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. # Using KIM Simulator Model : Sim_LAMMPS_EAM_BonnyCastinBullens_2013_FeCrW__SM_699257350704_001 # For Simulator : LAMMPS 30 Jul 2021 # Running on : LAMMPS 30 Jul 2021 # Lattice spacing in x,y,z = 3.1652000 3.1652000 3.1652000 Created orthogonal box = (0.0000000 0.0000000 0.0000000) to (31.652000 31.652000 31.652000) 1 by 1 by 1 MPI processor grid Created 2000 atoms using lattice units in orthogonal box = (0.0000000 0.0000000 0.0000000) to (31.652000 31.652000 31.652000) create_atoms CPU = 0.003 seconds WARNING: 'kim_' has been renamed to 'kim '. Please update your input. Initial system volume: 31710.5263471754 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/SM_699257350704_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 = 7.3 ghost atom cutoff = 7.3 binsize = 3.65, bins = 9 9 9 2 neighbor lists, perpetual/occasional/extra = 2 0 0 (1) pair eam/alloy, perpetual attributes: half, newton on pair build: half/bin/atomonly/newton stencil: half/bin/3d bin: standard (2) pair eam/fs, perpetual, copy from (1) attributes: half, newton on pair build: copy stencil: none bin: none Setting up Verlet run ... Unit style : metal Current step : 0 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.891 | 4.891 | 4.891 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 0 -17724.257 -17724.257 -17800.005 -17800.005 293.15 293.15 31710.526 31710.526 2551.4656 2551.4656 1000 -17645.762 -17645.762 -17726.103 -17726.103 310.93109 310.93109 31797.591 31797.591 -2338.9528 -2338.9528 Loop time of 34.5947 on 1 procs for 1000 steps with 2000 atoms Performance: 2.497 ns/day, 9.610 hours/ns, 28.906 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 | 34.032 | 34.032 | 34.032 | 0.0 | 98.37 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.10494 | 0.10494 | 0.10494 | 0.0 | 0.30 Output | 0.00029349 | 0.00029349 | 0.00029349 | 0.0 | 0.00 Modify | 0.39291 | 0.39291 | 0.39291 | 0.0 | 1.14 Other | | 0.06466 | | | 0.19 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: 112000.0 ave 112000 max 112000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 112000 Ave neighs/atom = 56.000000 Neighbor list builds = 0 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) = 4.891 | 4.891 | 4.891 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 1000 -17645.762 -17645.762 -17726.103 -17726.103 310.93109 310.93109 31797.591 31797.591 -2338.9528 -2338.9528 2000 -17646.818 -17646.818 -17720.772 -17720.772 286.20812 286.20812 31776.462 31776.462 -544.53794 -544.53794 Loop time of 36.8149 on 1 procs for 1000 steps with 2000 atoms Performance: 2.347 ns/day, 10.226 hours/ns, 27.163 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 | 36.217 | 36.217 | 36.217 | 0.0 | 98.38 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.10952 | 0.10952 | 0.10952 | 0.0 | 0.30 Output | 0.00019029 | 0.00019029 | 0.00019029 | 0.0 | 0.00 Modify | 0.41897 | 0.41897 | 0.41897 | 0.0 | 1.14 Other | | 0.06922 | | | 0.19 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: 111995.0 ave 111995 max 111995 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 111995 Ave neighs/atom = 55.997500 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) = 4.891 | 4.891 | 4.891 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 2000 -17646.818 -17646.818 -17720.772 -17720.772 286.20812 286.20812 31776.462 31776.462 -544.53794 -544.53794 3000 -17647.949 -17647.949 -17722.096 -17722.096 286.95614 286.95614 31745.039 31745.039 2290.8149 2290.8149 Loop time of 34.8473 on 1 procs for 1000 steps with 2000 atoms Performance: 2.479 ns/day, 9.680 hours/ns, 28.697 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 | 34.291 | 34.291 | 34.291 | 0.0 | 98.40 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.10431 | 0.10431 | 0.10431 | 0.0 | 0.30 Output | 0.00019851 | 0.00019851 | 0.00019851 | 0.0 | 0.00 Modify | 0.38775 | 0.38775 | 0.38775 | 0.0 | 1.11 Other | | 0.06356 | | | 0.18 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: 111994.0 ave 111994 max 111994 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 111994 Ave neighs/atom = 55.997000 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) = 4.891 | 4.891 | 4.891 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 3000 -17647.949 -17647.949 -17722.096 -17722.096 286.95614 286.95614 31745.039 31745.039 2290.8149 2290.8149 4000 -17647.251 -17647.251 -17720.472 -17720.472 283.37265 283.37265 31794.19 31794.19 -2314.6671 -2314.6671 Loop time of 34.2383 on 1 procs for 1000 steps with 2000 atoms Performance: 2.523 ns/day, 9.511 hours/ns, 29.207 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 | 33.665 | 33.665 | 33.665 | 0.0 | 98.33 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.10617 | 0.10617 | 0.10617 | 0.0 | 0.31 Output | 0.0001903 | 0.0001903 | 0.0001903 | 0.0 | 0.00 Modify | 0.40087 | 0.40087 | 0.40087 | 0.0 | 1.17 Other | | 0.06569 | | | 0.19 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: 111993.0 ave 111993 max 111993 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 111993 Ave neighs/atom = 55.996500 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) = 4.891 | 4.891 | 4.891 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 4000 -17647.251 -17647.251 -17720.472 -17720.472 283.37265 283.37265 31794.19 31794.19 -2314.6671 -2314.6671 5000 -17646.917 -17646.917 -17724.192 -17724.192 299.06154 299.06154 31776.476 31776.476 -235.8097 -235.8097 Loop time of 36.3157 on 1 procs for 1000 steps with 2000 atoms Performance: 2.379 ns/day, 10.088 hours/ns, 27.536 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 | 35.71 | 35.71 | 35.71 | 0.0 | 98.33 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.11128 | 0.11128 | 0.11128 | 0.0 | 0.31 Output | 0.00019046 | 0.00019046 | 0.00019046 | 0.0 | 0.00 Modify | 0.42852 | 0.42852 | 0.42852 | 0.0 | 1.18 Other | | 0.0654 | | | 0.18 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: 111992.0 ave 111992 max 111992 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 111992 Ave neighs/atom = 55.996000 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 293.402736789381, Press = 36.8177702797281 Setting up Verlet run ... Unit style : metal Current step : 5000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.891 | 4.891 | 4.891 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 5000 -17646.917 -17646.917 -17724.192 -17724.192 299.06154 299.06154 31776.476 31776.476 -235.8097 -235.8097 6000 -17644.188 -17644.188 -17721.915 -17721.915 300.81319 300.81319 31820.565 31820.565 -4500.0842 -4500.0842 Loop time of 33.234 on 1 procs for 1000 steps with 2000 atoms Performance: 2.600 ns/day, 9.232 hours/ns, 30.090 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 | 32.678 | 32.678 | 32.678 | 0.0 | 98.33 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.10077 | 0.10077 | 0.10077 | 0.0 | 0.30 Output | 0.00020146 | 0.00020146 | 0.00020146 | 0.0 | 0.00 Modify | 0.39128 | 0.39128 | 0.39128 | 0.0 | 1.18 Other | | 0.06388 | | | 0.19 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: 111994.0 ave 111994 max 111994 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 111994 Ave neighs/atom = 55.997000 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 293.581934868223, Press = 21.2995584404843 Setting up Verlet run ... Unit style : metal Current step : 6000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.891 | 4.891 | 4.891 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 6000 -17644.188 -17644.188 -17721.915 -17721.915 300.81319 300.81319 31820.565 31820.565 -4500.0842 -4500.0842 7000 -17646.9 -17646.9 -17722.185 -17722.185 291.35952 291.35952 31762.553 31762.553 1460.367 1460.367 Loop time of 32.9362 on 1 procs for 1000 steps with 2000 atoms Performance: 2.623 ns/day, 9.149 hours/ns, 30.362 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 32.391 | 32.391 | 32.391 | 0.0 | 98.35 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.099221 | 0.099221 | 0.099221 | 0.0 | 0.30 Output | 0.00015193 | 0.00015193 | 0.00015193 | 0.0 | 0.00 Modify | 0.38259 | 0.38259 | 0.38259 | 0.0 | 1.16 Other | | 0.06282 | | | 0.19 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: 111986.0 ave 111986 max 111986 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 111986 Ave neighs/atom = 55.993000 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 293.970544426497, Press = 10.7616943696159 Setting up Verlet run ... Unit style : metal Current step : 7000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.891 | 4.891 | 4.891 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 7000 -17646.9 -17646.9 -17722.185 -17722.185 291.35952 291.35952 31762.553 31762.553 1460.367 1460.367 8000 -17650.604 -17650.604 -17723.588 -17723.588 282.45673 282.45673 31743.969 31743.969 2646.9835 2646.9835 Loop time of 32.5953 on 1 procs for 1000 steps with 2000 atoms Performance: 2.651 ns/day, 9.054 hours/ns, 30.679 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 | 32.057 | 32.057 | 32.057 | 0.0 | 98.35 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.097972 | 0.097972 | 0.097972 | 0.0 | 0.30 Output | 0.00019409 | 0.00019409 | 0.00019409 | 0.0 | 0.00 Modify | 0.37774 | 0.37774 | 0.37774 | 0.0 | 1.16 Other | | 0.06208 | | | 0.19 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: 111992.0 ave 111992 max 111992 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 111992 Ave neighs/atom = 55.996000 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 293.555744175527, Press = 13.8020968611311 Setting up Verlet run ... Unit style : metal Current step : 8000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.891 | 4.891 | 4.891 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 8000 -17650.604 -17650.604 -17723.588 -17723.588 282.45673 282.45673 31743.969 31743.969 2646.9835 2646.9835 9000 -17646.815 -17646.815 -17719.27 -17719.27 280.41026 280.41026 31784.515 31784.515 -744.7451 -744.7451 Loop time of 32.8326 on 1 procs for 1000 steps with 2000 atoms Performance: 2.632 ns/day, 9.120 hours/ns, 30.458 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 | 32.288 | 32.288 | 32.288 | 0.0 | 98.34 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.099622 | 0.099622 | 0.099622 | 0.0 | 0.30 Output | 0.00015732 | 0.00015732 | 0.00015732 | 0. 0.00 Modify | 0.40178 | 0.40178 | 0.40178 | 0.0 | 1.17 Other | | 0.06574 | | | 0.19 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: 111999.0 ave 111999 max 111999 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 111999 Ave neighs/atom = 55.999500 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 253.465222320392, Press = 11.2060655163182 Setting up Verlet run ... Unit style : metal Current step : 9000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.891 | 4.891 | 4.891 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 9000 -17669.023 -17669.023 -17733.359 -17733.359 248.98839 248.98839 31771.195 31771.195 -1315.1048 -1315.1048 10000 -17667.897 -17667.897 -17734.191 -17734.191 256.56688 256.56688 31747.899 31747.899 935.45205 935.45205 Loop time of 32.2712 on 1 procs for 1000 steps with 2000 atoms Performance: 2.677 ns/day, 8.964 hours/ns, 30.987 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 | 31.747 | 31.747 | 31.747 | 0.0 | 98.37 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.096683 | 0.096683 | 0.096683 | 0.0 | 0.30 Output | 0.00023631 | 0.00023631 | 0.00023631 | 0.0 | 0.00 Modify | 0.36457 | 0.36457 | 0.36457 | 0.0 | 1.13 Other | | 0.06296 | | | 0.20 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: 112000.0 ave 112000 max 112000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 112000 Ave neighs/atom = 56.000000 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 253.796513794263, Press = 1.45394809483553 Setting up Verlet run ... Unit style : metal Current step : 10000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.891 | 4.891 | 4.891 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 10000 -17667.897 -17667.897 -17734.191 -17734.191 256.56688 256.56688 31747.899 31747.899 935.45205 935.45205 11000 -17666.843 -17666.843 -17732.416 -17732.416 253.77589 253.77589 31751.553 31751.553 842.46436 842.46436 Loop time of 33.7634 on 1 procs for 1000 steps with 2000 atoms Performance: 2.559 ns/day, 9.379 hours/ns, 29.618 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 | 33.193 | 33.193 | 33.193 | 0.0 | 98.31 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.10353 | 0.10353 | 0.10353 | 0.0 | 0.31 Output | 0.00015363 | 0.00015363 | 0.00015363 | 0.0 | 0.00 Modify | 0.40048 | 0.40048 | 0.40048 | 0.0 | 1.19 Other | | 0.06663 | | | 0.20 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: 111998.0 ave 111998 max 111998 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 111998 Ave neighs/atom = 55.999000 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 253.442597305627, Press = 8.29278613260423 Setting up Verlet run ... Unit style : metal Current step : 11000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.891 | 4.891 | 4.891 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 11000 -17666.843 -17666.843 -17732.416 -17732.416 253.77589 253.77589 31751.553 31751.553 842.46436 842.46436 12000 -17670.048 -17670.048 -17735.092 -17735.092 251.72896 251.72896 31776.313 31776.313 -1631.1456 -1631.1456 Loop time of 36.0627 on 1 procs for 1000 steps with 2000 atoms Performance: 2.396 ns/day, 10.017 hours/ns, 27.729 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 | 35.449 | 35.449 | 35.449 | 0.0 | 98.30 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.11034 | 0.11034 | 0.11034 | 0.0 | 0.31 Output | 0.00018844 | 0.00018844 | 0.00018844 | 0.0 | 0.00 Modify | 0.43635 | 0.43635 | 0.43635 | 0.0 | 1.21 Other | | 0.06705 | | | 0.19 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: 111998.0 ave 111998 max 111998 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 111998 Ave neighs/atom = 55.999000 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 253.367810092694, Press = 2.30835639918118 Setting up Verlet run ... Unit style : metal Current step : 12000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.891 | 4.891 | 4.891 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 12000 -17670.048 -17670.048 -17735.092 -17735.092 251.72896 251.72896 31776.313 31776.313 -1631.1456 -1631.1456 13000 -17663.504 -17663.504 -17732.297 -17732.297 266.23531 266.23531 31818.403 31818.403 -5872.5644 -5872.5644 Loop time of 35.053 on 1 procs for 1000 steps with 2000 atoms Performance: 2.465 ns/day, 9.737 hours/ns, 28.528 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 | 34.478 | 34.478 | 34.478 | 0.0 | 98.36 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.10445 | 0.10445 | 0.10445 | 0.0 | 0.30 Output | 0.00018894 | 0.00018894 | 0.00018894 | 0.0 | 0.00 Modify | 0.40532 | 0.40532 | 0.40532 | 0.0 | 1.16 Other | | 0.06484 | | | 0.18 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: 111999.0 ave 111999 max 111999 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 111999 Ave neighs/atom = 55.999500 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 253.465928114598, Press = 1.45026219320869 Setting up Verlet run ... Unit style : metal Current step : 13000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.891 | 4.891 | 4.891 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 13000 -17663.504 -17663.504 -17732.297 -17732.297 266.23531 266.23531 31818.403 31818.403 -5872.5644 -5872.5644 14000 -17668.166 -17668.166 -17733.741 -17733.741 253.78239 253.78239 31759.624 31759.624 33.261443 33.261443 Loop time of 33.4341 on 1 procs for 1000 steps with 2000 atoms Performance: 2.584 ns/day, 9.287 hours/ns, 29.910 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 | 32.878 | 32.878 | 32.878 | 0.0 | 98.34 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.10206 | 0.10206 | 0.10206 | 0.0 | 0.31 Output | 0.00015467 | 0.00015467 | 0.00015467 | 0.0 | 0.00 Modify | 0.38925 | 0.38925 | 0.38925 | 0.0 | 1.16 Other | | 0.06504 | | | 0.19 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: 111999.0 ave 111999 max 111999 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 111999 Ave neighs/atom = 55.999500 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 253.588484490326, Press = 6.55213874079369 Setting up Verlet run ... Unit style : metal Current step : 14000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.891 | 4.891 | 4.891 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 14000 -17668.166 -17668.166 -17733.741 -17733.741 253.78239 253.78239 31759.624 31759.624 33.261443 33.261443 15000 -17669.491 -17669.491 -17734.862 -17734.862 252.99098 252.99098 31780.44 31780.44 -1761.4468 -1761.4468 Loop time of 34.7022 on 1 procs for 1000 steps with 2000 atoms Performance: 2.490 ns/day, 9.639 hours/ns, 28.817 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 | 34.106 | 34.106 | 34.106 | 0.0 | 98.28 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.1066 | 0.1066 | 0.1066 | 0.0 | 0.31 Output | 0.00015564 | 0.00015564 | 0.00015564 | 0.0 | 0.00 Modify | 0.42042 | 0.42042 | 0.42042 | 0.0 | 1.21 Other | | 0.06907 | | | 0.20 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: 111999.0 ave 111999 max 111999 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 111999 Ave neighs/atom = 55.999500 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 253.556060174008, Press = 9.38959140398135 Setting up Verlet run ... Unit style : metal Current step : 15000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.891 | 4.891 | 4.891 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 15000 -17669.491 -17669.491 -17734.862 -17734.862 252.99098 252.99098 31780.44 31780.44 -1761.4468 -1761.4468 16000 -17665.347 -17665.347 -17732.708 -17732.708 260.69625 260.69625 31779.354 31779.354 -1725.2003 -1725.2003 Loop time of 36.7085 on 1 procs for 1000 steps with 2000 atoms Performance: 2.354 ns/day, 10.197 hours/ns, 27.242 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 | 36.11 | 36.11 | 36.11 | 0.0 | 98.37 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.1085 | 0.1085 | 0.1085 | 0.0 | 0.30 Output | 0.00023616 | 0.00023616 | 0.00023616 | 0.0 | 0.00 Modify | 0.42317 | 0.42317 | 0.42317 | 0.0 | 1.15 Other | | 0.06685 | | | 0.18 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: 111999.0 ave 111999 max 111999 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 111999 Ave neighs/atom = 55.999500 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 253.625676096124, Press = 1.96556840275325 Setting up Verlet run ... Unit style : metal Current step : 16000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.891 | 4.891 | 4.891 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 16000 -17665.347 -17665.347 -17732.708 -17732.708 260.69625 260.69625 31779.354 31779.354 -1725.2003 -1725.2003 17000 -17668.888 -17668.888 -17734.573 -17734.573 254.20737 254.20737 31769.797 31769.797 -1266.3646 -1266.3646 Loop time of 34.7698 on 1 procs for 1000 steps with 2000 atoms Performance: 2.485 ns/day, 9.658 hours/ns, 28.761 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 | 34.18 | 34.18 | 34.18 | 0.0 | 98.30 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.10562 | 0.10562 | 0.10562 | 0.0 | 0.30 Output | 0.0001578 | 0.0001578 | 0.0001578 | 0.0 | 0.00 Modify | 0.41712 | 0.41712 | 0.41712 | 0.0 | 1.20 Other | | 0.06736 | | | 0.19 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: 111998.0 ave 111998 max 111998 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 111998 Ave neighs/atom = 55.999000 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 253.745901760618, Press = 4.12777910271805 Setting up Verlet run ... Unit style : metal Current step : 17000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.891 | 4.891 | 4.891 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 17000 -17668.888 -17668.888 -17734.573 -17734.573 254.20737 254.20737 31769.797 31769.797 -1266.3646 -1266.3646 18000 -17666.228 -17666.228 -17733.083 -17733.083 258.7347 258.7347 31760.172 31760.172 154.64584 154.64584 Loop time of 32.5005 on 1 procs for 1000 steps with 2000 atoms Performance: 2.658 ns/day, 9.028 hours/ns, 30.769 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 | 31.968 | 31.968 | 31.968 | 0.0 | 98.36 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.097531 | 0.097531 | 0.097531 | 0.0 | 0.30 Output | 0.00015511 | 0.00015511 | 0.00015511 | 0.0 | 0.00 Modify | 0.37195 | 0.37195 | 0.37195 | 0.0 | 1.14 Other | | 0.06283 | | | 0.19 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: 111998.0 ave 111998 max 111998 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 111998 Ave neighs/atom = 55.999000 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 253.784413076068, Press = 3.61243298169002 Setting up Verlet run ... Unit style : metal Current step : 18000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.891 | 4.891 | 4.891 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 18000 -17666.228 -17666.228 -17733.083 -17733.083 258.7347 258.7347 31760.172 31760.172 154.64584 154.64584 19000 -17668.934 -17668.934 -17734.244 -17734.244 252.75691 252.75691 31769.643 31769.643 -1431.3502 -1431.3502 Loop time of 33.2065 on 1 procs for 1000 steps with 2000 atoms Performance: 2.602 ns/day, 9.224 hours/ns, 30.115 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 | 32.651 | 32.651 | 32.651 | 0.0 | 98.33 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.10143 | 0.10143 | 0.10143 | 0.0 | 0.31 Output | 0.00015518 | 0.00015518 | 0.00015518 | 0.0 | 0.00 Modify | 0.38911 | 0.38911 | 0.38911 | 0.0 | 1.17 Other | | 0.06483 | | | 0.20 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: 111998.0 ave 111998 max 111998 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 111998 Ave neighs/atom = 55.999000 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 253.816554442551, Press = 4.82501268879258 Setting up Verlet run ... Unit style : metal Current step : 19000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.891 | 4.891 | 4.891 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 19000 -17668.934 -17668.934 -17734.244 -17734.244 252.75691 252.75691 31769.643 31769.643 -1431.3502 -1431.3502 20000 -17668.725 -17668.725 -17733.385 -17733.385 250.24215 250.24215 31777.055 31777.055 -1772.3134 -1772.3134 Loop time of 32.808 on 1 procs for 1000 steps with 2000 atoms Performance: 2.634 ns/day, 9.113 hours/ns, 30.480 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 | 32.267 | 32.267 | 32.267 | 0.0 | 98.35 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.099231 | 0.099231 | 0.099231 | 0.0 | 0.30 Output | 0.00015688 | 0.00015688 | 0.00015688 | 0.0 | 0.00 Modify | 0.37782 | 0.37782 | 0.37782 | 0.0 | 1.15 Other | | 0.06352 | | | 0.19 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: 112000.0 ave 112000 max 112000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 112000 Ave neighs/atom = 56.000000 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 253.648707649432, Press = 0.0650825094961331 Setting up Verlet run ... Unit style : metal Current step : 20000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.891 | 4.891 | 4.891 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 20000 -17668.725 -17668.725 -17733.385 -17733.385 250.24215 250.24215 31777.055 31777.055 -1772.3134 -1772.3134 21000 -17670.156 -17670.156 -17734.227 -17734.227 247.96228 247.96228 31716.255 31716.255 3880.8953 3880.8953 Loop time of 32.3568 on 1 procs for 1000 steps with 2000 atoms Performance: 2.670 ns/day, 8.988 hours/ns, 30.905 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 | 31.834 | 31.834 | 31.834 | 0.0 | 98.38 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.098292 | 0.098292 | 0.098292 | 0.0 | 0.30 Output | 0.00015511 | 0.00015511 | 0.00015511 | 0.0 | 0.00 Modify | 0.36443 | 0.36443 | 0.36443 | 0.0 | 1.13 Other | | 0.05991 | | | 0.19 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: 112000.0 ave 112000 max 112000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 112000 Ave neighs/atom = 56.000000 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 253.578084721701, Press = 6.6496790614657 Setting up Verlet run ... Unit style : metal Current step : 21000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.891 | 4.891 | 4.891 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 21000 -17670.156 -17670.156 -17734.227 -17734.227 247.96228 247.96228 31716.255 31716.255 3880.8953 3880.8953 22000 -17670.383 -17670.383 -17734.222 -17734.222 247.06247 247.06247 31756.597 31756.597 -37.65942 -37.65942 Loop time of 32.4276 on 1 procs for 1000 steps with 2000 atoms Performance: 2.664 ns/day, 9.008 hours/ns, 30.838 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 | 31.9 | 31.9 | 31.9 | 0.0 | 98.37 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.097981 | 0.097981 | 0.097981 | 0.0 | 0.30 Output | 0.00018043 | 0.00018043 | 0.00018043 | 0.0 | 0.00 Modify | 0.36762 | 0.36762 | 0.36762 | 0.0 | 1.13 Other | | 0.06186 | | | 0.19 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: 111997.0 ave 111997 max 111997 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 111997 Ave neighs/atom = 55.998500 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 253.471295252177, Press = 2.9160641933963 Setting up Verlet run ... Unit style : metal Current step : 22000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.891 | 4.891 | 4.891 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 22000 -17670.383 -17670.383 -17734.222 -17734.222 247.06247 247.06247 31756.597 31756.597 -37.65942 -37.65942 23000 -17665.276 -17665.276 -17732.461 -17732.461 260.01229 260.01229 31745.61 31745.61 1555.5087 1555.5087 Loop time of 34.4113 on 1 procs for 1000 steps with 2000 atoms Performance: 2.511 ns/day, 9.559 hours/ns, 29.060 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 | 33.827 | 33.827 | 33.827 | 0.0 | 98.30 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.10508 | 0.10508 | 0.10508 | 0.0 | 0.31 Output | 0.00020712 | 0.00020712 | 0.00020712 | 0.0 | 0.00 Modify | 0.41219 | 0.41219 | 0.41219 | 0.0 | 1.20 Other | | 0.06662 | | | 0.19 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: 112000.0 ave 112000 max 112000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 112000 Ave neighs/atom = 56.000000 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 253.543066901906, Press = 1.5958354172845 Setting up Verlet run ... Unit style : metal Current step : 23000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.891 | 4.891 | 4.891 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 23000 -17665.276 -17665.276 -17732.461 -17732.461 260.01229 260.01229 31745.61 31745.61 1555.5087 1555.5087 24000 -17668.823 -17668.823 -17733.203 -17733.203 249.15853 249.15853 31808.553 31808.553 -4926.4579 -4926.4579 Loop time of 35.2839 on 1 procs for 1000 steps with 2000 atoms Performance: 2.449 ns/day, 9.801 hours/ns, 28.342 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 | 34.672 | 34.672 | 34.672 | 0.0 | 98.27 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.109 | 0.109 | 0.109 | 0.0 | 0.31 Output | 0.00019487 | 0.00019487 | 0.00019487 | 0.0 | 0.00 Modify | 0.43336 | 0.43336 | 0.43336 | 0.0 | 1.23 Other | | 0.06948 | | | 0.20 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: 111997.0 ave 111997 max 111997 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 111997 Ave neighs/atom = 55.998500 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 253.590680747869, Press = 2.90820515703715 Setting up Verlet run ... Unit style : metal Current step : 24000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.891 | 4.891 | 4.891 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 24000 -17668.823 -17668.823 -17733.203 -17733.203 249.15853 249.15853 31808.553 31808.553 -4926.4579 -4926.4579 25000 -17667.555 -17667.555 -17733.544 -17733.544 255.38197 255.38197 31762.667 31762.667 127.46962 127.46962 Loop time of 35.9734 on 1 procs for 1000 steps with 2000 atoms Performance: 2.402 ns/day, 9.993 hours/ns, 27.798 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 | 35.387 | 35.387 | 35.387 | 0.0 | 98.37 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.10679 | 0.10679 | 0.10679 | 0.0 | 0.30 Output | 0.00020848 | 0.00020848 | 0.00020848 | 0.0 | 0.00 Modify | 0.41457 | 0.41457 | 0.41457 | 0.0 | 1.15 Other | | 0.06459 | | | 0.18 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: 111998.0 ave 111998 max 111998 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 111998 Ave neighs/atom = 55.999000 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 253.571455392123, Press = 1.71288745125154 Setting up Verlet run ... Unit style : metal Current step : 25000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.891 | 4.891 | 4.891 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 25000 -17667.555 -17667.555 -17733.544 -17733.544 255.38197 255.38197 31762.667 31762.667 127.46962 127.46962 26000 -17669.578 -17669.578 -17734.223 -17734.223 250.18275 250.18275 31740.268 31740.268 1584.8154 1584.8154 Loop time of 33.3938 on 1 procs for 1000 steps with 2000 atoms Performance: 2.587 ns/day, 9.276 hours/ns, 29.946 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 | 32.842 | 32.842 | 32.842 | 0.0 | 98.35 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.10059 | 0.10059 | 0.10059 | 0.0 | 0.30 Output | 0.00015906 | 0.00015906 | 0.00015906 | 0.0 | 0.00 Modify | 0.38615 | 0.38615 | 0.38615 | 0.0 | 1.16 Other | | 0.06469 | | | 0.19 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: 112000.0 ave 112000 max 112000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 112000 Ave neighs/atom = 56.000000 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 253.564971893985, Press = 3.7164538169002 Setting up Verlet run ... Unit style : metal Current step : 26000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.891 | 4.891 | 4.891 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 26000 -17669.578 -17669.578 -17734.223 -17734.223 250.18275 250.18275 31740.268 31740.268 1584.8154 1584.8154 27000 -17667.773 -17667.773 -17732.509 -17732.509 250.5355 250.5355 31755.851 31755.851 494.3383 494.3383 Loop time of 34.6432 on 1 procs for 1000 steps with 2000 atoms Performance: 2.494 ns/day, 9.623 hours/ns, 28.866 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 | 34.077 | 34.077 | 34.077 | 0.0 | 98.36 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.10326 | 0.10326 | 0.10326 | 0.0 | 0.30 Output | 0.00015609 | 0.00015609 | 0.00015609 | 0.0 | 0.00 Modify | 0.39802 | 0.39802 | 0.39802 | 0.0 | 1.15 Other | | 0.06513 | | | 0.19 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: 111998.0 ave 111998 max 111998 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 111998 Ave neighs/atom = 55.999000 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 253.468058637218, Press = 1.28861505671941 Setting up Verlet run ... Unit style : metal Current step : 27000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.891 | 4.891 | 4.891 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 27000 -17667.773 -17667.773 -17732.509 -17732.509 250.5355 250.5355 31755.851 31755.851 494.3383 494.3383 28000 -17669.714 -17669.714 -17733.528 -17733.528 246.96789 246.96789 31763.837 31763.837 -726.89246 -726.89246 Loop time of 32.8661 on 1 procs for 1000 steps with 2000 atoms Performance: 2.629 ns/day, 9.129 hours/ns, 30.426 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 | 32.326 | 32.326 | 32.326 | 0.0 | 98.36 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.098665 | 0.098665 | 0.098665 | 0.0 | 0.30 Output | 0.00023484 | 0.00023484 | 0.00023484 | 0.0 | 0.00 Modify | 0.3761 | 0.3761 | 0.3761 | 0.0 | 1.14 Other | | 0.06469 | | | 0.20 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: 111999.0 ave 111999 max 111999 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 111999 Ave neighs/atom = 55.999500 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 253.386914478554, Press = 5.27758022706926 Setting up Verlet run ... Unit style : metal Current step : 28000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.891 | 4.891 | 4.891 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 28000 -17669.714 -17669.714 -17733.528 -17733.528 246.96789 246.96789 31763.837 31763.837 -726.89246 -726.89246 29000 -17663.9 -17663.9 -17729.597 -17729.597 254.25219 254.25219 31790.19 31790.19 -2622.3161 -2622.3161 Loop time of 32.4729 on 1 procs for 1000 steps with 2000 atoms Performance: 2.661 ns/day, 9.020 hours/ns, 30.795 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 | 31.931 | 31.931 | 31.931 | 0.0 | 98.33 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.099433 | 0.099433 | 0.099433 | 0.0 | 0.31 Output | 0.00015433 | 0.00015433 | 0.00015433 | 0.0 | 0.00 Modify | 0.37737 | 0.37737 | 0.37737 | 0.0 | 1.16 Other | | 0.06491 | | | 0.20 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: 111999.0 ave 111999 max 111999 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 111999 Ave neighs/atom = 55.999500 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 253.432938879486, Press = 1.40649720382145 Setting up Verlet run ... Unit style : metal Current step : 29000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.891 | 4.891 | 4.891 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 29000 -17663.9 -17663.9 -17729.597 -17729.597 254.25219 254.25219 31790.19 31790.19 -2622.3161 -2622.3161 30000 -17669.747 -17669.747 -17735.225 -17735.225 253.40654 253.40654 31720.058 31720.058 3460.6722 3460.6722 Loop time of 33.5032 on 1 procs for 1000 steps with 2000 atoms Performance: 2.579 ns/day, 9.306 hours/ns, 29.848 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 | 32.941 | 32.941 | 32.941 | 0.0 | 98.32 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.10175 | 0.10175 | 0.10175 | 0.0 | 0.30 Output | 0.00015443 | 0.00015443 | 0.00015443 | 0.0 | 0.00 Modify | 0.39297 | 0.39297 | 0.39297 | 0.0 | 1.17 Other | | 0.06699 | | | 0.20 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: 111998.0 ave 111998 max 111998 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 111998 Ave neighs/atom = 55.999000 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 253.442003868471, Press = 1.55584054007028 Setting up Verlet run ... Unit style : metal Current step : 30000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.891 | 4.891 | 4.891 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 30000 -17669.747 -17669.747 -17735.225 -17735.225 253.40654 253.40654 31720.058 31720.058 3460.6722 3460.6722 31000 -17667.577 -17667.577 -17732.316 -17732.316 250.54804 250.54804 31759.403 31759.403 -339.36425 -339.36425 Loop time of 32.96 on 1 procs for 1000 steps with 2000 atoms Performance: 2.621 ns/day, 9.156 hours/ns, 30.340 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 | 32.415 | 32.415 | 32.415 | 0.0 | 98.35 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.099199 | 0.099199 | 0.099199 | 0.0 | 0.30 Output | 0.00015317 | 0.00015317 | 0.00015317 | 0.0 | 0.00 Modify | 0.38067 | 0.38067 | 0.38067 | 0.0 | 1.15 Other | | 0.06471 | | | 0.20 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: 111998.0 ave 111998 max 111998 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 111998 Ave neighs/atom = 55.999000 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 253.417703632283, Press = 2.90623748484787 Setting up Verlet run ... Unit style : metal Current step : 31000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.891 | 4.891 | 4.891 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 31000 -17667.577 -17667.577 -17732.316 -17732.316 250.54804 250.54804 31759.403 31759.403 -339.36425 -339.36425 32000 -17670.446 -17670.446 -17735.686 -17735.686 252.48596 252.48596 31746.628 31746.628 1123.9876 1123.9876 Loop time of 31.4617 on 1 procs for 1000 steps with 2000 atoms Performance: 2.746 ns/day, 8.739 hours/ns, 31.785 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 | 30.956 | 30.956 | 30.956 | 0.0 | 98.39 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.094028 | 0.094028 | 0.094028 | 0.0 | 0.30 Output | 0.00015557 | 0.00015557 | 0.00015557 | 0.0 | 0.00 Modify | 0.34966 | 0.34966 | 0.34966 | 0.0 | 1.11 Other | | 0.06133 | | | 0.19 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: 112000.0 ave 112000 max 112000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 112000 Ave neighs/atom = 56.000000 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 253.376500533152, Press = 2.7939502791908 Setting up Verlet run ... Unit style : metal Current step : 32000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.891 | 4.891 | 4.891 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 32000 -17670.446 -17670.446 -17735.686 -17735.686 252.48596 252.48596 31746.628 31746.628 1123.9876 1123.9876 33000 -17667.553 -17667.553 -17733.682 -17733.682 255.92547 255.92547 31750.769 31750.769 401.43294 401.43294 Loop time of 31.284 on 1 procs for 1000 steps with 2000 atoms Performance: 2.762 ns/day, 8.690 hours/ns, 31.965 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 | 30.782 | 30.782 | 30.782 | 0.0 | 98.40 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.093039 | 0.093039 | 0.093039 | 0.0 | 0.30 Output | 0.00015554 | 0.00015554 | 0.00015554 | 0.0 | 0.00 Modify | 0.34795 | 0.34795 | 0.34795 | 0.0 | 1.11 Other | | 0.06068 | | | 0.19 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: 111999.0 ave 111999 max 111999 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 111999 Ave neighs/atom = 55.999500 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 253.297137082243, Press = 1.84404620634532 Setting up Verlet run ... Unit style : metal Current step : 33000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.891 | 4.891 | 4.891 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 33000 -17667.553 -17667.553 -17733.682 -17733.682 255.92547 255.92547 31750.769 31750.769 401.43294 401.43294 34000 -17668.429 -17668.429 -17732.56 -17732.56 248.194 248.194 31740.381 31740.381 2022.6515 2022.6515 Loop time of 31.2458 on 1 procs for 1000 steps with 2000 atoms Performance: 2.765 ns/day, 8.679 hours/ns, 32.004 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 | 30.744 | 30.744 | 30.744 | 0.0 | 98.39 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.092614 | 0.092614 | 0.092614 | 0.0 | 0.30 Output | 0.00015562 | 0.00015562 | 0.00015562 | 0.0 | 0.00 Modify | 0.34791 | 0.34791 | 0.34791 | 0.0 | 1.11 Other | | 0.06128 | | | 0.20 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: 111997.0 ave 111997 max 111997 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 111997 Ave neighs/atom = 55.998500 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 253.247265287495, Press = 2.55609466702587 Setting up Verlet run ... Unit style : metal Current step : 34000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.891 | 4.891 | 4.891 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 34000 -17668.429 -17668.429 -17732.56 -17732.56 248.194 248.194 31740.381 31740.381 2022.6515 2022.6515 35000 -17665.61 -17665.61 -17730.632 -17730.632 251.63999 251.63999 31811.329 31811.329 -4993.9875 -4993.9875 Loop time of 31.2745 on 1 procs for 1000 steps with 2000 atoms Performance: 2.763 ns/day, 8.687 hours/ns, 31.975 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 | 30.774 | 30.774 | 30.774 | 0.0 | 98.40 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.092453 | 0.092453 | 0.092453 | 0.0 | 0.30 Output | 0.0001574 | 0.0001574 | 0.0001574 | 0.0 | 0.00 Modify | 0.34752 | 0.34752 | 0.34752 | 0.0 | 1.11 Other | | 0.06073 | | | 0.19 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: 111999.0 ave 111999 max 111999 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 111999 Ave neighs/atom = 55.999500 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 253.237391403673, Press = 2.26303182625624 Setting up Verlet run ... Unit style : metal Current step : 35000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.891 | 4.891 | 4.891 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 35000 -17665.61 -17665.61 -17730.632 -17730.632 251.63999 251.63999 31811.329 31811.329 -4993.9875 -4993.9875 36000 -17669.665 -17669.665 -17734.286 -17734.286 250.08702 250.08702 31745.527 31745.527 1883.7182 1883.7182 Loop time of 31.2132 on 1 procs for 1000 steps with 2000 atoms Performance: 2.768 ns/day, 8.670 hours/ns, 32.038 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 | 30.713 | 30.713 | 30.713 | 0.0 | 98.40 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.092395 | 0.092395 | 0.092395 | 0.0 | 0.30 Output | 0.00015411 | 0.00015411 | 0.00015411 | 0.0 | 0.00 Modify | 0.34708 | 0.34708 | 0.34708 | 0.0 | 1.11 Other | | 0.06074 | | | 0.19 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: 111998.0 ave 111998 max 111998 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 111998 Ave neighs/atom = 55.999000 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 253.279915484004, Press = 1.36224884577501 Setting up Verlet run ... Unit style : metal Current step : 36000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.891 | 4.891 | 4.891 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 36000 -17669.665 -17669.665 -17734.286 -17734.286 250.08702 250.08702 31745.527 31745.527 1883.7182 1883.7182 37000 -17668.983 -17668.983 -17733.781 -17733.781 250.77538 250.77538 31774.202 31774.202 -1549.4649 -1549.4649 Loop time of 31.2654 on 1 procs for 1000 steps with 2000 atoms Performance: 2.763 ns/day, 8.685 hours/ns, 31.984 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 | 30.764 | 30.764 | 30.764 | 0.0 | 98.40 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.092125 | 0.092125 | 0.092125 | 0.0 | 0.29 Output | 0.00018691 | 0.00018691 | 0.00018691 | 0.0 | 0.00 Modify | 0.34823 | 0.34823 | 0.34823 | 0.0 | 1.11 Other | | 0.06092 | | | 0.19 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: 111998.0 ave 111998 max 111998 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 111998 Ave neighs/atom = 55.999000 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 253.303779987955, Press = 1.63277110243024 Setting up Verlet run ... Unit style : metal Current step : 37000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.891 | 4.891 | 4.891 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 37000 -17668.983 -17668.983 -17733.781 -17733.781 250.77538 250.77538 31774.202 31774.202 -1549.4649 -1549.4649 38000 -17667.725 -17667.725 -17732.427 -17732.427 250.40364 250.40364 31762.898 31762.898 7.3144497 7.3144497 Loop time of 31.2802 on 1 procs for 1000 steps with 2000 atoms Performance: 2.762 ns/day, 8.689 hours/ns, 31.969 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 | 30.779 | 30.779 | 30.779 | 0.0 | 98.40 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.092344 | 0.092344 | 0.092344 | 0.0 | 0.30 Output | 0.00015144 | 0.00015144 | 0.00015144 | 0.0 | 0.00 Modify | 0.34807 | 0.34807 | 0.34807 | 0.0 | 1.11 Other | | 0.06103 | | | 0.20 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: 111998.0 ave 111998 max 111998 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 111998 Ave neighs/atom = 55.999000 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 253.282450507679, Press = 1.48685816613024 Setting up Verlet run ... Unit style : metal Current step : 38000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.891 | 4.891 | 4.891 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 38000 -17667.725 -17667.725 -17732.427 -17732.427 250.40364 250.40364 31762.898 31762.898 7.3144497 7.3144497 39000 -17668.478 -17668.478 -17734.137 -17734.137 254.10674 254.10674 31800.422 31800.422 -3961.972 -3961.972 Loop time of 31.2396 on 1 procs for 1000 steps with 2000 atoms Performance: 2.766 ns/day, 8.678 hours/ns, 32.011 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 | 30.737 | 30.737 | 30.737 | 0.0 | 98.39 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.093187 | 0.093187 | 0.093187 | 0.0 | 0.30 Output | 0.00015758 | 0.00015758 | 0.00015758 | 0.0 | 0.00 Modify | 0.34835 | 0.34835 | 0.34835 | 0.0 | 1.12 Other | | 0.06061 | | | 0.19 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: 112000.0 ave 112000 max 112000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 112000 Ave neighs/atom = 56.000000 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 253.259919481418, Press = 2.13052448033094 Setting up Verlet run ... Unit style : metal Current step : 39000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.891 | 4.891 | 4.891 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 39000 -17668.478 -17668.478 -17734.137 -17734.137 254.10674 254.10674 31800.422 31800.422 -3961.972 -3961.972 40000 -17667.418 -17667.418 -17733.317 -17733.317 255.03561 255.03561 31741.719 31741.719 1700.6072 1700.6072 Loop time of 31.237 on 1 procs for 1000 steps with 2000 atoms Performance: 2.766 ns/day, 8.677 hours/ns, 32.013 timesteps/s 100.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 30.735 | 30.735 | 30.735 | 0.0 | 98.39 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.093403 | 0.093403 | 0.093403 | 0.0 | 0.30 Output | 0.0001531 | 0.0001531 | 0.0001531 | 0.0 | 0.00 Modify | 0.34779 | 0.34779 | 0.34779 | 0.0 | 1.11 Other | | 0.06109 | | | 0.20 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: 111999.0 ave 111999 max 111999 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 111999 Ave neighs/atom = 55.999500 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 253.285457310951, Press = 1.14793990276317 Setting up Verlet run ... Unit style : metal Current step : 40000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.891 | 4.891 | 4.891 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 40000 -17667.418 -17667.418 -17733.317 -17733.317 255.03561 255.03561 31741.719 31741.719 1700.6072 1700.6072 41000 -17670.256 -17670.256 -17735.707 -17735.707 253.29913 253.29913 31792.264 31792.264 -3231.2585 -3231.2585 Loop time of 31.2393 on 1 procs for 1000 steps with 2000 atoms Performance: 2.766 ns/day, 8.678 hours/ns, 32.011 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 | 30.737 | 30.737 | 30.737 | 0.0 | 98.39 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.093257 | 0.093257 | 0.093257 | 0.0 | 0.30 Output | 0.00019912 | 0.00019912 | 0.00019912 | 0.0 | 0.00 Modify | 0.34761 | 0.34761 | 0.34761 | 0.0 | 1.11 Other | | 0.06081 | | | 0.19 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: 111999.0 ave 111999 max 111999 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 111999 Ave neighs/atom = 55.999500 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 253.227286702535, Press = 2.38367764484286 Setting up Verlet run ... Unit style : metal Current step : 41000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.891 | 4.891 | 4.891 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 41000 -17670.256 -17670.256 -17735.707 -17735.707 253.29913 253.29913 31792.264 31792.264 -3231.2585 -3231.2585 42000 -17666.524 -17666.524 -17732.866 -17732.866 256.75031 256.75031 31743.928 31743.928 1316.1584 1316.1584 Loop time of 31.2306 on 1 procs for 1000 steps with 2000 atoms Performance: 2.767 ns/day, 8.675 hours/ns, 32.020 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 | 30.729 | 30.729 | 30.729 | 0.0 | 98.40 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.092706 | 0.092706 | 0.092706 | 0.0 | 0.30 Output | 0.00015456 | 0.00015456 | 0.00015456 | 0.0 | 0.00 Modify | 0.34748 | 0.34748 | 0.34748 | 0.0 | 1.11 Other | | 0.06081 | | | 0.19 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: 111998.0 ave 111998 max 111998 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 111998 Ave neighs/atom = 55.999000 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 253.222302499005, Press = 1.41462584263653 Setting up Verlet run ... Unit style : metal Current step : 42000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.891 | 4.891 | 4.891 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 42000 -17666.524 -17666.524 -17732.866 -17732.866 256.75031 256.75031 31743.928 31743.928 1316.1584 1316.1584 43000 -17668.86 -17668.86 -17734.193 -17734.193 252.84741 252.84741 31787.332 31787.332 -2725.4876 -2725.4876 Loop time of 31.2226 on 1 procs for 1000 steps with 2000 atoms Performance: 2.767 ns/day, 8.673 hours/ns, 32.028 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 | 30.722 | 30.722 | 30.722 | 0.0 | 98.40 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.093171 | 0.093171 | 0.093171 | 0.0 | 0.30 Output | 0.00015774 | 0.00015774 | 0.00015774 | 0.0 | 0.00 Modify | 0.3469 | 0.3469 | 0.3469 | 0.0 | 1.11 Other | | 0.06057 | | | 0.19 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: 111999.0 ave 111999 max 111999 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 111999 Ave neighs/atom = 55.999500 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 253.245403725853, Press = 0.859647160293204 Setting up Verlet run ... Unit style : metal Current step : 43000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.891 | 4.891 | 4.891 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 43000 -17668.86 -17668.86 -17734.193 -17734.193 252.84741 252.84741 31787.332 31787.332 -2725.4876 -2725.4876 44000 -17666.639 -17666.639 -17731.972 -17731.972 252.84433 252.84433 31736.989 31736.989 2441.7654 2441.7654 Loop time of 31.2364 on 1 procs for 1000 steps with 2000 atoms Performance: 2.766 ns/day, 8.677 hours/ns, 32.014 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 | 30.736 | 30.736 | 30.736 | 0.0 | 98.40 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.092615 | 0.092615 | 0.092615 | 0.0 | 0.30 Output | 0.00019398 | 0.00019398 | 0.00019398 | 0.0 | 0.00 Modify | 0.34718 | 0.34718 | 0.34718 | 0.0 | 1.11 Other | | 0.06072 | | | 0.19 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: 111999.0 ave 111999 max 111999 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 111999 Ave neighs/atom = 55.999500 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 253.271686363156, Press = 0.89928087305255 Setting up Verlet run ... Unit style : metal Current step : 44000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.891 | 4.891 | 4.891 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 44000 -17666.639 -17666.639 -17731.972 -17731.972 252.84433 252.84433 31736.989 31736.989 2441.7654 2441.7654 45000 -17670.043 -17670.043 -17734.399 -17734.399 249.06627 249.06627 31767.721 31767.721 -956.44398 -956.44398 Loop time of 31.2571 on 1 procs for 1000 steps with 2000 atoms Performance: 2.764 ns/day, 8.683 hours/ns, 31.993 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 | 30.756 | 30.756 | 30.756 | 0.0 | 98.40 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.092378 | 0.092378 | 0.092378 | 0.0 | 0.30 Output | 0.00015527 | 0.00015527 | 0.00015527 | 0.0 | 0.00 Modify | 0.34794 | 0.34794 | 0.34794 | 0.0 | 1.11 Other | | 0.06085 | | | 0.19 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: 111997.0 ave 111997 max 111997 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 111997 Ave neighs/atom = 55.998500 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 253.24372691372, Press = 1.76584655073808 Setting up Verlet run ... Unit style : metal Current step : 45000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.891 | 4.891 | 4.891 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 45000 -17670.043 -17670.043 -17734.399 -17734.399 249.06627 249.06627 31767.721 31767.721 -956.44398 -956.44398 46000 -17668.22 -17668.22 -17732.799 -17732.799 249.92491 249.92491 31725.773 31725.773 3586.9239 3586.9239 Loop time of 31.2338 on 1 procs for 1000 steps with 2000 atoms Performance: 2.766 ns/day, 8.676 hours/ns, 32.017 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 | 30.733 | 30.733 | 30.733 | 0.0 | 98.40 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.092591 | 0.092591 | 0.092591 | 0.0 | 0.30 Output | 0.00019653 | 0.00019653 | 0.00019653 | 0.0 | 0.00 Modify | 0.34765 | 0.34765 | 0.34765 | 0.0 | 1.11 Other | | 0.06044 | | | 0.19 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: 111999.0 ave 111999 max 111999 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 111999 Ave neighs/atom = 55.999500 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 253.225336844905, Press = 0.758875601532552 Setting up Verlet run ... Unit style : metal Current step : 46000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.891 | 4.891 | 4.891 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 46000 -17668.22 -17668.22 -17732.799 -17732.799 249.92491 249.92491 31725.773 31725.773 3586.9239 3586.9239 47000 -17670.533 -17670.533 -17735.016 -17735.016 249.55642 249.55642 31808.826 31808.826 -4689.99 -4689.99 Loop time of 31.2747 on 1 procs for 1000 steps with 2000 atoms Performance: 2.763 ns/day, 8.687 hours/ns, 31.975 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 | 30.774 | 30.774 | 30.774 | 0.0 | 98.40 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.09271 | 0.09271 | 0.09271 | 0.0 | 0.30 Output | 0.00015706 | 0.00015706 | 0.00015706 | 0.0 | 0.00 Modify | 0.34738 | 0.34738 | 0.34738 | 0.0 | 1.11 Other | | 0.06077 | | | 0.19 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: 111998.0 ave 111998 max 111998 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 111998 Ave neighs/atom = 55.999000 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 253.181189717695, Press = 1.22212166806639 Setting up Verlet run ... Unit style : metal Current step : 47000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.891 | 4.891 | 4.891 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 47000 -17670.533 -17670.533 -17735.016 -17735.016 249.55642 249.55642 31808.826 31808.826 -4689.99 -4689.99 48000 -17666.795 -17666.795 -17733.475 -17733.475 258.06043 258.06043 31720.204 31720.204 4145.9338 4145.9338 Loop time of 31.2286 on 1 procs for 1000 steps with 2000 atoms Performance: 2.767 ns/day, 8.675 hours/ns, 32.022 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 | 30.727 | 30.727 | 30.727 | 0.0 | 98.39 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.093198 | 0.093198 | 0.093198 | 0.0 | 0.30 Output | 0.00015396 | 0.00015396 | 0.00015396 | 0.0 | 0.00 Modify | 0.34726 | 0.34726 | 0.34726 | 0.0 | 1.11 Other | | 0.06074 | | | 0.19 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: 111998.0 ave 111998 max 111998 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 111998 Ave neighs/atom = 55.999000 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 253.206395136203, Press = 1.46291331093322 Setting up Verlet run ... Unit style : metal Current step : 48000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.891 | 4.891 | 4.891 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 48000 -17666.795 -17666.795 -17733.475 -17733.475 258.06043 258.06043 31720.204 31720.204 4145.9338 4145.9338 49000 -17670.192 -17670.192 -17734.729 -17734.729 249.76131 249.76131 31766.934 31766.934 -816.12203 -816.12203 Loop time of 31.2132 on 1 procs for 1000 steps with 2000 atoms Performance: 2.768 ns/day, 8.670 hours/ns, 32.038 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 | 30.712 | 30.712 | 30.712 | 0.0 | 98.40 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.092604 | 0.092604 | 0.092604 | 0.0 | 0.30 Output | 0.0001571 | 0.0001571 | 0.0001571 | 0.0 | 0.00 Modify | 0.3479 | 0.3479 | 0.3479 | 0.0 | 1.11 Other | | 0.06023 | | | 0.19 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: 111999.0 ave 111999 max 111999 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 111999 Ave neighs/atom = 55.999500 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 253.172719130171, Press = 1.74204417362308 Setting up Verlet run ... Unit style : metal Current step : 49000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.891 | 4.891 | 4.891 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 49000 -17670.192 -17670.192 -17734.729 -17734.729 249.76131 249.76131 31766.934 31766.934 -816.12203 -816.12203 50000 -17669.49 -17669.49 -17734.161 -17734.161 250.2841 250.2841 31746.686 31746.686 1156.5182 1156.5182 Loop time of 31.2154 on 1 procs for 1000 steps with 2000 atoms Performance: 2.768 ns/day, 8.671 hours/ns, 32.035 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 | 30.715 | 30.715 | 30.715 | 0.0 | 98.40 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.091979 | 0.091979 | 0.091979 | 0.0 | 0.29 Output | 0.00015688 | 0.00015688 | 0.00015688 | 0.0 | 0.00 Modify | 0.34755 | 0.34755 | 0.34755 | 0.0 | 1.11 Other | | 0.06092 | | | 0.20 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: 111998.0 ave 111998 max 111998 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 111998 Ave neighs/atom = 55.999000 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 253.173214132361, Press = 0.8214791219884 Setting up Verlet run ... Unit style : metal Current step : 50000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.891 | 4.891 | 4.891 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 50000 -17669.49 -17669.49 -17734.161 -17734.161 250.2841 250.2841 31746.686 31746.686 1156.5182 1156.5182 51000 -17668.022 -17668.022 -17733.224 -17733.224 252.33639 252.33639 31767.364 31767.364 -614.88995 -614.88995 Loop time of 31.2371 on 1 procs for 1000 steps with 2000 atoms Performance: 2.766 ns/day, 8.677 hours/ns, 32.013 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 | 30.736 | 30.736 | 30.736 | 0.0 | 98.40 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.09267 | 0.09267 | 0.09267 | 0.0 | 0.30 Output | 0.00015648 | 0.00015648 | 0.00015648 | 0.0 | 0.00 Modify | 0.34699 | 0.34699 | 0.34699 | 0.0 | 1.11 Other | | 0.06103 | | | 0.20 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: 111999.0 ave 111999 max 111999 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 111999 Ave neighs/atom = 55.999500 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 253.121034769754, Press = 0.984736816246092 Setting up Verlet run ... Unit style : metal Current step : 51000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.891 | 4.891 | 4.891 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 51000 -17668.022 -17668.022 -17733.224 -17733.224 252.33639 252.33639 31767.364 31767.364 -614.88995 -614.88995 52000 -17669.504 -17669.504 -17734.843 -17734.843 252.86875 252.86875 31728.341 31728.341 3278.5231 3278.5231 Loop time of 31.245 on 1 procs for 1000 steps with 2000 atoms Performance: 2.765 ns/day, 8.679 hours/ns, 32.005 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 | 30.744 | 30.744 | 30.744 | 0.0 | 98.40 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.092455 | 0.092455 | 0.092455 | 0.0 | 0.30 Output | 0.0001555 | 0.0001555 | 0.0001555 | 0.0 | 0.00 Modify | 0.34768 | 0.34768 | 0.34768 | 0.0 | 1.11 Other | | 0.0603 | | | 0.19 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: 111998.0 ave 111998 max 111998 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 111998 Ave neighs/atom = 55.999000 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 253.106675835423, Press = 0.896117325006684 Setting up Verlet run ... Unit style : metal Current step : 52000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.891 | 4.891 | 4.891 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 52000 -17669.504 -17669.504 -17734.843 -17734.843 252.86875 252.86875 31728.341 31728.341 3278.5231 3278.5231 53000 -17666.937 -17666.937 -17731.804 -17731.804 251.04356 251.04356 31787.69 31787.69 -2655.3273 -2655.3273 Loop time of 31.2254 on 1 procs for 1000 steps with 2000 atoms Performance: 2.767 ns/day, 8.674 hours/ns, 32.025 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 | 30.724 | 30.724 | 30.724 | 0.0 | 98.40 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.092283 | 0.092283 | 0.092283 | 0.0 | 0.30 Output | 0.00043724 | 0.00043724 | 0.00043724 | 0.0 | 0.00 Modify | 0.34731 | 0.34731 | 0.34731 | 0.0 | 1.11 Other | | 0.06099 | | | 0.20 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: 111999.0 ave 111999 max 111999 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 111999 Ave neighs/atom = 55.999500 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 253.147717460608, Press = 1.51200191267866 Setting up Verlet run ... Unit style : metal Current step : 53000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.891 | 4.891 | 4.891 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 53000 -17666.937 -17666.937 -17731.804 -17731.804 251.04356 251.04356 31787.69 31787.69 -2655.3273 -2655.3273 54000 -17668.888 -17668.888 -17734.093 -17734.093 252.35222 252.35222 31728.926 31728.926 2673.5971 2673.5971 Loop time of 31.2257 on 1 procs for 1000 steps with 2000 atoms Performance: 2.767 ns/day, 8.674 hours/ns, 32.025 timesteps/s 100.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 30.724 | 30.724 | 30.724 | 0.0 | 98.39 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.093277 | 0.093277 | 0.093277 | 0.0 | 0.30 Output | 0.00015446 | 0.00015446 | 0.00015446 | 0.0 | 0.00 Modify | 0.34737 | 0.34737 | 0.34737 | 0.0 | 1.11 Other | | 0.06083 | | | 0.19 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: 111998.0 ave 111998 max 111998 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 111998 Ave neighs/atom = 55.999000 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 253.152055151686, Press = 0.834490880169962 Setting up Verlet run ... Unit style : metal Current step : 54000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.891 | 4.891 | 4.891 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 54000 -17668.888 -17668.888 -17734.093 -17734.093 252.35222 252.35222 31728.926 31728.926 2673.5971 2673.5971 55000 -17666.729 -17666.729 -17733.696 -17733.696 259.16645 259.16645 31782.732 31782.732 -2531.9891 -2531.9891 Loop time of 31.2708 on 1 procs for 1000 steps with 2000 atoms Performance: 2.763 ns/day, 8.686 hours/ns, 31.979 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 | 30.768 | 30.768 | 30.768 | 0.0 | 98.39 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.092709 | 0.092709 | 0.092709 | 0.0 | 0.30 Output | 0.00015597 | 0.00015597 | 0.00015597 | 0.0 | 0.00 Modify | 0.34858 | 0.34858 | 0.34858 | 0.0 | 1.11 Other | | 0.06131 | | | 0.20 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: 111997.0 ave 111997 max 111997 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 111997 Ave neighs/atom = 55.998500 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 253.152697136112, Press = 1.66752933925016 Setting up Verlet run ... Unit style : metal Current step : 55000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.891 | 4.891 | 4.891 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 55000 -17666.729 -17666.729 -17733.696 -17733.696 259.16645 259.16645 31782.732 31782.732 -2531.9891 -2531.9891 56000 -17670.533 -17670.533 -17735.404 -17735.404 251.05928 251.05928 31764.364 31764.364 -439.48832 -439.48832 Loop time of 31.2481 on 1 procs for 1000 steps with 2000 atoms Performance: 2.765 ns/day, 8.680 hours/ns, 32.002 timesteps/s 100.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 30.746 | 30.746 | 30.746 | 0.0 | 98.39 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.092908 | 0.092908 | 0.092908 | 0.0 | 0.30 Output | 0.00015529 | 0.00015529 | 0.00015529 | 0.0 | 0.00 Modify | 0.34806 | 0.34806 | 0.34806 | 0.0 | 1.11 Other | | 0.06126 | | | 0.20 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: 111998.0 ave 111998 max 111998 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 111998 Ave neighs/atom = 55.999000 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 253.188883763386, Press = 0.206816653136526 Setting up Verlet run ... Unit style : metal Current step : 56000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.891 | 4.891 | 4.891 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 56000 -17670.533 -17670.533 -17735.404 -17735.404 251.05928 251.05928 31764.364 31764.364 -439.48832 -439.48832 57000 -17667.586 -17667.586 -17733.347 -17733.347 254.50171 254.50171 31765.43 31765.43 -441.3296 -441.3296 Loop time of 31.24 on 1 procs for 1000 steps with 2000 atoms Performance: 2.766 ns/day, 8.678 hours/ns, 32.010 timesteps/s 100.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 30.737 | 30.737 | 30.737 | 0.0 | 98.39 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.093308 | 0.093308 | 0.093308 | 0.0 | 0.30 Output | 0.00015615 | 0.00015615 | 0.00015615 | 0.0 | 0.00 Modify | 0.34841 | 0.34841 | 0.34841 | 0.0 | 1.12 Other | | 0.06072 | | | 0.19 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: 111998.0 ave 111998 max 111998 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 111998 Ave neighs/atom = 55.999000 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 253.184237385279, Press = 1.78350081809677 Setting up Verlet run ... Unit style : metal Current step : 57000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.891 | 4.8891 | 4.891 | 4.891 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 57000 -17625.032 -17625.032 -17710.644 -17710.644 331.3259 331.3259 31779.724 31779.724 1067.1485 1067.1485 58000 -17626.147 -17626.147 -17711.559 -17711.559 330.55132 330.55132 31778.697 31778.697 816.72693 816.72693 Loop time of 30.9301 on 1 procs for 1000 steps with 2000 atoms Performance: 2.793 ns/day, 8.592 hours/ns, 32.331 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 | 30.423 | 30.423 | 30.423 | 0.0 | 98.36 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.09414 | 0.09414 | 0.09414 | 0.0 | 0.30 Output | 0.00015627 | 0.00015627 | 0.00015627 | 0.0 | 0.00 Modify | 0.35036 | 0.35036 | 0.35036 | 0.0 | 1.13 Other | | 0.06212 | | | 0.20 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: 111989.0 ave 111989 max 111989 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 111989 Ave neighs/atom = 55.994500 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 332.729255055984, Press = 0.624828132352033 Setting up Verlet run ... Unit style : metal Current step : 58000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.891 | 4.891 | 4.891 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 58000 -17626.147 -17626.147 -17711.559 -17711.559 330.55132 330.55132 31778.697 31778.697 816.72693 816.72693 59000 -17626.39 -17626.39 -17712.847 -17712.847 334.59725 334.59725 31792.783 31792.783 -721.35835 -721.35835 Loop time of 30.9409 on 1 procs for 1000 steps with 2000 atoms Performance: 2.792 ns/day, 8.595 hours/ns, 32.320 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 | 30.436 | 30.436 | 30.436 | 0.0 | 98.37 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.094159 | 0.094159 | 0.094159 | 0.0 | 0.30 Output | 0.00015604 | 0.00015604 | 0.00015604 | 0.0 | 0.00 Modify | 0.34924 | 0.34924 | 0.34924 | 0.0 | 1.13 Other | | 0.06174 | | | 0.20 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: 111987.0 ave 111987 max 111987 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 111987 Ave neighs/atom = 55.993500 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 332.767336159359, Press = 0.510134254412547 Setting up Verlet run ... Unit style : metal Current step : 59000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.891 | 4.891 | 4.891 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 59000 -17626.39 -17626.39 -17712.847 -17712.847 334.59725 334.59725 31792.783 31792.783 -721.35835 -721.35835 60000 -17620.505 -17620.505 -17709.344 -17709.344 343.81496 343.81496 31795.566 31795.566 -611.07199 -611.07199 Loop time of 30.9747 on 1 procs for 1000 steps with 2000 atoms Performance: 2.789 ns/day, 8.604 hours/ns, 32.284 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 | 30.469 | 30.469 | 30.469 | 0.0 | 98.37 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.093774 | 0.093774 | 0.093774 | 0.0 | 0.30 Output | 0.00019228 | 0.00019228 | 0.00019228 | 0.0 | 0.00 Modify | 0.35023 | 0.35023 | 0.35023 | 0.0 | 1.13 Other | | 0.06151 | | | 0.20 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: 111988.0 ave 111988 max 111988 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 111988 Ave neighs/atom = 55.994000 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 332.809620443289, Press = -0.765775303969795 Setting up Verlet run ... Unit style : metal Current step : 60000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.891 | 4.891 | 4.891 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 60000 -17620.505 -17620.505 -17709.344 -17709.344 343.81496 343.81496 31795.566 31795.566 -611.07199 -611.07199 61000 -17627.086 -17627.086 -17711.034 -17711.034 324.88869 324.88869 31790.499 31790.499 -594.59075 -594.59075 Loop time of 30.995 on 1 procs for 1000 steps with 2000 atoms Performance: 2.788 ns/day, 8.610 hours/ns, 32.263 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 | 30.488 | 30.488 | 30.488 | 0.0 | 98.36 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.094487 | 0.094487 | 0.094487 | 0.0 | 0.30 Output | 0.00015589 | 0.00015589 | 0.00015589 | 0.0 | 0.00 Modify | 0.35071 | 0.35071 | 0.35071 | 0.0 | 1.13 Other | | 0.06203 | | | 0.20 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: 111980.0 ave 111980 max 111980 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 111980 Ave neighs/atom = 55.990000 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 332.841489710365, Press = 1.03476812016958 Setting up Verlet run ... Unit style : metal Current step : 61000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.891 | 4.891 | 4.891 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 61000 -17627.086 -17627.086 -17711.034 -17711.034 324.88869 324.88869 31790.499 31790.499 -594.59075 -594.59075 62000 -17624.608 -17624.608 -17709.948 -17709.948 330.27694 330.27694 31833.072 31833.072 -4697.8131 -4697.8131 Loop time of 31.0127 on 1 procs for 1000 steps with 2000 atoms Performance: 2.786 ns/day, 8.615 hours/ns, 32.245 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 | 30.506 | 30.506 | 30.506 | 0.0 | 98.37 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.094309 | 0.094309 | 0.094309 | 0.0 | 0.30 Output | 0.00015582 | 0.00015582 | 0.00015582 | 0.0 | 0.00 Modify | 0.3499 | 0.3499 | 0.3499 | 0.0 | 1.13 Other | | 0.06259 | | | 0.20 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: 111993.0 ave 111993 max 111993 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 111993 Ave neighs/atom = 55.996500 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 332.824172283094, Press = 0.897164670214727 Setting up Verlet run ... Unit style : metal Current step : 62000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.891 | 4.891 | 4.891 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 62000 -17624.608 -17624.608 -17709.948 -17709.948 330.27694 330.27694 31833.072 31833.072 -4697.8131 -4697.8131 63000 -17625.464 -17625.464 -17711.576 -17711.576 333.25957 333.25957 31820.431 31820.431 -3078.9742 -3078.9742 Loop time of 31.064 on 1 procs for 1000 steps with 2000 atoms Performance: 2.781 ns/day, 8.629 hours/ns, 32.192 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 | 30.557 | 30.557 | 30.557 | 0.0 | 98.37 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.09373 | 0.09373 | 0.09373 | 0.0 | 0.30 Output | 0.00015447 | 0.00015447 | 0.00015447 | 0.0 | 0.00 Modify | 0.35136 | 0.35136 | 0.35136 | 0.0 | 1.13 Other | | 0.06187 | | | 0.20 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: 111983.0 ave 111983 max 111983 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 111983 Ave neighs/atom = 55.991500 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 332.783493023917, Press = 0.815780039354382 Setting up Verlet run ... Unit style : metal Current step : 63000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.891 | 4.891 | 4.891 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 63000 -17625.464 -17625.464 -17711.576 -17711.576 333.25957 333.25957 31820.431 31820.431 -3078.9742 -3078.9742 64000 -17624.549 -17624.549 -17709.907 -17709.907 330.34761 330.34761 31794.952 31794.952 -499.98771 -499.98771 Loop time of 30.9847 on 1 procs for 1000 steps with 2000 atoms Performance: 2.788 ns/day, 8.607 hours/ns, 32.274 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 | 30.479 | 30.479 | 30.479 | 0.0 | 98.37 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.093554 | 0.093554 | 0.093554 | 0.0 | 0.30 Output | 0.00015559 | 0.00015559 | 0.00015559 | 0.0 | 0.00 Modify | 0.35008 | 0.35008 | 0.35008 | 0.0 | 1.13 Other | | 0.06189 | | | 0.20 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: 111979.0 ave 111979 max 111979 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 111979 Ave neighs/atom = 55.989500 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 332.76610667673, Press = 0.542298652826292 Setting up Verlet run ... Unit style : metal Current step : 64000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.891 | 4.891 | 4.891 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 64000 -17624.549 -17624.549 -17709.907 -17709.907 330.34761 330.34761 31794.952 31794.952 -499.98771 -499.98771 65000 -17625.761 -17625.761 -17711.738 -17711.738 332.73912 332.73912 31770.233 31770.233 1865.7558 1865.7558 Loop time of 30.9757 on 1 procs for 1000 steps with 2000 atoms Performance: 2.789 ns/day, 8.604 hours/ns, 32.283 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 | 30.468 | 30.468 | 30.468 | 0.0 | 98.36 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.093972 | 0.093972 | 0.093972 | 0.0 | 0.30 Output | 0.00015413 | 0.00015413 | 0.00015413 | 0.0 | 0.00 Modify | 0.35106 | 0.35106 | 0.35106 | 0.0 | 1.13 Other | | 0.062 | | | 0.20 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: 111979.0 ave 111979 max 111979 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 111979 Ave neighs/atom = 55.989500 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 332.778782568897, Press = -0.0902455560524525 Setting up Verlet run ... Unit style : metal Current step : 65000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.891 | 4.891 | 4.891 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 65000 -17625.761 -17625.761 -17711.738 -17711.738 332.73912 332.73912 31770.233 31770.233 1865.7558 1865.7558 66000 -17620.735 -17620.735 -17708.795 -17708.795 340.80214 340.80214 31764.261 31764.261 2393.2349 2393.2349 Loop time of 30.9706 on 1 procs for 1000 steps with 2000 atoms Performance: 2.790 ns/day, 8.603 hours/ns, 32.289 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 | 30.461 | 30.461 | 30.461 | 0.0 | 98.35 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.09417 | 0.09417 | 0.09417 | 0.0 | 0.30 Output | 0.00015574 | 0.00015574 | 0.00015574 | 0.0 | 0.00 Modify | 0.35302 | 0.35302 | 0.35302 | 0.0 | 1.14 Other | | 0.06225 | | | 0.20 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: 111988.0 ave 111988 max 111988 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 111988 Ave neighs/atom = 55.994000 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 332.806003297379, Press = 0.464233117428165 Setting up Verlet run ... Unit style : metal Current step : 66000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.891 | 4.891 | 4.891 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 66000 -17620.735 -17620.735 -17708.795 -17708.795 340.80214 340.80214 31764.261 31764.261 2393.2349 2393.2349 67000 -17626.434 -17626.434 -17712.992 -17712.992 334.98958 334.98958 31773.427 31773.427 1708.6741 1708.6741 Loop time of 30.9657 on 1 procs for 1000 steps with 2000 atoms Performance: 2.790 ns/day, 8.602 hours/ns, 32.294 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 | 30.459 | 30.459 | 30.459 | 0.0 | 98.36 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.094461 | 0.094461 | 0.094461 | 0.0 | 0.31 Output | 0.00015458 | 0.00015458 | 0.00015458 | 0.0 | 0.00 Modify | 0.35042 | 0.35042 | 0.35042 | 0.0 | 1.13 Other | | 0.06209 | | | 0.20 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: 111985.0 ave 111985 max 111985 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 111985 Ave neighs/atom = 55.992500 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 332.852000870995, Press = 0.132902619938433 Setting up Verlet run ... Unit style : metal Current step : 67000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.891 | 4.891 | 4.891 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 67000 -17626.434 -17626.434 -17712.992 -17712.992 334.98958 334.98958 31773.427 31773.427 1708.6741 1708.6741 68000 -17621.87 -17621.87 -17709.894 -17709.894 340.66228 340.66228 31818.686 31818.686 -2887.0001 -2887.0001 Loop time of 30.946 on 1 procs for 1000 steps with 2000 atoms Performance: 2.792 ns/day, 8.596 hours/ns, 32.314 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 | 30.438 | 30.438 | 30.438 | 0.0 | 98.36 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.093959 | 0.093959 | 0.093959 | 0.0 | 0.30 Output | 0.00015604 | 0.00015604 | 0.00015604 | 0.0 | 0.00 Modify | 0.35204 | 0.35204 | 0.35204 | 0.0 | 1.14 Other | | 0.06198 | | | 0.20 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: 111994.0 ave 111994 max 111994 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 111994 Ave neighs/atom = 55.997000 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 332.885635161679, Press = 0.168236448128181 Setting up Verlet run ... Unit style : metal Current step : 68000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.891 | 4.891 | 4.891 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 68000 -17621.87 -17621.87 -17709.894 -17709.894 340.66228 340.66228 31818.686 31818.686 -2887.0001 -2887.0001 69000 -17624.243 -17624.243 -17707.393 -17707.393 321.80057 321.80057 31804.795 31804.795 -1108.4565 -1108.4565 Loop time of 30.9888 on 1 procs for 1000 steps with 2000 atoms Performance: 2.788 ns/day, 8.608 hours/ns, 32.270 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 | 30.481 | 30.481 | 30.481 | 0.0 | 98.36 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.094517 | 0.094517 | 0.094517 | 0.0 | 0.31 Output | 0.00015427 | 0.00015427 | 0.00015427 | 0.0 | 0.00 Modify | 0.35129 | 0.35129 | 0.35129 | 0.0 | 1.13 Other | | 0.06192 | | | 0.20 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: 111983.0 ave 111983 max 111983 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 111983 Ave neighs/atom = 55.991500 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 332.877297675755, Press = 0.770783781761117 Setting up Verlet run ... Unit style : metal Current step : 69000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.891 | 4.891 | 4.891 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 69000 -17624.243 -17624.243 -17707.393 -17707.393 321.80057 321.80057 31804.795 31804.795 -1108.4565 -1108.4565 70000 -17628.373 -17628.373 -17714.621 -17714.621 333.7887 333.7887 31774.987 31774.987 1175.2195 1175.2195 Loop time of 30.9514 on 1 procs for 1000 steps with 2000 atoms Performance: 2.791 ns/day, 8.598 hours/ns, 32.309 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 | 30.443 | 30.443 | 30.443 | 0.0 | 98.36 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.094025 | 0.094025 | 0.094025 | 0.0 | 0.30 Output | 0.00015618 | 0.00015618 | 0.00015618 | 0.0 | 0.00 Modify | 0.35149 | 0.35149 | 0.35149 | 0.0 | 1.14 Other | | 0.06235 | | | 0.20 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: 111975.0 ave 111975 max 111975 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 111975 Ave neighs/atom = 55.987500 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 332.862705993374, Press = -0.180871535085856 Setting up Verlet run ... Unit style : metal Current step : 70000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.891 | 4.891 | 4.891 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 70000 -17628.373 -17628.373 -17714.621 -17714.621 333.7887 333.7887 31774.987 31774.987 1175.2195 1175.2195 71000 -17622.445 -17622.445 -17710.752 -17710.752 341.75852 341.75852 31803.632 31803.632 -1170.0081 -1170.0081 Loop time of 30.959 on 1 procs for 1000 steps with 2000 atoms Performance: 2.791 ns/day, 8.600 hours/ns, 32.301 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 | 30.451 | 30.451 | 30.451 | 0.0 | 98.36 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.094403 | 0.094403 | 0.094403 | 0.0 | 0.30 Output | 0.00015545 | 0.00015545 | 0.00015545 | 0.0 | 0.00 Modify | 0.35122 | 0.35122 | 0.35122 | 0.0 | 1.13 Other | | 0.06209 | | | 0.20 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: 111985.0 ave 111985 max 111985 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 111985 Ave neighs/atom = 55.992500 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 332.857698731202, Press = -0.363559173174155 Setting up Verlet run ... Unit style : metal Current step : 71000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.891 | 4.891 | 4.891 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 71000 -17622.445 -17622.445 -17710.752 -17710.752 341.75852 341.75852 31803.632 31803.632 -1170.0081 -1170.0081 72000 -17625.338 -17625.338 -17710.416 -17710.416 329.26135 329.26135 31844.189 31844.189 -5202.5406 -5202.5406 Loop time of 30.9251 on 1 procs for 1000 steps with 2000 atoms Performance: 2.794 ns/day, 8.590 hours/ns, 32.336 timesteps/s 100.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 30.418 | 30.418 | 30.418 | 0.0 | 98.36 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.094812 | 0.094812 | 0.094812 | 0.0 | 0.31 Output | 0.00015552 | 0.00015552 | 0.00015552 | 0.0 | 0.00 Modify | 0.35111 | 0.35111 | 0.35111 | 0.0 | 1.14 Other | | 0.06127 | | | 0.20 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: 111984.0 ave 111984 max 111984 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 111984 Ave neighs/atom = 55.992000 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 332.874376976787, Press = 0.255047237386784 Setting up Verlet run ... Unit style : metal Current step : 72000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.891 | 4.891 | 4.891 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 72000 -17625.338 -17625.338 -17710.416 -17710.416 329.26135 329.26135 31844.189 31844.189 -5202.5406 -5202.5406 73000 -17622.256 -17622.256 -17709.016 -17709.016 335.77206 335.77206 31834.162 31834.162 -4180.3392 -4180.3392 Loop time of 30.9755 on 1 procs for 1000 steps with 2000 atoms Performance: 2.789 ns/day, 8.604 hours/ns, 32.284 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 | 30.468 | 30.468 | 30.468 | 0.0 | 98.36 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.094727 | 0.094727 | 0.094727 | 0.0 | 0.31 Output | 0.00015799 | 0.00015799 | 0.00015799 | 0.0 | 0.00 Modify | 0.3509 | 0.3509 | 0.3509 | 0.0 | 1.13 Other | | 0.062 | | | 0.20 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: 111983.0 ave 111983 max 111983 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 111983 Ave neighs/atom = 55.991500 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 332.911712948899, Press = 0.314807602794303 Setting up Verlet run ... Unit style : metal Current step : 73000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.891 | 4.891 | 4.891 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 73000 -17622.256 -17622.256 -17709.016 -17709.016 335.77206 335.77206 31834.162 31834.162 -4180.3392 -4180.3392 74000 -17626.102 -17626.102 -17713.194 -17713.194 337.05753 337.05753 31794.106 31794.106 -956.13005 -956.13005 Loop time of 31.005 on 1 procs for 1000 steps with 2000 atoms Performance: 2.787 ns/day, 8.612 hours/ns, 32.253 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 | 30.497 | 30.497 | 30.497 | 0.0 | 98.36 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.094136 | 0.094136 | 0.094136 | 0.0 | 0.30 Output | 0.00019871 | 0.00019871 | 0.00019871 | 0.0 | 0.00 Modify | 0.35197 | 0.35197 | 0.35197 | 0.0 | 1.14 Other | | 0.06191 | | | 0.20 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: 111981.0 ave 111981 max 111981 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 111981 Ave neighs/atom = 55.990500 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 332.921280468574, Press = 0.208466998632183 Setting up Verlet run ... Unit style : metal Current step : 74000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.891 | 4.891 | 4.891 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 74000 -17626.102 -17626.102 -17713.194 -17713.194 337.05753 337.05753 31794.106 31794.106 -956.13005 -956.13005 75000 -17625.516 -17625.516 -17710.368 -17710.368 328.38524 328.38524 31804.987 31804.987 -1459.3231 -1459.3231 Loop time of 30.9773 on 1 procs for 1000 steps with 2000 atoms Performance: 2.789 ns/day, 8.605 hours/ns, 32.282 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 | 30.471 | 30.471 | 30.471 | 0.0 | 98.37 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.093684 | 0.093684 | 0.093684 | 0.0 | 0.30 Output | 0.00015731 | 0.00015731 | 0.00015731 | 0.0 | 0.00 Modify | 0.35122 | 0.35122 | 0.35122 | 0.0 | 1.13 Other | | 0.06123 | | | 0.20 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: 111987.0 ave 111987 max 111987 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 111987 Ave neighs/atom = 55.993500 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 332.889507494988, Press = 1.22136518211791 Setting up Verlet run ... Unit style : metal Current step : 75000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.891 | 4.891 | 4.891 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 75000 -17625.516 -17625.516 -17710.368 -17710.368 328.38524 328.38524 31804.987 31804.987 -1459.3231 -1459.3231 76000 -17629.293 -17629.293 -17715.414 -17715.414 333.29714 333.29714 31781.593 31781.593 -315.07326 -315.07326 Loop time of 31.0142 on 1 procs for 1000 steps with 2000 atoms Performance: 2.786 ns/day, 8.615 hours/ns, 32.243 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 | 30.505 | 30.505 | 30.505 | 0.0 | 98.36 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.094717 | 0.094717 | 0.094717 | 0.0 | 0.31 Output | 0.00015478 | 0.00015478 | 0.00015478 | 0.0 | 0.00 Modify | 0.35162 | 0.35162 | 0.35162 | 0.0 | 1.13 Other | | 0.06245 | | | 0.20 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: 111979.0 ave 111979 max 111979 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 111979 Ave neighs/atom = 55.989500 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 332.874728726872, Press = 0.941971387052114 Setting up Verlet run ... Unit style : metal Current step : 76000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.891 | 4.891 | 4.891 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 76000 -17629.293 -17629.293 -17715.414 -17715.414 333.29714 333.29714 31781.593 31781.593 -315.07326 -315.07326 77000 -17626.353 -17626.353 -17710.992 -17710.992 327.558 327.558 31756.279 31756.279 3141.5375 3141.5375 Loop time of 30.9434 on 1 procs for 1000 steps with 2000 atoms Performance: 2.792 ns/day, 8.595 hours/ns, 32.317 timesteps/s 100.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 30.436 | 30.436 | 30.436 | 0.0 | 98.36 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.094109 | 0.094109 | 0.094109 | 0.0 | 0.30 Output | 0.00015602 | 0.00015602 | 0.00015602 | 0.0 | 0.00 Modify | 0.35106 | 0.35106 | 0.35106 | 0.0 | 1.13 Other | | 0.06213 | | | 0.20 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: 111987.0 ave 111987 max 111987 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 111987 Ave neighs/atom = 55.993500 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 332.846149325028, Press = 0.653761881627228 Setting up Verlet run ... Unit style : metal Current step : 77000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.891 | 4.891 | 4.891 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 77000 -17626.353 -17626.353 -17710.992 -17710.992 327.558 327.558 31756.279 31756.279 3141.5375 3141.5375 78000 -17620.583 -17620.583 -17710.917 -17710.917 349.60269 349.60269 31807.08 31807.08 -2117.8947 -2117.8947 Loop time of 31.0361 on 1 procs for 1000 steps with 2000 atoms Performance: 2.784 ns/day, 8.621 hours/ns, 32.220 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 | 30.529 | 30.529 | 30.529 | 0.0 | 98.37 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.094803 | 0.094803 | 0.094803 | 0.0 | 0.31 Output | 0.00015526 | 0.00015526 | 0.00015526 | 0.0 | 0.00 Modify | 0.34985 | 0.34985 | 0.34985 | 0.0 | 1.13 Other | | 0.06221 | | | 0.20 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: 111985.0 ave 111985 max 111985 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 111985 Ave neighs/atom = 55.992500 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 332.864035828193, Press = -0.152859686739308 Setting up Verlet run ... Unit style : metal Current step : 78000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.891 | 4.891 | 4.891 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 78000 -17620.583 -17620.583 -17710.917 -17710.917 349.60269 349.60269 31807.08 31807.08 -2117.8947 -2117.8947 79000 -17625.285 -17625.285 -17711.675 -17711.675 334.33753 334.33753 31790.521 31790.521 39.978227 39.978227 Loop time of 30.9249 on 1 procs for 1000 steps with 2000 atoms Performance: 2.794 ns/day, 8.590 hours/ns, 32.336 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 | 30.418 | 30.418 | 30.418 | 0.0 | 98.36 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.093757 | 0.093757 | 0.093757 | 0.0 | 0.30 Output | 0.00015497 | 0.00015497 | 0.00015497 | 0.0 | 0.00 Modify | 0.35124 | 0.35124 | 0.35124 | 0.0 | 1.14 Other | | 0.06222 | | | 0.20 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: 111985.0 ave 111985 max 111985 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 111985 Ave neighs/atom = 55.992500 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 332.899393463147, Press = 0.197007263389735 Setting up Verlet run ... Unit style : metal Current step : 79000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.891 | 4.891 | 4.891 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 79000 -17625.285 -17625.285 -17711.675 -17711.675 334.33753 334.33753 31790.521 31790.521 39.978227 39.978227 80000 -17625.081 -17625.081 -17709.571 -17709.571 326.98765 326.98765 31783.935 31783.935 903.20421 903.20421 Loop time of 30.9856 on 1 procs for 1000 steps with 2000 atoms Performance: 2.788 ns/day, 8.607 hours/ns, 32.273 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 | 30.476 | 30.476 | 30.476 | 0.0 | 98.36 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.09462 | 0.09462 | 0.09462 | 0.0 | 0.31 Output | 0.0001564 | 0.0001564 | 0.0001564 | 0.0 | 0.00 Modify | 0.35246 | 0.35246 | 0.35246 | 0.0 | 1.14 Other | | 0.06239 | | | 0.20 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: 111991.0 ave 111991 max 111991 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 111991 Ave neighs/atom = 55.995500 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 332.901731596222, Press = 0.254552097078739 Setting up Verlet run ... Unit style : metal Current step : 80000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.891 | 4.891 | 4.891 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 80000 -17625.081 -17625.081 -17709.571 -17709.571 326.98765 326.98765 31783.935 31783.935 903.20421 903.20421 81000 -17624.319 -17624.319 -17711.654 -17711.654 337.99445 337.99445 31772.003 31772.003 1884.5938 1884.5938 Loop time of 30.9153 on 1 procs for 1000 steps with 2000 atoms Performance: 2.795 ns/day, 8.588 hours/ns, 32.346 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 | 30.411 | 30.411 | 30.411 | 0.0 | 98.37 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.093711 | 0.093711 | 0.093711 | 0.0 | 0.30 Output | 0.00014895 | 0.00014895 | 0.00014895 | 0.0 | 0.00 Modify | 0.34886 | 0.34886 | 0.34886 | 0.0 | 1.13 Other | | 0.06163 | | | 0.20 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: 111987.0 ave 111987 max 111987 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 111987 Ave neighs/atom = 55.993500 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 332.884294211246, Press = -0.54046133885272 Setting up Verlet run ... Unit style : metal Current step : 81000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.891 | 4.891 | 4.891 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 81000 -17624.319 -17624.319 -17711.654 -17711.654 337.99445 337.99445 31772.003 31772.003 1884.5938 1884.5938 82000 -17626.168 -17626.168 -17710.605 -17710.605 326.77691 326.77691 31779.982 31779.982 353.68196 353.68196 Loop time of 29.429 on 1 procs for 1000 steps with 2000 atoms Performance: 2.936 ns/day, 8.175 hours/ns, 33.980 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 | 28.943 | 28.943 | 28.943 | 0.0 | 98.35 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.089447 | 0.089447 | 0.089447 | 0.0 | 0.30 Output | 0.00046492 | 0.00046492 | 0.00046492 | 0.0 | 0.00 Modify | 0.33591 | 0.33591 | 0.33591 | 0.0 | 1.14 Other | | 0.06045 | | | 0.21 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: 111990.0 ave 111990 max 111990 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 111990 Ave neighs/atom = 55.995000 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 332.872940419461, Press = -0.643374768502035 Setting up Verlet run ... Unit style : metal Current step : 82000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.891 | 4.891 | 4.891 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 82000 -17626.168 -17626.168 -17710.605 -17710.605 326.77691 326.77691 31779.982 31779.982 353.68196 353.68196 83000 -17622.205 -17622.205 -17709.222 -17709.222 336.76502 336.76502 31779.682 31779.682 906.30112 906.30112 Loop time of 29.5577 on 1 procs for 1000 steps with 2000 atoms Performance: 2.923 ns/day, 8.210 hours/ns, 33.832 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 | 29.068 | 29.068 | 29.068 | 0.0 | 98.34 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.090669 | 0.090669 | 0.090669 | 0.0 | 0.31 Output | 0.00014771 | 0.00014771 | 0.00014771 | 0.0 | 0.00 Modify | 0.33835 | 0.33835 | 0.33835 | 0.0 | 1.14 Other | | 0.06085 | | | 0.21 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: 111979.0 ave 111979 max 111979 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 111979 Ave neighs/atom = 55.989500 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 332.901137440584, Press = 0.00381025588710128 Setting up Verlet run ... Unit style : metal Current step : 83000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.891 | 4.891 | 4.891 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 83000 -17622.205 -17622.205 -17709.222 -17709.222 336.76502 336.76502 31779.682 31779.682 906.30112 906.30112 84000 -17625.65 -17625.65 -17711.83 -17711.83 333.52837 333.52837 31809.41 31809.41 -2337.2089 -2337.2089 Loop time of 29.355 on 1 procs for 1000 steps with 2000 atoms Performance: 2.943 ns/day, 8.154 hours/ns, 34.066 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 | 28.87 | 28.87 | 28.87 | 0.0 | 98.35 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.089914 | 0.089914 | 0.089914 | 0.0 | 0.31 Output | 0.00014667 | 0.00014667 | 0.00014667 | 0.0 | 0.00 Modify | 0.33517 | 0.33517 | 0.33517 | 0.0 | 1.14 Other | | 0.05932 | | | 0.20 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: 111981.0 ave 111981 max 111981 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 111981 Ave neighs/atom = 55.990500 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 332.923822221796, Press = 0.0810428208335276 Setting up Verlet run ... Unit style : metal Current step : 84000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.891 | 4.891 | 4.891 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 84000 -17625.65 -17625.65 -17711.83 -17711.83 333.52837 333.52837 31809.41 31809.41 -2337.2089 -2337.2089 85000 -17620.56 -17620.56 -17705.79 -17705.79 329.84893 329.84893 31793.794 31793.794 -62.338445 -62.338445 Loop time of 29.2955 on 1 procs for 1000 steps with 2000 atoms Performance: 2.949 ns/day, 8.138 hours/ns, 34.135 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 | 28.809 | 28.809 | 28.809 | 0.0 | 98.34 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.090194 | 0.090194 | 0.090194 | 0.0 | 0.31 Output | 0.00019299 | 0.00019299 | 0.00019299 | 0.0 | 0.00 Modify | 0.33535 | 0.33535 | 0.33535 | 0.0 | 1.14 Other | | 0.06028 | | | 0.21 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: 111982.0 ave 111982 max 111982 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 111982 Ave neighs/atom = 55.991000 Neighbor list builds = 0 Dangerous builds = 0 31787.2828685616 LAMMPS calculation completed