LAMMPS (23 Jun 2022) 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 = 4.1950958 4.1950958 4.1950958 Created orthogonal box = (0 0 0) to (41.950958 41.950958 41.950958) 1 by 1 by 1 MPI processor grid Created 2000 atoms using lattice units in orthogonal box = (0 0 0) to (41.950958 41.950958 41.950958) create_atoms CPU = 0.003 seconds WARNING: 'kim_' has been renamed to 'kim '. Please update your input. Initial system volume: 73828.7742291291 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_321355778754_002#item-citation The log file lists these citations in BibTeX format. CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6.8 ghost atom cutoff = 6.8 binsize = 3.4, bins = 13 13 13 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6.8 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) = 3.326 | 3.326 | 3.326 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 0 -2145.0192 -2145.0192 -2225.9344 -2225.9344 313.15 313.15 73828.774 73828.774 1170.6385 1170.6385 1000 -2050.8334 -2050.8334 -2131.0125 -2131.0125 310.3012 310.3012 77921.564 77921.564 -272.08541 -272.08541 Loop time of 82.1242 on 1 procs for 1000 steps with 2000 atoms Performance: 1.052 ns/day, 22.812 hours/ns, 12.177 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 | 81.453 | 81.453 | 81.453 | 0.0 | 99.18 Neigh | 0.18004 | 0.18004 | 0.18004 | 0.0 | 0.22 Comm | 0.082641 | 0.082641 | 0.082641 | 0.0 | 0.10 Output | 0.0002121 | 0.0002121 | 0.0002121 | 0.0 | 0.00 Modify | 0.35435 | 0.35435 | 0.35435 | 0.0 | 0.43 Other | | 0.05421 | | | 0.07 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2777 ave 2777 max 2777 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 63326 ave 63326 max 63326 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 63326 Ave neighs/atom = 31.663 Neighbor list builds = 13 Dangerous builds = 0 flag: Temp = 0, Press = 0 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6.8 ghost atom cutoff = 6.8 binsize = 3.4, bins = 13 13 13 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6.8 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) = 3.325 | 3.325 | 3.325 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 1000 -2050.8334 -2050.8334 -2131.0125 -2131.0125 310.3012 310.3012 77921.564 77921.564 -272.08541 -272.08541 2000 -2057.0877 -2057.0877 -2137.9137 -2137.9137 312.80503 312.80503 77485.571 77485.571 -89.924292 -89.924292 Loop time of 80.1653 on 1 procs for 1000 steps with 2000 atoms Performance: 1.078 ns/day, 22.268 hours/ns, 12.474 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 | 79.517 | 79.517 | 79.517 | 0.0 | 99.19 Neigh | 0.1803 | 0.1803 | 0.1803 | 0.0 | 0.22 Comm | 0.079328 | 0.079328 | 0.079328 | 0.0 | 0.10 Output | 0.0002033 | 0.0002033 | 0.0002033 | 0.0 | 0.00 Modify | 0.33547 | 0.33547 | 0.33547 | 0.0 | 0.42 Other | | 0.05249 | | | 0.07 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2849 ave 2849 max 2849 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 63018 ave 63018 max 63018 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 63018 Ave neighs/atom = 31.509 Neighbor list builds = 13 Dangerous builds = 0 flag: Temp = 0, Press = 0 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6.8 ghost atom cutoff = 6.8 binsize = 3.4, bins = 13 13 13 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6.8 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) = 3.325 | 3.325 | 3.325 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 2000 -2057.0877 -2057.0877 -2137.9137 -2137.9137 312.80503 312.80503 77485.571 77485.571 -89.924292 -89.924292 3000 -2056.753 -2056.753 -2136.1822 -2136.1822 307.39914 307.39914 77364.336 77364.336 261.61191 261.61191 Loop time of 80.43 on 1 procs for 1000 steps with 2000 atoms Performance: 1.074 ns/day, 22.342 hours/ns, 12.433 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 | 79.782 | 79.782 | 79.782 | 0.0 | 99.19 Neigh | 0.18031 | 0.18031 | 0.18031 | 0.0 | 0.22 Comm | 0.079571 | 0.079571 | 0.079571 | 0.0 | 0.10 Output | 0.00020755 | 0.00020755 | 0.00020755 | 0.0 | 0.00 Modify | 0.33507 | 0.33507 | 0.33507 | 0.0 | 0.42 Other | | 0.05261 | | | 0.07 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2846 ave 2846 max 2846 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 62952 ave 62952 max 62952 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 62952 Ave neighs/atom = 31.476 Neighbor list builds = 13 Dangerous builds = 0 flag: Temp = 0, Press = 0 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6.8 ghost atom cutoff = 6.8 binsize = 3.4, bins = 13 13 13 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6.8 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) = 3.325 | 3.325 | 3.325 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 3000 -2056.753 -2056.753 -2136.1822 -2136.1822 307.39914 307.39914 77364.336 77364.336 261.61191 261.61191 4000 -2054.6303 -2054.6303 -2137.2731 -2137.2731 319.83609 319.83609 77703.235 77703.235 -339.61705 -339.61705 Loop time of 84.5783 on 1 procs for 1000 steps with 2000 atoms Performance: 1.022 ns/day, 23.494 hours/ns, 11.823 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 | 83.882 | 83.882 | 83.882 | 0.0 | 99.18 Neigh | 0.19956 | 0.19956 | 0.19956 | 0.0 | 0.24 Comm | 0.082239 | 0.082239 | 0.082239 | 0.0 | 0.10 Output | 0.00025711 | 0.00025711 | 0.00025711 | 0.0 | 0.00 Modify | 0.35964 | 0.35964 | 0.35964 | 0.0 | 0.43 Other | | 0.05467 | | | 0.06 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2852 ave 2852 max 2852 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 62610 ave 62610 max 62610 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 62610 Ave neighs/atom = 31.305 Neighbor list builds = 14 Dangerous builds = 0 flag: Temp = 0, Press = 0 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6.8 ghost atom cutoff = 6.8 binsize = 3.4, bins = 13 13 13 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6.8 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) = 3.325 | 3.325 | 3.325 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 4000 -2054.6303 -2054.6303 -2137.2731 -2137.2731 319.83609 319.83609 77703.235 77703.235 -339.61705 -339.61705 5000 -2056.6301 -2056.6301 -2138.2039 -2138.2039 315.69908 315.69908 77443.502 77443.502 -30.104083 -30.104083 Loop time of 93.5134 on 1 procs for 1000 steps with 2000 atoms Performance: 0.924 ns/day, 25.976 hours/ns, 10.694 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 | 92.752 | 92.752 | 92.752 | 0.0 | 99.19 Neigh | 0.19575 | 0.19575 | 0.19575 | 0.0 | 0.21 Comm | 0.088802 | 0.088802 | 0.088802 | 0.0 | 0.09 Output | 0.00021399 | 0.00021399 | 0.00021399 | 0.0 | 0.00 Modify | 0.41722 | 0.41722 | 0.41722 | 0.0 | 0.45 Other | | 0.05898 | | | 0.06 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2827 ave 2827 max 2827 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 62904 ave 62904 max 62904 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 62904 Ave neighs/atom = 31.452 Neighbor list builds = 13 Dangerous builds = 0 flag: Temp = 314.13021932585, Press = -49.8444455514309 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6.8 ghost atom cutoff = 6.8 binsize = 3.4, bins = 13 13 13 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6.8 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) = 3.325 | 3.325 | 3.325 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 5000 -2056.6301 -2056.6301 -2138.2039 -2138.2039 315.69908 315.69908 77443.502 77443.502 -30.104083 -30.104083 6000 -2052.772 -2052.772 -2135.2813 -2135.2813 319.31981 319.31981 77461.471 77461.471 149.77693 149.77693 Loop time of 93.2139 on 1 procs for 1000 steps with 2000 atoms Performance: 0.927 ns/day, 25.893 hours/ns, 10.728 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 | 92.429 | 92.429 | 92.429 | 0.0 | 99.16 Neigh | 0.19463 | 0.19463 | 0.19463 | 0.0 | 0.21 Comm | 0.089209 | 0.089209 | 0.089209 | 0.0 | 0.10 Output | 0.00023142 | 0.00023142 | 0.00023142 | 0.0 | 0.00 Modify | 0.44087 | 0.44087 | 0.44087 | 0.0 | 0.47 Other | | 0.05951 | | | 0.06 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2863 ave 2863 max 2863 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 63148 ave 63148 max 63148 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 63148 Ave neighs/atom = 31.574 Neighbor list builds = 13 Dangerous builds = 0 flag: Temp = 313.631494114194, Press = -1.61155146557676 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6.8 ghost atom cutoff = 6.8 binsize = 3.4, bins = 13 13 13 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6.8 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) = 3.325 | 3.325 | 3.325 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 6000 -2052.772 -2052.772 -2135.2813 -2135.2813 319.31981 319.31981 77461.471 77461.471 149.77693 149.77693 7000 -2055.6245 -2055.6245 -2136.5229 -2136.5229 313.08506 313.08506 77945.031 77945.031 -459.95299 -459.95299 Loop time of 90.4881 on 1 procs for 1000 steps with 2000 atoms Performance: 0.917 ns/day, 26.184 hours/ns, 10.609 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 | 93.48 | 93.48 | 93.48 | 0.0 | 99.17 Neigh | 0.19377 | 0.19377 | 0.19377 | 0.0 | 0.21 Comm | 0.088673 | 0.088673 | 0.088673 | 0.0 | 0.09 Output | 0.00022579 | 0.00022579 | 0.00022579 | 0.0 | 0.00 Modify | 0.4401 | 0.4401 | 0.4401 | 0.0 | 0.47 Other | | 0.06005 | | | 0.06 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2856 ave 2856 max 2856 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 62004 ave 62004 max 62004 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 62004 Ave neighs/atom = 31.002 Neighbor list builds = 13 Dangerous builds = 0 flag: Temp = 273.218373409498, Press = 6.47092054155548 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6.8 ghost atom cutoff = 6.8 binsize = 3.4, bins = 13 13 13 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6.8 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) = 3.325 | 3.325 | 3.325 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 7000 -2079.383 -2079.383 -2149.1945 -2149.1945 270.17754 270.17754 77484.938 77484.938 -568.95562 -568.95562 8000 -2079.8946 -2079.8946 -2149.5246 -2149.5246 269.47539 269.47539 76746.768 76746.768 314.64084 314.64084 Loop time of 93.7387 on 1 procs for 1000 steps with 2000 atoms Performance: 0.922 ns/day, 26.039 hours/ns, 10.668 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 | 92.955 | 92.955 | 92.955 | 0.0 | 99.16 Neigh | 0.19509 | 0.19509 | 0.19509 | 0.0 | 0.21 Comm | 0.088187 | 0.088187 | 0.088187 | 0.0 | 0.09 Output | 0.00025473 | 0.00025473 | 0.00025473 | 0.0 | 0.00 Modify | 0.44001 | 0.44001 | 0.44001 | 0.0 | 0.47 Other | | 0.05979 | | | 0.06 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2885 ave 2885 max 2885 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 62870 ave 62870 max 62870 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 62870 Ave neighs/atom = 31.435 Neighbor list builds = 13 Dangerous builds = 0 flag: Temp = 272.892526960315, Press = -2.42948085460505 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6.8 ghost atom cutoff = 6.8 binsize = 3.4, bins = 13 13 13 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6.8 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) = 3.325 | 3.325 | 3.325 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 8000 -2079.8946 -2079.8946 -2149.5246 -2149.5246 269.47539 269.47539 76746.768 76746.768 314.64084 314.64084 9000 -2076.3648 -2076.3648 -2147.3904 -2147.3904 274.87619 274.87619 77095.503 77095.503 20.639843 20.639843 Loop time of 93.6716 on 1 procs for 1000 steps with 2000 atoms Performance: 0.922 ns/day, 26.020 hours/ns, 10.676 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 | 92.903 | 92.903 | 92.903 | 0.0 | 99.18 Neigh | 0.17857 | 0.17857 | 0.17857 | 0.0 | 0.19 Comm | 0.088735 | 0.088735 | 0.088735 | 0.0 | 0.09 Output | 0.00021309 | 0.00021309 | 0.00021309 | 0.0 | 0.00 Modify | 0.44174 | 0.44174 | 0.44174 | 0.0 | 0.47 Other | | 0.05971 | | | 0.06 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2874 ave 2874 max 2874 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 62686 ave 62686 max 62686 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 62686 Ave neighs/atom = 31.343 Neighbor list builds = 12 Dangerous builds = 0 flag: Temp = 273.383249716682, Press = -1.63303691114646 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6.8 ghost atom cutoff = 6.8 binsize = 3.4, bins = 13 13 13 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6.8 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) = 3.325 | 3.325 | 3.325 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 9000 -2076.3648 -2076.3648 -2147.3904 -2147.3904 274.87619 274.87619 77095.503 77095.503 20.639843 20.639843 10000 -2080.0338 -2080.0338 -2149.3966 -2149.3966 268.44125 268.44125 77039.279 77039.279 -75.320633 -75.320633 Loop time of 93.4268 on 1 procs for 1000 steps with 2000 atoms Performance: 0.925 ns/day, 25.952 hours/ns, 10.704 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 | 92.661 | 92.661 | 92.661 | 0.0 | 99.18 Neigh | 0.17961 | 0.17961 | 0.17961 | 0.0 | 0.19 Comm | 0.088596 | 0.088596 | 0.088596 | 0.0 | 0.09 Output | 0.00024108 | 0.00024108 | 0.00024108 | 0.0 | 0.00 Modify | 0.43665 | 0.43665 | 0.43665 | 0.0 | 0.47 Other | | 0.06026 | | | 0.06 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2879 ave 2879 max 2879 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 62646 ave 62646 max 62646 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 62646 Ave neighs/atom = 31.323 Neighbor list builds = 12 Dangerous builds = 0 flag: Temp = 273.416415847932, Press = -0.680677338318861 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6.8 ghost atom cutoff = 6.8 binsize = 3.4, bins = 13 13 13 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6.8 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) = 3.325 | 3.325 | 3.325 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 10000 -2080.0338 -2080.0338 -2149.3966 -2149.3966 268.44125 268.44125 77039.279 77039.279 -75.320633 -75.320633 11000 -2076.9222 -2076.9222 -2150.019 -2150.019 282.8922 282.8922 76999.812 76999.812 158.8649 158.8649 Loop time of 93.5487 on 1 procs for 1000 steps with 2000 atoms Performance: 0.924 ns/day, 25.986 hours/ns, 10.690 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 | 92.777 | 92.777 | 92.777 | 0.0 | 99.17 Neigh | 0.17893 | 0.17893 | 0.17893 | 0.0 | 0.19 Comm | 0.089368 | 0.089368 | 0.089368 | 0.0 | 0.10 Output | 0.00017065 | 0.00017065 | 0.00017065 | 0.0 | 0.00 Modify | 0.44351 | 0.44351 | 0.44351 | 0.0 | 0.47 Other | | 0.06012 | | | 0.06 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2859 ave 2859 max 2859 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 62788 ave 62788 max 62788 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 62788 Ave neighs/atom = 31.394 Neighbor list builds = 12 Dangerous builds = 0 flag: Temp = 273.149770092707, Press = 0.237647404746801 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6.8 ghost atom cutoff = 6.8 binsize = 3.4, bins = 13 13 13 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6.8 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) = 3.325 | 3.325 | 3.325 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 11000 -2076.9222 -2076.9222 -2150.019 -2150.019 282.8922 282.8922 76999.812 76999.812 158.8649 158.8649 12000 -2076.8589 -2076.8589 -2148.7796 -2148.7796 278.34073 278.34073 77023.937 77023.937 4.7264193 4.7264193 Loop time of 93.5717 on 1 procs for 1000 steps with 2000 atoms Performance: 0.923 ns/day, 25.992 hours/ns, 10.687 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 | 92.784 | 92.784 | 92.784 | 0.0 | 99.16 Neigh | 0.19462 | 0.19462 | 0.19462 | 0.0 | 0.21 Comm | 0.089992 | 0.089992 | 0.089992 | 0.0 | 0.10 Output | 0.0002299 | 0.0002299 | 0.0002299 | 0.0 | 0.00 Modify | 0.44296 | 0.44296 | 0.44296 | 0.0 | 0.47 Other | | 0.05981 | | | 0.06 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2890 ave 2890 max 2890 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 62458 ave 62458 max 62458 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 62458 Ave neighs/atom = 31.229 Neighbor list builds = 13 Dangerous builds = 0 flag: Temp = 273.303843213642, Press = -4.21238304519091 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6.8 ghost atom cutoff = 6.8 binsize = 3.4, bins = 13 13 13 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6.8 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) = 3.325 | 3.325 | 3.325 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 12000 -2076.8589 -2076.8589 -2148.7796 -2148.7796 278.34073 278.34073 77023.937 77023.937 4.7264193 4.7264193 13000 -2081.5694 -2081.5694 -2151.3119 -2151.3119 269.91095 269.91095 77008.232 77008.232 -169.74032 -169.74032 Loop time of 94.0645 on 1 procs for 1000 steps with 2000 atoms Performance: 0.919 ns/day, 26.129 hours/ns, 10.631 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 | 93.294 | 93.294 | 93.294 | 0.0 | 99.18 Neigh | 0.17978 | 0.17978 | 0.17978 | 0.0 | 0.19 Comm | 0.089008 | 0.089008 | 0.089008 | 0.0 | 0.09 Output | 0.00023515 | 0.00023515 | 0.00023515 | 0.0 | 0.00 Modify | 0.44158 | 0.44158 | 0.44158 | 0.0 | 0.47 Other | | 0.06002 | | | 0.06 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2889 ave 2889 max 2889 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 62714 ave 62714 max 62714 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 62714 Ave neighs/atom = 31.357 Neighbor list builds = 12 Dangerous builds = 0 flag: Temp = 273.302185508606, Press = 0.925092076398832 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6.8 ghost atom cutoff = 6.8 binsize = 3.4, bins = 13 13 13 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6.8 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) = 3.325 | 3.325 | 3.325 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 13000 -2081.5694 -2081.5694 -2151.3119 -2151.3119 269.91095 269.91095 77008.232 77008.232 -169.74032 -169.74032 14000 -2078.0256 -2078.0256 -2147.7101 -2147.7101 269.6864 269.6864 77040.783 77040.783 57.579166 57.579166 Loop time of 94.3792 on 1 procs for 1000 steps with 2000 atoms Performance: 0.915 ns/day, 26.216 hours/ns, 10.596 timesteps/s 99.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 93.621 | 93.621 | 93.621 | 0.0 | 99.20 Neigh | 0.16562 | 0.16562 | 0.16562 | 0.0 | 0.18 Comm | 0.089744 | 0.089744 | 0.089744 | 0.0 | 0.10 Output | 0.00023621 | 0.00023621 | 0.00023621 | 0.0 | 0.00 Modify | 0.44168 | 0.44168 | 0.44168 | 0.0 | 0.47 Other | | 0.06105 | | | 0.06 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2884 ave 2884 max 2884 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 62532 ave 62532 max 62532 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 62532 Ave neighs/atom = 31.266 Neighbor list builds = 11 Dangerous builds = 0 flag: Temp = 273.278690567141, Press = -0.956360852936117 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6.8 ghost atom cutoff = 6.8 binsize = 3.4, bins = 13 13 13 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6.8 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) = 3.325 | 3.325 | 3.325 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 14000 -2078.0256 -2078.0256 -2147.7101 -2147.7101 269.6864 269.6864 77040.783 77040.783 57.579166 57.579166 15000 -2080.6786 -2080.6786 -2150.7439 -2150.7439 271.15983 271.15983 77048.559 77048.559 -109.11796 -109.11796 Loop time of 84.2114 on 1 procs for 1000 steps with 2000 atoms Performance: 1.026 ns/day, 23.392 hours/ns, 11.875 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 | 83.525 | 83.525 | 83.525 | 0.0 | 99.18 Neigh | 0.16933 | 0.16933 | 0.16933 | 0.0 | 0.20 Comm | 0.081522 | 0.081522 | 0.081522 | 0.0 | 0.10 Output | 0.00016928 | 0.00016928 | 0.00016928 | 0.0 | 0.00 Modify | 0.38084 | 0.38084 | 0.38084 | 0.0 | 0.45 Other | | 0.0545 | | | 0.06 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2843 ave 2843 max 2843 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 63028 ave 63028 max 63028 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 63028 Ave neighs/atom = 31.514 Neighbor list builds = 12 Dangerous builds = 0 flag: Temp = 273.267925027396, Press = 0.992879845715477 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6.8 ghost atom cutoff = 6.8 binsize = 3.4, bins = 13 13 13 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6.8 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) = 3.325 | 3.325 | 3.325 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 15000 -2080.6786 -2080.6786 -2150.7439 -2150.7439 271.15983 271.15983 77048.559 77048.559 -109.11796 -109.11796 16000 -2078.5651 -2078.5651 -2148.3521 -2148.3521 270.0828 270.0828 76790.16 76790.16 234.07768 234.07768 Loop time of 94.4618 on 1 procs for 1000 steps with 2000 atoms Performance: 0.915 ns/day, 26.239 hours/ns, 10.586 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 | 93.673 | 93.673 | 93.673 | 0.0 | 99.17 Neigh | 0.19352 | 0.19352 | 0.19352 | 0.0 | 0.20 Comm | 0.090468 | 0.090468 | 0.090468 | 0.0 | 0.10 Output | 0.00022384 | 0.00022384 | 0.00022384 | 0.0 | 0.00 Modify | 0.44442 | 0.44442 | 0.44442 | 0.0 | 0.47 Other | | 0.05977 | | | 0.06 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2875 ave 2875 max 2875 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 62664 ave 62664 max 62664 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 62664 Ave neighs/atom = 31.332 Neighbor list builds = 13 Dangerous builds = 0 flag: Temp = 273.194363695821, Press = -3.00469454431481 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6.8 ghost atom cutoff = 6.8 binsize = 3.4, bins = 13 13 13 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6.8 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) = 3.325 | 3.325 | 3.325 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 16000 -2078.5651 -2078.5651 -2148.3521 -2148.3521 270.0828 270.0828 76790.16 76790.16 234.07768 234.07768 17000 -2081.4031 -2081.4031 -2150.2847 -2150.2847 266.57878 266.57878 77147.585 77147.585 -297.65459 -297.65459 Loop time of 93.5821 on 1 procs for 1000 steps with 2000 atoms Performance: 0.923 ns/day, 25.995 hours/ns, 10.686 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 | 92.797 | 92.797 | 92.797 | 0.0 | 99.16 Neigh | 0.19441 | 0.19441 | 0.19441 | 0.0 | 0.21 Comm | 0.088285 | 0.088285 | 0.088285 | 0.0 | 0.09 Output | 0.00022034 | 0.00022034 | 0.00022034 | 0.0 | 0.00 Modify | 0.44163 | 0.44163 | 0.44163 | 0.0 | 0.47 Other | | 0.06023 | | | 0.06 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2898 ave 2898 max 2898 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 62748 ave 62748 max 62748 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 62748 Ave neighs/atom = 31.374 Neighbor list builds = 13 Dangerous builds = 0 flag: Temp = 273.211466821545, Press = 1.57985875520338 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6.8 ghost atom cutoff = 6.8 binsize = 3.4, bins = 13 13 13 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6.8 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) = 3.326 | 3.326 | 3.326 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 17000 -2081.4031 -2081.4031 -2150.2847 -2150.2847 266.57878 266.57878 77147.585 77147.585 -297.65459 -297.65459 18000 -2080.6264 -2080.6264 -2149.4304 -2149.4304 266.27866 266.27866 76795.829 76795.829 142.58863 142.58863 Loop time of 94.771 on 1 procs for 1000 steps with 2000 atoms Performance: 0.912 ns/day, 26.325 hours/ns, 10.552 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 | 93.994 | 93.994 | 93.994 | 0.0 | 99.18 Neigh | 0.18012 | 0.18012 | 0.18012 | 0.0 | 0.19 Comm | 0.090283 | 0.090283 | 0.090283 | 0.0 | 0.10 Output | 0.00023845 | 0.00023845 | 0.00023845 | 0.0 | 0.00 Modify | 0.44647 | 0.44647 | 0.44647 | 0.0 | 0.47 Other | | 0.05943 | | | 0.06 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2881 ave 2881 max 2881 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 62386 ave 62386 max 62386 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 62386 Ave neighs/atom = 31.193 Neighbor list builds = 12 Dangerous builds = 0 flag: Temp = 273.285838541023, Press = -0.208355842919727 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6.8 ghost atom cutoff = 6.8 binsize = 3.4, bins = 13 13 13 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6.8 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) = 3.325 | 3.325 | 3.325 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 18000 -2080.6264 -2080.6264 -2149.4304 -2149.4304 266.27866 266.27866 76795.829 76795.829 142.58863 142.58863 19000 -2077.6168 -2077.6168 -2147.8337 -2147.8337 271.74673 271.74673 76994.327 76994.327 156.28315 156.28315 Loop time of 94.8037 on 1 procs for 1000 steps with 2000 atoms Performance: 0.911 ns/day, 26.334 hours/ns, 10.548 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 | 94.029 | 94.029 | 94.029 | 0.0 | 99.18 Neigh | 0.18055 | 0.18055 | 0.18055 | 0.0 | 0.19 Comm | 0.091021 | 0.091021 | 0.091021 | 0.0 | 0.10 Output | 0.00022102 | 0.00022102 | 0.00022102 | 0.0 | 0.00 Modify | 0.44294 | 0.44294 | 0.44294 | 0.0 | 0.47 Other | | 0.05971 | | | 0.06 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2858 ave 2858 max 2858 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 62636 ave 62636 max 62636 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 62636 Ave neighs/atom = 31.318 Neighbor list builds = 12 Dangerous builds = 0 flag: Temp = 273.374242448838, Press = -0.971834152779507 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6.8 ghost atom cutoff = 6.8 binsize = 3.4, bins = 13 13 13 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6.8 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) = 3.325 | 3.325 | 3.325 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 19000 -2077.6168 -2077.6168 -2147.8337 -2147.8337 271.74673 271.74673 76994.327 76994.327 156.28315 156.28315 20000 -2078.2838 -2078.2838 -2149.3328 -2149.3328 274.96697 274.96697 76854.677 76854.677 73.991926 73.991926 Loop time of 94.6816 on 1 procs for 1000 steps with 2000 atoms Performance: 0.913 ns/day, 26.300 hours/ns, 10.562 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 | 93.908 | 93.908 | 93.908 | 0.0 | 99.18 Neigh | 0.18074 | 0.18074 | 0.18074 | 0.0 | 0.19 Comm | 0.089074 | 0.089074 | 0.089074 | 0.0 | 0.09 Output | 0.00016907 | 0.00016907 | 0.00016907 | 0.0 | 0.00 Modify | 0.44388 | 0.44388 | 0.44388 | 0.0 | 0.47 Other | | 0.05991 | | | 0.06 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2886 ave 2886 max 2886 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 62912 ave 62912 max 62912 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 62912 Ave neighs/atom = 31.456 Neighbor list builds = 12 Dangerous builds = 0 flag: Temp = 273.493781749132, Press = 0.629759518205366 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6.8 ghost atom cutoff = 6.8 binsize = 3.4, bins = 13 13 13 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6.8 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) = 3.325 | 3.325 | 3.325 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 20000 -2078.2838 -2078.2838 -2149.3328 -2149.3328 274.96697 274.96697 76854.677 76854.677 73.991926 73.991926 21000 -2076.3671 -2076.3671 -2146.4656 -2146.4656 271.28842 271.28842 77402.048 77402.048 -465.45983 -465.45983 Loop time of 94.7292 on 1 procs for 1000 steps with 2000 atoms Performance: 0.912 ns/day, 26.314 hours/ns, 10.556 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 | 93.951 | 93.951 | 93.951 | 0.0 | 99.18 Neigh | 0.17974 | 0.17974 | 0.17974 | 0.0 | 0.19 Comm | 0.091178 | 0.091178 | 0.091178 | 0.0 | 0.10 Output | 0.00016935 | 0.00016935 | 0.00016935 | 0.0 | 0.00 Modify | 0.44716 | 0.44716 | 0.44716 | 0.0 | 0.47 Other | | 0.05962 | | | 0.06 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2875 ave 2875 max 2875 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 62114 ave 62114 max 62114 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 62114 Ave neighs/atom = 31.057 Neighbor list builds = 12 Dangerous builds = 0 flag: Temp = 273.472420336724, Press = -1.42921140074478 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6.8 ghost atom cutoff = 6.8 binsize = 3.4, bins = 13 13 13 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6.8 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) = 3.325 | 3.325 | 3.325 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 21000 -2076.3671 -2076.3671 -2146.4656 -2146.4656 271.28842 271.28842 77402.048 77402.048 -465.45983 -465.45983 22000 -2077.5389 -2077.5389 -2149.9306 -2149.9306 280.16332 280.16332 76631.341 76631.341 294.92686 294.92686 Loop time of 94.8744 on 1 procs for 1000 steps with 2000 atoms Performance: 0.911 ns/day, 26.354 hours/ns, 10.540 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 | 94.082 | 94.082 | 94.082 | 0.0 | 99.17 Neigh | 0.19549 | 0.19549 | 0.19549 | 0.0 | 0.21 Comm | 0.090621 | 0.090621 | 0.090621 | 0.0 | 0.10 Output | 0.00017416 | 0.00017416 | 0.00017416 | 0.0 | 0.00 Modify | 0.44633 | 0.44633 | 0.44633 | 0.0 | 0.47 Other | | 0.0594 | | | 0.06 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2846 ave 2846 max 2846 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 63446 ave 63446 max 63446 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 63446 Ave neighs/atom = 31.723 Neighbor list builds = 13 Dangerous builds = 0 flag: Temp = 273.516497772522, Press = 1.39729287483308 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6.8 ghost atom cutoff = 6.8 binsize = 3.4, bins = 13 13 13 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6.8 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) = 3.325 | 3.325 | 3.325 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 22000 -2077.5389 -2077.5389 -2149.9306 -2149.9306 280.16332 280.16332 76631.341 76631.341 294.92686 294.92686 23000 -2080.109 -2080.109 -2150.6489 -2150.6489 272.99667 272.99667 77042.175 77042.175 -113.27842 -113.27842 Loop time of 94.8515 on 1 procs for 1000 steps with 2000 atoms Performance: 0.911 ns/day, 26.348 hours/ns, 10.543 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 | 94.067 | 94.067 | 94.067 | 0.0 | 99.17 Neigh | 0.19491 | 0.19491 | 0.19491 | 0.0 | 0.21 Comm | 0.090034 | 0.090034 | 0.090034 | 0.0 | 0.09 Output | 0.00021912 | 0.00021912 | 0.00021912 | 0.0 | 0.00 Modify | 0.44057 | 0.44057 | 0.44057 | 0.0 | 0.46 Other | | 0.05918 | | | 0.06 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2866 ave 2866 max 2866 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 62662 ave 62662 max 62662 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 62662 Ave neighs/atom = 31.331 Neighbor list builds = 13 Dangerous builds = 0 flag: Temp = 273.439313873598, Press = -0.637784447924352 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6.8 ghost atom cutoff = 6.8 binsize = 3.4, bins = 13 13 13 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6.8 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) = 3.325 | 3.325 | 3.325 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 23000 -2080.109 -2080.109 -2150.6489 -2150.6489 272.99667 272.99667 77042.175 77042.175 -113.27842 -113.27842 24000 -2079.0422 -2079.0422 -2150.4099 -2150.4099 276.20019 276.20019 76846.046 76846.046 57.666121 57.666121 Loop time of 94.6124 on 1 procs for 1000 steps with 2000 atoms Performance: 0.913 ns/day, 26.281 hours/ns, 10.569 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 | 93.835 | 93.835 | 93.835 | 0.0 | 99.18 Neigh | 0.18073 | 0.18073 | 0.18073 | 0.0 | 0.19 Comm | 0.089968 | 0.089968 | 0.089968 | 0.0 | 0.10 Output | 0.0002581 | 0.0002581 | 0.0002581 | 0.0 | 0.00 Modify | 0.44647 | 0.44647 | 0.44647 | 0.0 | 0.47 Other | | 0.05953 | | | 0.06 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2898 ave 2898 max 2898 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 62968 ave 62968 max 62968 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 62968 Ave neighs/atom = 31.484 Neighbor list builds = 12 Dangerous builds = 0 flag: Temp = 273.287027204174, Press = 0.39702554454954 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6.8 ghost atom cutoff = 6.8 binsize = 3.4, bins = 13 13 13 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6.8 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) = 3.325 | 3.325 | 3.325 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 24000 -2079.0422 -2079.0422 -2150.4099 -2150.4099 276.20019 276.20019 76846.046 76846.046 57.666121 57.666121 25000 -2080.2841 -2080.2841 -2150.8042 -2150.8042 272.91998 272.91998 76792.463 76792.463 176.18203 176.18203 Loop time of 93.3178 on 1 procs for 1000 steps with 2000 atoms Performance: 0.926 ns/day, 25.922 hours/ns, 10.716 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 | 92.555 | 92.555 | 92.555 | 0.0 | 99.18 Neigh | 0.17847 | 0.17847 | 0.17847 | 0.0 | 0.19 Comm | 0.088398 | 0.088398 | 0.088398 | 0.0 | 0.09 Output | 0.00016892 | 0.00016892 | 0.00016892 | 0.0 | 0.00 Modify | 0.43631 | 0.43631 | 0.43631 | 0.0 | 0.47 Other | | 0.05991 | | | 0.06 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2856 ave 2856 max 2856 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 62804 ave 62804 max 62804 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 62804 Ave neighs/atom = 31.402 Neighbor list builds = 12 Dangerous builds = 0 flag: Temp = 273.266208619673, Press = -0.403672906306709 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6.8 ghost atom cutoff = 6.8 binsize = 3.4, bins = 13 13 13 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6.8 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) = 3.325 | 3.325 | 3.325 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 25000 -2080.2841 -2080.2841 -2150.8042 -2150.8042 272.91998 272.91998 76792.463 76792.463 176.18203 176.18203 26000 -2080.7808 -2080.7808 -2149.217 -2149.217 264.85508 264.85508 77377.022 77377.022 -496.07503 -496.07503 Loop time of 93.8948 on 1 procs for 1000 steps with 2000 atoms Performance: 0.920 ns/day, 26.082 hours/ns, 10.650 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 | 93.128 | 93.128 | 93.128 | 0.0 | 99.18 Neigh | 0.1775 | 0.1775 | 0.1775 | 0.0 | 0.19 Comm | 0.088244 | 0.088244 | 0.088244 | 0.0 | 0.09 Output | 0.00021726 | 0.00021726 | 0.00021726 | 0.0 | 0.00 Modify | 0.44113 | 0.44113 | 0.44113 | 0.0 | 0.47 Other | | 0.05967 | | | 0.06 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2882 ave 2882 max 2882 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 62564 ave 62564 max 62564 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 62564 Ave neighs/atom = 31.282 Neighbor list builds = 12 Dangerous builds = 0 flag: Temp = 273.263502544424, Press = -0.463530808595147 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6.8 ghost atom cutoff = 6.8 binsize = 3.4, bins = 13 13 13 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6.8 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) = 3.325 | 3.325 | 3.325 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 26000 -2080.7808 -2080.7808 -2149.217 -2149.217 264.85508 264.85508 77377.022 77377.022 -496.07503 -496.07503 27000 -2081.9273 -2081.9273 -2152.2259 -2152.2259 272.06273 272.06273 76620.375 76620.375 318.09126 318.09126 Loop time of 93.8361 on 1 procs for 1000 steps with 2000 atoms Performance: 0.921 ns/day, 26.066 hours/ns, 10.657 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 | 93.051 | 93.051 | 93.051 | 0.0 | 99.16 Neigh | 0.19278 | 0.19278 | 0.19278 | 0.0 | 0.21 Comm | 0.090016 | 0.090016 | 0.090016 | 0.0 | 0.10 Output | 0.00021301 | 0.00021301 | 0.00021301 | 0.0 | 0.00 Modify | 0.44233 | 0.44233 | 0.44233 | 0.0 | 0.47 Other | | 0.06016 | | | 0.06 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2860 ave 2860 max 2860 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 63124 ave 63124 max 63124 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 63124 Ave neighs/atom = 31.562 Neighbor list builds = 13 Dangerous builds = 0 flag: Temp = 273.208252775684, Press = 0.391051430940021 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6.8 ghost atom cutoff = 6.8 binsize = 3.4, bins = 13 13 13 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6.8 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) = 3.325 | 3.325 | 3.325 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 27000 -2081.9273 -2081.9273 -2152.2259 -2152.2259 272.06273 272.06273 76620.375 76620.375 318.09126 318.09126 28000 -2077.5632 -2077.5632 -2145.9938 -2145.9938 264.83371 264.83371 77193.491 77193.491 -169.48238 -169.48238 Loop time of 93.9459 on 1 procs for 1000 steps with 2000 atoms Performance: 0.920 ns/day, 26.096 hours/ns, 10.644 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 | 93.175 | 93.175 | 93.175 | 0.0 | 99.18 Neigh | 0.18066 | 0.18066 | 0.18066 | 0.0 | 0.19 Comm | 0.089753 | 0.089753 | 0.089753 | 0.0 | 0.10 Output | 0.00021901 | 0.00021901 | 0.00021901 | 0.0 | 0.00 Modify | 0.44063 | 0.44063 | 0.44063 | 0.0 | 0.47 Other | | 0.05976 | | | 0.06 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2865 ave 2865 max 2865 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 62552 ave 62552 max 62552 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 62552 Ave neighs/atom = 31.276 Neighbor list builds = 12 Dangerous builds = 0 flag: Temp = 273.124956490873, Press = -0.516144935115752 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6.8 ghost atom cutoff = 6.8 binsize = 3.4, bins = 13 13 13 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6.8 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) = 3.325 | 3.325 | 3.325 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 28000 -2077.5632 -2077.5632 -2145.9938 -2145.9938 264.83371 264.83371 77193.491 77193.491 -169.48238 -169.48238 29000 -2080.3048 -2080.3048 -2150.713 -2150.713 272.48688 272.48688 76849.62 76849.62 -110.75585 -110.75585 Loop time of 93.7417 on 1 procs for 1000 steps with 2000 atoms Performance: 0.922 ns/day, 26.039 hours/ns, 10.668 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 | 92.958 | 92.958 | 92.958 | 0.0 | 99.16 Neigh | 0.19249 | 0.19249 | 0.19249 | 0.0 | 0.21 Comm | 0.089442 | 0.089442 | 0.089442 | 0.0 | 0.10 Output | 0.00017045 | 0.00017045 | 0.00017045 | 0.0 | 0.00 Modify | 0.44159 | 0.44159 | 0.44159 | 0.0 | 0.47 Other | | 0.05967 | | | 0.06 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2892 ave 2892 max 2892 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 62892 ave 62892 max 62892 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 62892 Ave neighs/atom = 31.446 Neighbor list builds = 13 Dangerous builds = 0 flag: Temp = 273.143736404257, Press = 0.397940810633949 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6.8 ghost atom cutoff = 6.8 binsize = 3.4, bins = 13 13 13 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6.8 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) = 3.325 | 3.325 | 3.325 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 29000 -2080.3048 -2080.3048 -2150.713 -2150.713 272.48688 272.48688 76849.62 76849.62 -110.75585 -110.75585 30000 -2078.9125 -2078.9125 -2150.5347 -2150.5347 277.1854 277.1854 77074.954 77074.954 -185.38761 -185.38761 Loop time of 93.5151 on 1 procs for 1000 steps with 2000 atoms Performance: 0.924 ns/day, 25.976 hours/ns, 10.693 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 | 92.748 | 92.748 | 92.748 | 0.0 | 99.18 Neigh | 0.17987 | 0.17987 | 0.17987 | 0.0 | 0.19 Comm | 0.087976 | 0.087976 | 0.087976 | 0.0 | 0.09 Output | 0.00017514 | 0.00017514 | 0.00017514 | 0.0 | 0.00 Modify | 0.43827 | 0.43827 | 0.43827 | 0.0 | 0.47 Other | | 0.06089 | | | 0.07 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2870 ave 2870 max 2870 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 62546 ave 62546 max 62546 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 62546 Ave neighs/atom = 31.273 Neighbor list builds = 12 Dangerous builds = 0 76988.3323577401 LAMMPS calculation completed 0.476042717468407 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6.8 ghost atom cutoff = 6.8 binsize = 3.4, bins = 13 13 13 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6.8 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) = 3.325 | 3.325 | 3.325 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 30000 -2053.6192 -2053.6192 -2136.3203 -2136.3203 320.06191 320.06191 77634.974 77634.974 -103.26224 -103.26224 31000 -2055.1894 -2055.1894 -2137.0551 -2137.0551 316.82865 316.82865 77350.177 77350.177 112.01792 112.01792 Loop time of 80.0669 on 1 procs for 1000 steps with 2000 atoms Performance: 1.079 ns/day, 22.241 hours/ns, 12.490 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 | 79.397 | 79.397 | 79.397 | 0.0 | 99.16 Neigh | 0.18003 | 0.18003 | 0.18003 | 0.0 | 0.22 Comm | 0.078683 | 0.078683 | 0.078683 | 0.0 | 0.10 Output | 0.00016841 | 0.00016841 | 0.00016841 | 0.0 | 0.00 Modify | 0.35801 | 0.35801 | 0.35801 | 0.0 | 0.45 Other | | 0.05298 | | | 0.07 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2866 ave 2866 max 2866 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 62860 ave 62860 max 62860 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 62860 Ave neighs/atom = 31.43 Neighbor list builds = 13 Dangerous builds = 0 77509.7969397805 LAMMPS calculation completed