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 = 3.3023439 3.3023439 3.3023439 Created orthogonal box = (0.0000000 0.0000000 0.0000000) to (33.023439 33.023439 33.023439) 1 by 1 by 1 MPI processor grid Created 2000 atoms using lattice units in orthogonal box = (0.0000000 0.0000000 0.0000000) to (33.023439 33.023439 33.023439) create_atoms CPU = 0.002 seconds WARNING: 'kim_' has been renamed to 'kim '. Please update your input. Initial system volume: 36013.6300215875 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_893505888031_001#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 = 10 10 10 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) = 3.755 | 3.755 | 3.755 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 0 -16107.817 -16107.817 -16183.565 -16183.565 293.15 293.15 36013.63 36013.63 2246.5748 2246.5748 1000 -16028.237 -16028.237 -16096.549 -16096.549 264.37618 264.37618 36067.619 36067.619 7310.7245 7310.7245 Loop time of 542.604 on 1 procs for 1000 steps with 2000 atoms Performance: 0.159 ns/day, 150.723 hours/ns, 1.843 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 | 542.08 | 542.08 | 542.08 | 0.0 | 99.90 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.10103 | 0.10103 | 0.10103 | 0.0 | 0.02 Output | 0.00024275 | 0.00024275 | 0.00024275 | 0.0 | 0.00 Modify | 0.36472 | 0.36472 | 0.36472 | 0.0 | 0.07 Other | | 0.05862 | | | 0.01 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119.00 ave 4119 max 4119 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: 128000.0 ave 128000 max 128000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 128000 Ave neighs/atom = 64.000000 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 = 10 10 10 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) = 3.755 | 3.755 | 3.755 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 1000 -16028.237 -16028.237 -16096.549 -16096.549 264.37618 264.37618 36067.619 36067.619 7310.7245 7310.7245 2000 -16028.07 -16028.07 -16106.015 -16106.015 301.65212 301.65212 36206.144 36206.144 -1003.6887 -1003.6887 Loop time of 566.44 on 1 procs for 1000 steps with 2000 atoms Performance: 0.153 ns/day, 157.344 hours/ns, 1.765 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 | 565.9 | 565.9 | 565.9 | 0.0 | 99.91 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.10132 | 0.10132 | 0.10132 | 0.0 | 0.02 Output | 0.00023745 | 0.00023745 | 0.00023745 | 0.0 | 0.00 Modify | 0.37524 | 0.37524 | 0.37524 | 0.0 | 0.07 Other | | 0.0613 | | | 0.01 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119.00 ave 4119 max 4119 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: 128858.0 ave 128858 max 128858 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 128858 Ave neighs/atom = 64.429000 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 = 10 10 10 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) = 3.755 | 3.755 | 3.755 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 2000 -16028.07 -16028.07 -16106.015 -16106.015 301.65212 301.65212 36206.144 36206.144 -1003.6887 -1003.6887 3000 -16031.051 -16031.051 -16109.093 -16109.093 302.03143 302.03143 36165.491 36165.491 948.4605 948.4605 Loop time of 597.634 on 1 procs for 1000 steps with 2000 atoms Performance: 0.145 ns/day, 166.010 hours/ns, 1.673 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 | 597.05 | 597.05 | 597.05 | 0.0 | 99.90 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.10732 | 0.10732 | 0.10732 | 0.0 | 0.02 Output | 0.00019212 | 0.00019212 | 0.00019212 | 0.0 | 0.00 Modify | 0.41312 | 0.41312 | 0.41312 | 0.0 | 0.07 Other | | 0.06442 | | | 0.01 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119.00 ave 4119 max 4119 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: 128496.0 ave 128496 max 128496 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 128496 Ave neighs/atom = 64.248000 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 = 10 10 10 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) = 3.755 | 3.755 | 3.755 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 3000 -16041.262 -16041.262 -16114.252 -16114.252 282.47676 282.47676 36155.185 36155.185 877.0562 877.0562 4000 -16041.672 -16041.672 -16108.993 -16108.993 260.53645 260.53645 36237.59 36237.59 -3201.4791 -3201.4791 Loop time of 602.938 on 1 procs for 1000 steps with 2000 atoms Performance: 0.143 ns/day, 167.483 hours/ns, 1.659 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 | 602.34 | 602.34 | 602.34 | 0.0 | 99.90 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.10904 | 0.10904 | 0.10904 | 0.0 | 0.02 Output | 0.00019637 | 0.00019637 | 0.00019637 | 0.0 | 0.00 Modify | 0.41945 | 0.41945 | 0.41945 | 0.0 | 0.07 Other | | 0.06679 | | | 0.01 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119.00 ave 4119 max 4119 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: 128384.0 ave 128384 max 128384 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 128384 Ave neighs/atom = 64.192000 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 = 10 10 10 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) = 3.755 | 3.755 | 3.755 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 4000 -16041.672 -16041.672 -16108.993 -16108.993 260.53645 260.53645 36237.59 36237.59 -3201.4791 -3201.4791 5000 -16041.295 -16041.295 -16108.193 -16108.193 258.90299 258.90299 36172.809 36172.809 80.552171 80.552171 Loop time of 587.656 on 1 procs for 1000 steps with 2000 atoms Performance: 0.147 ns/day, 163.238 hours/ns, 1.702 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 | 587.08 | 587.08 | 587.08 | 0.0 | 99.90 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.10549 | 0.10549 | 0.10549 | 0.0 | 0.02 Output | 0.00018619 | 0.00018619 | 0.00018619 | 0.0 | 0.00 Modify | 0.40769 | 0.40769 | 0.40769 | 0.0 | 0.07 Other | | 0.06456 | | | 0.01 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119.00 ave 4119 max 4119 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: 128546.0 ave 128546 max 128546 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 128546 Ave neighs/atom = 64.273000 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 268.644261352592, Press = -345.184322103041 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 = 10 10 10 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) = 3.755 | 3.755 | 3.755 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 5000 -16041.295 -16041.295 -16108.193 -16108.193 258.90299 258.90299 36172.809 36172.809 80.552171 80.552171 6000 -16041.76 -16041.76 -16109.238 -16109.238 261.14624 261.14624 36149.971 36149.971 1266.0818 1266.0818 Loop time of 605.355 on 1 procs for 1000 steps with 2000 atoms Performance: 0.143 ns/day, 168.154 hours/ns, 1.652 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 | 604.73 | 604.73 | 604.73 | 0.0 | 99.90 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.10812 | 0.10812 | 0.10812 | 0.0 | 0.02 Output | 0.00015625 | 0.00015625 | 0.00015625 | 0.0 | 0.00 Modify | 0.44667 | 0.44667 | 0.44667 | 0.0 | 0.07 Other | | 0.06532 | | | 0.01 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119.00 ave 4119 max 4119 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: 128504.0 ave 128504 max 128504 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 128504 Ave neighs/atom = 64.252000 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 273.308178635654, Press = 13.7942044746368 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 = 10 10 10 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) = 3.755 | 3.755 | 3.755 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 6000 -16041.76 -16041.76 -16109.238 -16109.238 261.14624 261.14624 36149.971 36149.971 1266.0818 1266.0818 7000 -16041.91 -16041.91 -16108.275 -16108.275 256.83997 256.83997 36203.477 36203.477 -1234.0731 -1234.0731 Loop time of 597.095 on 1 procs for 1000 steps with 2000 atoms Performance: 0.145 ns/day, 165.860 hours/ns, 1.675 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 | 596.49 | 596.49 | 596.49 | 0.0 | 99.90 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.10832 | 0.10832 | 0.10832 | 0.0 | 0.02 Output | 0.00018761 | 0.00018761 | 0.00018761 | 0.0 | 0.00 Modify | 0.43479 | 0.43479 | 0.43479 | 0.0 | 0.07 Other | | 0.0654 | | | 0.01 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119.00 ave 4119 max 4119 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: 128590.0 ave 128590 max 128590 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 128590 Ave neighs/atom = 64.295000 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 273.298193275066, Press = 25.2798713033504 Neighbor list innfo ... 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 = 10 10 10 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) = 3.755 | 3.755 | 3.755 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 7000 -16031.7 -16031.7 -16102.557 -16102.557 274.22147 274.22147 36202.844 36202.844 -540.42129 -540.42129 8000 -16028.011 -16028.011 -16107.954 -16107.954 309.38511 309.38511 36255.742 36255.742 -3718.2254 -3718.2254 Loop time of 575.802 on 1 procs for 1000 steps with 2000 atoms Performance: 0.150 ns/day, 159.945 hours/ns, 1.737 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 | 575.24 | 575.24 | 575.24 | 0.0 | 99.90 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.10174 | 0.10174 | 0.10174 | 0.0 | 0.02 Output | 0.00020293 | 0.00020293 | 0.00020293 | 0.0 | 0.00 Modify | 0.40284 | 0.40284 | 0.40284 | 0.0 | 0.07 Other | | 0.06187 | | | 0.01 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119.00 ave 4119 max 4119 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: 128534.0 ave 128534 max 128534 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 128534 Ave neighs/atom = 64.267000 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 293.910293147718, Press = -1.42362545730674 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 = 10 10 10 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) = 3.755 | 3.755 | 3.755 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 8000 -16028.011 -16028.011 -16107.954 -16107.954 309.38511 309.38511 36255.742 36255.742 -3718.2254 -3718.2254 9000 -16031.154 -16031.154 -16107.569 -16107.569 295.73382 295.73382 36240.096 36240.096 -2815.8685 -2815.8685 Loop time of 597.233 on 1 procs for 1000 steps with 2000 atoms Performance: 0.145 ns/day, 165.898 hours/ns, 1.674 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 | 596.63 | 596.63 | 596.63 | 0.0 | 99.90 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.10691 | 0.10691 | 0.10691 | 0.0 | 0.02 Output | 0.0001553 | 0.0001553 | 0.0001553 | 0.0 | 0.00 Modify | 0.4311 | 0.4311 | 0.4311 | 0.0 | 0.07 Other | | 0.06301 | | | 0.01 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119.00 ave 4119 max 4119 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: 128392.0 ave 128392 max 128392 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 128392 Ave neighs/atom = 64.196000 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 293.309560100533, Press = 9.321900083617 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 = 10 10 10 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) = 3.755 | 3.755 | 3.755 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 9000 -16031.154 -16031.154 -16107.569 -16107.569 295.73382 295.73382 36240.096 36240.096 -2815.8685 -2815.8685 10000 -16028.278 -16028.278 -16108.554 -16108.554 310.67565 310.67565 36237.752 36237.752 -2641.2284 -2641.2284 Loop time of 594.558 on 1 procs for 1000 steps with 2000 atoms Performance: 0.145 ns/day, 165.155 hours/ns, 1.682 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 | 593.96 | 593.96 | 593.96 | 0.0 | 99.90 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.10639 | 0.10639 | 0.10639 | 0.0 | 0.02 Output | 0.00015667 | 0.00015667 | 0.00015667 | 0.0 | 0.00 Modify | 0.4317 | 0.4317 | 0.4317 | 0.0 | 0.07 Other | | 0.06302 | | | 0.01 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119.00 ave 4119 max 4119 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: 128448.0 ave 128448 max 128448 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 128448 Ave neighs/atom = 64.224000 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 293.339411970284, Press = 1.38057330882386 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 = 10 10 10 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) = 3.755 | 3.755 | 3.755 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 10000 -16028.278 -16028.278 -16108.554 -16108.554 310.67565 310.67565 36237.752 36237.752 -2641.2284 -2641.2284 11000 -16031.027 -16031.027 -16104.388 -16104.388 283.91461 283.91461 36177.632 36177.632 689.14114 689.14114 Loop time of 585.987 on 1 procs for 1000 steps with 2000 atoms Performance: 0.147 ns/day, 162.774 hours/ns, 1.707 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 | 585.4 | 585.4 | 585.4 | 0.0 | 99.90 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.10472 | 0.10472 | 0.10472 | 0.0 | 0.02 Output | 0.00015417 | 0.00015417 | 0.00015417 | 0.0 | 0.00 Modify | 0.42097 | 0.42097 | 0.42097 | 0.0 | 0.07 Other | | 0.06226 | | | 0.01 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119.00 ave 4119 max 4119 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: 128398.0 ave 128398 max 128398 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 128398 Ave neighs/atom = 64.199000 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 293.531318585672, Press = 5.21049709892506 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 = 10 10 10 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) = 3.755 | 3.755 | 3.755 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 11000 -16031.027 -16031.027 -16104.388 -16104.388 283.91461 283.91461 36177.632 36177.632 689.14114 689.14114 12000 -16032.516 -16032.516 -16103.889 -16103.889 276.22029 276.22029 36222.338 36222.338 -1834.6279 -1834.6279 Loop time of 594.821 on 1 procs for 1000 steps with 2000 atoms Performance: 0.145 ns/day, 165.228 hours/ns, 1.681 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 | 594.22 | 594.22 | 594.22 | 0.0 | 99.90 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.10648 | 0.10648 | 0.10648 | 0.0 | 0.02 Output | 0.00016025 | 0.00016025 | 0.00016025 | 0.0 | 0.00 Modify | 0.42775 | 0.42775 | 0.42775 | 0.0 | 0.07 Other | | 0.06288 | | | 0.01 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119.00 ave 4119 max 4119 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: 128558.0 ave 128558 max 128558 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 128558 Ave neighs/atom = 64.279000 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 293.220821997031, Press = 11.2922321442938 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 = 10 10 10 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) = 3.755 | 3.755 | 3.755 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 12000 -16032.516 -16032.516 -16103.889 -16103.889 276.22029 276.22029 36222.338 36222.338 -1834.6279 -1834.6279 13000 -16028.925 -16028.925 -16103.021 -16103.021 286.76029 286.76029 36227.967 36227.967 -1784.4668 -1784.4668 Loop time of 607.012 on 1 procs for 1000 steps with 2000 atoms Performance: 0.142 ns/day, 168.614 hours/ns, 1.647 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 | 606.4 | 606.4 | 606.4 | 0.0 | 99.90 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.10704 | 0.10704 | 0.10704 | 0.0 | 0.02 Output | 0.00015781 | 0.00015781 | 0.00015781 | 0.0 | 0.00 Modify | 0.44404 | 0.44404 | 0.44404 | 0.0 | 0.07 Other | | 0.06405 | | | 0.01 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119.00 ave 4119 max 4119 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: 128584.0 ave 128584 max 128584 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 128584 Ave neighs/atom = 64.292000 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 293.04887945381, Press = 6.760679502826 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 = 10 10 10 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) = 3.755 | 3.755 | 3.755 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 13000 -16028.925 -16028.925 -16103.021 -16103.021 286.76029 286.76029 36227.967 36227.967 -1784.4668 -1784.4668 14000 -16035.003 -16035.003 -16105.721 -16105.721 273.68565 273.68565 36219.235 36219.235 -1771.8764 -1771.8764 Loop time of 573.291 on 1 procs for 1000 steps with 2000 atoms Performance: 0.151 ns/day, 159.248 hours/ns, 1.744 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 | 572.72 | 572.72 | 572.72 | 0.0 | 99.90 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.10303 | 0.10303 | 0.10303 | 0.0 | 0.02 Output | 0.00021751 | 0.00021751 | 0.00021751 | 0.0 | 0.00 Modify | 0.40431 | 0.40431 | 0.40431 | 0.0 | 0.07 Other | | 0.0622 | | | 0.01 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119.00 ave 4119 max 4119 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: 128576.0 ave 128576 max 128576 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 128576 Ave neighs/atom = 64.288000 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 292.846437399795, Press = 5.07597824071742 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 = 10 10 10 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) = 3.755 | 3.755 | 3.755 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 14000 -16035.003 -16035.003 -16105.721 -16105.721 273.68565 273.68565 36219.235 36219.235 -1771.8764 -1771.8764 15000 -16028.657 -16028.657 -16104.515 -16104.515 293.57977 293.57977 36190.197 36190.197 132.61807 132.61807 Loop time of 601.384 on 1 procs for 1000 steps with 2000 atoms Performance: 0.144 ns/day, 167.051 hours/ns, 1.663 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 | 600.77 | 600.77 | 600.77 | 0.0 | 99.90 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.10742 | 0.10742 | 0.10742 | 0.0 | 0.02 Output | 0.00015525 | 0.00015525 | 0.00015525 | 0.0 | 0.00 Modify | 0.43747 | 0.43747 | 0.43747 | 0.0 | 0.07 Other | | 0.06589 | | | 0.01 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119.00 ave 4119 max 4119 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: 128504.0 ave 128504 max 128504 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 128504 Ave neighs/atom = 64.252000 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 292.772744245978, Press = 10.0177560942177 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 = 10 10 10 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) = 3.755 | 3.755 | 3.755 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 15000 -16028.657 -16028.657 -16104.515 -16104.515 293.57977 293.57977 36190.197 36190.197 132.61807 132.61807 16000 -16032.705 -16032.705 -16109.624 -16109.624 297.68209 297.68209 36177.127 36177.127 296.49976 296.49976 Loop time of 580.758 on 1 procs for 1000 steps with 2000 atoms Performance: 0.149 ns/day, 161.322 hours/ns, 1.722 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 | 580.19 | 580.19 | 580.19 | 0.0 | 99.90 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.10232 | 0.10232 | 0.10232 | 0.0 | 0.02 Output | 0.00020224 | 0.00020224 | 0.00020224 | 0.0 | 0.00 Modify | 0.40678 | 0.40678 | 0.40678 | 0.0 | 0.07 Other | | 0.06216 | | | 0.01 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119.00 ave 4119 max 4119 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: 128546.0 ave 128546 max 128546 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 128546 Ave neighs/atom = 64.273000 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 292.780794189319, Press = 5.08472964978663 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 = 10 10 10 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) = 3.755 | 3.755 | 3.755 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 16000 -16032.705 -16032.705 -16109.624 -16109.624 297.68209 297.68209 36177.127 36177.127 296.49976 296.49976 17000 -16029.647 -16029.647 -16106.805 -16106.805 298.60955 298.60955 36222.56 36222.56 -1784.0018 -1784.0018 Loop time of 603.106 on 1 procs for 1000 steps with 2000 atoms Performance: 0.143 ns/day, 167.529 hours/ns, 1.658 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 | 602.5 | 602.5 | 602.5 | 0.0 | 99.90 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.10755 | 0.10755 | 0.10755 | 0.0 | 0.02 Output | 0.00015554 | 0.00015554 | 0.00015554 | 0.0 | 0.00 Modify | 0.43679 | 0.43679 | 0.43679 | 0.0 | 0.07 Other | | 0.06389 | | | 0.01 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119.00 ave 4119 max 4119 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: 128504.0 ave 128504 max 128504 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 128504 Ave neighs/atom = 64.252000 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 292.682752459071, Press = 2.13249559871213 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 = 10 10 10 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) = 3.755 | 3.755 | 3.755 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 17000 -16029.647 -16029.647 -16106.805 -16106.805 298.60955 298.60955 36222.56 36222.56 -1784.0018 -1784.0018 18000 -16030.433 -16030.433 -16105.179 -16105.179 289.2753 289.2753 36213.966 36213.966 -1253.5705 -1253.5705 Loop time of 607.957 on 1 procs for 1000 steps with 2000 atoms Performance: 0.142 ns/day, 168.877 hours/ns, 1.645 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 | 607.34 | 607.34 | 607.34 | 0.0 | 99.90 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.10641 | 0.10641 | 0.10641 | 0.0 | 0.02 Output | 0.00019038 | 0.00019038 | 0.00019038 | 0.0 | 0.00 Modify | 0.44471 | 0.44471 | 0.44471 | 0.0 | 0.07 Other | | 0.064 | | | 0.01 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119.00 ave 4119 max 4119 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: 128450.0 ave 128450 max 128450 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 128450 Ave neighs/atom = 64.225000 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 292.671948664832, Press = 2.93460047094094 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 = 10 10 10 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) = 3.755 | 3.755 | 3.755 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 18000 -16030.433 -16030.433 -16105.179 -16105.179 289.2753 289.2753 36213.966 36213.966 -1253.5705 -1253.5705 19000 -16031.572 -16031.572 -16105.387 -16105.387 285.67163 285.67163 36184.159 36184.159 169.46208 169.46208 Loop time of 605.985 on 1 procs for 1000 steps with 2000 atoms Performance: 0.143 ns/day, 168.329 hours/ns, 1.650 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 | 605.37 | 605.37 | 605.37 | 0.0 | 99.90 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.10615 | 0.10615 | 0.10615 | 0.0 | 0.02 Output | 0.00015158 | 0.00015158 | 0.00015158 | 0.0 | 0.00 Modify | 0.44073 | 0.44073 | 0.44073 | 0.0 | 0.07 Other | | 0.06492 | | | 0.01 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119.00 ave 4119 max 4119 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: 128568.0 ave 128568 max 128568 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 128568 Ave neighs/atom = 64.284000 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 292.618697529956, Press = 4.32690241652718 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 = 10 10 10 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) = 3.755 | 3.755 | 3.755 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 19000 -16031.572 -16031.572 -16105.387 -16105.387 285.67163 285.67163 36184.159 36184.159 169.46208 169.46208 20000 -16029.112 -16029.112 -16106.33 -16106.33 298.84198 298.84198 36188.674 36188.674 -57.703256 -57.703256 Loop time of 594.056 on 1 procs for 1000 steps with 2000 atoms Performance: 0.145 ns/day, 165.016 hours/ns, 1.683 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 | 593.45 | 593.45 | 593.45 | 0.0 | 99.90 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.10657 | 0.10657 | 0.10657 | 0.0 | 0.02 Output | 0.00015785 | 0.00015785 | 0.00015785 | 0.0 | 0.00 Modify | 0.43045 | 0.43045 | 0.43045 | 0.0 | 0.07 Other | | 0.06535 | | | 0.01 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119.00 ave 4119 max 4119 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: 128538.0 ave 128538 max 128538 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 128538 Ave neighs/atom = 64.269000 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 292.633765975054, Press = 2.40196876437796 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 = 10 10 10 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) = 3.755 | 3.755 | 3.755 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 20000 -16029.112 -16029.112 -16106.33 -16106.33 298.84198 298.84198 36188.674 36188.674 -57.703256 -57.703256 21000 -16032.674 -16032.674 -16103.728 -16103.728 274.98669 274.98669 36174.194 36174.194 699.26128 699.26128 Loop time of 582.223 on 1 procs for 1000 steps with 2000 atoms Performance: 0.148 ns/day, 161.729 hours/ns, 1.718 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 | 581.64 | 581.64 | 581.64 | 0.0 | 99.90 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.10356 | 0.10356 | 0.10356 | 0.0 | 0.02 Output | 0.00015525 | 0.00015525 | 0.00015525 | 0.0 | 0.00 Modify | 0.41554 | 0.41554 | 0.41554 | 0.0 | 0.07 Other | | 0.06342 | | | 0.01 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119.00 ave 4119 max 4119 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: 128576.0 ave 128576 max 128576 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 128576 Ave neighs/atom = 64.288000 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 292.836009997422, Press = 4.34016929169535 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 = 10 10 10 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) = 3.755 | 3.755 | 3.755 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 21000 -16032.674 -16032.674 -16103.728 -16103.728 274.98669 274.98669 36174.194 36174.194 699.26128 699.26128 22000 -16031.907 -16031.907 -16106.683 -16106.683 289.39131 289.39131 36151.471 36151.471 1805.1431 1805.1431 Loop time of 590.489 on 1 procs for 1000 steps with 2000 atoms Performance: 0.146 ns/day, 164.025 hours/ns, 1.694 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 | 589.9 | 589.9 | 589.9 | 0.0 | 99.90 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.10475 | 0.10475 | 0.10475 | 0.0 | 0.02 Output | 0.00015508 | 0.00015508 | 0.00015508 | 0.0 | 0.00 Modify | 0.41872 | 0.41872 | 0.41872 | 0.0 | 0.07 Other | | 0.06446 | | | 0.01 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119.00 ave 4119 max 4119 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: 128704.0 ave 128704 max 128704 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 128704 Ave neighs/atom = 64.352000 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 292.967914189212, Press = 4.22248960949526 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 = 10 10 10 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) = 3.755 | 3.755 | 3.755 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 22000 -16031.907 -16031.907 -16106.683 -16106.683 289.39131 289.39131 36151.471 36151.471 1805.1431 1805.1431 23000 -16028.54 -16028.54 -16104.264 -16104.264 293.06051 293.06051 36169.115 36169.115 1075.1572 1075.1572 Loop time of 551.611 on 1 procs for 1000 steps with 2000 atoms Performance: 0.157 ns/day, 153.225 hours/ns, 1.813 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 | 551.08 | 551.08 | 551.08 | 0.0 | 99.90 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.098888 | 0.098888 | 0.098888 | 0.0 | 0.02 Output | 0.00021304 | 0.00021304 | 0.00021304 | 0.0 | 0.00 Modify | 0.37309 | 0.37309 | 0.37309 | 0.0 | 0.07 Other | | 0.06017 | | | 0.01 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119.00 ave 4119 max 4119 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: 128540.0 ave 128540 max 128540 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 128540 Ave neighs/atom = 64.270000 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 292.973203564473, Press = 5.64866560641222 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 = 10 10 10 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) = 3.755 | 3.755 | 3.755 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 23000 -16028.54 -16028.54 -16104.264 -16104.264 293.06051 293.06051 36169.115 36169.115 1075.1572 1075.1572 24000 -16029.957 -16029.957 -16108.105 -16108.105 302.4399 302.4399 36151.662 36151.662 1760.3193 1760.3193 Loop time of 601.258 on 1 procs for 1000 steps with 2000 atoms Performance: 0.144 ns/day, 167.016 hours/ns, 1.663 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 | 600.65 | 600.65 | 600.65 | 0.0 | 99.90 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.1074 | 0.1074 | 0.1074 | 0.0 | 0.02 Output | 0.00015624 | 0.00015624 | 0.00015624 | 0.0 | 0.00 Modify | 0.43902 | 0.43902 | 0.43902 | 0.0 | 0.07 Other | | 0.06553 | | | 0.01 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119.00 ave 4119 max 4119 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: 128574.0 ave 128574 max 128574 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 128574 Ave neighs/atom = 64.287000 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 293.149334773273, Press = 5.45159798187163 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 = 10 10 10 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) = 3.755 | 3.755 | 3.755 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 24000 -16029.957 -16029.957 -16108.105 -16108.105 302.4399 302.4399 36151.662 36151.662 1760.3193 1760.3193 25000 -16029.432 -16029.432 -16108.364 -16108.364 305.47315 305.47315 36210.843 36210.843 -1287.8874 -1287.8874 Loop time of 584.631 on 1 procs for 1000 steps with 2000 atoms Performance: 0.148 ns/day, 162.398 hours/ns, 1.710 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 | 584.04 | 584.04 | 584.04 | 0.0 | 99.90 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.10529 | 0.10529 | 0.10529 | 0.0 | 0.02 Output | 0.00021247 | 0.00021247 | 0.00021247 | 0.0 | 0.00 Modify | 0.42073 | 0.42073 | 0.42073 | 0.0 | 0.07 Other | | 0.06383 | | | 0.01 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119.00 ave 4119 max 4119 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: 128592.0 ave 128592 max 128592 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 128592 Ave neighs/atom = 64.296000 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 293.144244128863, Press = 3.01379197659068 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 = 10 10 10 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) = 3.755 | 3.755 | 3.755 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 25000 -16029.432 -16029.432 -16108.364 -16108.364 305.47315 305.47315 36210.843 36210.843 -1287.8874 -1287.8874 26000 -16031.836 -16031.836 -16110.253 -16110.253 303.48498 303.48498 36167.428 36167.428 751.31475 751.31475 Loop time of 602.815 on 1 procs for 1000 steps with 2000 atoms Performance: 0.143 ns/day, 167.449 hours/ns, 1.659 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 | 602.2 | 602.2 | 602.2 | 0.0 | 99.90 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.10908 | 0.10908 | 0.10908 | 0.0 | 0.02 Output | 0.00020144 | 0.00020144 | 0.00020144 | 0.0 | 0.00 Modify | 0.44081 | 0.44081 | 0.44081 | 0.0 | 0.07 Other | | 0.06589 | | | 0.01 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119.00 ave 4119 max 4119 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: 128492.0 ave 128492 max 128492 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 128492 Ave neighs/atom = 64.246000 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 293.214119195039, Press = 1.02901884699419 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 = 10 10 10 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) = 3.755 | 3.755 | 3.755 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 26000 -16031.836 -16031.836 -16110.253 -16110.253 303.48498 303.48498 36167.428 36167.428 751.31475 751.31475 27000 -16032.707 -16032.707 -16103.658 -16103.658 274.59031 274.59031 36171.418 36171.418 824.2331 824.2331 Loop time of 603.75 on 1 procs for 1000 steps with 2000 atoms Performance: 0.143 ns/day, 167.708 hours/ns, 1.656 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 | 603.13 | 603.13 | 603.13 | 0.0 | 99.90 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.10991 | 0.10991 | 0.10991 | 0.0 | 0.02 Output | 0.00015424 | 0.00015424 | 0.00015424 | 0.0 | 0.00 Modify | 0.44216 | 0.44216 | 0.44216 | 0.0 | 0.07 Other | | 0.06639 | | | 0.01 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119.00 ave 4119 max 4119 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: 128446.0 ave 128446 max 128446 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 128446 Ave neighs/atom = 64.223000 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 293.139804203412, Press = 1.6899323807874 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 = 10 10 10 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) = 3.755 | 3.755 | 3.755 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 27000 -16032.707 -16032.707 -16103.658 -16103.658 274.59031 274.59031 36171.418 36171.418 824.2331 824.2331 28000 -16030.47 -16030.47 -16107.6 -16107.6 298.49816 298.49816 36115.145 36115.145 3748.561 3748.561 Loop time of 593.787 on 1 procs for 1000 steps with 2000 atoms Performance: 0.146 ns/day, 164.941 hours/ns, 1.684 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 | 593.19 | 593.19 | 593.19 | 0.0 | 99.90 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.10759 | 0.10759 | 0.10759 | 0.0 | 0.02 Output | 0.00019094 | 0.00019094 | 0.00019094 | 0.0 | 0.00 Modify | 0.42812 | 0.42812 | 0.42812 | 0.0 | 0.07 Other | | 0.06533 | | | 0.01 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119.00 ave 4119 max 4119 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: 128532.0 ave 128532 max 128532 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 128532 Ave neighs/atom = 64.266000 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 293.16070168207, Press = 0.450909742930747 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 = 10 10 10 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) = 3.755 | 3.755 | 3.755 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 28000 -16030.47 -16030.47 -16107.6 -16107.6 298.49816 298.49816 36115.145 36115.145 3748.561 3748.561 29000 -16032.036 -16032.036 -16107.837 -16107.837 293.35747 293.35747 36147.527 36147.527 1942.8009 1942.8009 Loop time of 551.779 on 1 procs for 1000 steps with 2000 atoms Performance: 0.157 ns/day, 153.272 hours/ns, 1.812 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 | 551.25 | 551.25 | 551.25 | 0.0 | 99.90 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.097755 | 0.097755 | 0.097755 | 0.0 | 0.02 Output | 0.00015616 | 0.00015616 | 0.00015616 | 0.0 | 0.00 Modify | 0.37321 | 0.37321 | 0.37321 | 0.0 | 0.07 Other | | 0.06034 | | | 0.01 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119.00 ave 4119 max 4119 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: 128584.0 ave 128584 max 128584 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 128584 Ave neighs/atom = 64.292000 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 293.126337378912, Press = 1.56885215402729 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 = 10 10 10 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) = 3.755 | 3.755 | 3.755 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 29000 -16032.036 -16032.036 -16107.837 -16107.837 293.35747 293.35747 36147.527 36147.527 1942.8009 1942.8009 30000 -16027.415 -16027.415 -16106.102 -16106.102 304.52367 304.52367 36170.035 36170.035 1021.1544 1021.1544 Loop time of 548.019 on 1 procs for 1000 steps with 2000 atoms Performance: 0.158 ns/day, 152.227 hours/ns, 1.825 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 | 547.5 | 547.5 | 547.5 | 0.0 | 99.90 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.096696 | 0.096696 | 0.096696 | 0.0 | 0.02 Output | 0.00019083 | 0.00019083 | 0.00019083 | 0.0 | 0.00 Modify | 0.36583 | 0.36583 | 0.36583 | 0.0 | 0.07 Other | | 0.05986 | | | 0.01 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119.00 ave 4119 max 4119 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: 128498.0 ave 128498 max 128498 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 128498 Ave neighs/atom = 64.249000 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 293.129033754806, Press = 2.1922425256698 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 = 10 10 10 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) = 3.755 | 3.755 | 3.755 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 30000 -16027.415 -16027.415 -16106.102 -16106.102 304.52367 304.52367 36170.035 36170.035 1021.1544 1021.1544 31000 -16027.422 -16027.422 -16105.062 -16105.062 300.47373 300.47373 36170.954 36170.954 996.00933 996.00933 Loop time of 571.566 on 1 procs for 1000 steps with 2000 atoms Performance: 0.151 ns/day, 158.768 hours/ns, 1.750 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 | 571.01 | 571.01 | 571.01 | 0.0 | 99.90 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.1018 | 0.1018 | 0.1018 | 0.0 | 0.02 Output | 0.00015576 | 0.00015576 | 0.00015576 | 0.0 | 0.00 Modify | 0.39601 | 0.39601 | 0.39601 | 0.0 | 0.07 Other | | 0.06212 | | | 0.01 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119.00 ave 4119 max 4119 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: 128532.0 ave 128532 max 128532 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 128532 Ave neighs/atom = 64.266000 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 293.120938747362, Press = 0.779703909064265 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 = 10 10 10 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) = 3.755 | 3.755 | 3.755 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 31000 -16027.422 -16027.422 -16105.062 -16105.062 300.47373 300.47373 36170.954 36170.954 996.00933 996.00933 32000 -16029.846 -16029.846 -16108.212 -16108.212 303.283 303.283 36166.406 36166.406 1068.1866 1068.1866 Loop time of 576.304 on 1 procs for 1000 steps with 2000 atoms Performance: 0.150 ns/day, 160.085 hours/ns, 1.735 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 | 575.74 | 575.74 | 575.74 | 0.0 | 99.90 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.10087 | 0.10087 | 0.10087 | 0.0 | 0.02 Output | 0.00019307 | 0.00019307 | 0.00019307 | 0.0 | 0.00 Modify | 0.40031 | 0.40031 | 0.40031 | 0.0 | 0.07 Other | | 0.06234 | | | 0.01 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119.00 ave 4119 max 4119 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: 128548.0 ave 128548 max 128548 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 128548 Ave neighs/atom = 64.274000 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 293.175027407988, Press = -0.299332801466656 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 = 10 10 10 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) = 3.755 | 3.755 | 3.755 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 32000 -16029.846 -16029.846 -16108.212 -16108.212 303.283 303.283 36166.406 36166.406 1068.1866 1068.1866 33000 -16030.609 -16030.609 -16105.286 -16105.286 289.00625 289.00625 36183.575 36183.575 303.51721 303.51721 Loop time of 599.82 on 1 procs for 1000 steps with 2000 atoms Performance: 0.144 ns/day, 166.617 hours/ns, 1.667 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 | 599.22 | 599.22 | 599.22 | 0.0 | 99.90 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.10546 | 0.10546 | 0.10546 | 0.0 | 0.02 Output | 0.00015386 | 0.00015386 | 0.00015386 | 0.0 | 0.00 Modify | 0.42954 | 0.42954 | 0.42954 | 0.0 | 0.07 Other | | 0.0643 | | | 0.01 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119.00 ave 4119 max 4119 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: 128466.0 ave 128466 max 128466 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 128466 Ave neighs/atom = 64.233000 Neighbor list builds = 0 Dangerous builds = 0 36188.1003572831 LAMMPS calculation completed 179767, Press = 1.53837025710401 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 = 10 10 10 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) = 3.755 | 3.755 | 3.755 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 33000 -16021.046 -16021.046 -16101.637 -16101.637 311.89338 311.89338 36174.376 36174.376 1272.7534 1272.7534 34000 -16017.727 -16017.727 -16095.48 -16095.48 300.90994 300.90994 36195.174 36195.174 601.36586 601.36586 Loop time of 572.891 on 1 procs for 1000 steps with 2000 atoms Performance: 0.151 ns/day, 159.136 hours/ns, 1.746 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 | 572.33 | 572.33 | 572.33 | 0.0 | 99.90 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.10183 | 0.10183 | 0.10183 | 0.0 | 0.02 Output | 0.00015431 | 0.00015431 | 0.00015431 | 0.0 | 0.00 Modify | 0.40247 | 0.40247 | 0.40247 | 0.0 | 0.07 Other | | 0.06162 | | | 0.01 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119.00 ave 4119 max 4119 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: 128686.0 ave 128686 max 128686 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 128686 Ave neighs/atom = 64.343000 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 313.405541465537, Press = 1.02725943141208 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 = 10 10 10 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) = 3.755 | 3.755 | 3.755 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 34000 -16017.727 -16017.727 -16095.48 -16095.48 300.90994 300.90994 36195.174 36195.174 601.36586 601.36586 35000 -16020.096 -16020.096 -16101.844 -16101.844 316.37611 316.37611 36196.856 36196.856 36.680868 36.680868 Loop time of 595.058 on 1 procs for 1000 steps with 2000 atoms Performance: 0.145 ns/day, 165.294 hours/ns, 1.681 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 | 594.46 | 594.46 | 594.46 | 0.0 | 99.90 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.10638 | 0.10638 | 0.10638 | 0.0 | 0.02 Output | 0.00019619 | 0.00019619 | 0.00019619 | 0.0 | 0.00 Modify | 0.42802 | 0.42802 | 0.42802 | 0.0 | 0.07 Other | | 0.06511 | | | 0.01 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119.00 ave 4119 max 4119 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: 128788.0 ave 128788 max 128788 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 128788 Ave neighs/atom = 64.394000 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 313.450417084389, Press = 1.21604038708938 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 = 10 10 10 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) = 3.755 | 3.755 | 3.755 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 35000 -16020.096 -16020.096 -16101.844 -16101.844 316.37611 316.37611 36196.856 36196.856 36.680868 36.680868 36000 -16020.733 -16020.733 -16102.969 -16102.969 318.26246 318.26246 36150.959 36150.959 2499.7893 2499.7893 Loop time of 588.37 on 1 procs for 1000 steps with 2000 atoms Performance: 0.147 ns/day, 163.436 hours/ns, 1.700 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 | 587.78 | 587.78 | 587.78 | 0.0 | 99.90 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.10522 | 0.10522 | 0.10522 | 0.0 | 0.02 Output | 0.00018372 | 0.00018372 | 0.00018372 | 0.0 | 0.00 Modify | 0.42397 | 0.42397 | 0.42397 | 0.0 | 0.07 Other | | 0.06415 | | | 0.01 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119.00 ave 4119 max 4119 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: 128666.0 ave 128666 max 128666 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 128666 Ave neighs/atom = 64.333000 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 313.378719135675, Press = 1.46101373443025 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 = 10 10 10 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) = 3.755 | 3.755 | 3.755 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 36000 -16020.733 -16020.733 -16102.969 -16102.969 318.26246 318.26246 36150.959 36150.959 2499.7893 2499.7893 37000 -16015.683 -16015.683 -16099.326 -16099.326 323.7073 323.7073 36174.256 36174.256 1659.488 1659.488 Loop time of 604.635 on 1 procs for 1000 steps with 2000 atoms Performance: 0.143 ns/day, 167.954 hours/ns, 1.654 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 | 604.02 | 604.02 | 604.02 | 0.0 | 99.90 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.10886 | 0.10886 | 0.10886 | 0.0 | 0.02 Output | 0.00024017 | 0.00024017 | 0.00024017 | 0.0 | 0.00 Modify | 0.43911 | 0.43911 | 0.43911 | 0.0 | 0.07 Other | | 0.06582 | | | 0.01 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119.00 ave 4119 max 4119 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: 128700.0 ave 128700 max 128700 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 128700 Ave neighs/atom = 64.350000 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 313.385941991663, Press = -1.04848836062703 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 = 10 10 10 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 : 37000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.755 | 3.755 | 3.755 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 37000 -16015.683 -16015.683 -16099.326 -16099.326 323.7073 323.7073 36174.256 36174.256 1659.488 1659.488 38000 -16019.214 -16019.214 -16101.933 -16101.933 320.13055 320.13055 36226.688 36226.688 -1422.7877 -1422.7877 Loop time of 605.457 on 1 procs for 1000 steps with 2000 atoms Performance: 0.143 ns/day, 168.183 hours/ns, 1.652 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 | 604.84 | 604.84 | 604.84 | 0.0 | 99.90 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.10928 | 0.10928 | 0.10928 | 0.0 | 0.02 Output | 0.00019253 | 0.00019253 | 0.00019253 | 0.0 | 0.00 Modify | 0.4432 | 0.4432 | 0.4432 | 0.0 | 0.07 Other | | 0.06583 | | | 0.01 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119.00 ave 4119 max 4119 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: 128724.0 ave 128724 max 128724 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 128724 Ave neighs/atom = 64.362000 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 313.461638735586, Press = -0.524770034208907 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 = 10 10 10 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 : 38000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.755 | 3.755 | 3.755 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 38000 -16019.214 -16019.214 -16101.933 -16101.933 320.13055 320.13055 36226.688 36226.688 -1422.7877 -1422.7877 39000 -16018.953 -16018.953 -16100.422 -16100.422 315.29143 315.29143 36210.404 36210.404 -401.49794 -401.49794 Loop time of 552.352 on 1 procs for 1000 steps with 2000 atoms Performance: 0.156 ns/day, 153.431 hours/ns, 1.810 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 | 551.82 | 551.82 | 551.82 | 0.0 | 99.90 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.097266 | 0.097266 | 0.097266 | 0.0 | 0.02 Output | 0.00019437 | 0.00019437 | 0.00019437 | 0.0 | 0.00 Modify | 0.37495 | 0.37495 | 0.37495 | 0.0 | 0.07 Other | | 0.06005 | | | 0.01 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119.00 ave 4119 max 4119 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: 128536.0 ave 128536 max 128536 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 128536 Ave neighs/atom = 64.268000 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 313.481671680593, Press = 0.935039869793531 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 = 10 10 10 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 : 39000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.755 | 3.755 | 3.755 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 39000 -16018.953 -16018.953 -16100.422 -16100.422 315.29143 315.29143 36210.404 36210.404 -401.49794 -401.49794 40000 -16018.921 -16018.921 -16100.4 -16100.4 315.33163 315.33163 36202.875 36202.875 6.9262535 6.9262535 Loop time of 533.008 on 1 procs for 1000 steps with 2000 atoms Performance: 0.162 ns/day, 148.058 hours/ns, 1.876 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 | 532.5 | 532.5 | 532.5 | 0.0 | 99.91 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.093227 | 0.093227 | 0.093227 | 0.0 | 0.02 Output | 0.00015329 | 0.00015329 | 0.00015329 | 0.0 | 0.00 Modify | 0.35085 | 0.35085 | 0.35085 | 0.0 | 0.07 Other | | 0.05904 | | | 0.01 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119.00 ave 4119 max 4119 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: 128576.0 ave 128576 max 128576 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 128576 Ave neighs/atom = 64.288000 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 313.469848244433, Press = 0.768059513873458 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 = 10 10 10 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 : 40000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.755 | 3.755 | 3.755 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 40000 -16018.921 -16018.921 -16100.4 -16100.4 315.33163 315.33163 36202.875 36202.875 6.9262535 6.9262535 41000 -16021.19 -16021.19 -16100.79 -16100.79 308.06136 308.06136 36212.013 36212.013 -591.57057 -591.57057 Loop time of 532.561 on 1 procs for 1000 steps with 2000 atoms Performance: 0.162 ns/day, 147.934 hours/ns, 1.878 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 | 532.06 | 532.06 | 532.06 | 0.0 | 99.91 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.093077 | 0.093077 | 0.093077 | 0.0 | 0.02 Output | 0.00015318 | 0.00015318 | 0.00015318 | 0.0 | 0.00 Modify | 0.34965 | 0.34965 | 0.34965 | 0.0 | 0.07 Other | | 0.05804 | | | 0.01 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119.00 ave 4119 max 4119 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: 128616.0 ave 128616 max 128616 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 128616 Ave neighs/atom = 64.308000 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 313.489156222692, Press = 0.278572949250125 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 = 10 10 10 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 : 41000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.755 | 3.755 | 3.755 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 41000 -16021.19 -16021.19 -16100.79 -16100.79 308.06136 308.06136 36212.013 36212.013 -591.57057 -591.57057 42000 -16020.655 -16020.655 -16100.718 -16100.718 309.85139 309.85139 36236.902 36236.902 -1891.3869 -1891.3869 Loop time of 532.532 on 1 procs for 1000 steps with 2000 atoms Performance: 0.162 ns/day, 147.926 hours/ns, 1.878 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 | 532.03 | 532.03 | 532.03 | 0.0 | 99.90 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.094855 | 0.094855 | 0.094855 | 0.0 | 0.02 Output | 0.00015589 | 0.00015589 | 0.00015589 | 0.0 | 0.00 Modify | 0.3522 | 0.3522 | 0.3522 | 0.0 | 0.07 Other | | 0.05884 | | | 0.01 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119.00 ave 4119 max 4119 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: 128584.0 ave 128584 max 128584 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 128584 Ave neighs/atom = 64.292000 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 313.458687331797, Press = 0.657983399958004 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 = 10 10 10 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 : 42000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.755 | 3.755 | 3.755 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 42000 -16020.655 -16020.655 -16100.718 -16100.718 309.85139 309.85139 36236.902 36236.902 -1891.3869 -1891.3869 43000 -16019.413 -16019.413 -16101.493 -16101.493 317.65917 317.65917 36169.783 36169.783 1673.2037 1673.2037 Loop time of 531.462 on 1 procs for 1000 steps with 2000 atoms Performance: 0.163 ns/day, 147.628 hours/ns, 1.882 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 | 530.96 | 530.96 | 530.96 | 0.0 | 99.90 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.095223 | 0.095223 | 0.095223 | 0.0 | 0.02 Output | 0.00015804 | 0.00015804 | 0.00015804 | 0.0 | 0.00 Modify | 0.3521 | 0.3521 | 0.3521 | 0.0 | 0.07 Other | | 0.05944 | | | 0.01 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119.00 ave 4119 max 4119 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: 128574.0 ave 128574 max 128574 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 128574 Ave neighs/atom = 64.287000 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 313.458485925308, Press = 1.43357818978028 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 = 10 10 10 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 : 43000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.755 | 3.755 | 3.755 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 43000 -16019.413 -16019.413 -16101.493 -16101.493 317.65917 317.65917 36169.783 36169.783 1673.2037 1673.2037 44000 -16018.888 -16018.888 -16098.378 -16098.378 307.63649 307.63649 36163.734 36163.734 2240.8093 2240.8093 Loop time of 534.906 on 1 procs for 1000 steps with 2000 atoms Performance: 0.162 ns/day, 148.585 hours/ns, 1.869 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 | 534.4 | 534.4 | 534.4 | 0.0 | 99.90 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.095558 | 0.095558 | 0.095558 | 0.0 | 0.02 Output | 0.0001553 | 0.0001553 | 0.0001553 | 0.0 | 0.00 Modify | 0.35391 | 0.35391 | 0.35391 | 0.0 | 0.07 Other | | 0.05924 | | | 0.01 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119.00 ave 4119 max 4119 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: 128672.0 ave 128672 max 128672 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 128672 Ave neighs/atom = 64.336000 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 313.425620909975, Press = -0.491029159139899 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 = 10 10 10 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 : 44000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.755 | 3.755 | 3.755 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 44000 -16018.888 -16018.888 -16098.378 -16098.378 307.63649 307.63649 36163.734 36163.734 2240.8093 2240.8093 45000 -16020.628 -16020.628 -16100.268 -16100.268 308.21582 308.21582 36231.757 36231.757 -1579.3542 -1579.3542 Loop time of 533.859 on 1 procs for 1000 steps with 2000 atoms Performance: 0.162 ns/day, 148.294 hours/ns, 1.873 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 | 533.35 | 533.35 | 533.35 | 0.0 | 99.91 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.096273 | 0.096273 | 0.096273 | 0.0 | 0.02 Output | 0.00015755 | 0.00015755 | 0.00015755 | 0.0 | 0.00 Modify | 0.35227 | 0.35227 | 0.35227 | 0.0 | 0.07 Other | | 0.05845 | | | 0.01 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119.00 ave 4119 max 4119 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: 128822.0 ave 128822 max 128822 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 128822 Ave neighs/atom = 64.411000 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 313.45374080784, Press = 0.223542382138913 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 = 10 10 10 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 : 45000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.755 | 3.755 | 3.755 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 45000 -16020.628 -16020.628 -16100.268 -16100.268 308.21582 308.21582 36231.757 36231.757 -1579.3542 -1579.3542 46000 -16019.899 -16019.899 -16101.626 -16101.626 316.29459 316.29459 36222.175 36222.175 -1066.8313 -1066.8313 Loop time of 549.652 on 1 procs for 1000 steps with 2000 atoms Performance: 0.157 ns/day, 152.681 hours/ns, 1.819 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 | 549.12 | 549.12 | 549.12 | 0.0 | 99.90 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.09916 | 0.09916 | 0.09916 | 0.0 | 0.02 Output | 0.00023001 | 0.00023001 | 0.00023001 | 0.0 | 0.00 Modify | 0.3733 | 0.3733 | 0.3733 | 0.0 | 0.07 Other | | 0.06042 | | | 0.01 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119.00 ave 4119 max 4119 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: 128570.0 ave 128570 max 128570 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 128570 Ave neighs/atom = 64.285000 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 313.386366221889, Press = 1.12221053427041 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 = 10 10 10 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 : 46000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.755 | 3.755 | 3.755 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 46000 -16019.899 -16019.899 -16101.626 -16101.626 316.29459 316.29459 36222.175 36222.175 -1066.8313 -1066.8313 47000 -16018.683 -16018.683 -16100.022 -16100.022 314.79274 314.79274 36184.756 36184.756 958.72474 958.72474 Loop time of 559.436 on 1 procs for 1000 steps with 2000 atoms Performance: 0.154 ns/day, 155.399 hours/ns, 1.788 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 | 558.89 | 558.89 | 558.89 | 0.0 | 99.90 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.10124 | 0.10124 | 0.10124 | 0.0 | 0.02 Output | 0.00015353 | 0.00015353 | 0.00015353 | 0.0 | 0.00 Modify | 0.38802 | 0.38802 | 0.38802 | 0.0 | 0.07 Other | | 0.06172 | | | 0.01 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119.00 ave 4119 max 4119 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: 128606.0 ave 128606 max 128606 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 128606 Ave neighs/atom = 64.303000 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 313.360217397279, Press = 0.512733413286526 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 = 10 10 10 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 : 47000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.755 | 3.755 | 3.755 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 47000 -16018.683 -16018.683 -16100.022 -16100.022 314.79274 314.79274 36184.756 36184.756 958.72474 958.72474 48000 -16021.38 -16021.38 -16100.309 -16100.309 305.46593 305.46593 36188.75 36188.75 632.08411 632.08411 Loop time of 546.237 on 1 procs for 1000 steps with 2000 atoms Performance: 0.158 ns/day, 151.733 hours/ns, 1.831 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 | 545.71 | 545.71 | 545.71 | 0.0 | 99.90 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.097501 | 0.097501 | 0.097501 | 0.0 | 0.02 Output | 0.00015633 | 0.00015633 | 0.00015633 | 0.0 | 0.00 Modify | 0.36963 | 0.36963 | 0.36963 | 0.0 | 0.07 Other | | 0.05942 | | | 0.01 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119.00 ave 4119 max 4119 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: 128662.0 ave 128662 max 128662 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 128662 Ave neighs/atom = 64.331000 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 313.305115124663, Press = 0.685146133468645 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 = 10 10 10 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 : 48000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.755 | 3.755 | 3.755 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 48000 -16021.38 -16021.38 -16100.309 -16100.309 305.46593 305.46593 36188.75 36188.75 632.08411 632.08411 49000 -16016.208 -16016.208 -16098.89 -16098.89 319.98641 319.98641 36162.844 36162.844 2294.3182 2294.3182 Loop time of 597.127 on 1 procs for 1000 steps with 2000 atoms Performance: 0.145 ns/day, 165.869 hours/ns, 1.675 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 | 596.52 | 596.52 | 596.52 | 0.0 | 99.90 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.10791 | 0.10791 | 0.10791 | 0.0 | 0.02 Output | 0.00015518 | 0.00015518 | 0.00015518 | 0.0 | 0.00 Modify | 0.42848 | 0.42848 | 0.42848 | 0.0 | 0.07 Other | | 0.06512 | | | 0.01 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119.00 ave 4119 max 4119 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: 128640.0 ave 128640 max 128640 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 128640 Ave neighs/atom = 64.320000 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 313.294787677862, Press = -1.09424055021128 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 = 10 10 10 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 : 49000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.755 | 3.755 | 3.755 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 49000 -16016.208 -16016.208 -16098.89 -16098.89 319.98641 319.98641 36162.844 36162.844 2294.3182 2294.3182 50000 -16016.745 -16016.745 -16097.656 -16097.656 313.13444 313.13444 36233.598 36233.598 -1371.7929 -1371.7929 Loop time of 602.917 on 1 procs for 1000 steps with 2000 atoms Performance: 0.143 ns/day, 167.477 hours/ns, 1.659 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 | 602.31 | 602.31 | 602.31 | 0.0 | 99.90 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.10877 | 0.10877 | 0.10877 | 0.0 | 0.02 Output | 0.00014988 | 0.00014988 | 0.00014988 | 0.0 | 0.00 Modify | 0.43678 | 0.43678 | 0.43678 | 0.0 | 0.07 Other | | 0.06639 | | | 0.01 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119.00 ave 4119 max 4119 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: 128742.0 ave 128742 max 128742 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 128742 Ave neighs/atom = 64.371000 Neighbor list builds = 0 Dangerous builds = 0 36201.0998233317 LAMMPS calculation completed