LAMMPS (18 Jun 2019) OMP_NUM_THREADS environment is not set. Defaulting to 1 thread. (src/comm.cpp:88) using 1 OpenMP thread(s) per MPI task Lattice spacing in x,y,z = 5.36353 5.36353 5.36353 Created orthogonal box = (0 0 0) to (53.6353 53.6353 53.6353) 1 by 1 by 1 MPI processor grid Created 4000 atoms create_atoms CPU = 0.000360012 secs Initial system volume: 154294.981313303 Angstroms^3 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 20.5307 ghost atom cutoff = 20.5307 binsize = 10.2653, bins = 6 6 6 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 20.5307 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) = 20.93 | 20.93 | 20.93 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 0 -4308.0527 -4308.0527 -4459.5852 -4459.5852 293.15 293.15 154294.98 154294.98 1049.0015 1049.0015 1000 -4134.301 -4134.301 -4290.1578 -4290.1578 301.51546 301.51546 158667.7 158667.7 166.98544 166.98544 Loop time of 57.309 on 1 procs for 1000 steps with 4000 atoms Performance: 1.508 ns/day, 15.919 hours/ns, 17.449 timesteps/s 41.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 56.431 | 56.431 | 56.431 | 0.0 | 98.47 Neigh | 0.25043 | 0.25043 | 0.25043 | 0.0 | 0.44 Comm | 0.26551 | 0.26551 | 0.26551 | 0.0 | 0.46 Output | 4.5061e-05 | 4.5061e-05 | 4.5061e-05 | 0.0 | 0.00 Modify | 0.33608 | 0.33608 | 0.33608 | 0.0 | 0.59 Other | | 0.02577 | | | 0.04 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 17437 ave 17437 max 17437 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 3.76145e+06 ave 3.76145e+06 max 3.76145e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 3761448 Ave neighs/atom = 940.362 Neighbor list builds = 1 Dangerous builds = 0 flag: Temp = 0, Press = 0 Setting up Verlet run ... Unit style : metal Current step : 1000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 20.94 | 20.94 | 20.94 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 1000 -4134.301 -4134.301 -4290.1578 -4290.1578 301.51546 301.51546 158667.7 158667.7 166.98544 166.98544 2000 -4153.3564 -4153.3564 -4303.003 -4303.003 289.50153 289.50153 158118.45 158118.45 667.41967 667.41967 Loop time of 52.6742 on 1 procs for 1000 steps with 4000 atoms Performance: 1.640 ns/day, 14.632 hours/ns, 18.985 timesteps/s 43.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 51.978 | 51.978 | 51.978 | 0.0 | 98.68 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.25152 | 0.25152 | 0.25152 | 0.0 | 0.48 Output | 4.1962e-05 | 4.1962e-05 | 4.1962e-05 | 0.0 | 0.00 Modify | 0.39801 | 0.39801 | 0.39801 | 0.0 | 0.76 Other | | 0.04625 | | | 0.09 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 17437 ave 17437 max 17437 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 3.75594e+06 ave 3.75594e+06 max 3.75594e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 3755938 Ave neighs/atom = 938.985 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 0, Press = 0 Setting up Verlet run ... Unit style : metal Current step : 2000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 20.94 | 20.94 | 20.94 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 2000 -4153.3564 -4153.3564 -4303.003 -4303.003 289.50153 289.50153 158118.45 158118.45 667.41967 667.41967 3000 -4145.5033 -4145.5033 -4296.9528 -4296.9528 292.9892 292.9892 158447.15 158447.15 268.47244 268.47244 Loop time of 54.6611 on 1 procs for 1000 steps with 4000 atoms Performance: 1.581 ns/day, 15.184 hours/ns, 18.295 timesteps/s 41.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 54.056 | 54.056 | 54.056 | 0.0 | 98.89 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.24199 | 0.24199 | 0.24199 | 0.0 | 0.44 Output | 4.5061e-05 | 4.5061e-05 | 4.5061e-05 | 0.0 | 0.00 Modify | 0.29723 | 0.29723 | 0.29723 | 0.0 | 0.54 Other | | 0.06593 | | | 0.12 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 17437 ave 17437 max 17437 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 3.76404e+06 ave 3.76404e+06 max 3.76404e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 3764038 Ave neighs/atom = 941.01 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 0, Press = 0 Setting up Verlet run ... Unit style : metal Current step : 3000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 20.94 | 20.94 | 20.94 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 3000 -4145.5033 -4145.5033 -4296.9528 -4296.9528 292.9892 292.9892 158447.15 158447.15 268.47244 268.47244 4000 -4155.4743 -4155.4743 -4302.479 -4302.479 284.39055 284.39055 158365.59 158365.59 136.04395 136.04395 Loop time of 54.2409 on 1 procs for 1000 steps with 4000 atoms Performance: 1.593 ns/day, 15.067 hours/ns, 18.436 timesteps/s 42.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 53.495 | 53.495 | 53.495 | 0.0 | 98.62 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.24913 | 0.24913 | 0.24913 | 0.0 | 0.46 Output | 5.4121e-05 | 5.4121e-05 | 5.4121e-05 | 0.0 | 0.00 Modify | 0.4267 | 0.4267 | 0.4267 | 0.0 | 0.79 Other | | 0.07022 | | | 0.13 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 17437 ave 17437 max 17437 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 3.75938e+06 ave 3.75938e+06 max 3.75938e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 3759378 Ave neighs/atom = 939.845 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 0, Press = 0 Setting up Verlet run ... Unit style : metal Current step : 4000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 20.94 | 20.94 | 20.94 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 4000 -4155.4743 -4155.4743 -4302.479 -4302.479 284.39055 284.39055 158365.59 158365.59 136.04395 136.04395 5000 -4142.914 -4142.914 -4296.0121 -4296.0121 296.17864 296.17864 158696.06 158696.06 -209.23158 -209.23158 Loop time of 48.9911 on 1 procs for 1000 steps with 4000 atoms Performance: 1.764 ns/day, 13.609 hours/ns, 20.412 timesteps/s 47.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 48.405 | 48.405 | 48.405 | 0.0 | 98.80 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.28178 | 0.28178 | 0.28178 | 0.0 | 0.58 Output | 3.2902e-05 | 3.2902e-05 | 3.2902e-05 | 0.0 | 0.00 Modify | 0.27849 | 0.27849 | 0.27849 | 0.0 | 0.57 Other | | 0.02597 | | | 0.05 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 17437 ave 17437 max 17437 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 3.76054e+06 ave 3.76054e+06 max 3.76054e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 3760542 Ave neighs/atom = 940.135 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 294.52554579409, Press = -66.6343248979237 Setting up Verlet run ... Unit style : metal Current step : 5000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 20.94 | 20.94 | 20.94 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 5000 -4142.914 -4142.914 -4296.0121 -4296.0121 296.17864 296.17864 158696.06 158696.06 -209.23158 -209.23158 6000 -4151.4988 -4151.4988 -4300.8212 -4300.8212 288.87434 288.87434 158332.59 158332.59 308.59497 308.59497 Loop time of 48.4964 on 1 procs for 1000 steps with 4000 atoms Performance: 1.782 ns/day, 13.471 hours/ns, 20.620 timesteps/s 47.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 47.735 | 47.735 | 47.735 | 0.0 | 98.43 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.30272 | 0.30272 | 0.30272 | 0.0 | 0.62 Output | 3.3855e-05 | 3.3855e-05 | 3.3855e-05 | 0.0 | 0.00 Modify | 0.39302 | 0.39302 | 0.39302 | 0.0 | 0.81 Other | | 0.06616 | | | 0.14 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 17437 ave 17437 max 17437 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 3.75615e+06 ave 3.75615e+06 max 3.75615e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 3756146 Ave neighs/atom = 939.037 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 293.672791371774, Press = -2.36791549205117 Setting up Verlet run ... Unit style : metal Current step : 6000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 20.94 | 20.94 | 20.94 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 6000 -4151.4988 -4151.4988 -4300.8212 -4300.8212 288.87434 288.87434 158332.59 158332.59 308.59497 308.59497 7000 -4148.5812 -4148.5812 -4302.6144 -4302.6144 297.98766 297.98766 158331.89 158331.89 221.99952 221.99952 Loop time of 48.0096 on 1 procs for 1000 steps with 4000 atoms Performance: 1.800 ns/day, 13.336 hours/ns, 20.829 timesteps/s 47.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 47.318 | 47.318 | 47.318 | 0.0 | 98.56 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.30256 | 0.30256 | 0.30256 | 0.0 | 0.63 Output | 3.314e-05 | 3.314e-05 | 3.314e-05 | 0.0 | 0.00 Modify | 0.34308 | 0.34308 | 0.34308 | 0.0 | 0.71 Other | | 0.04604 | | | 0.10 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 Nghost: 17437 ave 17437 max 17437 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 3.7502e+06 ave 3.7502e+06 max 3.7502e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 3750202 Ave neighs/atom = 937.551 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 333.38430671192, Press = -2.41136090401753 Setting up Verlet run ... Unit style : metal Current step : 7000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 20.94 | 20.94 | 20.94 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 7000 -4104.3028 -4104.3028 -4275.0541 -4275.0541 330.32999 330.32999 159421.46 159421.46 -539.82869 -539.82869 8000 -4102.5379 -4102.5379 -4274.4197 -4274.4197 332.51686 332.51686 158836.56 158836.56 780.66293 780.66293 Loop time of 49.7452 on 1 procs for 1000 steps with 4000 atoms Performance: 1.737 ns/day, 13.818 hours/ns, 20.102 timesteps/s 46.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 49.124 | 49.124 | 49.124 | 0.0 | 98.75 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.22261 | 0.22261 | 0.22261 | 0.0 | 0.45 Output | 3.5048e-05 | 3.5048e-05 | 3.5048e-05 | 0.0 | 0.00 Modify | 0.37278 | 0.37278 | 0.37278 | 0.0 | 0.75 Other | | 0.02622 | | | 0.05 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 17437 ave 17437 max 17437 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 3.74471e+06 ave 3.74471e+06 max 3.74471e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 3744706 Ave neighs/atom = 936.177 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 333.409923260417, Press = 3.66235846876741 Setting up Verlet run ... Unit style : metal Current step : 8000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 20.94 | 20.94 | 20.94 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 8000 -4102.5379 -4102.5379 -4274.4197 -4274.4197 332.51686 332.51686 158836.56 158836.56 780.66293 780.66293 9000 -4103.1011 -4103.1011 -4273.5387 -4273.5387 329.72313 329.72313 159294.99 159294.99 -189.07877 -189.07877 Loop time of 50.0765 on 1 procs for 1000 steps with 4000 atoms Performance: 1.725 ns/day, 13.910 hours/ns, 19.969 timesteps/s 48.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 49.312 | 49.312 | 49.312 | 0.0 | 98.47 Neigh | 0.18698 | 0.18698 | 0.18698 | 0.0 | 0.37 Comm | 0.16928 | 0.16928 | 0.16928 | 0.0 | 0.34 Output | 2.6941e-05 | 2.6941e-05 | 2.6941e-05 | 0.0 | 0.00 Modify | 0.28252 | 0.28252 | 0.28252 | 0.0 | 0.56 Other | | 0.1253 | | | 0.25 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 17437 ave 17437 max 17437 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 3.74977e+06 ave 3.74977e+06 max 3.74977e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 3749768 Ave neighs/atom = 937.442 Neighbor list builds = 1 Dangerous builds = 0 flag: Temp = 333.512847755594, Press = 0.265387661205797 Setting up Verlet run ... Unit style : metal Current step : 9000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 20.94 | 20.94 | 20.94 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 9000 -4103.1011 5.0537 -4125.0537 -4288.2532 -4288.2532 315.72054 315.72054 158708.79 158708.79 248.23685 248.23685 10000 -4125.5656 -4125.5656 -4286.4316 -4286.4316 311.2063 311.2063 158938.88 158938.88 -187.14021 -187.14021 Loop time of 44.8385 on 1 procs for 1000 steps with 4000 atoms Performance: 1.927 ns/day, 12.455 hours/ns, 22.302 timesteps/s 51.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 44.349 | 44.349 | 44.349 | 0.0 | 98.91 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.20197 | 0.20197 | 0.20197 | 0.0 | 0.45 Output | 3.3855e-05 | 3.3855e-05 | 3.3855e-05 | 0.0 | 0.00 Modify | 0.24159 | 0.24159 | 0.24159 | 0.0 | 0.54 Other | | 0.04596 | | | 0.10 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 17437 ave 17437 max 17437 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 3.75615e+06 ave 3.75615e+06 max 3.75615e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 3756148 Ave neighs/atom = 939.037 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 313.096843474896, Press = 0.573623676962348 Setting up Verlet run ... Unit style : metal Current step : 10000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 20.94 | 20.94 | 20.94 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 10000 -4125.5656 -4125.5656 -4286.4316 -4286.4316 311.2063 311.2063 158938.88 158938.88 -187.14021 -187.14021 11000 -4128.6178 -4128.6178 -4291.0285 -4291.0285 314.19449 314.19449 158857.27 158857.27 -252.07824 -252.07824 Loop time of 45.566 on 1 procs for 1000 steps with 4000 atoms Performance: 1.896 ns/day, 12.657 hours/ns, 21.946 timesteps/s 50.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 45.035 | 45.035 | 45.035 | 0.0 | 98.84 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.1818 | 0.1818 | 0.1818 | 0.0 | 0.40 Output | 3.4094e-05 | 3.4094e-05 | 3.4094e-05 | 0.0 | 0.00 Modify | 0.28268 | 0.28268 | 0.28268 | 0.0 | 0.62 Other | | 0.06629 | | | 0.15 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 17437 ave 17437 max 17437 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 3.75228e+06 ave 3.75228e+06 max 3.75228e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 3752278 Ave neighs/atom = 938.069 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 313.240141468271, Press = 0.502505247189355 Setting up Verlet run ... Unit style : metal Current step : 11000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 20.94 | 20.94 | 20.94 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 11000 -4128.6178 -4128.6178 -4291.0285 -4291.0285 314.19449 314.19449 158857.27 158857.27 -252.07824 -252.07824 12000 -4124.2981 -4124.2981 -4286.1626 -4286.1626 313.13801 313.13801 158800.08 158800.08 156.58531 156.58531 Loop time of 48.6734 on 1 procs for 1000 steps with 4000 atoms Performance: 1.775 ns/day, 13.520 hours/ns, 20.545 timesteps/s 50.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 47.734 | 47.734 | 47.734 | 0.0 | 98.07 Neigh | 0.16403 | 0.16403 | 0.16403 | 0.0 | 0.34 Comm | 0.3057 | 0.3057 | 0.3057 | 0.0 | 0.63 Output | 3.4094e-05 | 3.4094e-05 | 3.4094e-05 | 0.0 | 0.00 Modify | 0.40261 | 0.40261 | 0.40261 | 0.0 | 0.83 Other | | 0.0667 | | | 0.14 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 17437 ave 17437 max 17437 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 3.75555e+06 ave 3.75555e+06 max 3.75555e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 3755550 Ave neighs/atom = 938.888 Neighbor list builds = 1 Dangerous builds = 0 flag: Temp = 313.047270549787, Press = 0.310877177935361 Setting up Verlet run ... Unit style : metal Current step : 12000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 20.94 | 20.94 | 20.94 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 12000 -4124.2981 -4124.2981 -4286.1626 -4286.1626 313.13801 313.13801 158800.08 158800.08 156.58531 156.58531 13000 -4127.2736 -4127.2736 -4288.2984 -4288.2984 311.51337 311.51337 158855.89 158855.89 -101.82412 -101.82412 Loop time of 45.212 on 1 procs for 1000 steps with 4000 atoms Performance: 1.911 ns/day, 12.559 hours/ns, 22.118 timesteps/s 50.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 44.613 | 44.613 | 44.613 | 0.0 | 98.67 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.22176 | 0.22176 | 0.22176 | 0.0 | 0.49 Output | 3.2902e-05 | 3.2902e-05 | 3.2902e-05 | 0.0 | 0.00 Modify | 0.34177 | 0.34177 | 0.34177 | 0.0 | 0.76 Other | | 0.03597 | | | 0.08 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 17437 ave 17437 max 17437 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 3.75375e+06 ave 3.75375e+06 max 3.75375e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 3753754 Ave neighs/atom = 938.438 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 312.885911310574, Press = -1.75769022798341 Setting up Verlet run ... Unit style : metal Current step : 13000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 20.94 | 20.94 | 20.94 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 13000 -4127.2736 -4127.2736 -4288.2984 -4288.2984 311.51337 311.51337 158855.89 158855.89 -101.82412 -101.82412 14000 -4125.5904 -4125.5904 -4287.5696 -4287.5696 313.3598 313.3598 158871.08 158871.08 -74.291451 -74.291451 Loop time of 43.737 on 1 procs for 1000 steps with 4000 atoms Performance: 1.975 ns/day, 12.149 hours/ns, 22.864 timesteps/s 52.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 43.164 | 43.164 | 43.164 | 0.0 | 98.69 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.22406 | 0.22406 | 0.22406 | 0.0 | 0.51 Output | 3.4094e-05 | 3.4094e-05 | 3.4094e-05 | 0.0 | 0.00 Modify | 0.32236 | 0.32236 | 0.32236 | 0.0 | 0.74 Other | | 0.02615 | | | 0.06 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 17437 ave 17437 max 17437 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 3.75343e+06 ave 3.75343e+06 max 3.75343e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 3753426 Ave neighs/atom = 938.356 Neighbor list builds ngerous builds = 0 flag: Temp = 332.63324295986, Press = 0.554915042903993 Setting up Verlet run ... Unit style : metal Current step : 14000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 20.94 | 20.94 | 20.94 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 14000 -4112.67 -4112.67 -4278.9261 -4278.9261 321.63357 321.63357 158766.95 158766.95 641.48361 641.48361 15000 -4101.3258 -4101.3258 -4272.6761 -4272.6761 331.48874 331.48874 159353.02 159353.02 -258.03754 -258.03754 Loop time of 40.432 on 1 procs for 1000 steps with 4000 atoms Performance: 2.137 ns/day, 11.231 hours/ns, 24.733 timesteps/s 57.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 39.97 | 39.97 | 39.97 | 0.0 | 98.86 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.14304 | 0.14304 | 0.14304 | 0.0 | 0.35 Output | 3.314e-05 | 3.314e-05 | 3.314e-05 | 0.0 | 0.00 Modify | 0.29267 | 0.29267 | 0.29267 | 0.0 | 0.72 Other | | 0.02605 | | | 0.06 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 17437 ave 17437 max 17437 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 3.75407e+06 ave 3.75407e+06 max 3.75407e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 3754072 Ave neighs/atom = 938.518 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 332.562171547913, Press = -0.182037021271699 Setting up Verlet run ... Unit style : metal Current step : 15000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 20.94 | 20.94 | 20.94 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 15000 -4101.3258 -4101.3258 -4272.6761 -4272.6761 331.48874 331.48874 159353.02 159353.02 -258.03754 -258.03754 16000 -4106.3565 -4106.3565 -4278.3209 -4278.3209 332.67677 332.67677 159045.26 159045.26 98.023726 98.023726 Loop time of 39.4194 on 1 procs for 1000 steps with 4000 atoms Performance: 2.192 ns/day, 10.950 hours/ns, 25.368 timesteps/s 58.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 38.929 | 38.929 | 38.929 | 0.0 | 98.75 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.16244 | 0.16244 | 0.16244 | 0.0 | 0.41 Output | 3.314e-05 | 3.314e-05 | 3.314e-05 | 0.0 | 0.00 Modify | 0.30206 | 0.30206 | 0.30206 | 0.0 | 0.77 Other | | 0.02631 | | | 0.07 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 17437 ave 17437 max 17437 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 3.74513e+06 ave 3.74513e+06 max 3.74513e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 3745134 Ave neighs/atom = 936.284 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 332.612063745926, Press = -0.196468049651824 Setting up Verlet run ... Unit style : metal Current step : 16000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 20.94 | 20.94 | 20.94 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 16000 -4106.3565 -4106.3565 -4278.3209 -4278.3209 332.67677 332.67677 159045.26 159045.26 98.023726 98.023726 17000 -4106.3521 -4106.3521 -4277.1147 -4277.1147 330.35181 330.35181 159175.07 159175.07 -114.78687 -114.78687 Loop time of 39.3205 on 1 procs for 1000 steps with 4000 atoms Performance: 2.197 ns/day, 10.922 hours/ns, 25.432 timesteps/s 58.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 38.812 | 38.812 | 38.812 | 0.0 | 98.71 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.18129 | 0.18129 | 0.18129 | 0.0 | 0.46 Output | 3.5048e-05 | 3.5048e-05 | 3.5048e-05 | 0.0 | 0.00 Modify | 0.30093 | 0.30093 | 0.30093 | 0.0 | 0.77 Other | | 0.02612 | | | 0.07 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 17437 ave 17437 max 17437 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 3.74959e+06 ave 3.74959e+06 max 3.74959e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 3749594 Ave neighs/atom = 937.399 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 332.680747842157, Press = 0.0633616135740166 Setting up Verlet run ... Unit style : metal Current step : 17000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 20.94 | 20.94 | 20.94 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 17000 -4106.3521 -4106.3521 -4277.1147 -4277.1147 330.35181 330.35181 159175.07 159175.07 -114.78687 -114.78687 18000 -4102.0123 -4102.0123 -4271.8032 -4271.8032 328.47203 328.47203 159219.77 159219.77 67.764018 67.764018 Loop time of 40.1856 on 1 procs for 1000 steps with 4000 atoms Performance: 2.150 ns/day, 11.163 hours/ns, 24.885 timesteps/s 57.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 39.756 | 39.756 | 39.756 | 0.0 | 98.93 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.14117 | 0.14117 | 0.14117 | 0.0 | 0.35 Output | 3.2902e-05 | 3.2902e-05 | 3.2902e-05 | 0.0 | 0.00 Modify | 0.26228 | 0.26228 | 0.26228 | 0.0 | 0.65 Other | | 0.02599 | | | 0.06 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 17437 ave 17437 max 17437 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 3.74835e+06 ave 3.74835e+06 max 3.74835e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 3748346 Ave neighs/atom = 937.087 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 332.740242259008, Press = 0.852188569303469 Setting up Verlet run ... Unit style : metal Current step : 18000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 20.94 | 20.94 | 20.94 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 18000 -4102.0123 -4102.0123 -4271.8032 -4271.8032 328.47203 328.47203 159219.77 159219.77 67.764018 67.764018 19000 -4101.6622 -4101.6622 -4277.3957 -4277.3957 339.96823 339.96823 158957.96 158957.96 366.13652 366.13652 Loop time of 39.7927 on 1 procs for 1000 steps with 4000 atoms Performance: 2.171 ns/day, 11.054 hours/ns, 25.130 timesteps/s 61.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 39.205 | 39.205 | 39.205 | 0.0 | 98.52 Neigh | 0.16627 | 0.16627 | 0.16627 | 0.0 | 0.42 Comm | 0.17383 | 0.17383 | 0.17383 | 0.0 | 0.44 Output | 3.2902e-05 | 3.2902e-05 | 3.2902e-05 | 0.0 | 0.00 Modify | 0.18198 | 0.18198 | 0.18198 | 0.0 | 0.46 Other | | 0.06603 | | | 0.17 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 17437 ave 17437 max 17437 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 3.7502e+06 ave 3.7502e+06 max 3.7502e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 3750198 Ave neighs/atom = 937.549 Neighbor list builds = 1 Dangerous builds = 0 flag: Temp = 332.800391278453, Press = -1.29767914205689 Setting up Verlet run ... Unit style : metal Current step : 19000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 20.94 | 20.94 | 20.94 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 19000 -4101.6622 -4101.6622 -4277.3957 -4277.3957 339.96823 339.96823 158957.96 158957.96 366.13652 366.13652 20000 -4107.6149 -4107.6149 -4274.7511 -4274.7511 323.33623 323.33623 159384.59 159384.59 -472.66852 -472.66852 Loop time of 40.8039 on 1 procs for 1000 steps with 4000 atoms Performance: 2.117 ns/day, 11.334 hours/ns, 24.507 timesteps/s 56.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 40.346 | 40.346 | 40.346 | 0.0 | 98.88 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.19136 | 0.19136 | 0.19136 | 0.0 | 0.47 Output | 3.3855e-05 | 3.3855e-05 | 3.3855e-05 | 0.0 | 0.00 Modify | 0.22091 | 0.22091 | 0.22091 | 0.0 | 0.54 Other | | 0.04595 | | | 0.11 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 17437 ave 17437 max 17437 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 3.75123e+06 ave 3.75123e+06 max 3.75123e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 3751234 Ave neighs/atom = 937.808 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 332.743886416649, Press = -0.0897621272727003 Setting up Verlet run ... Unit style : metal Current step : 20000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 20.94 | 20.94 | 20.94 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 20000 -4107.6149 -4107.6149 -4274.7511 -4274.7511 323.33623 323.33623 159384.59 159384.59 -472.66852 -472.66852 21000 -4108.9128 -4108.9128 -4278.5818 -4278.5818 328.23618 328.23618 158822.37 158822.37 562.20284 562.20284 Loop time of 38.4935 on 1 procs for 1000 steps with 4000 atoms Performance: 2.245 ns/day, 10.693 hours/ns, 25.978 timesteps/s 60.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 37.983 | 37.983 | 37.983 | 0.0 | 98.67 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.20219 | 0.20219 | 0.20219 | 0.0 | 0.53 Output | 3.314e-05 | 3.314e-05 | 3.314e-05 | 0.0 | 0.00 Modify | 0.2624 | 0.2624 | 0.2624 | 0.0 | 0.68 Other | | 0.04633 | | | 0.12 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 17437 ave 17437 max 17437 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 3.74508e+06 ave 3.74508e+06 max 3.74508e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 3745078 Ave neighs/atom = 936.269 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 332.723676326396, Press = 1.42009140711498 Setting up Verlet run ... Unit style : metal Current step : 21000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 20.94 | 20.94 | 20.94 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 21000 -4108.9128 -4108.9128 -4278.5818 -4278.5818 328.23618 328.23618 158822.37 158822.37 562.20284 562.20284 22000 -4103.8677 -4103.8677 -4277.042 -4277.042 335.01753 335.01753 158978.79 158978.79 323.80355 323.80355 Loop time of 39.4017 on 1 procs for 1000 steps with 4000 atoms Performance: 2.193 ns/day, 10.945 hours/ns, 25.380 timesteps/s 58.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 38.932 | 38.932 | 38.932 | 0.0 | 98.81 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.18184 | 0.18184 | 0.18184 | 0.0 | 0.46 Output | 2.6941e-05 | 2.6941e-05 | 2.6941e-05 | 0.0 | 0.00 Modify | 0.24168 | 0.24168 | 0.24168 | 0.0 | 0.61 Other | | 0.04662 | | | 0.12 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 17437 ave 17437 max 17437 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 3.75396e+06 ave 3.75396e+06 max 3.75396e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 3753956 Ave neighs/atom = 938.489 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 332.810682569847, Press = -0.177242919034963 Setting up Verlet run ... Unit style : metal Current step : 22000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 20.94 | 20.94 | 20.94 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 22000 -4103.8677 -4103.8677 -4277.042 -4277.042 335.01753 335.01753 158978.79 158978.79 323.80355 323.80355 23000 -4106.2094 -4106.2094 -4278.1594 -4278.1594 332.64904 332.64904 159183.36 159183.36 -173.25663 -173.25663 Loop time of 37.7675 on 1 procs for 1000 steps with 4000 atoms Performance: 2.288 ns/day, 10.491 hours/ns, 26.478 timesteps/s 61.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 37.174 | 37.174 | 37.174 | 0.0 | 98.43 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.22517 | 0.22517 | 0.22517 | 0.0 | 0.60 Output | 3.4094e-05 | 3.4094e-05 | 3.4094e-05 | 0.0 | 0.00 Modify | 0.3223 | 0.3223 | 0.3223 | 0.0 | 0.85 Other | | 0.04614 | | | 0.12 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 17437 ave 17437 max 17437 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 3.75111e+06 ave 3.75111e+06 max 3.75111e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 3751108 Ave neighs/atom = 937.777 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 332.799016224559, Press = 0.642475150549858 Setting up Verlet run ... Unit style : metal Current step : 23000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 20.94 | 20.94 | 20.94 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 23000 -4106.2094 -4106.2094 -4278.1594 -4278.1594 332.64904 332.64904 159183.36 159183.36 -173.25663 -173.25663 24000 -4103.3906 -4103.3906 -4277.3602 -4277.3602 336.55611 336.55611 159053.33 159053.33 154.92748 154.92748 Loop time of 37.9156 on 1 procs for 1000 steps with 4000 atoms Performance: 2.279 ns/day, 10.532 hours/ns, 26.374 timesteps/s 61.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 37.505 | 37.505 | 37.505 | 0.0 | 98.92 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.16202 | 0.16202 | 0.16202 | 0.0 | 0.43 Output | 3.314e-05 | 3.314e-05 | 3.314e-05 | 0.0 | 0.00 Modify | 0.2025 | 0.2025 | 0.2025 | 0.0 | 0.53 Other | | 0.04643 | | | 0.12 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 17437 ave 17437 max 17437 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 3.74843e+06 ave 3.74843e+06 max 3.74843e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 3748430 Ave neighs/atom = 937.107 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 332.828991426437, Press = 0.555987395511621 Setting up Verlet run ... Unit style : metal Current step : 24000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 20.94 | 20.94 | 20.94 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 24000 -4103.3906 -4103.3906 -4277.3602 -4277.3602 336.55611 336.55611 159053.33 159053.33 154.92748 154.92748 25000 -4104.2444 -4104.2444 -4278.1381 -4278.1381 336.4091 336.4091 158744.31 158744.31 787.31446 787.31446 Loop time of 40.6461 on 1 procs for 1000 steps with 4000 atoms Performance: 2.126 ns/day, 11.291 hours/ns, 24.603 timesteps/s 56.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 40.036 | 40.036 | 40.036 | 0.0 | 98.50 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.222 | 0.222 | 0.222 | 0.0 | 0.55 Output | 2.5988e-05 | 2.5988e-05 | 2.5988e-05 | 0.0 | 0.00 Modify | 0.28152 | 0.28152 | 0.28152 | 0.0 | 0.69 Other | | 0.1065 | | | 0.26 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 17437 ave 17437 max 17437 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 3.75068e+06 ave 3.75068e+06 max 3.75068e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 3750678 Ave neighs/atom = 937.669 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 332.832877844403, Press = 0.380947897116299 Setting up Verlet run ... Unit style : metal Current step : 25000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 20.94 | 20.94 | 20.94 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 25000 -4104.2444 -4104.2444 -4278.1381 -4278.1381 336.4091 336.4091 158744.31 158744.31 787.31446 787.31446 26000 -4099.8106 -4099.8106 -4271.6021 -4271.6021 332.34233 332.34233 159482.43 159482.43 -472.96624 -472.96624 Loop time of 39.234 on 1 procs for 1000 steps with 4000 atoms Performance: 2.202 ns/day, 10.898 hours/ns, 25.488 timesteps/s 58.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 38.675 | 38.675 | 38.675 | 0.0 | 98.58 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.22078 | 0.22078 | 0.22078 | 0.0 | 0.56 Output | 3.1948e-05 | 3.1948e-05 | 3.1948e-05 | 0.0 | 0.00 Modify | 0.28168 | 0.28168 | 0.28168 | 0.0 | 0.72 Other | | 0.05617 | | | 0.14 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 17437 ave 17437 max 17437 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 3.7548e+06 ave 3.7548e+06 max 3.7548e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 3754798 Ave neighs/atom = 938.699 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 332.941273112572, Press = -0.415813826923908 Setting up Verlet run ... Unit style : metal Current step : 26000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 20.94 | 20.94 | 20.94 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 26000 -4099.8106 -4099.8106 -4271.6021 -4271.6021 332.34233 332.34233 159482.43 159482.43 -472.96624 -472.96624 27000 -4106.7077 -4106.7077 -4279.6803 -4279.6803 334.6272 334.6272 158991.42 158991.42 162.21205 162.21205 Loop time of 43.0546 on 1 procs for 1000 steps with 4000 atoms Performance: 2.007 ns/day, 11.960 hours/ns, 23.226 timesteps/s 53.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 42.416 | 42.416 | 42.416 | 0.0 | 98.52 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.16144 | 0.16144 | 0.16144 | 0.0 | 0.37 Output | 3.314e-05 | 3.314e-05 | 3.314e-05 | 0.0 | 0.00 Modify | 0.41104 | 0.41104 | 0.41104 | 0.0 | 0.95 Other | | 0.0661 | | | 0.15 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 17437 ave 17437 max 17437 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 3.74381e+06 ave 3.74381e+06 max 3.74381e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 3743810 Ave neighs/atom = 935.952 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 332.952916726939, Press = 0.807887777526524 Setting up Verlet run ... Unit style : metal Current step : 27000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 20.94 | 20.94 | 20.94 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 27000 -4106.7077 -4106.7077 -4279.6803 -4279.6803 334.6272 334.6272 158991.42 158991.42 162.21205 162.21205 28000 -4101.0876 -4101.0876 -4274.1662 -4274.1662 334.8323 334.8323 159271.47 159271.47 -156.02386 -156.02386 Loop time of 38.7389 on 1 procs for 1000 steps with 4000 atoms Performance: 2.230 ns/day, 10.761 hours/ns, 25.814 timesteps/s 59.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 38.301 | 38.301 | 38.301 | 0.0 | 98.87 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.14069 | 0.14069 | 0.14069 | 0.0 | 0.36 Output | 3.3855e-05 | 3.3855e-05 | 3.3855e-05 | 0.0 | 0.00 Modify | 0.24121 | 0.24121 | 0.24121 | 0.0 | 0.62 Other | | 0.05598 | | | 0.14 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 17437 ave 17437 max 17437 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 3.75136e+06 ave 3.75136e+06 max 3.75136e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 3751364 Ave neighs/atom = 937.841 Neighbor list builds = 0 Dangerous builds = 0 159142.326638079 LAMMPS calculation completed