LAMMPS (30 Jul 2021) OMP_NUM_THREADS environment is not set. Defaulting to 1 thread. (src/comm.cpp:98) using 1 OpenMP thread(s) per MPI task WARNING: 'kim_' has been renamed to 'kim '. Please update your input. Lattice spacing in x,y,z = 4.0500000 4.0500000 4.0500000 Created orthogonal box = (0.0000000 0.0000000 0.0000000) to (40.500000 40.500000 40.500000) 1 by 1 by 1 MPI processor grid Created 4000 atoms using lattice units in orthogonal box = (0.0000000 0.0000000 0.0000000) to (40.500000 40.500000 40.500000) create_atoms CPU = 0.003 seconds WARNING: 'kim_' has been renamed to 'kim '. Please update your input. Initial system volume: 66430.1248533504 Angstroms^3 CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE Your simulation uses code contributions which should be cited: - OpenKIM: https://doi.org/10.1007/s11837-011-0102-6 - OpenKIM potential: https://openkim.org/cite/MO_971738391444_000#item-citation The log file lists these citations in BibTeX format. CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 7 ghost atom cutoff = 7 binsize = 3.5, bins = 12 12 12 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 7 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 0 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.610 | 4.610 | 4.610 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 0 -13281.144 -13281.144 -13412 -13412 253.15 253.15 66430.125 66430.125 2104.0061 2104.0061 1000 -13140.32 -13140.32 -13264.554 -13264.554 240.3382 240.3382 66976.779 66976.779 229.00993 229.00993 Loop time of 413.216 on 1 procs for 1000 steps with 4000 atoms Performance: 0.209 ns/day, 114.782 hours/ns, 2.420 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 412.23 | 412.23 | 412.23 | 0.0 | 99.76 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.15505 | 0.15505 | 0.15505 | 0.0 | 0.04 Output | 0.00022168 | 0.00022168 | 0.00022168 | 0.0 | 0.00 Modify | 0.72926 | 0.72926 | 0.72926 | 0.0 | 0.18 Other | | 0.1006 | | | 0.02 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 312000.0 ave 312000 max 312000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 312000 Ave neighs/atom = 78.000000 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 0, Press = 0 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 7 ghost atom cutoff = 7 binsize = 3.5, bins = 12 12 12 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 7 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 1000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.610 | 4.610 | 4.610 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 1000 -13140.32 -13140.32 -13264.554 -13264.554 240.3382 240.3382 66976.779 66976.779 229.00993 229.00993 2000 -13150.903 -13150.903 -13278.17 -13278.17 246.20546 246.20546 67022.636 67022.636 -583.26961 -583.26961 Loop time of 455.349 on 1 procs for 1000 steps with 4000 atoms Performance: 0.190 ns/day, 126.486 hours/ns, 2.196 timesteps/s 99.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 454.28 | 454.28 | 454.28 | 0.0 | 99.76 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.16657 | 0.16657 | 0.16657 | 0.0 | 0.04 Output | 0.00022034 | 0.00022034 | 0.00022034 | 0.0 | 0.00 Modify | 0.79964 | 0.79964 | 0.79964 | 0.0 | 0.18 Other | | 0.105 | | | 0.02 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 324266.0 ave 324266 max 324266 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 324266 Ave neighs/atom = 81.066500 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 0, Press = 0 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 7 ghost atom cutoff = 7 binsize = 3.5, bins = 12 12 12 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 7 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 2000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.610 | 4.610 | 4.610 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 2000 -13150.903 -13150.903 -13278.17 -13278.17 246.20546 246.20546 67022.636 67022.636 -583.26961 -583.26961 3000 -13144.611 -13144.611 -13276.284 -13276.284 254.73109 254.73109 66993.818 66993.818 -154.84893 -154.84893 Loop time of 444.707 on 1 procs for 1000 steps with 4000 atoms Performance: 0.194 ns/day, 123.530 hours/ns, 2.249 timesteps/s 99.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 443.68 | 443.68 | 443.68 | 0.0 | 99.77 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.15858 | 0.15858 | 0.15858 | 0.0 | 0.04 Output | 0.00021594 | 0.00021594 | 0.00021594 | 0.0 | 0.00 Modify | 0.76649 | 0.76649 | 0.76649 | 0.0 | 0.17 Other | | 0.106 | | | 0.02 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 323708.0 ave 323708 max 323708 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 323708 Ave neighs/atom = 80.927000 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 0, Press = 0 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 7 ghost atom cutoff = 7 binsize = 3.5, bins = 12 12 12 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 7 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 3000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.610 | 4.610 | 4.610 Mbytees Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 3000 -13080.128 -13080.128 -13237.872 -13237.872 305.16691 305.16691 67073.597 67073.597 459.32633 459.32633 4000 -13085.996 -13085.996 -13250.879 -13250.879 318.97783 318.97783 67077.994 67077.994 221.0001 221.0001 Loop time of 443.172 on 1 procs for 1000 steps with 4000 atoms Performance: 0.195 ns/day, 123.103 hours/ns, 2.256 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 442.15 | 442.15 | 442.15 | 0.0 | 99.77 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.15783 | 0.15783 | 0.15783 | 0.0 | 0.04 Output | 0.00021651 | 0.00021651 | 0.00021651 | 0.0 | 0.00 Modify | 0.76274 | 0.76274 | 0.76274 | 0.0 | 0.17 Other | | 0.1047 | | | 0.02 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 324126.0 ave 324126 max 324126 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 324126 Ave neighs/atom = 81.031500 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 0, Press = 0 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 7 ghost atom cutoff = 7 binsize = 3.5, bins = 12 12 12 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 7 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 4000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.610 | 4.610 | 4.610 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 4000 -13085.996 -13085.996 -13250.879 -13250.879 318.97783 318.97783 67077.994 67077.994 221.0001 221.0001 5000 -13080.143 -13080.143 -13243.944 -13243.944 316.88322 316.88322 67173.953 67173.953 -727.78738 -727.78738 Loop time of 462.671 on 1 procs for 1000 steps with 4000 atoms Performance: 0.187 ns/day, 128.520 hours/ns, 2.161 timesteps/s 99.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 461.6 | 461.6 | 461.6 | 0.0 | 99.77 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.16322 | 0.16322 | 0.16322 | 0.0 | 0.04 Output | 0.00023335 | 0.00023335 | 0.00023335 | 0.0 | 0.00 Modify | 0.80389 | 0.80389 | 0.80389 | 0.0 | 0.17 Other | | 0.1071 | | | 0.02 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 323854.0 ave 323854 max 323854 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 323854 Ave neighs/atom = 80.963500 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 316.129049629024, Press = -48.3314339323399 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 7 ghost atom cutoff = 7 binsize = 3.5, bins = 12 12 12 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 7 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 5000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.610 | 4.610 | 4.610 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 5000 -13080.143 -13080.143 -13243.944 -13243.944 316.88322 316.88322 67173.953 67173.953 -727.78738 -727.78738 6000 -13086.101 -13086.101 -13243.372 -13243.372 304.25219 304.25219 67052.288 67052.288 543.59208 543.59208 Loop time of 464.936 on 1 procs for 1000 steps with 4000 atoms Performance: 0.186 ns/day, 129.149 hours/ns, 2.151 timesteps/s 99.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 463.82 | 463.82 | 463.82 | 0.0 | 99.76 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.16544 | 0.16544 | 0.16544 | 0.0 | 0.04 Output | 0.00027873 | 0.00027873 | 0.00027873 | 0.0 | 0.00 Modify | 0.84449 | 0.84449 | 0.84449 | 0.0 | 0.18 Other | | 0.1078 | | | 0.02 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 323800.0 ave 323800 max 323800 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 323800 Ave neighs/atom = 80.950000 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 312.840154253622, Press = 38.413798143225 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 7 ghost atom cutoff = 7 binsize = 3.5, bins = 12 12 12 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 7 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 6000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.610 | 4.610 | 4.610 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 6000 -13086.101 -13086.101 -13243.372 -13243.372 304.25219 304.25219 67052.288 67052.288 543.59208 543.59208 7000 -13082.815 -13082.815 -13246.42 -13246.42 316.50602 316.50602 67018.127 67018.127 959.97759 959.97759 Loop time of 458.283 on 1 procs for 1000 steps with 4000 atoms Performance: 0.189 ns/day, 127.301 hours/ns, 2.182 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 457.19 | 457.19 | 457.19 | 0.0 | 99.76 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.16331 | 0.16331 | 0.16331 | 0.0 | 0.04 Output | 0.00017946 | 0.00017946 | 0.00017946 | 0.0 | 0.00 Modify | 0.82569 | 0.82569 | 0.82569 | 0.0 | 0.18 Other | | 0.1073 | | | 0.02 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 324348.0 ave 324348 max 324348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 324348 Ave neighs/atom = 81.087000 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 313.37385942873, Press = -16.9165732026529 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 7 ghost atom cutoff = 7 binsize = 3.5, bins = 12 12 12 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 7 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 7000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.610 | 4.610 | 4.610 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 7000 -13082.815 -13082.815 -13246.42 -13246.42 316.50602 316.50602 67018.127 67018.127 959.97759 959.97759 8000 -13081.901 -13081.901 -13242.454 -13242.454 310.60111 310.60111 67173.741 67173.741 -786.20298 -786.20298 Loop time of 463.605 on 1 procs for 1000 steps with 4000 atoms Performance: 0.186 ns/day, 128.779 hours/ns, 2.157 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 462.5 | 462.5 | 462.5 | 0.0 | 99.76 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.16345 | 0.16345 | 0.16345 | 0.0 | 0.04 Output | 0.00023047 | 0.00023047 | 0.00023047 | 0.0 | 0.00 Modify | 0.838 | 0.838 | 0.838 | 0.0 | 0.18 Other | | 0.1076 | | | 0.02 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 324178.0 ave 324178 max 324178 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 324178 Ave neighs/atom = 81.044500 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 312.997496907781, Press = -4.621457222238 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 7 ghost atom cutoff = 7 binsize = 3.5, bins = 12 12 12 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 7 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 8000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.610 | 4.610 | 4.610 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 8000 -13081.901 -13081.901 -13242.454 -13242.454 310.60111 310.60111 67173.741 67173.741 -786.20298 -786.20298 9000 -13082.938 -13082.938 -13245.893 -13245.893 315.24663 315.24663 67100.276 67100.276 58.028021 58.028021 Loop time of 462.213 on 1 procs for 1000 steps with 4000 atoms Performance: 0.187 ns/day, 128.393 hours/ns, 2.164 timesteps/s 99.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 461.11 | 461.11 | 461.11 | 0.0 | 99.76 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.16345 | 0.16345 | 0.16345 | 0.0 | 0.04 Output | 0.00025093 | 0.00025093 | 0.00025093 | 0.0 | 0.00 Modify | 0.83373 | 0.83373 | 0.83373 | 0.0 | 0.18 Other | | 0.1066 | | | 0.02 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 323828.0 ave 323828 max 323828 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 323828 Ave neighs/atom = 80.957000 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 312.826511494562, Press = 3.21714601271379 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 7 ghost atom cutoff = 7 binsize = 3.5, bins = 12 12 12 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 7 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 9000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.610 | 4.610 | 4.610 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 9000 -13082.938 -13082.938 -13245.893 -13245.893 315.24663 315.24663 67100.276 67100.276 58.028021 58.028021 10000 -13084.032 -13084.032 -13243.93 -13243.93 309.33425 309.33425 67095.989 67095.989 97.326999 97.326999 Loop time of 448.358 on 1 procs for 1000 steps with 4000 atoms Performance: 0.193 ns/day, 124.544 hours/ns, 2.230 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 447.29 | 447.29 | 447.29 | 0.0 | 99.76 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.15887 | 0.15887 | 0.15887 | 0.0 | 0.04 Output | 0.00018073 | 0.00018073 | 0.00018073 | 0.0 | 0.00 Modify | 0.80094 | 0.80094 | 0.80094 | 0.0 | 0.18 Other | | 0.1047 | | | 0.02 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 323860.0 ave 323860 max 323860 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 323860 Ave neighs/atom = 80.965000 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 312.812509097329, Press = -1.26326458472128 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 7 ghost atom cutoff = 7 binsize = 3.5, bins = 12 12 12 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 7 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 10000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.610 | 4.610 | 4.610 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 10000 -13084.032 -13084.032 -13243.93 -13243.93 309.33425 309.33425 67095.989 67095.989 97.326999 97.326999 11000 -13080.431 -13080.431 -13242.413 -13242.413 313.36441 313.36441 67110.709 67110.709 54.78104 54.78104 Loop time of 441.707 on 1 procs for 1000 steps with 4000 atoms Performance: 0.196 ns/day, 122.696 hours/ns, 2.264 timesteps/s 99.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 440.66 | 440.66 | 440.66 | 0.0 | 99.76 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.15707 | 0.15707 | 0.15707 | 0.0 | 0.04 Output | 0.00023051 | 0.00023051 | 0.00023051 | 0.0 | 0.00 Modify | 0.78219 | 0.78219 | 0.78219 | 0.0 | 0.116 Other | | 0.09454 | | | 0.02 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 323736.0 ave 323736 max 323736 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 323736 Ave neighs/atom = 80.934000 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 293.308469805365, Press = 6.04908167801709 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 7 ghost atom cutoff = 7 binsize = 3.5, bins = 12 12 12 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 7 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 11000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.610 | 4.610 | 4.610 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 11000 -13108.216 -13108.216 -13258.267 -13258.267 290.28211 290.28211 67139.484 67139.484 -989.82275 -989.82275 12000 -13105.366 -13105.366 -13257.739 -13257.739 294.77567 294.77567 67102.601 67102.601 -486.37888 -486.37888 Loop time of 459.823 on 1 procs for 1000 steps with 4000 atoms Performance: 0.188 ns/day, 127.729 hours/ns, 2.175 timesteps/s 99.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 458.77 | 458.77 | 458.77 | 0.0 | 99.77 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.15799 | 0.15799 | 0.15799 | 0.0 | 0.03 Output | 0.00022565 | 0.00022565 | 0.00022565 | 0.0 | 0.00 Modify | 0.78615 | 0.78615 | 0.78615 | 0.0 | 0.17 Other | | 0.1043 | | | 0.02 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 323666.0 ave 323666 max 323666 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 323666 Ave neighs/atom = 80.916500 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 293.088480277239, Press = 10.3663468072735 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 7 ghost atom cutoff = 7 binsize = 3.5, bins = 12 12 12 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 7 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 12000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.610 | 4.610 | 4.610 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 12000 -13105.366 -13105.366 -13257.739 -13257.739 294.77567 294.77567 67102.601 67102.601 -486.37888 -486.37888 13000 -13107.904 -13107.904 -13258.78 -13258.78 291.88008 291.88008 66996.203 66996.203 658.1713 658.1713 Loop time of 414.999 on 1 procs for 1000 steps with 4000 atoms Performance: 0.208 ns/day, 115.277 hours/ns, 2.410 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 414.09 | 414.09 | 414.09 | 0.0 | 99.78 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.14754 | 0.14754 | 0.14754 | 0.0 | 0.04 Output | 0.00018057 | 0.00018057 | 0.00018057 | 0.0 | 0.00 Modify | 0.6696 | 0.6696 | 0.6696 | 0.0 | 0.16 Other | | 0.09526 | | | 0.02 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 323752.0 ave 323752 max 323752 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 323752 Ave neighs/atom = 80.938000 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 293.074197773115, Press = 7.59784184466669 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 7 ghost atom cutoff = 7 binsize = 3.5, bins = 12 12 12 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 7 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 13000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.610 | 4.610 | 4.610 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 13000 -13107.904 -13107.904 -13258.78 -13258.78 291.88008 291.88008 66996.203 66996.203 658.1713 658.1713 14000 -13102.67 -13102.67 -13254.895 -13254.895 294.4903 294.4903 66984.95 66984.95 901.11498 901.11498 Loop time of 430.328 on 1 procs for 1000 steps with 4000 atoms Performance: 0.201 ns/day, 119.536 hours/ns, 2.324 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 429.37 | 429.37 | 429.37 | 0.0 | 99.78 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.1499 | 0.1499 | 0.1499 | 0.0 | 0.03 Output | 0.00017941 | 0.00017941 | 0.00017941 | 0.0 | 0.00 Modify | 0.70884 | 0.70884 | 0.70884 | 0.0 | 0.16 Other | | 0.09841 | | | 0.02 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 324186.0 ave 324186 max 324186 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 324186 Ave neighs/atom = 81.046500 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 292.897996730293, Press = 3.79783198228179 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 7 ghost atom cutoff = 7 binsize = 3.5, bins = 12 12 12 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 7 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 14000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.610 | 4.610 | 4.610 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 14000 -13102.67 -13102.67 -13254.895 -13254.895 294.4903 294.4903 66984.95 66984.95 901.11498 901.11498 15000 -13109.217 -13109.217 -13259.034 -13259.034 289.83152 289.83152 66997.97 66997.97 565.8118 565.8118 Loop time of 467.374 on 1 procs for 1000 steps with 4000 atoms Performance: 0.185 ns/day, 129.826 hours/ns, 2.140 timesteps/s 99.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 466.32 | 466.32 | 466.32 | 0.0 | 99.77 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.15872 | 0.15872 | 0.15872 | 0.0 | 0.03 Output | 0.00017818 | 0.00017818 | 0.00017818 | 0.0 | 0.00 Modify | 0.79645 | 0.79645 | 0.79645 | 0.0 | 0.17 Other | | 0.1036 | | | 0.02 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 324164.0 ave 324164 max 324164 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 324164 Ave neighs/atom = 81.041000 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 292.790095253054, Press = 0.853643242379032 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 7 ghost atom cutoff = 7 binsize = 3.5, bins = 12 12 12 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 7 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 15000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.610 | 4.610 | 4.610 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 15000 -13109.217 -13109.217 -13259.034 -13259.034 289.83152 289.83152 66997.97 66997.97 565.8118 565.8118 16000 -13103.3 -13103.3 -13254.03 -13254.03 291.59714 291.59714 67091.972 67091.972 -285.17686 -285.17686 Loop time of 423.499 on 1 procs for 1000 steps with 4000 atoms Performance: 0.204 ns/day, 117.639 hours/ns, 2.361 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 422.56 | 422.56 | 422.56 | 0.0 | 99.78 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.14681 | 0.14681 | 0.14681 | 0.0 | 0.03 Output | 0.00022913 | 0.00022913 | 0.00022913 | 0.0 | 0.00 Modify | 0.69654 | 0.69654 | 0.69654 | 0.0 | 0.16 Other | | 0.09926 | | | 0.02 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 324162.0 ave 324162 max 324162 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 324162 Ave neighs/atom = 81.040500 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 292.788160323449, Press = 0.236160142358043 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 7 ghost atom cutoff = 7 binsize = 3.5, bins = 12 12 12 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 7 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 16000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.610 | 4.610 | 4.610 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 16000 -13103.3 -13103.3 -13254.03 -13254.03 291.59714 291.59714 67091.972 67091.972 -285.17686 -285.17686 17000 -13100.75 -13100.75 -13255.797 -13255.797 299.94839 299.94839 67140.272 67140.272 -816.85154 -816.85154 Loop time of 455.482 on 1 procs for 1000 steps with 4000 atoms Performance: 0.190 ns/day, 126.523 hours/ns, 2.195 timesteps/s 99.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 454.45 | 454.45 | 454.45 | 0.0 | 99.77 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.1558 | 0.1558 | 0.1558 | 0.0 | 0.03 Output | 0.00018008 | 0.00018008 | 0.00018008 | 0.0 | 0.00 Modify | 0.77313 | 0.77313 | 0.77313 | 0.0 | 0.17 Other | | 0.1032 | | | 0.02 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 323872.0 ave 323872 max 323872 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 323872 Ave neighs/atom = 80.968000 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 292.781840701582, Press = 2.08875250254404 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 7 ghost atom cutoff = 7 binsize = 3.5, bins = 12 12 12 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 7 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 17000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.610 | 4.610 | 4.610 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 17000 -13100.75 -13100.75 -13255.797 -13255.797 299.94839 299.94839 67140.272 67140.272 -816.85154 -816.85154 18000 -13107.867 -13107.867 -13257.945 -13257.945 290.33624 290.33624 67112.184 67112.184 -675.58302 -675.58302 Loop time of 478.676 on 1 procs for 1000 steps with 4000 atoms Performance: 0.180 ns/day, 132.966 hours/ns, 2.089 timesteps/s 99.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 477.56 | 477.56 | 477.56 | 0.0 | 99.77 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.16445 | 0.16445 | 0.16445 | 0.0 | 0.03 Output | 0.00023117 | 0.00023117 | 0.00023117 | 0.0 | 0.00 Modify | 0.84439 | 0.84439 | 0.84439 | 0.0 | 0.18 Other | | 0.1068 | | | 0.02 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 323556.0 ave 323556 max 323556 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 323556 Ave neighs/atom = 80.889000 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 292.900768050859, Press = 3.25540533166186 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 7 ghost atom cutoff = 7 binsize = 3.5, bins = 12 12 12 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 7 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 18000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.610 | 4.610 | 4.610 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 18000 -13107.867 -13107.867 -13257.945 -13257.945 290.33624 290.33624 67112.184 67112.184 -675.58302 -675.58302 19000 -13103.308 -13103.308 -13255.735 -13255.735 294.88179 294.88179 67081.563 67081.563 -217.58097 -217.58097 Loop time of 456.963 on 1 procs for 1000 steps with 4000 atoms Performance: 0.189 ns/day, 126.934 hours/ns, 2.188 timesteps/s 99.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 455.93 | 455.93 | 455.93 | 0.0 | 99.77 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.15675 | 0.15675 | 0.15675 | 0.0 | 0.03 Output | 0.00022734 | 0.00022734 | 0.00022734 | 0.0 | 0.00 Modify | 0.7786 | 0.7786 | 0.7786 | 0.0 | 0.17 Other | | 0.1009 | | | 0.02 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 323740.0 ave 323740 max 323740 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 323740 Ave neighs/atom = 80.935000 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 292.944021218644, Press = 4.65043815139102 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 7 ghost atom cutoff = 7 binsize = 3.5, bins = 12 12 12 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 7 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 19000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.610 | 4.610 | 4.610 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 19000 -13103.308 -13103.308 -13255.735 -13255.735 294.88179 294.88179 67081.563 67081.563 -217.58097 -217.58097 20000 -13108.278 -13108.278 -13259.867 -13259.867 293.25784 293.25784 66969.395 66969.395 883.81618 883.81618 Loop time of 419.793 on 1 procs for 1000 steps with 4000 atoms Performance: 0.206 ns/day, 116.609 hours/ns, 2.382 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 418.86 | 418.86 | 418.86 | 0.0 | 99.78 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.14785 | 0.14785 | 0.14785 | 0.0 | 0.04 Output | 0.0001801 | 0.0001801 | 0.0001801 | 0.0 | 0.00 Modify | 0.68528 | 0.68528 | 0.68528 | 0.0 | 0.16 Other | | 0.09471 | | | 0.02 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 324022.0 ave 324022 max 324022 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 324022 Ave neighs/atom = 81.005500 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 292.922336195457, Press = 4.80575459121663 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 7 ghost atom cutoff = 7 binsize = 3.5, bins = 12 12 12 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 7 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 20000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.610 | 4.610 | 4.610 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 20000 -13108.278 -13108.278 -13259.867 -13259.867 293.25784 293.25784 66969.395 66969.395 883.81618 883.81618 21000 -13103.867 -13103.867 -13257.238 -13257.238 296.70702 296.70702 66973.481 66973.481 990.81612 990.81612 Loop time of 419.039 on 1 procs for 1000 steps with 4000 atoms Performance: 0.206 ns/day, 116.400 hours/ns, 2.386 timesteps/s 100.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 418.12 | 418.12 | 418.12 | 0.0 | 99.78 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.14575 | 0.14575 | 0.14575 | 0.0 | 0.03 Output | 0.00018052 | 0.00018052 | 0.00018052 | 0.0 | 0.00 Modify | 0.67777 | 0.67777 | 0.67777 | 0.0 | 0.16 Other | | 0.09593 | | | 0.02 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 324334.0 ave 324334 max 324334 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 324334 Ave neighs/atom = 81.083500 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 292.954913559189, Press = 2.2205182235064 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 7 ghost atom cutoff = 7 binsize = 3.5, bins = 12 12 12 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 7 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 21000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.610 | 4.610 | 4.610 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 21000 -13103.867 -13103.867 -13257.238 -13257.238 296.70702 296.70702 66973.481 66973.481 990.81612 990.81612 22000 -13104.851 -13104.851 -13261.118 -13261.118 302.30958 302.30958 67032.204 67032.204 257.12342 257.12342 Loop time of 414.754 on 1 procs for 1000 steps with 4000 atoms Performance: 0.208 ns/day, 115.209 hours/ns, 2.411 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 413.85 | 413.85 | 413.85 | 0.0 | 99.78 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.14577 | 0.14577 | 0.14577 | 0.0 | 0.04 Output | 0.00018217 | 0.00018217 | 0.00018217 | 0.0 | 0.00 Modify | 0.66669 | 0.66669 | 0.66669 | 0.0 | 0.16 Other | | 0.0949 | | | 0.02 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 324206.0 ave 324206 max 324206 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 324206 Ave neighs/atom = 81.051500 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 293.06987876828, Press = 0.999832005676117 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 7 ghost atom cutoff = 7 binsize = 3.5, bins = 12 12 12 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 7 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 22000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.610 | 4.610 | 4.610 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 22000 -13104.851 -13104.851 -13261.118 -13261.118 302.30958 302.30958 67032.204 67032.204 257.12342 257.12342 23000 -13107.444 -13107.444 -13255.715 -13255.715 286.84056 286.84056 67063.569 67063.569 -49.809567 -49.809567 Loop time of 452.314 on 1 procs for 1000 steps with 4000 atoms Performance: 0.191 ns/day, 125.643 hours/ns, 2.211 timesteps/s 99.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 451.29 | 451.29 | 451.29 | 0.0 | 99.77 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.15559 | 0.15559 | 0.15559 | 0.0 | 0.03 Output | 0.00018874 | 0.00018874 | 0.00018874 | 0.0 | 0.00 Modify | 0.76811 | 0.76811 | 0.76811 | 0.0 | 0.17 Other | | 0.1028 | | | 0.02 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 323964.0 ave 323964 max 323964 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 323964 Ave neighs/atom = 80.991000 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 292.974499814669, Press = 0.955822955352577 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 7 ghost atom cutoff = 7 binsize = 3.5, bins = 12 12 12 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 7 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 23000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.610 | 4.610 | 4.610 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 23000 -13107.444 -13107.444 -13255.715 -13255.715 286.84056 286.84056 67063.569 67063.569 -49.809567 -49.809567 24000 -13104.607 -13104.607 -13255.133 -13255.133 291.20265 291.20265 67108.248 67108.248 -470.14534 -470.14534 Loop time of 443.924 on 1 procs for 1000 steps with 4000 atoms Performance: 0.195 ns/day, 123.312 hours/ns, 2.253 timesteps/s 99.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 442.93 | 442.93 | 442.93 | 0.0 | 99.78 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.154 | 0.154 | 0.154 | 0.0 | 0.03 Output | 0.00023864 | 0.00023864 | 0.00023864 | 0.0 | 0.00 Modify | 0.73976 | 0.73976 | 0.73976 | 0.0 | 0.17 Other | | 0.09945 | | | 0.02 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 324020.0 ave 324020 max 324020 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 324020 Ave neighs/atom = 81.005000 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 292.953133331743, Press = 1.00104237764234 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 7 ghost atom cutoff = 7 binsize = 3.5, bins = 12 12 12 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 7 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 24000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.610 | 4.610 | 4.610 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 24000 -13104.607 -13104.607 -13255.133 -13255.133 291.20265 291.20265 67108.248 67108.248 -470.14534 -470.14534 25000 -13106.969 -13106.969 -13258.043 -13258.043 292.26432 292.26432 67187.571 67187.571 -1425.254 -1425.254 Loop time of 413.729 on 1 procs for 1000 steps with 4000 atoms Performance: 0.209 ns/day, 114.925 hours/ns, 2.417 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 412.82 | 412.82 | 412.82 | 0.0 | 99.78 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.1463 | 0.1463 | 0.1463 | 0.0 | 0.04 Output | 0.00018424 | 0.00018424 | 0.00018424 | 0.0 | 0.00 Modify | 0.66753 | 0.66753 | 0.66753 | 0.0 | 0.16 Other | | 0.09377 | | | 0.02 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 323726.0 ave 323726 max 323726 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 323726 Ave neighs/atom = 80.931500 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 292.86026077639, Press = 1.89761975202751 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 7 ghost atom cutoff = 7 binsize = 3.5, bins = 12 12 12 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 7 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 25000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.610 | 4.610 | 4.610 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 25000 -13106.969 -13106.969 -13258.043 -13258.043 292.26432 292.26432 67187.571 67187.571 -1425.254 -1425.254 26000 -13101.349 -13101.349 -13256.361 -13256.361 299.88256 299.88256 67127.143 67127.143 -692.14011 -692.14011 Loop time of 413.52 on 1 procs for 1000 steps with 4000 atoms Performance: 0.209 ns/day, 114.867 hours/ns, 2.418 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 412.61 | 412.61 | 412.61 | 0.0 | 99.78 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.14586 | 0.14586 | 0.14586 | 0.0 | 0.04 Output | 0.00018179 | 0.00018179 | 0.00018179 | 0.0 | 0.00 Modify | 0.66506 | 0.66506 | 0.66506 | 0.0 | 0.16 Other | | 0.0951 | | | 0.02 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 323504.0 ave 323504 max 323504 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 323504 Ave neighs/atom = 80.876000 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 292.872046533083, Press = 3.83129891762864 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 7 ghost atom cutoff = 7 binsize = 3.5, bins = 12 12 12 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 7 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 26000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.610 | 4.610 | 4.610 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 26000 -13101.349 -13101.349 -13256.361 -13256.361 299.88256 299.88256 67127.143 67127.143 -692.14011 -692.14011 27000 -13107.001 -13107.001 -13259.457 -13259.457 294.93535 294.93535 67008.101 67008.101 489.30973 489.30973 Loop time of 414.348 on 1 procs for 1000 steps with 4000 atoms Performance: 0.209 ns/day, 115.097 hours/ns, 2.413 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 413.44 | 413.44 | 413.44 | 0.0 | 99.78 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.14519 | 0.14519 | 0.14519 | 0.0 | 0.04 Output | 0.00022683 | 0.00022683 | 0.00022683 | 0.0 | 0.00 Modify | 0.66447 | 0.66447 | 0.66447 | 0.0 | 0.16 Other | | 0.09518 | | | 0.02 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 323686.0 ave 323686 max 323686 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 323686 Ave neighs/atom = 80.921500 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 292.912548447543, Press = 2.75206703996251 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 7 ghost atom cutoff = 7 binsize = 3.5, bins = 12 12 12 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 7 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 27000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.610 | 4.610 | 4.610 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 27000 -13107.001 -13107.001 -13259.457 -13259.457 294.93535 294.93535 67008.101 67008.101 489.30973 489.30973 28000 -13100.971 -13100.971 -13255.806 -13255.806 299.53833 299.53833 67011.246 67011.246 625.26695 625.26695 Loop time of 414.322 on 1 procs for 1000 steps with 4000 atoms Performance: 0.209 ns/day, 115.090 hours/ns, 2.414 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 413.42 | 413.42 | 413.42 | 0.0 | 99.78 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.1442 | 0.1442 | 0.1442 | 0.0 | 0.03 Output | 0.00017926 | 0.00017926 | 0.00017926 | 0.0 | 0.00 Modify | 0.66491 | 0.66491 | 0.66491 | 0.0 | 0.16 Other | | 0.09555 | | | 0.02 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 324018.0 ave 324018 max 324018 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 324018 Ave neighs/atom = 81.004500 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 292.963184703363, Press = 1.52128582652669 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 7 ghost atom cutoff = 7 binsize = 3.5, bins = 12 12 12 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 7 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 28000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.610 | 4.610 | 4.610 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 28000 -13100.971 -13100.971 -13255.806 -13255.806 299.53833 299.53833 67011.246 67011.246 625.26695 625.26695 29000 -13105.398 -13105.398 -13256.361 -13256.361 292.0484 292.0484 67012.63 67012.63 521.31642 521.31642 Loop time of 453.607 on 1 procs for 1000 steps with 4000 atoms Performance: 0.190 ns/day, 126.002 hours/ns, 2.205 timesteps/s 99.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 452.58 | 452.58 | 452.58 | 0.0 | 99.77 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.15622 | 0.15622 | 0.15622 | 0.0 | 0.03 Output | 0.00022868 | 0.00022868 | 0.00022868 | 0.0 | 0.00 Modify | 0.76755 | 0.76755 | 0.76755 | 0.0 | 0.17 Other | | 0.1026 | | | 0.02 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 324074.0 ave 324074 max 324074 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 324074 Ave neighs/atom = 81.018500 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 293.062095004263, Press = 0.757960281481576 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 7 ghost atom cutoff = 7 binsize = 3.5, bins = 12 12 12 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 7 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 29000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.610 | 4.610 | 4.610 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 29000 -13105.398 -13105.398 -13256.361 -13256.361 292.0484 292.0484 67012.63 67012.63 521.31642 521.31642 30000 -13100.543 -13100.543 -13257.243 -13257.243 303.1464 303.1464 67074.24 67074.24 -152.74787 -152.74787 Loop time of 479.177 on 1 procs for 1000 steps with 4000 atoms Performance: 0.180 ns/day, 133.105 hours/ns, 2.087 timesteps/s 99.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 478.07 | 478.07 | 478.07 | 0.0 | 99.77 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.16299 | 0.16299 | 0.16299 | 0.0 | 0.03 Output | 0.00022889 | 0.00022889 | 0.00022889 | 0.0 | 0.00 Modify | 0.83756 | 0.83756 | 0.83756 | 0.0 | 0.17 Other | | 0.1074 | | | 0.02 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 324090.0 ave 324090 max 324090 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 324090 Ave neighs/atom = 81.022500 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 293.081622001666, Press = 0.331985267382575 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 7 ghost atom cutoff = 7 binsize = 3.5, bins = 12 12 12 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 7 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 30000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.610 | 4.610 | 4.610 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 30000 -13100.543 -13100.543 -13257.243 -13257.243 303.1464 303.1464 67074.24 67074.24 -152.74787 -152.74787 31000 -13102.906 -13102.906 -13254.003 -13254.003 292.30693 292.30693 67159.59 67159.59 -1027.688 -1027.688 Loop time of 477.069 on 1 procs for 1000 steps with 4000 atoms Performance: 0.181 ns/day, 132.519 hours/ns, 2.096 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 475.97 | 475.97 | 475.97 | 0.0 | 99.77 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.16169 | 0.16169 | 0.16169 | 0.0 | 0.03 Output | 0.00029807 | 0.00029807 | 0.00029807 | 0.0 | 0.00 Modify | 0.83093 | 0.83093 | 0.83093 | 0.0 | 0.17 Other | | 0.1051 | | | 0.02 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 323868.0 ave 323868 max 323868 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 323868 Ave neighs/atom = 80.967000 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 293.161990859714, Press = 0.294605781497475 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 7 ghost atom cutoff = 7 binsize = 3.5, bins = 12 12 12 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 7 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 31000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.610 | 4.610 | 4.610 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 31000 -13102.906 -13102.906 -13254.003 -13254.003 292.30693 292.30693 67159.59 67159.59 -1027.688 -1027.688 32000 -13102.695 -13102.695 -13252.685 -13252.685 290.16717 290.16717 67206.429 67206.429 -1558.976 -1558.976 Loop time of 472.612 on 1 procs for 1000 steps with 4000 atoms Performance: 0.183 ns/day, 131.281 hours/ns, 2.116 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 471.53 | 471.53 | 471.53 | 0.0 | 99.77 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.15919 | 0.15919 | 0.15919 | 0.0 | 0.03 Output | 0.0001816 | 0.0001816 | 0.0001816 | 0.0 | 0.00 Modify | 0.81497 | 0.81497 | 0.81497 | 0.0 | 0.17 Other | | 0.1051 | | | 0.02 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 323708.0 ave 323708 max 323708 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 323708 Ave neighs/atom = 80.927000 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 293.15278512914, Press = 1.91391983170485 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 7 ghost atom cutoff = 7 binsize = 3.5, bins = 12 12 12 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 7 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 32000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.610 | 4.610 | 4.610 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 32000 -13102.695 -13102.695 -13252.685 -13252.685 290.16717 290.16717 67206.429 67206.429 -1558.976 -1558.976 33000 -13108.134 -13108.134 -13256.89 -13256.89 287.77946 287.77946 67068.459 67068.459 -142.55745 -142.55745 Loop time of 414.442 on 1 procs for 1000 steps with 4000 atoms Performance: 0.208 ns/day, 115.123 hours/ns, 2.413 timesteps/s 99.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 413.53 | 413.53 | 413.53 | 0.0 | 99.78 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.14455 | 0.14455 | 0.14455 | 0.0 | 0.03 Output | 0.00017937 | 0.00017937 | 0.00017937 | 0.0 | 0.00 Modify | 0.67184 | 0.67184 | 0.67184 | 0.0 | 0.16 Other | | 0.09737 | | | 0.02 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 323410.0 ave 323410 max 323410 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 323410 Ave neighs/atom = 80.852500 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 293.106851059521, Press = 2.0928687105439 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 7 ghost atom cutoff = 7 binsize = 3.5, bins = 12 12 12 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 7 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 33000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.610 | 4.610 | 4.610 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 33000 -13108.134 -13108.134 -13256.89 -13256.89 287.77946 287.77946 67068.459 67068.459 -142.55745 -142.55745 34000 -13098.44 -13098.44 -13251.786 -13251.786 296.65884 296.65884 67057.619 67057.619 208.60188 208.60188 Loop time of 416.86 on 1 procs for 1000 steps with 4000 atoms Performance: 0.207 ns/day, 115.794 hours/ns, 2.399 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 415.94 | 415.94 | 415.94 | 0.0 | 99.78 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.14562 | 0.14562 | 0.14562 | 0.0 | 0.03 Output | 0.00023779 | 0.00023779 | 0.00023779 | 0.0 | 0.00 Modify | 0.67835 | 0.67835 | 0.67835 | 0.0 | 0.16 Other | | 0.09664 | | | 0.02 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 323806.0 ave 323806 max 323806 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 323806 Ave neighs/atom = 80.951500 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 293.151314373767, Press = 1.6037460118251 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 7 ghost atom cutoff = 7 binsize = 3.5, bins = 12 12 12 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 7 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 34000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.610 | 4.610 | 4.610 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 34000 -13098.44 -13098.44 -13251.786 -13251.786 296.65884 296.65884 67057.619 67057.619 208.60188 208.60188 35000 -13105.272 -13105.272 -13257.488 -13257.488 294.47163 294.47163 67012.586 67012.586 543.48172 543.48172 Loop time of 419.015 on 1 procs for 1000 steps with 4000 atoms Performance: 0.206 ns/day, 116.393 hours/ns, 2.387 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 418.09 | 418.09 | 418.09 | 0.0 | 99.78 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.14652 | 0.14652 | 0.14652 | 0.0 | 0.03 Output | 0.00020697 | 0.00020697 | 0.00020697 | 0.0 | 0.00 Modify | 0.68031 | 0.68031 | 0.68031 | 0.0 | 0.16 Other | | 0.09642 | | | 0.02 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 324026.0 ave 324026 max 324026 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 324026 Ave neighs/atom = 81.006500 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 293.184578732192, Press = 1.259612851677 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 7 ghost atom cutoff = 7 binsize = 3.5, bins = 12 12 12 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 7 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 35000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.610 | 4.610 | 4.610 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 35000 -13105.272 -13105.272 -13257.488 -13257.488 294.47163 294.47163 67012.586 67012.586 543.48172 543.48172 36000 -13103.673 -13103.673 -13254.548 -13254.548 291.8773 291.8773 67015.052 67015.052 522.44521 522.44521 Loop time of 423.449 on 1 procs for 1000 steps with 4000 atoms Performance: 0.204 ns/day, 117.625 hours/ns, 2.362 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 422.51 | 422.51 | 422.51 | 0.0 | 99.78 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.14874 | 0.14874 | 0.14874 | 0.0 | 0.04 Output | 0.00025053 | 0.00025053 | 0.00025053 | 0.0 | 0.00 Modify | 0.69273 | 0.69273 | 0.69273 | 0.0 | 0.16 Other | | 0.09633 | | | 0.02 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 323984.0 ave 323984 max 323984 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 323984 Ave neighs/atom = 80.996000 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 293.232274021162, Press = 0.56155007587138 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 7 ghost atom cutoff = 7 binsize = 3.5, bins = 12 12 12 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 7 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 36000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.610 | 4.610 | 4.610 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 36000 -13103.673 -13103.673 -13254.548 -13254.548 291.8773 291.8773 67015.052 67015.052 522.44521 522.44521 37000 -13102.817 -13102.817 -13253.627 -13253.627 291.75261 291.75261 67065.951 67065.951 0.79185718 0.79185718 Loop time of 453.475 on 1 procs for 1000 steps with 4000 atoms Performance: 0.191 ns/day, 125.965 hours/ns, 2.205 timesteps/s 99.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 452.45 | 452.45 | 452.45 | 0.0 | 99.77 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.15548 | 0.15548 | 0.15548 | 0.0 | 0.03 Output | 0.00017277 | 0.00017277 | 0.00017277 | 0.0 | 0.00 Modify | 0.76833 | 0.76833 | 0.76833 | 0.0 | 0.17 Other | | 0.1028 | | | 0.02 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 324136.0 ave 324136 max 324136 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 324136 Ave neighs/atom = 81.034000 Neighbor list builds = 0 Dangerous builds = 0 67060.2968118924 LAMMPS calculation completed