.g++.4 similarity index 54% rename from examples/SPIN/read_restart/log.19Nov19.spin.restart.g++.4 rename to examples/SPIN/read_restart/log.30Mar20.spin.restart.g++.4 index 6443d341cd..274b58a16b 100644 --- a/examples/SPIN/read_restart/log.19Nov19.spin.restart.g++.4 +++ b/examples/SPIN/read_restart/log.30Mar20.spin.restart.g++.4 @@ -1,4 +1,4 @@ -LAMMPS (30 Oct 2019) +LAMMPS (18 Feb 2020) # start a spin-lattice simulation from a data file units metal atom_style spin @@ -15,7 +15,7 @@ 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 = 0.000922918 secs + read_restart CPU = 0.001544 secs # setting mass, mag. moments, and interactions @@ -46,8 +46,8 @@ variable magnorm equal c_out_mag[4] variable emag equal c_out_mag[5] variable tmag equal c_out_mag[6] -thermo 10 -thermo_style custom step time v_magnorm v_emag v_tmag temp etotal +thermo 20 +thermo_style custom step time v_magnorm pe v_emag v_tmag temp etotal thermo_modify format float %20.15g compute outsp all property/atom spx spy spz sp fmx fmy fmz @@ -71,33 +71,28 @@ Neighbor list info ... pair build: full/bin/atomonly stencil: full/bin/3d bin: standard -Per MPI rank memory allocation (min/avg/max) = 6.704 | 6.704 | 6.704 Mbytes -Step Time v_magnorm v_emag v_tmag Temp TotEng - 1000 0 0.108317262557656 -10.7649197733649 2538.4247868621 0 -2205.7648720085 - 1010 0.001 0.108317290362529 -10.7743543303489 2527.22680531097 0.146167392137698 -2205.76487255096 - 1020 0.002 0.108317316207642 -10.8022550521284 2509.47840782645 0.577304308061779 -2205.76487378396 - 1030 0.003 0.108317335980455 -10.8476659832667 2487.56119588937 1.27529090130452 -2205.76487555634 - 1040 0.004 0.108317347902639 -10.9092708400684 2463.97936529674 2.21443916694928 -2205.76487769286 - 1050 0.005 0.108317349786635 -10.9855340757384 2440.7044253165 3.36396920446814 -2205.76488005291 - 1060 0.006 0.108317342445881 -11.0748008315013 2418.66438763214 4.68991471343994 -2205.76488256723 - 1070 0.007 0.10831733355314 -11.1753255362286 2397.59228728929 6.15596292529133 -2205.76488520046 - 1080 0.008 0.108317320750099 -11.2852665775656 2376.32820919279 7.7237915384778 -2205.76488786888 - 1090 0.009 0.108317304079233 -11.402724701646 2353.52588586648 9.35409189724323 -2205.7648904133 - 1100 0.01 0.108317284409678 -11.5258560062539 2328.41472376239 11.0087299868288 -2205.76489265829 -Loop time of 0.410707 on 4 procs for 100 steps with 500 atoms +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 -Performance: 2.104 ns/day, 11.409 hours/ns, 243.483 timesteps/s +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 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- -Pair | 0.083043 | 0.083714 | 0.084202 | 0.1 | 20.38 -Neigh | 0.063158 | 0.064429 | 0.065314 | 0.3 | 15.69 -Comm | 0.012237 | 0.013588 | 0.014798 | 0.8 | 3.31 -Output | 0.039088 | 0.040653 | 0.042176 | 0.6 | 9.90 -Modify | 0.20645 | 0.20795 | 0.20945 | 0.2 | 50.63 -Other | | 0.0003724 | | | 0.09 +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 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.19Nov19.spin.write_restart.g++.1 b/examples/SPIN/read_restart/log.30Mar20.spin.write_restart.g++.1 similarity index 61% rename from examples/SPIN/read_restart/log.19Nov19.spin.write_restart.g++.1 rename to examples/SPIN/read_restart/log.30Mar20.spin.write_restart.g++.1 index 9dbe1a3548..fc81b23cac 100644 --- a/examples/SPIN/read_restart/log.19Nov19.spin.write_restart.g++.1 +++ b/examples/SPIN/read_restart/log.30Mar20.spin.write_restart.g++.1 @@ -1,4 +1,4 @@ -LAMMPS (30 Oct 2019) +LAMMPS (18 Feb 2020) # fcc cobalt in a 3d periodic box units metal @@ -18,7 +18,7 @@ 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 = 0.000552893 secs + create_atoms CPU = 0.00110984 secs # setting mass, mag. moments, and interactions for cobalt @@ -51,7 +51,7 @@ 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_emag temp etotal +thermo_style custom step time v_magnorm pe v_emag temp etotal thermo 100 compute outsp all property/atom spx spy spz sp fmx fmy fmz @@ -71,32 +71,32 @@ Neighbor list info ... stencil: full/bin/3d bin: standard Per MPI rank memory allocation (min/avg/max) = 6.947 | 6.947 | 6.947 Mbytes -Step Time v_magnorm v_emag Temp TotEng - 0 0 0.076558814 1.7982359 0 0.89911794 - 100 0.01 0.077628154 0.73387834 0 0.36693917 - 200 0.02 0.076678996 -0.4048463 0 -0.20242315 - 300 0.03 0.079174837 -1.3519103 0 -0.67595514 - 400 0.04 0.085031632 -3.0345702 0 -1.5172851 - 500 0.05 0.08702747 -4.0853256 0 -2.0426628 - 600 0.06 0.087066482 -5.259549 0 -2.6297745 - 700 0.07 0.089788894 -6.629076 0 -3.314538 - 800 0.08 0.091699611 -8.0574087 0 -4.0287043 - 900 0.09 0.090038899 -9.2012019 0 -4.600601 - 1000 0.1 0.093257309 -10.470452 0 -5.2352261 -Loop time of 3.37852 on 1 procs for 1000 steps with 500 atoms +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 -Performance: 2.557 ns/day, 9.385 hours/ns, 295.987 timesteps/s -99.6% CPU use with 1 MPI tasks x no OpenMP threads +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 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- -Pair | 0.45808 | 0.45808 | 0.45808 | 0.0 | 13.56 +Pair | 0.46673 | 0.46673 | 0.46673 | 0.0 | 13.77 Neigh | 0 | 0 | 0 | 0.0 | 0.00 -Comm | 0.019707 | 0.019707 | 0.019707 | 0.0 | 0.58 -Output | 1.3865 | 1.3865 | 1.3865 | 0.0 | 41.04 -Modify | 1.5106 | 1.5106 | 1.5106 | 0.0 | 44.71 -Other | | 0.003624 | | | 0.11 +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 Nlocal: 500 ave 500 max 500 min Histogram: 1 0 0 0 0 0 0 0 0 0 @@ -113,7 +113,6 @@ Neighbor list builds = 0 Dangerous builds = 0 write_restart restart_hcp_cobalt.equil - Please see the log.cite file for references relevant to this simulation Total wall time: 0:00:03 diff --git a/examples/SPIN/read_restart/log.19Nov19.spin.write_restart.g++.4 b/examples/SPIN/read_restart/log.30Mar20.spin.write_restart.g++.4 similarity index 61% rename from examples/SPIN/read_restart/log.19Nov19.spin.write_restart.g++.4 rename to examples/SPIN/read_restart/log.30Mar20.spin.write_restart.g++.4 index cb98274603..607fd54dfa 100644 --- a/examples/SPIN/read_restart/log.19Nov19.spin.write_restart.g++.4 +++ b/examples/SPIN/read_restart/log.30Mar20.spin.write_restart.g++.4 @@ -1,4 +1,4 @@ -LAMMPS (30 Oct 2019) +LAMMPS (18 Feb 2020) # fcc cobalt in a 3d periodic box units metal @@ -18,7 +18,7 @@ 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 = 0.000751972 secs + create_atoms CPU = 0.000762224 secs # setting mass, mag. moments, and interactions for cobalt @@ -51,7 +51,7 @@ 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_emag temp etotal +thermo_style custom step time v_magnorm pe v_emag temp etotal thermo 100 compute outsp all property/atom spx spy spz sp fmx fmy fmz @@ -71,32 +71,32 @@ Neighbor list info ... stencil: full/bin/3d bin: standard Per MPI rank memory allocation (min/avg/max) = 6.868 | 6.868 | 6.868 Mbytes -Step Time v_magnorm v_emag Temp TotEng - 0 0 0.076558814 1.7982359 0 1.7982359 - 100 0.01 0.078299981 0.88259584 0 0.88259584 - 200 0.02 0.081260508 -0.43484722 0 -0.43484722 - 300 0.03 0.081195603 -1.7408209 0 -1.7408209 - 400 0.04 0.087298495 -3.4139038 0 -3.4139038 - 500 0.05 0.087663924 -4.3766089 0 -4.3766089 - 600 0.06 0.091713683 -5.8534921 0 -5.8534921 - 700 0.07 0.093779119 -6.706628 0 -6.706628 - 800 0.08 0.097960611 -7.8688568 0 -7.8688568 - 900 0.09 0.10193463 -9.5888008 0 -9.5888008 - 1000 0.1 0.10831726 -10.76492 0 -10.76492 -Loop time of 1.70473 on 4 procs for 1000 steps with 500 atoms +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 -Performance: 5.068 ns/day, 4.735 hours/ns, 586.602 timesteps/s -99.6% CPU use with 4 MPI tasks x no OpenMP threads +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 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- -Pair | 0.11636 | 0.11927 | 0.12069 | 0.5 | 7.00 +Pair | 0.11596 | 0.11824 | 0.12217 | 0.7 | 6.68 Neigh | 0 | 0 | 0 | 0.0 | 0.00 -Comm | 0.049208 | 0.052445 | 0.057424 | 1.4 | 3.08 -Output | 0.38579 | 0.40345 | 0.4199 | 2.0 | 23.67 -Modify | 1.1138 | 1.1282 | 1.1436 | 1.1 | 66.18 -Other | | 0.001322 | | | 0.08 +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 Nlocal: 125 ave 125 max 125 min Histogram: 4 0 0 0 0 0 0 0 0 0 @@ -113,7 +113,6 @@ Neighbor list builds = 0 Dangerous builds = 0 write_restart restart_hcp_cobalt.equil - Please see the log.cite file for references relevant to this simulation Total wall time: 0:00:01 diff --git a/examples/SPIN/read_restart/restart_hcp_cobalt.equil b/examples/SPIN/read_restart/restart_hcp_cobalt.equil new file mode 100644 index 0000000000000000000000000000000000000000..e860fcfb281fa53ae5496a10d87c1ccc092ddea5 GIT binary patch literal 60893 zcmbWA2|QKL|Nm9AP!h71Eu~FFQc`o1Xdy)rT8OB$(JIkG5h+{RBatOZC80F3ui5u~ z->E36)c^Wi<9?`BdF1m%`uWKIlctB+IOw0+ zhQFd8!@nK=IEnt>@c%jdw}<~cOdGz+@PAWA{>(XY<{CK<|0{<7-n5Z3H~l<(Jyyq3 z`WOGd?^*qS)9GIf|C>)7KX~+?zr#cS**{{B8T8M?A9?@zhVg@Mq6Bzj{ 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