Loading examples/SPIN/bfo/log.30Mar20.spin.bfo.g++.1→examples/SPIN/bfo/log.14Apr20.spin.bfo.g++.1 +25 −23 Original line number Original line Diff line number Diff line LAMMPS (18 Feb 2020) LAMMPS (19 Mar 2020) OMP_NUM_THREADS environment is not set. Defaulting to 1 thread. (../comm.cpp:94) using 1 OpenMP thread(s) per MPI task # layer sc iron atoms (in the [001] plane) in bismuth oxide # layer sc iron atoms (in the [001] plane) in bismuth oxide units metal units metal Loading @@ -17,7 +19,7 @@ Created orthogonal box = (0 0 0) to (134.64 134.64 19.8) 1 by 1 by 1 MPI processor grid 1 by 1 by 1 MPI processor grid create_atoms 1 box create_atoms 1 box Created 5780 atoms Created 5780 atoms create_atoms CPU = 0.00285411 secs create_atoms CPU = 0.00263691 secs # setting mass, mag. moments, and interactions for bfo # setting mass, mag. moments, and interactions for bfo Loading Loading @@ -82,31 +84,31 @@ Neighbor list info ... bin: none bin: none Per MPI rank memory allocation (min/avg/max) = 8.154 | 8.154 | 8.154 Mbytes Per MPI rank memory allocation (min/avg/max) = 8.154 | 8.154 | 8.154 Mbytes Step Time v_magnorm PotEng v_emag Temp TotEng Step Time v_magnorm PotEng v_emag Temp TotEng 0 0 0.010071723 -0.75067967 -0.75067967 0 -0.75067967 0 0 0.010071723 -0.69133656 -0.69133656 0 -0.69133656 50 0.01 0.0098309931 -2.0051482 -2.0051482 0 -2.0051482 50 0.01 0.0098309931 -1.3200811 -1.3200811 0 -1.3200811 100 0.02 0.0095903925 -3.2508773 -3.2508773 0 -3.2508773 100 0.02 0.0095903925 -1.9446727 -1.9446727 0 -1.9446727 150 0.03 0.0093489139 -4.4890121 -4.4890121 0 -4.4890121 150 0.03 0.0093489139 -2.5653446 -2.5653446 0 -2.5653446 200 0.04 0.0091051407 -5.7205892 -5.7205892 0 -5.7205892 200 0.04 0.0091051407 -3.1824298 -3.1824298 0 -3.1824298 250 0.05 0.0088575394 -6.9463058 -6.9463058 0 -6.9463058 250 0.05 0.0088575394 -3.7962506 -3.7962506 0 -3.7962506 300 0.06 0.0086053184 -8.166564 -8.166564 0 -8.166564 300 0.06 0.0086053184 -4.4070501 -4.4070501 0 -4.4070501 350 0.07 0.0083490959 -9.3816392 -9.3816392 0 -9.3816392 350 0.07 0.0083490959 -5.0149813 -5.0149813 0 -5.0149813 400 0.08 0.0080907742 -10.591802 -10.591802 0 -10.591802 400 0.08 0.0080907742 -5.6201417 -5.6201417 0 -5.6201417 450 0.09 0.0078327124 -11.797322 -11.797322 0 -11.797322 450 0.09 0.0078327124 -6.222622 -6.222622 0 -6.222622 500 0.1 0.0075768488 -12.998416 -12.998416 0 -12.998416 500 0.1 0.0075768488 -6.8225497 -6.8225497 0 -6.8225497 Loop time of 13.6445 on 1 procs for 500 steps with 5780 atoms Loop time of 12.9141 on 1 procs for 500 steps with 5780 atoms Performance: 0.633 ns/day, 37.901 hours/ns, 36.645 timesteps/s Performance: 0.669 ns/day, 35.873 hours/ns, 38.717 timesteps/s 100.0% CPU use with 1 MPI tasks x no OpenMP threads 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- --------------------------------------------------------------- Pair | 3.7965 | 3.7965 | 3.7965 | 0.0 | 27.82 Pair | 3.1844 | 3.1844 | 3.1844 | 0.0 | 24.66 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.011697 | 0.011697 | 0.011697 | 0.0 | 0.09 Comm | 0.012542 | 0.012542 | 0.012542 | 0.0 | 0.10 Output | 0.049061 | 0.049061 | 0.049061 | 0.0 | 0.36 Output | 0.048014 | 0.048014 | 0.048014 | 0.0 | 0.37 Modify | 9.7741 | 9.7741 | 9.7741 | 0.0 | 71.63 Modify | 9.6569 | 9.6569 | 9.6569 | 0.0 | 74.78 Other | | 0.01323 | | | 0.10 Other | | 0.01233 | | | 0.10 Nlocal: 5780 ave 5780 max 5780 min Nlocal: 5780 ave 5780 max 5780 min Histogram: 1 0 0 0 0 0 0 0 0 0 Histogram: 1 0 0 0 0 0 0 0 0 0 Loading @@ -124,4 +126,4 @@ Dangerous builds = 0 Please see the log.cite file for references relevant to this simulation Please see the log.cite file for references relevant to this simulation Total wall time: 0:00:13 Total wall time: 0:00:12 examples/SPIN/bfo/log.30Mar20.spin.bfo.g++.4→examples/SPIN/bfo/log.14Apr20.spin.bfo.g++.4 +24 −22 Original line number Original line Diff line number Diff line LAMMPS (18 Feb 2020) LAMMPS (19 Mar 2020) OMP_NUM_THREADS environment is not set. Defaulting to 1 thread. (../comm.cpp:94) using 1 OpenMP thread(s) per MPI task # layer sc iron atoms (in the [001] plane) in bismuth oxide # layer sc iron atoms (in the [001] plane) in bismuth oxide units metal units metal Loading @@ -17,7 +19,7 @@ Created orthogonal box = (0 0 0) to (134.64 134.64 19.8) 2 by 2 by 1 MPI processor grid 2 by 2 by 1 MPI processor grid create_atoms 1 box create_atoms 1 box Created 5780 atoms Created 5780 atoms create_atoms CPU = 0.00101209 secs create_atoms CPU = 0.000847816 secs # setting mass, mag. moments, and interactions for bfo # setting mass, mag. moments, and interactions for bfo Loading Loading @@ -82,31 +84,31 @@ Neighbor list info ... bin: none bin: none Per MPI rank memory allocation (min/avg/max) = 7.744 | 7.744 | 7.744 Mbytes Per MPI rank memory allocation (min/avg/max) = 7.744 | 7.744 | 7.744 Mbytes Step Time v_magnorm PotEng v_emag Temp TotEng Step Time v_magnorm PotEng v_emag Temp TotEng 0 0 0.010071723 -0.75067967 -0.75067967 0 -0.75067967 0 0 0.010071723 -0.69133656 -0.69133656 0 -0.69133656 50 0.01 0.009830993 -2.0051482 -2.0051482 0 -2.0051482 50 0.01 0.009830993 -1.3200811 -1.3200811 0 -1.3200811 100 0.02 0.0095903924 -3.2508773 -3.2508773 0 -3.2508773 100 0.02 0.0095903924 -1.9446727 -1.9446727 0 -1.9446727 150 0.03 0.0093489138 -4.4890121 -4.4890121 0 -4.4890121 150 0.03 0.0093489138 -2.5653446 -2.5653446 0 -2.5653446 200 0.04 0.0091051405 -5.7205892 -5.7205892 0 -5.7205892 200 0.04 0.0091051405 -3.1824298 -3.1824298 0 -3.1824298 250 0.05 0.0088575392 -6.9463058 -6.9463058 0 -6.9463058 250 0.05 0.0088575392 -3.7962506 -3.7962506 0 -3.7962506 300 0.06 0.0086053183 -8.166564 -8.166564 0 -8.166564 300 0.06 0.0086053183 -4.4070501 -4.4070501 0 -4.4070501 350 0.07 0.0083490958 -9.3816392 -9.3816392 0 -9.3816392 350 0.07 0.0083490958 -5.0149813 -5.0149813 0 -5.0149813 400 0.08 0.008090774 -10.591802 -10.591802 0 -10.591802 400 0.08 0.008090774 -5.6201417 -5.6201417 0 -5.6201417 450 0.09 0.0078327123 -11.797322 -11.797322 0 -11.797322 450 0.09 0.0078327123 -6.222622 -6.222622 0 -6.222622 500 0.1 0.0075768487 -12.998416 -12.998416 0 -12.998416 500 0.1 0.0075768487 -6.8225497 -6.8225497 0 -6.8225497 Loop time of 3.88882 on 4 procs for 500 steps with 5780 atoms Loop time of 3.92182 on 4 procs for 500 steps with 5780 atoms Performance: 2.222 ns/day, 10.802 hours/ns, 128.574 timesteps/s Performance: 2.203 ns/day, 10.894 hours/ns, 127.492 timesteps/s 100.0% CPU use with 4 MPI tasks x no OpenMP threads 99.9% CPU use with 4 MPI tasks x 1 OpenMP threads MPI task timing breakdown: MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- --------------------------------------------------------------- Pair | 0.94501 | 0.96064 | 0.98328 | 1.7 | 24.70 Pair | 0.80837 | 0.82745 | 0.8485 | 1.6 | 21.10 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.025942 | 0.051198 | 0.068365 | 7.9 | 1.32 Comm | 0.045699 | 0.067487 | 0.090503 | 6.1 | 1.72 Output | 0.01292 | 0.012939 | 0.012979 | 0.0 | 0.33 Output | 0.01387 | 0.0139 | 0.01394 | 0.0 | 0.35 Modify | 2.8601 | 2.8619 | 2.8649 | 0.1 | 73.59 Modify | 3.0065 | 3.0105 | 3.0138 | 0.2 | 76.76 Other | | 0.002178 | | | 0.06 Other | | 0.002516 | | | 0.06 Nlocal: 1445 ave 1445 max 1445 min Nlocal: 1445 ave 1445 max 1445 min Histogram: 4 0 0 0 0 0 0 0 0 0 Histogram: 4 0 0 0 0 0 0 0 0 0 Loading examples/SPIN/cobalt_fcc/log.30Mar20.spin.cobalt_fcc.g++.1→examples/SPIN/cobalt_fcc/log.14Apr20.spin.cobalt_fcc.g++.1 +41 −37 Original line number Original line Diff line number Diff line LAMMPS (18 Feb 2020) LAMMPS (19 Mar 2020) OMP_NUM_THREADS environment is not set. Defaulting to 1 thread. (../comm.cpp:94) using 1 OpenMP thread(s) per MPI task # fcc cobalt in a 3d periodic box # fcc cobalt in a 3d periodic box clear clear OMP_NUM_THREADS environment is not set. Defaulting to 1 thread. (../comm.cpp:94) using 1 OpenMP thread(s) per MPI task units metal units metal atom_style spin atom_style spin Loading @@ -19,7 +23,7 @@ Created orthogonal box = (0 0 0) to (17.7 17.7 17.7) 1 by 1 by 1 MPI processor grid 1 by 1 by 1 MPI processor grid create_atoms 1 box create_atoms 1 box Created 500 atoms Created 500 atoms create_atoms CPU = 0.000594854 secs create_atoms CPU = 0.00057292 secs # setting mass, mag. moments, and interactions for fcc cobalt # setting mass, mag. moments, and interactions for fcc cobalt Loading Loading @@ -85,53 +89,53 @@ Neighbor list info ... bin: standard bin: standard Per MPI rank memory allocation (min/avg/max) = 5.718 | 5.718 | 5.718 Mbytes 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 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 0 0 0 0 1 -2285.0679 -94.095041 100.00543 -2278.6175 50 0.005 0 0 1 -2378.7466 -188.09048 95.094679 -2372.6129 50 0.005 0 0 1 -2284.7512 -94.095025 95.095146 -2278.6175 100 0.01 0 0 1 -2377.8748 -188.09007 81.578321 -2372.6129 100 0.01 0 0 1 -2283.8798 -94.094815 81.584879 -2278.6175 150 0.015 0 0 1 -2376.6637 -188.08848 62.802727 -2372.6129 150 0.015 0 0 1 -2282.6701 -94.09401 62.831647 -2278.6175 200 0.02 0 0 1 -2375.4091 -188.08487 43.35108 -2372.6129 200 0.02 0 0 1 -2281.4185 -94.092175 43.426664 -2278.6174 250 0.025 0 0 1 -2374.4028 -188.07877 27.749821 -2372.6129 250 0.025 0 0 1 -2280.4165 -94.089084 27.892653 -2278.6174 300 0.03 0 0 1 -2373.8481 -188.07054 19.149389 -2372.6129 300 0.03 0 0 1 -2279.8662 -94.084906 19.36049 -2278.6174 350 0.035 0 0 1 -2373.8032 -188.06135 18.453387 -2372.6129 350 0.035 0 0 1 -2279.8238 -94.080244 18.702888 -2278.6174 400 0.04 0 0 1 -2374.177 -188.053 24.249423 -2372.6129 400 0.04 0 0 1 -2280.1962 -94.076013 24.47725 -2278.6174 450 0.045 0 0 1 -2374.7768 -188.04742 33.548008 -2372.6129 450 0.045 0 0 1 -2280.7898 -94.073181 33.678697 -2278.6175 500 0.05 0 0 1 -2375.3847 -188.04604 42.973172 -2372.6129 500 0.05 0 0 1 -2281.3871 -94.072475 42.940446 -2278.6175 550 0.055 0 0 1 -2375.8317 -188.04935 49.902539 -2372.6129 550 0.055 0 0 1 -2281.8215 -94.074138 49.675032 -2278.6175 600 0.06 0 0 1 -2376.0422 -188.0567 53.166772 -2372.6129 600 0.06 0 0 1 -2282.0209 -94.077829 52.765336 -2278.6175 650 0.065 0 0 1 -2376.0414 -188.06642 53.153416 -2372.6129 650 0.065 0 0 1 -2282.0136 -94.082703 52.652501 -2278.6175 700 0.07 0 0 1 -2375.9268 -188.07628 51.377187 -2372.6129 700 0.07 0 0 1 -2281.8997 -94.087644 50.88749 -2278.6174 750 0.075 0 0 1 -2375.8203 -188.08415 49.725449 -2372.6129 750 0.075 0 0 1 -2281.8013 -94.091583 49.361723 -2278.6174 800 0.08 0 0 1 -2375.8163 -188.08857 49.663576 -2372.6129 800 0.08 0 0 1 -2281.8108 -94.093792 49.508108 -2278.6174 850 0.085 0 0 1 -2375.9464 -188.0891 51.681567 -2372.6129 850 0.085 0 0 1 -2281.9558 -94.094064 51.756992 -2278.6174 900 0.09 0 0 1 -2376.1712 -188.08636 55.166554 -2372.6129 900 0.09 0 0 1 -2282.1927 -94.092723 55.428834 -2278.6175 950 0.095 0 0 1 -2376.4003 -188.08174 58.718232 -2372.6129 950 0.095 0 0 1 -2282.4277 -94.090469 59.072774 -2278.6175 1000 0.1 0 0 1 -2376.5317 -188.0769 60.75567 -2372.6129 1000 0.1 0 0 1 -2282.5578 -94.088121 61.090565 -2278.6175 Loop time of 4.59877 on 1 procs for 1000 steps with 500 atoms Loop time of 4.4001 on 1 procs for 1000 steps with 500 atoms Performance: 1.879 ns/day, 12.774 hours/ns, 217.449 timesteps/s Performance: 1.964 ns/day, 12.222 hours/ns, 227.268 timesteps/s 100.0% CPU use with 1 MPI tasks x no OpenMP threads 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- --------------------------------------------------------------- Pair | 2.2974 | 2.2974 | 2.2974 | 0.0 | 49.96 Pair | 2.0815 | 2.0815 | 2.0815 | 0.0 | 47.31 Neigh | 0.011754 | 0.011754 | 0.011754 | 0.0 | 0.26 Neigh | 0.011835 | 0.011835 | 0.011835 | 0.0 | 0.27 Comm | 0.034065 | 0.034065 | 0.034065 | 0.0 | 0.74 Comm | 0.033331 | 0.033331 | 0.033331 | 0.0 | 0.76 Output | 0.00037885 | 0.00037885 | 0.00037885 | 0.0 | 0.01 Output | 0.00045395 | 0.00045395 | 0.00045395 | 0.0 | 0.01 Modify | 2.2502 | 2.2502 | 2.2502 | 0.0 | 48.93 Modify | 2.2677 | 2.2677 | 2.2677 | 0.0 | 51.54 Other | | 0.005026 | | | 0.11 Other | | 0.005309 | | | 0.12 Nlocal: 500 ave 500 max 500 min Nlocal: 500 ave 500 max 500 min Histogram: 1 0 0 0 0 0 0 0 0 0 Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 1956 ave 1956 max 1956 min Nghost: 1956 ave 1956 max 1956 min Histogram: 1 0 0 0 0 0 0 0 0 0 Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 24065 ave 24065 max 24065 min Neighs: 24088 ave 24088 max 24088 min Histogram: 1 0 0 0 0 0 0 0 0 0 Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 48130 ave 48130 max 48130 min FullNghs: 48176 ave 48176 max 48176 min Histogram: 1 0 0 0 0 0 0 0 0 0 Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48130 Total # of neighbors = 48176 Ave neighs/atom = 96.26 Ave neighs/atom = 96.352 Neighbor list builds = 6 Neighbor list builds = 6 Dangerous builds = 0 Dangerous builds = 0 Loading examples/SPIN/cobalt_fcc/log.30Mar20.spin.cobalt_fcc.g++.4→examples/SPIN/cobalt_fcc/log.14Apr20.spin.cobalt_fcc.g++.4 +49 −45 Original line number Original line Diff line number Diff line LAMMPS (18 Feb 2020) LAMMPS (19 Mar 2020) OMP_NUM_THREADS environment is not set. Defaulting to 1 thread. (../comm.cpp:94) using 1 OpenMP thread(s) per MPI task # fcc cobalt in a 3d periodic box # fcc cobalt in a 3d periodic box clear clear OMP_NUM_THREADS environment is not set. Defaulting to 1 thread. (../comm.cpp:94) using 1 OpenMP thread(s) per MPI task units metal units metal atom_style spin atom_style spin Loading @@ -19,7 +23,7 @@ Created orthogonal box = (0 0 0) to (17.7 17.7 17.7) 1 by 2 by 2 MPI processor grid 1 by 2 by 2 MPI processor grid create_atoms 1 box create_atoms 1 box Created 500 atoms Created 500 atoms create_atoms CPU = 0.000725985 secs create_atoms CPU = 0.000688791 secs # setting mass, mag. moments, and interactions for fcc cobalt # setting mass, mag. moments, and interactions for fcc cobalt Loading Loading @@ -85,53 +89,53 @@ Neighbor list info ... bin: standard bin: standard Per MPI rank memory allocation (min/avg/max) = 5.664 | 5.664 | 5.664 Mbytes 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 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 0 0 0 0 1 -2285.0679 -94.095041 100.00543 -2278.6175 50 0.005 0 0 1 -2378.7518 -188.09036 95.174807 -2372.6129 50 0.005 0 0 1 -2284.7564 -94.094967 95.176149 -2278.6175 100 0.01 0 0 1 -2377.8926 -188.08965 81.854304 -2372.6129 100 0.01 0 0 1 -2283.8977 -94.094606 81.863661 -2278.6175 150 0.015 0 0 1 -2376.6939 -188.0877 63.270938 -2372.6129 150 0.015 0 0 1 -2282.7006 -94.09362 63.303924 -2278.6175 200 0.02 0 0 1 -2375.4424 -188.08381 43.867262 -2372.6129 200 0.02 0 0 1 -2281.452 -94.091648 43.94572 -2278.6174 250 0.025 0 0 1 -2374.4238 -188.07767 28.075261 -2372.6129 250 0.025 0 0 1 -2280.4374 -94.08853 28.216468 -2278.6174 300 0.03 0 0 1 -2373.8414 -188.06966 19.046222 -2372.6129 300 0.03 0 0 1 -2279.859 -94.084466 19.248729 -2278.6174 350 0.035 0 0 1 -2373.7604 -188.06096 17.79071 -2372.6129 350 0.035 0 0 1 -2279.78 -94.080048 18.024631 -2278.6174 400 0.04 0 0 1 -2374.1016 -188.05326 23.079994 -2372.6129 400 0.04 0 0 1 -2280.1196 -94.076134 23.288369 -2278.6174 450 0.045 0 0 1 -2374.6852 -188.04831 32.127316 -2372.6129 450 0.045 0 0 1 -2280.697 -94.073612 32.240137 -2278.6175 500 0.05 0 0 1 -2375.3032 -188.04737 41.709644 -2372.6129 500 0.05 0 0 1 -2281.305 -94.073124 41.666374 -2278.6175 550 0.055 0 0 1 -2375.7894 -188.05082 49.246292 -2372.6129 550 0.055 0 0 1 -2281.7792 -94.074853 49.019175 -2278.6175 600 0.06 0 0 1 -2376.0615 -188.05795 53.465535 -2372.6129 600 0.06 0 0 1 -2282.0409 -94.078438 53.075365 -2278.6175 650 0.065 0 0 1 -2376.1297 -188.06713 54.522857 -2372.6129 650 0.065 0 0 1 -2282.1031 -94.083056 54.040647 -2278.6175 700 0.07 0 0 1 -2376.0725 -188.07626 53.635521 -2372.6129 700 0.07 0 0 1 -2282.0468 -94.087642 53.167271 -2278.6175 750 0.075 0 0 1 -2375.994 -188.08332 52.419678 -2372.6129 750 0.075 0 0 1 -2281.9765 -94.09119 52.076935 -2278.6174 800 0.08 0 0 1 -2375.9783 -188.08696 52.176558 -2372.6129 800 0.08 0 0 1 -2281.9742 -94.093023 52.041607 -2278.6174 850 0.085 0 0 1 -2376.056 -188.0868 53.380592 -2372.6129 850 0.085 0 0 1 -2282.0669 -94.09296 53.478909 -2278.6174 900 0.09 0 0 1 -2376.196 -188.08348 55.551378 -2372.6129 900 0.09 0 0 1 -2282.2193 -94.091331 55.842481 -2278.6175 950 0.095 0 0 1 -2376.3243 -188.07838 57.540047 -2372.6129 950 0.095 0 0 1 -2282.354 -94.088827 57.930866 -2278.6175 1000 0.1 0 0 1 -2376.3597 -188.07314 58.088674 -2372.6129 1000 0.1 0 0 1 -2282.3885 -94.086262 58.464579 -2278.6175 Loop time of 2.55931 on 4 procs for 1000 steps with 500 atoms Loop time of 2.75 on 4 procs for 1000 steps with 500 atoms Performance: 3.376 ns/day, 7.109 hours/ns, 390.730 timesteps/s Performance: 3.142 ns/day, 7.639 hours/ns, 363.637 timesteps/s 99.9% CPU use with 4 MPI tasks x no OpenMP threads 99.7% CPU use with 4 MPI tasks x 1 OpenMP threads MPI task timing breakdown: MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- --------------------------------------------------------------- Pair | 0.62562 | 0.64212 | 0.65317 | 1.3 | 25.09 Pair | 0.57529 | 0.60652 | 0.63664 | 3.2 | 22.06 Neigh | 0.0027432 | 0.0030247 | 0.0032065 | 0.3 | 0.12 Neigh | 0.0026889 | 0.0029447 | 0.0030761 | 0.3 | 0.11 Comm | 0.097173 | 0.10838 | 0.12453 | 3.3 | 4.23 Comm | 0.10943 | 0.14471 | 0.17847 | 7.5 | 5.26 Output | 0.00040555 | 0.00043625 | 0.00050712 | 0.0 | 0.02 Output | 0.00045419 | 0.00050056 | 0.00060511 | 0.0 | 0.02 Modify | 1.8009 | 1.8033 | 1.8049 | 0.1 | 70.46 Modify | 1.9865 | 1.9926 | 1.998 | 0.3 | 72.46 Other | | 0.002061 | | | 0.08 Other | | 0.002738 | | | 0.10 Nlocal: 125 ave 133 max 116 min Nlocal: 125 ave 132 max 116 min Histogram: 1 0 0 0 0 2 0 0 0 1 Histogram: 1 0 0 0 0 1 1 0 0 1 Nghost: 1099 ave 1108 max 1091 min Nghost: 1099 ave 1108 max 1092 min Histogram: 1 0 0 0 2 0 0 0 0 1 Histogram: 1 0 0 1 1 0 0 0 0 1 Neighs: 6032.5 ave 6417 max 5489 min Neighs: 6033 ave 6372 max 5495 min Histogram: 1 0 0 0 0 0 1 1 0 1 Histogram: 1 0 0 0 0 0 0 2 0 1 FullNghs: 12065 ave 13062 max 10970 min FullNghs: 12066 ave 12964 max 10977 min Histogram: 1 0 0 0 0 2 0 0 0 1 Histogram: 1 0 0 0 0 1 1 0 0 1 Total # of neighbors = 48260 Total # of neighbors = 48264 Ave neighs/atom = 96.52 Ave neighs/atom = 96.528 Neighbor list builds = 6 Neighbor list builds = 6 Dangerous builds = 0 Dangerous builds = 0 Loading examples/SPIN/cobalt_hcp/log.30Mar20.spin.cobalt_hcp.g++.1→examples/SPIN/cobalt_hcp/log.14Apr20.spin.cobalt_hcp.g++.1 +142 −0 File changed and moved.Preview size limit exceeded, changes collapsed. Show changes Loading
examples/SPIN/bfo/log.30Mar20.spin.bfo.g++.1→examples/SPIN/bfo/log.14Apr20.spin.bfo.g++.1 +25 −23 Original line number Original line Diff line number Diff line LAMMPS (18 Feb 2020) LAMMPS (19 Mar 2020) OMP_NUM_THREADS environment is not set. Defaulting to 1 thread. (../comm.cpp:94) using 1 OpenMP thread(s) per MPI task # layer sc iron atoms (in the [001] plane) in bismuth oxide # layer sc iron atoms (in the [001] plane) in bismuth oxide units metal units metal Loading @@ -17,7 +19,7 @@ Created orthogonal box = (0 0 0) to (134.64 134.64 19.8) 1 by 1 by 1 MPI processor grid 1 by 1 by 1 MPI processor grid create_atoms 1 box create_atoms 1 box Created 5780 atoms Created 5780 atoms create_atoms CPU = 0.00285411 secs create_atoms CPU = 0.00263691 secs # setting mass, mag. moments, and interactions for bfo # setting mass, mag. moments, and interactions for bfo Loading Loading @@ -82,31 +84,31 @@ Neighbor list info ... bin: none bin: none Per MPI rank memory allocation (min/avg/max) = 8.154 | 8.154 | 8.154 Mbytes Per MPI rank memory allocation (min/avg/max) = 8.154 | 8.154 | 8.154 Mbytes Step Time v_magnorm PotEng v_emag Temp TotEng Step Time v_magnorm PotEng v_emag Temp TotEng 0 0 0.010071723 -0.75067967 -0.75067967 0 -0.75067967 0 0 0.010071723 -0.69133656 -0.69133656 0 -0.69133656 50 0.01 0.0098309931 -2.0051482 -2.0051482 0 -2.0051482 50 0.01 0.0098309931 -1.3200811 -1.3200811 0 -1.3200811 100 0.02 0.0095903925 -3.2508773 -3.2508773 0 -3.2508773 100 0.02 0.0095903925 -1.9446727 -1.9446727 0 -1.9446727 150 0.03 0.0093489139 -4.4890121 -4.4890121 0 -4.4890121 150 0.03 0.0093489139 -2.5653446 -2.5653446 0 -2.5653446 200 0.04 0.0091051407 -5.7205892 -5.7205892 0 -5.7205892 200 0.04 0.0091051407 -3.1824298 -3.1824298 0 -3.1824298 250 0.05 0.0088575394 -6.9463058 -6.9463058 0 -6.9463058 250 0.05 0.0088575394 -3.7962506 -3.7962506 0 -3.7962506 300 0.06 0.0086053184 -8.166564 -8.166564 0 -8.166564 300 0.06 0.0086053184 -4.4070501 -4.4070501 0 -4.4070501 350 0.07 0.0083490959 -9.3816392 -9.3816392 0 -9.3816392 350 0.07 0.0083490959 -5.0149813 -5.0149813 0 -5.0149813 400 0.08 0.0080907742 -10.591802 -10.591802 0 -10.591802 400 0.08 0.0080907742 -5.6201417 -5.6201417 0 -5.6201417 450 0.09 0.0078327124 -11.797322 -11.797322 0 -11.797322 450 0.09 0.0078327124 -6.222622 -6.222622 0 -6.222622 500 0.1 0.0075768488 -12.998416 -12.998416 0 -12.998416 500 0.1 0.0075768488 -6.8225497 -6.8225497 0 -6.8225497 Loop time of 13.6445 on 1 procs for 500 steps with 5780 atoms Loop time of 12.9141 on 1 procs for 500 steps with 5780 atoms Performance: 0.633 ns/day, 37.901 hours/ns, 36.645 timesteps/s Performance: 0.669 ns/day, 35.873 hours/ns, 38.717 timesteps/s 100.0% CPU use with 1 MPI tasks x no OpenMP threads 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- --------------------------------------------------------------- Pair | 3.7965 | 3.7965 | 3.7965 | 0.0 | 27.82 Pair | 3.1844 | 3.1844 | 3.1844 | 0.0 | 24.66 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.011697 | 0.011697 | 0.011697 | 0.0 | 0.09 Comm | 0.012542 | 0.012542 | 0.012542 | 0.0 | 0.10 Output | 0.049061 | 0.049061 | 0.049061 | 0.0 | 0.36 Output | 0.048014 | 0.048014 | 0.048014 | 0.0 | 0.37 Modify | 9.7741 | 9.7741 | 9.7741 | 0.0 | 71.63 Modify | 9.6569 | 9.6569 | 9.6569 | 0.0 | 74.78 Other | | 0.01323 | | | 0.10 Other | | 0.01233 | | | 0.10 Nlocal: 5780 ave 5780 max 5780 min Nlocal: 5780 ave 5780 max 5780 min Histogram: 1 0 0 0 0 0 0 0 0 0 Histogram: 1 0 0 0 0 0 0 0 0 0 Loading @@ -124,4 +126,4 @@ Dangerous builds = 0 Please see the log.cite file for references relevant to this simulation Please see the log.cite file for references relevant to this simulation Total wall time: 0:00:13 Total wall time: 0:00:12
examples/SPIN/bfo/log.30Mar20.spin.bfo.g++.4→examples/SPIN/bfo/log.14Apr20.spin.bfo.g++.4 +24 −22 Original line number Original line Diff line number Diff line LAMMPS (18 Feb 2020) LAMMPS (19 Mar 2020) OMP_NUM_THREADS environment is not set. Defaulting to 1 thread. (../comm.cpp:94) using 1 OpenMP thread(s) per MPI task # layer sc iron atoms (in the [001] plane) in bismuth oxide # layer sc iron atoms (in the [001] plane) in bismuth oxide units metal units metal Loading @@ -17,7 +19,7 @@ Created orthogonal box = (0 0 0) to (134.64 134.64 19.8) 2 by 2 by 1 MPI processor grid 2 by 2 by 1 MPI processor grid create_atoms 1 box create_atoms 1 box Created 5780 atoms Created 5780 atoms create_atoms CPU = 0.00101209 secs create_atoms CPU = 0.000847816 secs # setting mass, mag. moments, and interactions for bfo # setting mass, mag. moments, and interactions for bfo Loading Loading @@ -82,31 +84,31 @@ Neighbor list info ... bin: none bin: none Per MPI rank memory allocation (min/avg/max) = 7.744 | 7.744 | 7.744 Mbytes Per MPI rank memory allocation (min/avg/max) = 7.744 | 7.744 | 7.744 Mbytes Step Time v_magnorm PotEng v_emag Temp TotEng Step Time v_magnorm PotEng v_emag Temp TotEng 0 0 0.010071723 -0.75067967 -0.75067967 0 -0.75067967 0 0 0.010071723 -0.69133656 -0.69133656 0 -0.69133656 50 0.01 0.009830993 -2.0051482 -2.0051482 0 -2.0051482 50 0.01 0.009830993 -1.3200811 -1.3200811 0 -1.3200811 100 0.02 0.0095903924 -3.2508773 -3.2508773 0 -3.2508773 100 0.02 0.0095903924 -1.9446727 -1.9446727 0 -1.9446727 150 0.03 0.0093489138 -4.4890121 -4.4890121 0 -4.4890121 150 0.03 0.0093489138 -2.5653446 -2.5653446 0 -2.5653446 200 0.04 0.0091051405 -5.7205892 -5.7205892 0 -5.7205892 200 0.04 0.0091051405 -3.1824298 -3.1824298 0 -3.1824298 250 0.05 0.0088575392 -6.9463058 -6.9463058 0 -6.9463058 250 0.05 0.0088575392 -3.7962506 -3.7962506 0 -3.7962506 300 0.06 0.0086053183 -8.166564 -8.166564 0 -8.166564 300 0.06 0.0086053183 -4.4070501 -4.4070501 0 -4.4070501 350 0.07 0.0083490958 -9.3816392 -9.3816392 0 -9.3816392 350 0.07 0.0083490958 -5.0149813 -5.0149813 0 -5.0149813 400 0.08 0.008090774 -10.591802 -10.591802 0 -10.591802 400 0.08 0.008090774 -5.6201417 -5.6201417 0 -5.6201417 450 0.09 0.0078327123 -11.797322 -11.797322 0 -11.797322 450 0.09 0.0078327123 -6.222622 -6.222622 0 -6.222622 500 0.1 0.0075768487 -12.998416 -12.998416 0 -12.998416 500 0.1 0.0075768487 -6.8225497 -6.8225497 0 -6.8225497 Loop time of 3.88882 on 4 procs for 500 steps with 5780 atoms Loop time of 3.92182 on 4 procs for 500 steps with 5780 atoms Performance: 2.222 ns/day, 10.802 hours/ns, 128.574 timesteps/s Performance: 2.203 ns/day, 10.894 hours/ns, 127.492 timesteps/s 100.0% CPU use with 4 MPI tasks x no OpenMP threads 99.9% CPU use with 4 MPI tasks x 1 OpenMP threads MPI task timing breakdown: MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- --------------------------------------------------------------- Pair | 0.94501 | 0.96064 | 0.98328 | 1.7 | 24.70 Pair | 0.80837 | 0.82745 | 0.8485 | 1.6 | 21.10 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.025942 | 0.051198 | 0.068365 | 7.9 | 1.32 Comm | 0.045699 | 0.067487 | 0.090503 | 6.1 | 1.72 Output | 0.01292 | 0.012939 | 0.012979 | 0.0 | 0.33 Output | 0.01387 | 0.0139 | 0.01394 | 0.0 | 0.35 Modify | 2.8601 | 2.8619 | 2.8649 | 0.1 | 73.59 Modify | 3.0065 | 3.0105 | 3.0138 | 0.2 | 76.76 Other | | 0.002178 | | | 0.06 Other | | 0.002516 | | | 0.06 Nlocal: 1445 ave 1445 max 1445 min Nlocal: 1445 ave 1445 max 1445 min Histogram: 4 0 0 0 0 0 0 0 0 0 Histogram: 4 0 0 0 0 0 0 0 0 0 Loading
examples/SPIN/cobalt_fcc/log.30Mar20.spin.cobalt_fcc.g++.1→examples/SPIN/cobalt_fcc/log.14Apr20.spin.cobalt_fcc.g++.1 +41 −37 Original line number Original line Diff line number Diff line LAMMPS (18 Feb 2020) LAMMPS (19 Mar 2020) OMP_NUM_THREADS environment is not set. Defaulting to 1 thread. (../comm.cpp:94) using 1 OpenMP thread(s) per MPI task # fcc cobalt in a 3d periodic box # fcc cobalt in a 3d periodic box clear clear OMP_NUM_THREADS environment is not set. Defaulting to 1 thread. (../comm.cpp:94) using 1 OpenMP thread(s) per MPI task units metal units metal atom_style spin atom_style spin Loading @@ -19,7 +23,7 @@ Created orthogonal box = (0 0 0) to (17.7 17.7 17.7) 1 by 1 by 1 MPI processor grid 1 by 1 by 1 MPI processor grid create_atoms 1 box create_atoms 1 box Created 500 atoms Created 500 atoms create_atoms CPU = 0.000594854 secs create_atoms CPU = 0.00057292 secs # setting mass, mag. moments, and interactions for fcc cobalt # setting mass, mag. moments, and interactions for fcc cobalt Loading Loading @@ -85,53 +89,53 @@ Neighbor list info ... bin: standard bin: standard Per MPI rank memory allocation (min/avg/max) = 5.718 | 5.718 | 5.718 Mbytes 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 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 0 0 0 0 1 -2285.0679 -94.095041 100.00543 -2278.6175 50 0.005 0 0 1 -2378.7466 -188.09048 95.094679 -2372.6129 50 0.005 0 0 1 -2284.7512 -94.095025 95.095146 -2278.6175 100 0.01 0 0 1 -2377.8748 -188.09007 81.578321 -2372.6129 100 0.01 0 0 1 -2283.8798 -94.094815 81.584879 -2278.6175 150 0.015 0 0 1 -2376.6637 -188.08848 62.802727 -2372.6129 150 0.015 0 0 1 -2282.6701 -94.09401 62.831647 -2278.6175 200 0.02 0 0 1 -2375.4091 -188.08487 43.35108 -2372.6129 200 0.02 0 0 1 -2281.4185 -94.092175 43.426664 -2278.6174 250 0.025 0 0 1 -2374.4028 -188.07877 27.749821 -2372.6129 250 0.025 0 0 1 -2280.4165 -94.089084 27.892653 -2278.6174 300 0.03 0 0 1 -2373.8481 -188.07054 19.149389 -2372.6129 300 0.03 0 0 1 -2279.8662 -94.084906 19.36049 -2278.6174 350 0.035 0 0 1 -2373.8032 -188.06135 18.453387 -2372.6129 350 0.035 0 0 1 -2279.8238 -94.080244 18.702888 -2278.6174 400 0.04 0 0 1 -2374.177 -188.053 24.249423 -2372.6129 400 0.04 0 0 1 -2280.1962 -94.076013 24.47725 -2278.6174 450 0.045 0 0 1 -2374.7768 -188.04742 33.548008 -2372.6129 450 0.045 0 0 1 -2280.7898 -94.073181 33.678697 -2278.6175 500 0.05 0 0 1 -2375.3847 -188.04604 42.973172 -2372.6129 500 0.05 0 0 1 -2281.3871 -94.072475 42.940446 -2278.6175 550 0.055 0 0 1 -2375.8317 -188.04935 49.902539 -2372.6129 550 0.055 0 0 1 -2281.8215 -94.074138 49.675032 -2278.6175 600 0.06 0 0 1 -2376.0422 -188.0567 53.166772 -2372.6129 600 0.06 0 0 1 -2282.0209 -94.077829 52.765336 -2278.6175 650 0.065 0 0 1 -2376.0414 -188.06642 53.153416 -2372.6129 650 0.065 0 0 1 -2282.0136 -94.082703 52.652501 -2278.6175 700 0.07 0 0 1 -2375.9268 -188.07628 51.377187 -2372.6129 700 0.07 0 0 1 -2281.8997 -94.087644 50.88749 -2278.6174 750 0.075 0 0 1 -2375.8203 -188.08415 49.725449 -2372.6129 750 0.075 0 0 1 -2281.8013 -94.091583 49.361723 -2278.6174 800 0.08 0 0 1 -2375.8163 -188.08857 49.663576 -2372.6129 800 0.08 0 0 1 -2281.8108 -94.093792 49.508108 -2278.6174 850 0.085 0 0 1 -2375.9464 -188.0891 51.681567 -2372.6129 850 0.085 0 0 1 -2281.9558 -94.094064 51.756992 -2278.6174 900 0.09 0 0 1 -2376.1712 -188.08636 55.166554 -2372.6129 900 0.09 0 0 1 -2282.1927 -94.092723 55.428834 -2278.6175 950 0.095 0 0 1 -2376.4003 -188.08174 58.718232 -2372.6129 950 0.095 0 0 1 -2282.4277 -94.090469 59.072774 -2278.6175 1000 0.1 0 0 1 -2376.5317 -188.0769 60.75567 -2372.6129 1000 0.1 0 0 1 -2282.5578 -94.088121 61.090565 -2278.6175 Loop time of 4.59877 on 1 procs for 1000 steps with 500 atoms Loop time of 4.4001 on 1 procs for 1000 steps with 500 atoms Performance: 1.879 ns/day, 12.774 hours/ns, 217.449 timesteps/s Performance: 1.964 ns/day, 12.222 hours/ns, 227.268 timesteps/s 100.0% CPU use with 1 MPI tasks x no OpenMP threads 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- --------------------------------------------------------------- Pair | 2.2974 | 2.2974 | 2.2974 | 0.0 | 49.96 Pair | 2.0815 | 2.0815 | 2.0815 | 0.0 | 47.31 Neigh | 0.011754 | 0.011754 | 0.011754 | 0.0 | 0.26 Neigh | 0.011835 | 0.011835 | 0.011835 | 0.0 | 0.27 Comm | 0.034065 | 0.034065 | 0.034065 | 0.0 | 0.74 Comm | 0.033331 | 0.033331 | 0.033331 | 0.0 | 0.76 Output | 0.00037885 | 0.00037885 | 0.00037885 | 0.0 | 0.01 Output | 0.00045395 | 0.00045395 | 0.00045395 | 0.0 | 0.01 Modify | 2.2502 | 2.2502 | 2.2502 | 0.0 | 48.93 Modify | 2.2677 | 2.2677 | 2.2677 | 0.0 | 51.54 Other | | 0.005026 | | | 0.11 Other | | 0.005309 | | | 0.12 Nlocal: 500 ave 500 max 500 min Nlocal: 500 ave 500 max 500 min Histogram: 1 0 0 0 0 0 0 0 0 0 Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 1956 ave 1956 max 1956 min Nghost: 1956 ave 1956 max 1956 min Histogram: 1 0 0 0 0 0 0 0 0 0 Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 24065 ave 24065 max 24065 min Neighs: 24088 ave 24088 max 24088 min Histogram: 1 0 0 0 0 0 0 0 0 0 Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 48130 ave 48130 max 48130 min FullNghs: 48176 ave 48176 max 48176 min Histogram: 1 0 0 0 0 0 0 0 0 0 Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48130 Total # of neighbors = 48176 Ave neighs/atom = 96.26 Ave neighs/atom = 96.352 Neighbor list builds = 6 Neighbor list builds = 6 Dangerous builds = 0 Dangerous builds = 0 Loading
examples/SPIN/cobalt_fcc/log.30Mar20.spin.cobalt_fcc.g++.4→examples/SPIN/cobalt_fcc/log.14Apr20.spin.cobalt_fcc.g++.4 +49 −45 Original line number Original line Diff line number Diff line LAMMPS (18 Feb 2020) LAMMPS (19 Mar 2020) OMP_NUM_THREADS environment is not set. Defaulting to 1 thread. (../comm.cpp:94) using 1 OpenMP thread(s) per MPI task # fcc cobalt in a 3d periodic box # fcc cobalt in a 3d periodic box clear clear OMP_NUM_THREADS environment is not set. Defaulting to 1 thread. (../comm.cpp:94) using 1 OpenMP thread(s) per MPI task units metal units metal atom_style spin atom_style spin Loading @@ -19,7 +23,7 @@ Created orthogonal box = (0 0 0) to (17.7 17.7 17.7) 1 by 2 by 2 MPI processor grid 1 by 2 by 2 MPI processor grid create_atoms 1 box create_atoms 1 box Created 500 atoms Created 500 atoms create_atoms CPU = 0.000725985 secs create_atoms CPU = 0.000688791 secs # setting mass, mag. moments, and interactions for fcc cobalt # setting mass, mag. moments, and interactions for fcc cobalt Loading Loading @@ -85,53 +89,53 @@ Neighbor list info ... bin: standard bin: standard Per MPI rank memory allocation (min/avg/max) = 5.664 | 5.664 | 5.664 Mbytes 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 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 0 0 0 0 1 -2285.0679 -94.095041 100.00543 -2278.6175 50 0.005 0 0 1 -2378.7518 -188.09036 95.174807 -2372.6129 50 0.005 0 0 1 -2284.7564 -94.094967 95.176149 -2278.6175 100 0.01 0 0 1 -2377.8926 -188.08965 81.854304 -2372.6129 100 0.01 0 0 1 -2283.8977 -94.094606 81.863661 -2278.6175 150 0.015 0 0 1 -2376.6939 -188.0877 63.270938 -2372.6129 150 0.015 0 0 1 -2282.7006 -94.09362 63.303924 -2278.6175 200 0.02 0 0 1 -2375.4424 -188.08381 43.867262 -2372.6129 200 0.02 0 0 1 -2281.452 -94.091648 43.94572 -2278.6174 250 0.025 0 0 1 -2374.4238 -188.07767 28.075261 -2372.6129 250 0.025 0 0 1 -2280.4374 -94.08853 28.216468 -2278.6174 300 0.03 0 0 1 -2373.8414 -188.06966 19.046222 -2372.6129 300 0.03 0 0 1 -2279.859 -94.084466 19.248729 -2278.6174 350 0.035 0 0 1 -2373.7604 -188.06096 17.79071 -2372.6129 350 0.035 0 0 1 -2279.78 -94.080048 18.024631 -2278.6174 400 0.04 0 0 1 -2374.1016 -188.05326 23.079994 -2372.6129 400 0.04 0 0 1 -2280.1196 -94.076134 23.288369 -2278.6174 450 0.045 0 0 1 -2374.6852 -188.04831 32.127316 -2372.6129 450 0.045 0 0 1 -2280.697 -94.073612 32.240137 -2278.6175 500 0.05 0 0 1 -2375.3032 -188.04737 41.709644 -2372.6129 500 0.05 0 0 1 -2281.305 -94.073124 41.666374 -2278.6175 550 0.055 0 0 1 -2375.7894 -188.05082 49.246292 -2372.6129 550 0.055 0 0 1 -2281.7792 -94.074853 49.019175 -2278.6175 600 0.06 0 0 1 -2376.0615 -188.05795 53.465535 -2372.6129 600 0.06 0 0 1 -2282.0409 -94.078438 53.075365 -2278.6175 650 0.065 0 0 1 -2376.1297 -188.06713 54.522857 -2372.6129 650 0.065 0 0 1 -2282.1031 -94.083056 54.040647 -2278.6175 700 0.07 0 0 1 -2376.0725 -188.07626 53.635521 -2372.6129 700 0.07 0 0 1 -2282.0468 -94.087642 53.167271 -2278.6175 750 0.075 0 0 1 -2375.994 -188.08332 52.419678 -2372.6129 750 0.075 0 0 1 -2281.9765 -94.09119 52.076935 -2278.6174 800 0.08 0 0 1 -2375.9783 -188.08696 52.176558 -2372.6129 800 0.08 0 0 1 -2281.9742 -94.093023 52.041607 -2278.6174 850 0.085 0 0 1 -2376.056 -188.0868 53.380592 -2372.6129 850 0.085 0 0 1 -2282.0669 -94.09296 53.478909 -2278.6174 900 0.09 0 0 1 -2376.196 -188.08348 55.551378 -2372.6129 900 0.09 0 0 1 -2282.2193 -94.091331 55.842481 -2278.6175 950 0.095 0 0 1 -2376.3243 -188.07838 57.540047 -2372.6129 950 0.095 0 0 1 -2282.354 -94.088827 57.930866 -2278.6175 1000 0.1 0 0 1 -2376.3597 -188.07314 58.088674 -2372.6129 1000 0.1 0 0 1 -2282.3885 -94.086262 58.464579 -2278.6175 Loop time of 2.55931 on 4 procs for 1000 steps with 500 atoms Loop time of 2.75 on 4 procs for 1000 steps with 500 atoms Performance: 3.376 ns/day, 7.109 hours/ns, 390.730 timesteps/s Performance: 3.142 ns/day, 7.639 hours/ns, 363.637 timesteps/s 99.9% CPU use with 4 MPI tasks x no OpenMP threads 99.7% CPU use with 4 MPI tasks x 1 OpenMP threads MPI task timing breakdown: MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- --------------------------------------------------------------- Pair | 0.62562 | 0.64212 | 0.65317 | 1.3 | 25.09 Pair | 0.57529 | 0.60652 | 0.63664 | 3.2 | 22.06 Neigh | 0.0027432 | 0.0030247 | 0.0032065 | 0.3 | 0.12 Neigh | 0.0026889 | 0.0029447 | 0.0030761 | 0.3 | 0.11 Comm | 0.097173 | 0.10838 | 0.12453 | 3.3 | 4.23 Comm | 0.10943 | 0.14471 | 0.17847 | 7.5 | 5.26 Output | 0.00040555 | 0.00043625 | 0.00050712 | 0.0 | 0.02 Output | 0.00045419 | 0.00050056 | 0.00060511 | 0.0 | 0.02 Modify | 1.8009 | 1.8033 | 1.8049 | 0.1 | 70.46 Modify | 1.9865 | 1.9926 | 1.998 | 0.3 | 72.46 Other | | 0.002061 | | | 0.08 Other | | 0.002738 | | | 0.10 Nlocal: 125 ave 133 max 116 min Nlocal: 125 ave 132 max 116 min Histogram: 1 0 0 0 0 2 0 0 0 1 Histogram: 1 0 0 0 0 1 1 0 0 1 Nghost: 1099 ave 1108 max 1091 min Nghost: 1099 ave 1108 max 1092 min Histogram: 1 0 0 0 2 0 0 0 0 1 Histogram: 1 0 0 1 1 0 0 0 0 1 Neighs: 6032.5 ave 6417 max 5489 min Neighs: 6033 ave 6372 max 5495 min Histogram: 1 0 0 0 0 0 1 1 0 1 Histogram: 1 0 0 0 0 0 0 2 0 1 FullNghs: 12065 ave 13062 max 10970 min FullNghs: 12066 ave 12964 max 10977 min Histogram: 1 0 0 0 0 2 0 0 0 1 Histogram: 1 0 0 0 0 1 1 0 0 1 Total # of neighbors = 48260 Total # of neighbors = 48264 Ave neighs/atom = 96.52 Ave neighs/atom = 96.528 Neighbor list builds = 6 Neighbor list builds = 6 Dangerous builds = 0 Dangerous builds = 0 Loading
examples/SPIN/cobalt_hcp/log.30Mar20.spin.cobalt_hcp.g++.1→examples/SPIN/cobalt_hcp/log.14Apr20.spin.cobalt_hcp.g++.1 +142 −0 File changed and moved.Preview size limit exceeded, changes collapsed. Show changes
