# periodic boundary conditions along all three dimensions boundary p p p # Set neighbor skin variable neigh_skin equal 2.0*${_u_distance} variable neigh_skin equal 2.0*1 neighbor ${neigh_skin} bin neighbor 2 bin # create a supercell with cubic lattice (fcc, bcc, sc, or diamond) # using 10*10*10 conventional (orthogonal) unit cells variable latticeconst_converted equal 3.521391771733761*${_u_distance} variable latticeconst_converted equal 3.521391771733761*1 lattice fcc ${latticeconst_converted} lattice fcc 3.52139177173376 Lattice spacing in x,y,z = 3.5213918 3.5213918 3.5213918 region simbox block 0 10 0 10 0 10 units lattice create_box 1 simbox Created orthogonal box = (0.0000000 0.0000000 0.0000000) to (35.213918 35.213918 35.213918) 1 by 1 by 1 MPI processor grid create_atoms 1 box Created 4000 atoms create_atoms CPU = 0.001 seconds variable mass_converted equal 58.6934*${_u_mass} variable mass_converted equal 58.6934*1 kim_interactions Ni #=== BEGIN kim_interactions ================================== pair_style kim MEAM_LAMMPS_ChoiKimSeol_2017_NiMn__MO_348689608050_000 pair_coeff * * Ni #=== END kim_interactions ==================================== mass 1 ${mass_converted} mass 1 58.6934 # initial volume variable v equal vol # assign formula variable V0 equal ${v} # evaluate initial value variable V0 equal 43665.9622831874 variable V0_metal equal ${V0}/(${_u_distance}*${_u_distance}*${_u_distance}) variable V0_metal equal 43665.9622831874/(${_u_distance}*${_u_distance}*${_u_distance}) variable V0_metal equal 43665.9622831874/(1*${_u_distance}*${_u_distance}) variable V0_metal equal 43665.9622831874/(1*1*${_u_distance}) variable V0_metal equal 43665.9622831874/(1*1*1) variable V0_metal_times1000 equal ${V0_metal}*1000 variable V0_metal_times1000 equal 43665.9622831874*1000 print "Initial system volume: ${V0_metal} Angstroms^3" Initial system volume: 43665.9622831874 Angstroms^3 # set the time step to 0.001 picoseconds variable timestep_converted equal 0.001*${_u_time} variable timestep_converted equal 0.001*1 timestep ${timestep_converted} timestep 0.001 variable temp_converted equal 273.15*${_u_temperature} variable temp_converted equal 273.15*1 variable Tdamp_converted equal 0.1*${_u_time} variable Tdamp_converted equal 0.1*1 variable press_converted equal 0.0*${_u_pressure} variable press_converted equal 0.0*1 variable Pdamp_converted equal 1*${_u_time} variable Pdamp_converted equal 1*1 # create initial velocities consistent with the chosen temperature velocity all create ${temp_converted} 17 mom yes rot yes velocity all create 273.15 17 mom yes rot yes # set NPT ensemble for all atoms fix ensemble all npt temp ${temp_converted} ${temp_converted} ${Tdamp_converted} iso ${press_converted} ${press_converted} ${Pdamp_converted} fix ensemble all npt temp 273.15 ${temp_converted} ${Tdamp_converted} iso ${press_converted} ${press_converted} ${Pdamp_converted} fix ensemble all npt temp 273.15 273.15 ${Tdamp_converted} iso ${press_converted} ${press_converted} ${Pdamp_converted} fix ensemble all npt temp 273.15 273.15 0.1 iso ${press_converted} ${press_converted} ${Pdamp_converted} fix ensemble all npt temp 273.15 273.15 0.1 iso 0 ${press_converted} ${Pdamp_converted} fix ensemble all npt temp 273.15 273.15 0.1 iso 0 0 ${Pdamp_converted} fix ensemble all npt temp 273.15 273.15 0.1 iso 0 0 1 # compute the time averages of pressure, temperature, and volume, respectively # ignore the first 5000 timesteps variable etotal_metal equal etotal/${_u_energy} variable etotal_metal equal etotal/1 variable pe_metal equal pe/${_u_energy} variable pe_metal equal pe/1 variable T_metal equal temp/${_u_temperature} variable T_metal equal temp/1 variable V_metal equal vol/(${_u_distance}*${_u_distance}*${_u_distance}) variable V_metal equal vol/(1*${_u_distance}*${_u_distance}) variable V_metal equal vol/(1*1*${_u_distance}) variable V_metal equal vol/(1*1*1) variable P_metal equal press/${_u_pressure} variable P_metal equal press/1 fix avgmyTemp all ave/time 5 20 100 v_T_metal ave running start 5000 fix avgmyPress all ave/time 5 20 100 v_P_metal ave running start 5000 fix avgmyVol all ave/time 5 20 100 v_V_metal ave running start 5000 # extract fix quantities into variables so they can be used in if-else logic later. variable T equal f_avgmyTemp variable P equal f_avgmyPress variable V equal f_avgmyVol # set error bounds for temperature and pressure in original metal units (K and bar) variable T_low equal "273.15 - 0.2" variable T_up equal "273.15 + 0.2" variable P_low equal "0.0 - 0.2" variable P_up equal "0.0 + 0.2" # print to logfile every 1000 timesteps thermo_style custom step etotal v_etotal_metal pe v_pe_metal temp v_T_metal vol v_V_metal press v_P_metal thermo 1000 # Run a simulation for at most 2000*1000 timesteps. At each 1000th time step, check # whether the temperature and pressure have converged. If yes, break. label top variable a loop 2000 run 1000 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6 ghost atom cutoff = 6 binsize = 3, bins = 12 12 12 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Per MPI rank memory allocation (min/avg/max) = 4.610 | 4.610 | 4.610 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 0 -17658.806 -17658.806 -17800 -17800 273.15 273.15 43665.962 43665.962 3453.7481 3453.7481 1000 -17508.577 -17508.577 -17657.58 -17657.58 288.25501 288.25501 44142.338 44142.338 -1595.3465 -1595.3465 Loop time of 81.1025 on 1 procs for 1000 steps with 4000 atoms Performance: 1.065 ns/day, 22.528 hours/ns, 12.330 timesteps/s 77.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 80.888 | 80.888 | 80.888 | 0.0 | 99.73 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.037402 | 0.037402 | 0.037402 | 0.0 | 0.05 Output | 3.89e-05 | 3.89e-05 | 3.89e-05 | 0.0 | 0.00 Modify | 0.15845 | 0.15845 | 0.15845 | 0.0 | 0.20 Other | | 0.01906 | | | 0.02 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 312000.0 ave 312000 max 312000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 312000 Ave neighs/atom = 78.000000 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 0, Press = 0 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.610 | 4.610 | 4.610 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 1000 -17508.577 -17508.577 -17657.58 -17657.58 288.25501 288.25501 44142.338 44142.338 -1595.3465 -1595.3465 2000 -17517.097 -17517.097 -17655.248 -17655.248 267.26217 267.26217 44092.267 44092.267 513.4542 513.4542 Loop time of 82.4998 on 1 procs for 1000 steps with 4000 atoms Performance: 1.047 ns/day, 22.917 hours/ns, 12.121 timesteps/s 80.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 82.194 | 82.194 | 82.194 | 0.0 | 99.63 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.050917 | 0.050917 | 0.050917 | 0.0 | 0.06 Output | 4.59e-05 | 4.59e-05 | 4.59e-05 | 0.0 | 0.00 Modify | 0.23667 | 0.23667 | 0.23667 | 0.0 | 0.29 Other | | 0.01836 | | | 0.02 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 313692.0 ave 313692 max 313692 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 313692 Ave neighs/atom = 78.423000 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 0, Press = 0 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.610 | 4.610 | 4.610 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 2000 -17517.097 -17517.097 -17655.248 -17655.248 267.26217 267.26217 44092.267 44092.267 513.4542 513.4542 3000 -17516.726 -17516.726 -17657.17 -17657.17 271.6995 271.6995 44091.073 44091.073 359.78776 359.78776 Loop time of 86.4306 on 1 procs for 1000 steps with 4000 atoms Performance: 1.000 ns/day, 24.008 hours/ns, 11.570 timesteps/s 77.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 86.2 | 86.2 | 86.2 | 0.0 | 99.73 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.057302 | 0.057302 | 0.057302 | 0.0 | 0.07 Output | 4.69e-05 | 4.69e-05 | 4.69e-05 | 0.0 | 0.00 Modify | 0.15478 | 0.15478 | 0.15478 | 0.0 | 0.18 Other | | 0.01824 | | | 0.02 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 313914.0 ave 313914 max 313914 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 313914 Ave neighs/atom = 78.478500 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 0, Press = 0 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.610 | 4.610 | 4.610 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 3000 -17516.726 -17516.726 -17657.17 -17657.17 271.6995 271.6995 44091.073 44091.073 359.78776 359.78776 4000 -17513.956 -17513.956 -17654.336 -17654.336 271.57441 271.57441 44109.023 44109.023 -41.666718 -41.666718 Loop time of 86.4312 on 1 procs for 1000 steps with 4000 atoms Performance: 1.000 ns/day, 24.009 hours/ns, 11.570 timesteps/s 78.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 86.178 | 86.178 | 86.178 | 0.0 | 99.71 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.037761 | 0.037761 | 0.037761 | 0.0 | 0.04 Output | 4.4e-05 | 4.4e-05 | 4.4e-05 | 0.0 | 0.00 Modify | 0.19674 | 0.19674 | 0.19674 | 0.0 | 0.23 Other | | 0.0182 | | | 0.02 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 313942.0 ave 313942 max 313942 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 313942 Ave neighs/atom = 78.485500 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 0, Press = 0 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.610 | 4.610 | 4.610 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 4000 -17513.956 -17513.956 -17654.336 -17654.336 271.57441 271.57441 44109.023 44109.023 -41.666718 -41.666718 5000 -17518.161 -17518.161 -17659.478 -17659.478 273.38583 273.38583 44103.642 44103.642 -295.97794 -295.97794 Loop time of 82.4141 on 1 procs for 1000 steps with 4000 atoms Performance: 1.048 ns/day, 22.893 hours/ns, 12.134 timesteps/s 81.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 82.12 | 82.12 | 82.12 | 0.0 | 99.64 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.098945 | 0.098945 | 0.098945 | 0.0 | 0.12 Output | 3.44e-05 | 3.44e-05 | 3.44e-05 | 0.0 | 0.00 Modify | 0.17692 | 0.17692 | 0.17692 | 0.0 | 0.21 Other | | 0.0181 | | | 0.02 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 313854.0 ave 313854 max 313854 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 313854 Ave neighs/atom = 78.463500 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 270.611134911599, Press = -333.670506027715 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.610 | 4.610 | 4.610 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 5000 -17518.161 -17518.161 -17659.478 -17659.478 273.38583 273.38583 44103.642 44103.642 -295.97794 -295.97794 6000 -17512.851 -17512.851 -17654.119 -17654.119 273.29247 273.29247 44060.629 44060.629 2027.4827 2027.4827 Loop time of 84.8892 on 1 procs for 1000 steps with 4000 atoms Performance: 1.018 ns/day, 23.580 hours/ns, 11.780 timesteps/s 78.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 84.644 | 84.644 | 84.644 | 0.0 | 99.71 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.039376 | 0.039376 | 0.039376 | 0.0 | 0.05 Output | 2.74e-05 | 2.74e-05 | 2.74e-05 | 0.0 | 0.00 Modify | 0.18585 | 0.18585 | 0.18585 | 0.0 | 0.22 Other | | 0.01991 | | | 0.02 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 313804.0 ave 313804 max 313804 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 313804 Ave neighs/atom = 78.451000 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 272.788199705705, Press = 6.1962328267417 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.610 | 4.610 | 4.610 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 6000 -17512.851 -17512.851 -17654.119 -17654.119 273.29247 273.29247 44060.629 44060.629 2027.4827 2027.4827 7000 -17518.113 -17518.113 -17657.601 -17657.601 269.84982 269.84982 44152.994 44152.994 -2174.9743 -2174.9743 Loop time of 80.1377 on 1 procs for 1000 steps with 4000 atoms Performance: 1.078 ns/day, 22.260 hours/ns, 12.479 timesteps/s 83.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 79.879 | 79.879 | 79.879 | 0.0 | 99.68 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.057528 | 0.057528 | 0.057528 | 0.0 | 0.07 Output | 3.48e-05 | 3.48e-05 | 3.48e-05 | 0.0 | 0.00 Modify | 0.18296 | 0.18296 | 0.18296 | 0.0 | 0.23 Other | | 0.01796 | | | 0.02 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 314060.0 ave 314060 max 314060 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 314060 Ave neighs/atom = 78.515000 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 273.017667384592, Press = 7.42241089859376 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.610 | 4.610 | 4.610 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 7000 -17518.113 -17518.113 -17657.601 -17657.601 269.84982 269.84982 44152.994 44152.994 -2174.9743 -2174.9743 8000 -17515.198 -17515.198 -17660.324 -17660.324 280.75567 280.75567 44097.634 44097.634 -104.30283 -104.30283 Loop time of 83.9785 on 1 procs for 1000 steps with 4000 atoms Performance: 1.029 ns/day, 23.327 hours/ns, 11.908 timesteps/s 79.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 83.664 | 83.664 | 83.664 | 0.0 | 99.63 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.059063 | 0.059063 | 0.059063 | 0.0 | 0.07 Output | 3.37e-05 | 3.37e-05 | 3.37e-05 | 0.0 | 0.00 Modify | 0.23708 | 0.23708 | 0.23708 | 0.0 | 0.28 Other | | 0.01802 | | | 0.02 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 313778.0 ave 313778 max 313778 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 313778 Ave neighs/atom = 78.444500 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 272.96495770128, Press = -22.1650600015658 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.610 | 4.610 | 4.610 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 8000 -17515.198 -17515.198 -17660.324 -17660.324 280.75567 280.75567 44097.634 44097.634 -104.30283 -104.30283 9000 -17519.002 -17519.002 -17659.503 -17659.503 271.80965 271.80965 44081.577 44081.577 584.34846 584.34846 Loop time of 81.4167 on 1 procs for 1000 steps with 4000 atoms Performance: 1.061 ns/day, 22.616 hours/ns, 12.282 timesteps/s 82.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 81.199 | 81.199 | 81.199 | 0.0 | 99.73 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.038598 | 0.038598 | 0.038598 | 0.0 | 0.05 Output | 3.51e-05 | 3.51e-05 | 3.51e-05 | 0.0 | 0.00 Modify | 0.16054 | 0.16054 | 0.16054 | 0.0 | 0.20 Other | | 0.01812 | | | 0.02 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 313732.0 ave 313732 max 313732 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 313732 Ave neighs/atom = 78.433000 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 272.602524841462, Press = 1.69503935053226 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.610 | 4.610 | 4.610 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 9000 -17519.002 -17519.002 -17659.503 -17659.503 271.80965 271.80965 44081.577 44081.577 584.34846 584.34846 10000 -17509.556 -17509.556 -17653.353 -17653.353 278.18346 278.18346 44139.015 44139.015 -1088.1274 -1088.1274 Loop time of 83.3035 on 1 procs for 1000 steps with 4000 atoms Performance: 1.037 ns/day, 23.140 hours/ns, 12.004 timesteps/s 81.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 83.015 | 83.015 | 83.015 | 0.0 | 99.65 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.05791 | 0.05791 | 0.05791 | 0.0 | 0.07 Output | 5.52e-05 | 5.52e-05 | 5.52e-05 | 0.0 | 0.00 Modify | 0.21223 | 0.21223 | 0.21223 | 0.0 | 0.25 Other | | 0.01823 | | | 0.02 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 313794.0 ave 313794 max 313794 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 313794 Ave neighs/atom = 78.448500 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 272.920791485074, Press = -2.8275828317863 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.610 | 4.610 | 4.610 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 10000 -17509.556 -17509.556 -17653.353 -17653.353 278.18346 278.18346 44139.015 44139.015 -1088.1274 -1088.1274 11000 -17517.61 -17517.61 -17654.684 -17654.684 265.17788 265.17788 44083.794 44083.794 857.99571 857.99571 Loop time of 83.1675 on 1 procs for 1000 steps with 4000 atoms Performance: 1.039 ns/day, 23.102 hours/ns, 12.024 timesteps/s 80.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 82.91 | 82.91 | 82.91 | 0.0 | 99.69 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.037029 | 0.037029 | 0.037029 | 0.0 | 0.04 Output | 2.74e-05 | 2.74e-05 | 2.74e-05 | 0.0 | 0.00 Modify | 0.20203 | 0.20203 | 0.20203 | 0.0 | 0.24 Other | | 0.018 | | | 0.02 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 313740.0 ave 313740 max 313740 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 313740 Ave neighs/atom = 78.435000 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 273.111359634265, Press = -5.06887725563547 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.610 | 4.610 | 4.610 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 11000 -17517.61 -17517.61 -17654.684 -17654.684 265.17788 265.17788 44083.794 44083.794 857.99571 857.99571 12000 -17519.845 -17519.845 -17660.93 -17660.93 272.93846 272.93846 44077.693 44077.693 626.49229 626.49229 Loop time of 83.7743 on 1 procs for 1000 steps with 4000 atoms Performance: 1.031 ns/day, 23.271 hours/ns, 11.937 timesteps/s 80.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 83.497 | 83.497 | 83.497 | 0.0 | 99.67 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.037633 | 0.037633 | 0.037633 | 0.0 | 0.04 Output | 3.5e-05 | 3.5e-05 | 3.5e-05 | 0.0 | 0.00 Modify | 0.22134 | 0.22134 | 0.22134 | 0.0 | 0.26 Other | | 0.0181 | | | 0.02 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 313876.0 ave 313876 max 313876 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 313876 Ave neighs/atom = 78.469000 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 273.170098747041, Press = 6.06909955994922 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.610 | 4.610 | 4.610 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 12000 -17519.845 -17519.845 -17660.93 -17660.93 272.93846 272.93846 44077.693 44077.693 626.49229 626.49229 13000 -17515.301 -17515.301 -17658.844 -17658.844 277.69308 277.69308 44168.988 44168.988 -2879.6615 -2879.6615 Loop time of 84.4722 on 1 procs for 1000 steps with 4000 atoms Performance: 1.023 ns/day, 23.465 hours/ns, 11.838 timesteps/s 79.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 84.222 | 84.222 | 84.222 | 0.0 | 99.70 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.037445 | 0.037445 | 0.037445 | 0.0 | 0.04 Output | 3.45e-05 | 3.45e-05 | 3.45e-05 | 0.0 | 0.00 Modify | 0.19378 | 0.19378 | 0.19378 | 0.0 | 0.23 Other | | 0.01848 | | | 0.02 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 313796.0 ave 313796 max 313796 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 313796 Ave neighs/atom = 78.449000 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 273.041610150651, Press = -4.17411468966437 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.610 | 4.610 | 4.610 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 13000 -17515.301 -17515.301 -17658.844 -17658.844 277.69308 277.69308 44168.988 44168.988 -2879.6615 -2879.6615 14000 -17520.904 -17520.904 -17661.442 -17661.442 271.88057 271.88057 44067.123 44067.123 971.6082 971.6082 Loop time of 83.236 on 1 procs for 1000 steps with 4000 atoms Performance: 1.038 ns/day, 23.121 hours/ns, 12.014 timesteps/s 81.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 82.989 | 82.989 | 82.989 | 0.0 | 99.70 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.067559 | 0.067559 | 0.067559 | 0.0 | 0.08 Output | 3.47e-05 | 3.47e-05 | 3.47e-05 | 0.0 | 0.00 Modify | 0.16111 | 0.16111 | 0.16111 | 0.0 | 0.19 Other | | 0.01814 | | | 0.02 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 313650.0 ave 313650 max 313650 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 313650 Ave neighs/atom = 78.412500 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 272.83829126527, Press = -4.43002956489681 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.610 | 4.610 | 4.610 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 14000 -17520.904 -17520.904 -17661.442 -17661.442 271.88057 271.88057 44067.123 44067.123 971.6082 971.6082 15000 -17517.759 -17517.759 -17657.375 -17657.375 270.09652 270.09652 44096.818 44096.818 152.22541 152.22541 Loop time of 80.6616 on 1 procs for 1000 steps with 4000 atoms Performance: 1.071 ns/day, 22.406 hours/ns, 12.397 timesteps/s 82.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 80.406 | 80.406 | 80.406 | 0.0 | 99.68 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.057388 | 0.057388 | 0.057388 | 0.0 | 0.07 Output | 3.45e-05 | 3.45e-05 | 3.45e-05 | 0.0 | 0.00 Modify | 0.17991 | 0.17991 | 0.17991 | 0.0 | 0.22 Other | | 0.01796 | | | 0.02 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 313742.0 ave 313742 max 313742 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 313742 Ave neighs/atom = 78.435500 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 272.824892997808, Press = 1.52579094112054 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.610 | 4.610 | 4.610 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 15000 -17517.759 -17517.759 -17657.375 -17657.375 270.09652 270.09652 44096.818 44096.818 152.22541 152.22541 16000 -17513.576 -17513.576 -17658.037 -17658.037 279.46965 279.46965 44126.701 44126.701 -1048.8642 -1048.8642 Loop time of 86.4259 on 1 procs for 1000 steps with 4000 atoms Performance: 1.000 ns/day, 24.007 hours/ns, 11.571 timesteps/s 77.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 86.1 | 86.1 | 86.1 | 0.0 | 99.62 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.082423 | 0.082423 | 0.082423 | 0.0 | 0.10 Output | 3.29e-05 | 3.29e-05 | 3.29e-05 | 0.0 | 0.00 Modify | 0.22561 | 0.22561 | 0.22561 | 0.0 | 0.26 Other | | 0.01808 | | | 0.02 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 313812.0 ave 313812 max 313812 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 313812 Ave neighs/atom = 78.453000 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 272.766925441531, Press = -2.13097545559252 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.610 | 4.610 | 4.610 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 16000 -17513.576 -17513.576 -17658.037 -17658.037 279.46965 279.46965 44126.701 44126.701 -1048.8642 -1048.8642 17000 -17520.542 -17520.542 -17660.34 -17660.34 270.44874 270.44874 44076.785 44076.785 635.25039 635.25039 Loop time of 83.1133 on 1 procs for 1000 steps with 4000 atoms Performance: 1.040 ns/day, 23.087 hours/ns, 12.032 timesteps/s 80.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 82.796 | 82.796 | 82.796 | 0.0 | 99.62 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.057594 | 0.057594 | 0.057594 | 0.0 | 0.07 Output | 3.51e-05 | 3.51e-05 | 3.51e-05 | 0.0 | 0.00 Modify | 0.22102 | 0.22102 | 0.22102 | 0.0 | 0.27 Other | | 0.03818 | | | 0.05 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 313638.0 ave 313638 max 313638 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 313638 Ave neighs/atom = 78.409500 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 272.73323404334, Press = -2.64177257720115 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.610 | 4.610 | 4.610 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 17000 -17520.542 -17520.542 -17660.34 -17660.34 270.44874 270.44874 44076.785 44076.785 635.25039 635.25039 18000 -17514.995 -17514.995 -17657.592 -17657.592 275.8631 275.8631 44069.63 44069.63 1218.033 1218.033 Loop time of 84.8605 on 1 procs for 1000 steps with 4000 atoms Performance: 1.018 ns/day, 23.572 hours/ns, 11.784 timesteps/s 78.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 84.532 | 84.532 | 84.532 | 0.0 | 99.61 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.057587 | 0.057587 | 0.057587 | 0.0 | 0.07 Output | 3.4e-05 | 3.4e-05 | 3.4e-05 | 0.0 | 0.00 Modify | 0.23314 | 0.23314 | 0.23314 | 0.0 | 0.27 Other | | 0.03801 | | | 0.04 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 313840.0 ave 313840 max 313840 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 313840 Ave neighs/atom = 78.460000 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 272.664389214048, Press = 3.63875056961316 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.610 | 4.610 | 4.610 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 18000 -17514.995 -17514.995 -17657.592 -17657.592 275.8631 275.8631 44069.63 44069.63 1218.033 1218.033 19000 -17518.055 -17518.055 -17658.675 -17658.675 272.04014 272.04014 44151.678 44151.678 -2268.4002 -2268.4002 Loop time of 85.4367 on 1 procs for 1000 steps with 4000 atoms Performance: 1.011 ns/day, 23.732 hours/ns, 11.705 timesteps/s 78.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 85.129 | 85.129 | 85.129 | 0.0 | 99.64 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.051108 | 0.051108 | 0.051108 | 0.0 | 0.06 Output | 3.43e-05 | 3.43e-05 | 3.43e-05 | 0.0 | 0.00 Modify | 0.23835 | 0.23835 | 0.23835 | 0.0 | 0.28 Other | | 0.01812 | | | 0.02 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 313900.0 ave 313900 max 313900 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 313900 Ave neighs/atom = 78.475000 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 272.636684331951, Press = -2.12401562139241 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.610 | 4.610 | 4.610 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 19000 -17518.055 -17518.055 -17658.675 -17658.675 272.04014 272.04014 44151.678 44151.678 -2268.4002 -2268.4002 20000 -17515.754 -17515.754 -17656.165 -17656.165 271.6346 271.6346 44070.105 44070.105 1390.0306 1390.0306 Loop time of 85.5729 on 1 procs for 1000 steps with 4000 atoms Performance: 1.010 ns/day, 23.770 hours/ns, 11.686 timesteps/s 78.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 85.317 | 85.317 | 85.317 | 0.0 | 99.70 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.037371 | 0.037371 | 0.037371 | 0.0 | 0.04 Output | 2.82e-05 | 2.82e-05 | 2.82e-05 | 0.0 | 0.00 Modify | 0.18069 | 0.18069 | 0.18069 | 0.0 | 0.21 Other | | 0.03807 | | | 0.04 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 313618.0 ave 313618 max 313618 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 313618 Ave neighs/atom = 78.404500 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 272.621130026004, Press = -1.87807775045442 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.610 | 4.610 | 4.610 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 20000 -17515.754 -17515.754 -17656.165 -17656.165 271.6346 271.6346 44070.105 44070.105 1390.0306 1390.0306 21000 -17518.295 -17518.295 -17661.179 -17661.179 276.41768 276.41768 44102.12 44102.12 -419.43521 -419.43521 Loop time of 84.2179 on 1 procs for 1000 steps with 4000 atoms Performance: 1.026 ns/day, 23.394 hours/ns, 11.874 timesteps/s 79.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 83.953 | 83.953 | 83.953 | 0.0 | 99.69 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0378 | 0.0378 | 0.0378 | 0.0 | 0.04 Output | 5.61e-05 | 5.61e-05 | 5.61e-05 | 0.0 | 0.00 Modify | 0.20842 | 0.20842 | 0.20842 | 0.0 | 0.25 Other | | 0.01828 | | | 0.02 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 313934.0 ave 313934 max 313934 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 313934 Ave neighs/atom = 78.483500 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 272.55043754093, Press = 1.53913301796952 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.610 | 4.610 | 4.610 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 21000 -17518.295 -17518.295 -17661.179 -17661.179 276.41768 276.41768 44102.12 44102.12 -419.43521 -419.43521 22000 -17514.59 -17514.59 -17657.135 -17657.135 275.76457 275.76457 44124.444 44124.444 -934.22518 -934.22518 Loop time of 82.0591 on 1 procs for 1000 steps with 4000 atoms Performance: 1.053 ns/day, 22.794 hours/ns, 12.186 timesteps/s 81.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 81.761 | 81.761 | 81.761 | 0.0 | 99.64 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.037081 | 0.037081 | 0.037081 | 0.0 | 0.05 Output | 2.79e-05 | 2.79e-05 | 2.79e-05 | 0.0 | 0.00 Modify | 0.24257 | 0.24257 | 0.24257 | 0.0 | 0.30 Other | | 0.01809 | | | 0.02 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 313706.0 ave 313706 max 313706 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 313706 Ave neighs/atom = 78.426500 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 272.515258561231, Press = -1.80416038301987 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.610 | 4.610 | 4.610 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 22000 -17514.59 -17514.59 -17657.135 -17657.135 275.76457 275.76457 44124.444 44124.444 -934.22518 -934.22518 23000 -17520.429 -17520.429 -17660.068 -17660.068 270.14222 270.14222 44079.05 44079.05 563.62328 563.62328 Loop time of 83.3449 on 1 procs for 1000 steps with 4000 atoms Performance: 1.037 ns/day, 23.151 hours/ns, 11.998 timesteps/s 80.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 83.11 | 83.11 | 83.11 | 0.0 | 99.72 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.037193 | 0.037193 | 0.037193 | 0.0 | 0.04 Output | 3.58e-05 | 3.58e-05 | 3.58e-05 | 0.0 | 0.00 Modify | 0.17933 | 0.17933 | 0.17933 | 0.0 | 0.22 Other | | 0.01784 | | | 0.02 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 313758.0 ave 313758 max 313758 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 313758 Ave neighs/atom = 78.439500 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 272.472930730286, Press = -0.421517922158602 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.610 | 4.610 | 4.610 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 23000 -17520.429 -17520.429 -17660.068 -17660.068 270.14222 270.14222 44079.05 44079.05 563.62328 563.62328 24000 -17518.529 -17518.529 -17659.125 -17659.125 271.99084 271.99084 44103.814 44103.814 -367.93983 -367.93983 Loop time of 82.9487 on 1 procs for 1000 steps with 4000 atoms Performance: 1.042 ns/day, 23.041 hours/ns, 12.056 timesteps/s 81.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 82.671 | 82.671 | 82.671 | 0.0 | 99.67 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.058071 | 0.058071 | 0.058071 | 0.0 | 0.07 Output | 3.57e-05 | 3.57e-05 | 3.57e-05 | 0.0 | 0.00 Modify | 0.20131 | 0.20131 | 0.20131 | 0.0 | 0.24 Other | | 0.01813 | | | 0.02 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 313818.0 ave 313818 max 313818 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 313818 Ave neighs/atom = 78.454500 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 272.495197976702, Press = -0.104354205309618 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.610 | 4.610 | 4.610 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 24000 -17518.529 -17518.529 -17659.125 -17659.125 271.99084 271.99084 44103.814 44103.814 -367.93983 -367.93983 25000 -17513.99 -17513.99 -17655.329 -17655.329 273.43068 273.43068 44114.95 44114.95 -411.97724 -411.97724 Loop time of 76.313 on 1 procs for 1000 steps with 4000 atoms Performance: 1.132 ns/day, 21.198 hours/ns, 13.104 timesteps/s 88.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 76.096 | 76.096 | 76.096 | 0.0 | 99.72 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.037655 | 0.037655 | 0.037655 | 0.0 | 0.05 Output | 3.5e-05 | 3.5e-05 | 3.5e-05 | 0.0 | 0.00 Modify | 0.16091 | 0.16091 | 0.16091 | 0.0 | 0.21 Other | | 0.01813 | | | 0.02 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 313794.0 ave 313794 max 313794 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 313794 Ave neighs/atom = 78.448500 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 272.583473236326, Press = -0.813221327563506 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.610 | 4.610 | 4.610 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 25000 -17513.99 -17513.99 -17655.329 -17655.329 273.43068 273.43068 44114.95 44114.95 -411.97724 -411.97724 26000 -17516.183 -17516.183 -17654.974 -17654.974 268.50018 268.50018 44085.566 44085.566 820.84951 820.84951 Loop time of 75.6248 on 1 procs for 1000 steps with 4000 atoms Performance: 1.142 ns/day, 21.007 hours/ns, 13.223 timesteps/s 88.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 75.385 | 75.385 | 75.385 | 0.0 | 99.68 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.037317 | 0.037317 | 0.037317 | 0.0 | 0.05 Output | 3.39e-05 | 3.39e-05 | 3.39e-05 | 0.0 | 0.00 Modify | 0.18411 | 0.18411 | 0.18411 | 0.0 | 0.24 Other | | 0.01791 | | | 0.02 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 313810.0 ave 313810 max 313810 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 313810 Ave neighs/atom = 78.452500 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 272.645347216594, Press = -1.42046564643389 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.610 | 4.610 | 4.610 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 26000 -17516.183 -17516.183 -17654.974 -17654.974 268.50018 268.50018 44085.566 44085.566 820.84951 820.84951 27000 -17517.616 -17517.616 -17659.393 -17659.393 274.27667 274.27667 44090.496 44090.496 160.4994 160.4994 Loop time of 76.4863 on 1 procs for 1000 steps with 4000 atoms Performance: 1.130 ns/day, 21.246 hours/ns, 13.074 timesteps/s 87.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 76.266 | 76.266 | 76.266 | 0.0 | 99.71 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.037133 | 0.037133 | 0.037133 | 0.0 | 0.05 Output | 3.46e-05 | 3.46e-05 | 3.46e-05 | 0.0 | 0.00 Modify | 0.16298 | 0.16298 | 0.16298 | 0.0 | 0.21 Other | | 0.01979 | | | 0.03 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 313918.0 ave 313918 max 313918 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 313918 Ave neighs/atom = 78.479500 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 272.751538529437, Press = 1.03114726323347 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.610 | 4.610 | 4.610 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 27000 -17517.616 -17517.616 -17659.393 -17659.393 274.27667 274.27667 44090.496 44090.496 160.4994 160.4994 28000 -17516.514 -17516.514 -17657.064 -17657.064 271.9044 271.9044 44140.9 44140.9 -1695.4166 -1695.4166 Loop time of 78.8142 on 1 procs for 1000 steps with 4000 atoms Performance: 1.096 ns/day, 21.893 hours/ns, 12.688 timesteps/s 84.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 78.543 | 78.543 | 78.543 | 0.0 | 99.66 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.037771 | 0.037771 | 0.037771 | 0.0 | 0.05 Output | 2.75e-05 | 2.75e-05 | 2.75e-05 | 0.0 | 0.00 Modify | 0.21516 | 0.21516 | 0.21516 | 0.0 | 0.27 Other | | 0.01797 | | | 0.02 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 313894.0 ave 313894 max 313894 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 313894 Ave neighs/atom = 78.473500 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 272.820635696444, Press = -1.80535890826707 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.610 | 4.610 | 4.610 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 28000 -17516.514 -17516.514 -17657.064 -17657.064 271.9044 271.9044 44140.9 44140.9 -1695.4166 -1695.4166 29000 -17519.329 -17519.329 -17657.605 -17657.605 267.50315 267.50315 44046.271 44046.271 2173.0324 2173.0324 Loop time of 78.6549 on 1 procs for 1000 steps with 4000 atoms Performance: 1.098 ns/day, 21.849 hours/ns, 12.714 timesteps/s 84.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 78.376 | 78.376 | 78.376 | 0.0 | 99.65 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.03711 | 0.03711 | 0.03711 | 0.0 | 0.05 Output | 3.41e-05 | 3.41e-05 | 3.41e-05 | 0.0 | 0.00 Modify | 0.22073 | 0.22073 | 0.22073 | 0.0 | 0.28 Other | | 0.02127 | | | 0.03 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 313754.0 ave 313754 max 313754 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 313754 Ave neighs/atom = 78.438500 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 272.860042554403, Press = -1.44168832553463 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.610 | 4.610 | 4.610 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 29000 -17519.329 -17519.329 -17657.605 -17657.605 267.50315 267.50315 44046.271 44046.271 2173.0324 2173.0324 30000 -17515.553 -17515.553 -17656.556 -17656.556 272.78105 272.78105 44106.69 44106.69 -231.77477 -231.77477 Loop time of 78.7202 on 1 procs for 1000 steps with 4000 atoms Performance: 1.098 ns/day, 21.867 hours/ns, 12.703 timesteps/s 85.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 78.433 | 78.433 | 78.433 | 0.0 | 99.64 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.08728 | 0.08728 | 0.08728 | 0.0 | 0.11 Output | 3.57e-05 | 3.57e-05 | 3.57e-05 | 0.0 | 0.00 Modify | 0.18172 | 0.18172 | 0.18172 | 0.0 | 0.23 Other | | 0.01784 | | | 0.02 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 313916.0 ave 313916 max 313916 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 313916 Ave neighs/atom = 78.479000 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 272.827095864646, Press = 0.697316816191522 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.610 | 4.610 | 4.610 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 30000 -17515.553 -17515.553 -17656.556 -17656.556 272.78105 272.78105 44106.69 44106.69 -231.77477 -231.77477 31000 -17519.565 -17519.565 -17658.393 -17658.393 268.57107 268.57107 44097.84 44097.84 -75.535702 -75.535702 Loop time of 78.3916 on 1 procs for 1000 steps with 4000 atoms Performance: 1.102 ns/day, 21.775 hours/ns, 12.756 timesteps/s 85.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 78.108 | 78.108 | 78.108 | 0.0 | 99.64 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.037013 | 0.037013 | 0.037013 | 0.0 | 0.05 Output | 3.59e-05 | 3.59e-05 | 3.59e-05 | 0.0 | 0.00 Modify | 0.22902 | 0.22902 | 0.22902 | 0.0 | 0.29 Other | | 0.01767 | | | 0.02 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 313790.0 ave 313790 max 313790 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 313790 Ave neighs/atom = 78.447500 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 272.805218162017, Press = -0.927825209025078 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.610 | 4.610 | 4.610 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 31000 -17519.565 -17519.565 -17658.393 -17658.393 268.57107 268.57107 44097.84 44097.84 -75.535702 -75.535702 32000 -17516.368 -17516.368 -17657.575 -17657.575 273.17411 273.17411 44089.705 44089.705 335.24809 335.24809 Loop time of 78.9732 on 1 procs for 1000 steps with 4000 atoms Performance: 1.094 ns/day, 21.937 hours/ns, 12.663 timesteps/s 85.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 78.736 | 78.736 | 78.736 | 0.0 | 99.70 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.038378 | 0.038378 | 0.038378 | 0.0 | 0.05 Output | 3.52e-05 | 3.52e-05 | 3.52e-05 | 0.0 | 0.00 Modify | 0.18058 | 0.18058 | 0.18058 | 0.0 | 0.23 Other | | 0.01818 | | | 0.02 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 313894.0 ave 313894 max 313894 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 313894 Ave neighs/atom = 78.473500 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 272.853661632466, Press = -0.690709838308875 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.610 | 4.610 | 4.610 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 32000 -17516.368 -17516.368 -17657.575 -17657.575 273.17411 273.17411 44089.705 44089.705 335.24809 335.24809 33000 -17511.398 -17511.398 -17654.727 -17654.727 277.2803 277.2803 44121.073 44121.073 -589.29038 -589.29038 Loop time of 73.4019 on 1 procs for 1000 steps with 4000 atoms Performance: 1.177 ns/day, 20.389 hours/ns, 13.624 timesteps/s 91.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 73.146 | 73.146 | 73.146 | 0.0 | 99.65 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.037336 | 0.037336 | 0.037336 | 0.0 | 0.05 Output | 3.53e-05 | 3.53e-05 | 3.53e-05 | 0.0 | 0.00 Modify | 0.16043 | 0.16043 | 0.16043 | 0.0 | 0.22 Other | | 0.05807 | | | 0.08 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 313816.0 ave 313816 max 313816 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 313816 Ave neighs/atom = 78.454000 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 272.887097175571, Press = -0.225546386636839 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.610 | 4.610 | 4.610 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 33000 -17511.398 -17511.398 -17654.727 -17654.727 277.2803 277.2803 44121.073 44121.073 -589.29038 -589.29038 34000 -17517.23 -17517.23 -17656.967 -17656.967 270.32983 270.32983 44102.086 44102.086 -42.631513 -42.631513 Loop time of 72.3446 on 1 procs for 1000 steps with 4000 atoms Performance: 1.194 ns/day, 20.096 hours/ns, 13.823 timesteps/s 92.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 72.098 | 72.098 | 72.098 | 0.0 | 99.66 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.057158 | 0.057158 | 0.057158 | 0.0 | 0.08 Output | 3.42e-05 | 3.42e-05 | 3.42e-05 | 0.0 | 0.00 Modify | 0.17113 | 0.17113 | 0.17113 | 0.0 | 0.24 Other | | 0.01786 | | | 0.02 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 313834.0 ave 313834 max 313834 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 313834 Ave neighs/atom = 78.458500 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 272.946868564539, Press = -1.43752567210263 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.610 | 4.610 | 4.610 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 34000 -17517.23 -17517.23 -17656.967 -17656.967 270.32983 270.32983 44102.086 44102.086 -42.631513 -42.631513 35000 -17514.94 -17514.94 -17656.111 -17656.111 273.10427 273.10427 44076.631 44076.631 1092.8611 1092.8611 Loop time of 72.1826 on 1 procs for 1000 steps with 4000 atoms Performance: 1.197 ns/day, 20.051 hours/ns, 13.854 timesteps/s 92.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 71.946 | 71.946 | 71.946 | 0.0 | 99.67 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.037295 | 0.037295 | 0.037295 | 0.0 | 0.05 Output | 2.75e-05 | 2.75e-05 | 2.75e-05 | 0.0 | 0.00 Modify | 0.18068 | 0.18068 | 0.18068 | 0.0 | 0.25 Other | | 0.01871 | | | 0.03 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 313836.0 ave 313836 max 313836 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 313836 Ave neighs/atom = 78.459000 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 272.973669207187, Press = 0.217452581184607 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.610 | 4.610 | 4.610 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 35000 -17514.94 -17514.94 -17656.111 -17656.111 273.10427 273.10427 44076.631 44076.631 1092.8611 1092.8611 36000 -17517.597 -17517.597 -17658.294 -17658.294 272.18761 272.18761 44139.485 44139.485 -1693.0331 -1693.0331 Loop time of 70.8556 on 1 procs for 1000 steps with 4000 atoms Performance: 1.219 ns/day, 19.682 hours/ns, 14.113 timesteps/s 94.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 70.62 | 70.62 | 70.62 | 0.0 | 99.67 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.037341 | 0.037341 | 0.037341 | 0.0 | 0.05 Output | 3.44e-05 | 3.44e-05 | 3.44e-05 | 0.0 | 0.00 Modify | 0.18004 | 0.18004 | 0.18004 | 0.0 | 0.25 Other | | 0.01782 | | | 0.03 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 313888.0 ave 313888 max 313888 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 313888 Ave neighs/atom = 78.472000 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 272.930483264782, Press = -0.292516279611027 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.610 | 4.610 | 4.610 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 36000 -17517.597 -17517.597 -17658.294 -17658.294 272.18761 272.18761 44139.485 44139.485 -1693.0331 -1693.0331 37000 -17516.774 -17516.774 -17657.638 -17657.638 272.51158 272.51158 44074.699 44074.699 1072.6315 1072.6315 Loop time of 71.5569 on 1 procs for 1000 steps with 4000 atoms Performance: 1.207 ns/day, 19.877 hours/ns, 13.975 timesteps/s 93.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 71.303 | 71.303 | 71.303 | 0.0 | 99.64 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.037123 | 0.037123 | 0.037123 | 0.0 | 0.05 Output | 2.79e-05 | 2.79e-05 | 2.79e-05 | 0.0 | 0.00 Modify | 0.19903 | 0.19903 | 0.19903 | 0.0 | 0.28 Other | | 0.01787 | | | 0.02 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 313780.0 ave 313780 max 313780 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 313780 Ave neighs/atom = 78.445000 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 272.966781122216, Press = -2.24444891924032 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.610 | 4.610 | 4.610 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 37000 -17516.774 -17516.774 -17657.638 -17657.638 272.51158 272.51158 44074.699 44074.699 1072.6315 1072.6315 38000 -17515.607 -17515.607 -17657.414 -17657.414 274.33639 274.33639 44072.429 44072.429 1147.5466 1147.5466 Loop time of 72.6735 on 1 procs for 1000 steps with 4000 atoms Performance: 1.189 ns/day, 20.187 hours/ns, 13.760 timesteps/s 92.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 72.457 | 72.457 | 72.457 | 0.0 | 99.70 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.037167 | 0.037167 | 0.037167 | 0.0 | 0.05 Output | 3.25e-05 | 3.25e-05 | 3.25e-05 | 0.0 | 0.00 Modify | 0.1618 | 0.1618 | 0.1618 | 0.0 | 0.22 Other | | 0.018 | | | 0.02 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 313854.0 ave 313854 max 313854 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 313854 Ave neighs/atom = 78.463500 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 272.964938368513, Press = 1.4242445924184 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.610 | 4.610 | 4.610 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 38000 -17515.607 -17515.607 -17657.414 -17657.414 274.33639 274.33639 44072.429 44072.429 1147.5466 1147.5466 39000 -17521.606 -17521.606 -17659.337 -17659.337 266.45 266.45 44114.826 44114.826 -844.03758 -844.03758 Loop time of 71.2786 on 1 procs for 1000 steps with 4000 atoms Performance: 1.212 ns/day, 19.800 hours/ns, 14.029 timesteps/s 93.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 71.043 | 71.043 | 71.043 | 0.0 | 99.67 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.037386 | 0.037386 | 0.037386 | 0.0 | 0.05 Output | 3.52e-05 | 3.52e-05 | 3.52e-05 | 0.0 | 0.00 Modify | 0.18016 | 0.18016 | 0.18016 | 0.0 | 0.25 Other | | 0.01793 | | | 0.03 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 313920.0 ave 313920 max 313920 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 313920 Ave neighs/atom = 78.480000 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 272.931730979461, Press = -0.638128232435852 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.610 | 4.610 | 4.610 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 39000 -17521.606 -17521.606 -17659.337 -17659.337 266.45 266.45 44114.826 44114.826 -844.03758 -844.03758 40000 -17516.198 -17516.198 -17657.411 -17657.411 273.1855 273.1855 44086.893 44086.893 523.54193 523.54193 Loop time of 73.4499 on 1 procs for 1000 steps with 4000 atoms Performance: 1.176 ns/day, 20.403 hours/ns, 13.615 timesteps/s 91.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 73.234 | 73.234 | 73.234 | 0.0 | 99.71 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.037628 | 0.037628 | 0.037628 | 0.0 | 0.05 Output | 3.41e-05 | 3.41e-05 | 3.41e-05 | 0.0 | 0.00 Modify | 0.16055 | 0.16055 | 0.16055 | 0.0 | 0.22 Other | | 0.01809 | | | 0.02 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 313688.0 ave 313688 max 313688 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 313688 Ave neighs/atom = 78.422000 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 272.932874631447, Press = -1.05128595070549 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.610 | 4.610 | 4.610 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 40000 -17516.198 -17516.198 -17657.411 -17657.411 273.1855 273.1855 44086.893 44086.893 523.54193 523.54193 41000 -17512.015 -17512.015 -17653.526 -17653.526 273.76147 273.76147 44093.082 44093.082 720.47864 720.47864 Loop time of 73.7286 on 1 procs for 1000 steps with 4000 atoms Performance: 1.172 ns/day, 20.480 hours/ns, 13.563 timesteps/s 91.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 73.432 | 73.432 | 73.432 | 0.0 | 99.60 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.057721 | 0.057721 | 0.057721 | 0.0 | 0.08 Output | 3.49e-05 | 3.49e-05 | 3.49e-05 | 0.0 | 0.00 Modify | 0.20104 | 0.20104 | 0.20104 | 0.0 | 0.27 Other | | 0.03812 | | | 0.05 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 313788.0 ave 313788 max 313788 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 313788 Ave neighs/atom = 78.447000 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 272.945310419248, Press = 0.533676320452698 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.610 | 4.610 | 4.610 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 41000 -17512.015 -17512.015 -17653.526 -17653.526 273.76147 273.76147 44093.082 44093.082 720.47864 720.47864 42000 -17518.204 -17518.204 -17656.31 -17656.31 267.17485 267.17485 44143.991 44143.991 -1847.9972 -1847.9972 Loop time of 71.4179 on 1 procs for 1000 steps with 4000 atoms Performance: 1.210 ns/day, 19.838 hours/ns, 14.002 timesteps/s 93.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 71.176 | 71.176 | 71.176 | 0.0 | 99.66 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.039221 | 0.039221 | 0.039221 | 0.0 | 0.05 Output | 3.48e-05 | 3.48e-05 | 3.48e-05 | 0.0 | 0.00 Modify | 0.16503 | 0.16503 | 0.16503 | 0.0 | 0.23 Other | | 0.03802 | | | 0.05 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 313906.0 ave 313906 max 313906 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 313906 Ave neighs/atom = 78.476500 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 272.99818435617, Press = -0.866967337988983 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.610 | 4.610 | 4.610 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 42000 -17518.204 -17518.204 -17656.31 -17656.31 267.17485 267.17485 44143.991 44143.991 -1847.9972 -1847.9972 43000 -17512.805 -17512.805 -17654.124 -17654.124 273.38955 273.38955 44049.002 44049.002 2420.7997 2420.7997 Loop time of 72.1657 on 1 procs for 1000 steps with 4000 atoms Performance: 1.197 ns/day, 20.046 hours/ns, 13.857 timesteps/s 91.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 71.951 | 71.951 | 71.951 | 0.0 | 99.70 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.037076 | 0.037076 | 0.037076 | 0.0 | 0.05 Output | 3.44e-05 | 3.44e-05 | 3.44e-05 | 0.0 | 0.00 Modify | 0.15978 | 0.15978 | 0.15978 | 0.0 | 0.22 Other | | 0.01781 | | | 0.02 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 313798.0 ave 313798 max 313798 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 313798 Ave neighs/atom = 78.449500 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 273.022632093262, Press = -1.90709521745131 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.610 | 4.610 | 4.610 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 43000 -17512.805 -17512.805 -17654.124 -17654.124 273.38955 273.38955 44049.002 44049.002 2420.7997 2420.7997 44000 -17517.165 -17517.165 -17657.137 -17657.137 270.78619 270.78619 44089.584 44089.584 402.71492 402.71492 Loop time of 72.3103 on 1 procs for 1000 steps with 4000 atoms Performance: 1.195 ns/day, 20.086 hours/ns, 13.829 timesteps/s 92.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 72.096 | 72.096 | 72.096 | 0.0 | 99.70 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.037219 | 0.037219 | 0.037219 | 0.0 | 0.05 Output | 6.23e-05 | 6.23e-05 | 6.23e-05 | 0.0 | 0.00 Modify | 0.15935 | 0.15935 | 0.15935 | 0.0 | 0.22 Other | | 0.01796 | | | 0.02 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 314016.0 ave 314016 max 314016 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 314016 Ave neighs/atom = 78.504000 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 273.004369043791, Press = 1.02223348139851 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.610 | 4.610 | 4.610 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 44000 -17517.165 -17517.165 -17657.137 -17657.137 270.78619 270.78619 44089.584 44089.584 402.71492 402.71492 45000 -17514.111 -17514.111 -17655.267 -17655.267 273.0755 273.0755 44127.648 44127.648 -881.30021 -881.30021 Loop time of 73.2011 on 1 procs for 1000 steps with 4000 atoms Performance: 1.180 ns/day, 20.334 hours/ns, 13.661 timesteps/s 92.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 72.945 | 72.945 | 72.945 | 0.0 | 99.65 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.057297 | 0.057297 | 0.057297 | 0.0 | 0.08 Output | 3.47e-05 | 3.47e-05 | 3.47e-05 | 0.0 | 0.00 Modify | 0.18087 | 0.18087 | 0.18087 | 0.0 | 0.25 Other | | 0.01813 | | | 0.02 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 313988.0 ave 313988 max 313988 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 313988 Ave neighs/atom = 78.497000 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 273.020732807324, Press = -0.981439634042411 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.610 | 4.610 | 4.610 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 45000 -17514.111 -17514.111 -17655.267 -17655.267 273.0755 273.0755 44127.648 44127.648 -881.30021 -881.30021 46000 -17511.851 -17511.851 -17653.137 -17653.137 273.3276 273.3276 44074.399 44074.399 1490.9387 1490.9387 Loop time of 69.9276 on 1 procs for 1000 steps with 4000 atoms Performance: 1.236 ns/day, 19.424 hours/ns, 14.300 timesteps/s 94.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 69.693 | 69.693 | 69.693 | 0.0 | 99.66 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.036241 | 0.036241 | 0.036241 | 0.0 | 0.05 Output | 3.44e-05 | 3.44e-05 | 3.44e-05 | 0.0 | 0.00 Modify | 0.18054 | 0.18054 | 0.18054 | 0.0 | 0.26 Other | | 0.01799 | | | 0.03 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 313738.0 ave 313738 max 313738 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 313738 Ave neighs/atom = 78.434500 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 273.039828229311, Press = -0.462811160630672 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.610 | 4.610 | 4.610 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 46000 -17511.851 -17511.851 -17653.137 -17653.137 273.3276 273.3276 44074.399 44074.399 1490.9387 1490.9387 47000 -17518.559 -17518.559 -17657.079 -17657.079 267.97589 267.97589 44106.542 44106.542 -346.39855 -346.39855 Loop time of 66.138 on 1 procs for 1000 steps with 4000 atoms Performance: 1.306 ns/day, 18.372 hours/ns, 15.120 timesteps/s 99.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 65.924 | 65.924 | 65.924 | 0.0 | 99.68 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.036275 | 0.036275 | 0.036275 | 0.0 | 0.05 Output | 3.43e-05 | 3.43e-05 | 3.43e-05 | 0.0 | 0.00 Modify | 0.16004 | 0.16004 | 0.16004 | 0.0 | 0.24 Other | | 0.01797 | | | 0.03 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 313994.0 ave 313994 max 313994 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 313994 Ave neighs/atom = 78.498500 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 273.073802626902, Press = 0.603178241455991 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.610 | 4.610 | 4.610 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 47000 -17518.559 -17518.559 -17657.079 -17657.079 267.97589 267.97589 44106.542 44106.542 -346.39855 -346.39855 48000 -17514.606 -17514.606 -17658.025 -17658.025 277.45438 277.45438 44135.258 44135.258 -1543.2038 -1543.2038 Loop time of 65.7778 on 1 procs for 1000 steps with 4000 atoms Performance: 1.314 ns/day, 18.272 hours/ns, 15.203 timesteps/s 99.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 65.566 | 65.566 | 65.566 | 0.0 | 99.68 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.035869 | 0.035869 | 0.035869 | 0.0 | 0.05 Output | 3.47e-05 | 3.47e-05 | 3.47e-05 | 0.0 | 0.00 Modify | 0.15832 | 0.15832 | 0.15832 | 0.0 | 0.24 Other | | 0.01773 | | | 0.03 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 313852.0 ave 313852 max 313852 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 313852 Ave neighs/atom = 78.463000 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 273.074114266643, Press = -1.73391365318773 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.610 | 4.610 | 4.610 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 48000 -17514.606 -17514.606 -17658.025 -17658.025 277.45438 277.45438 44135.258 44135.258 -1543.2038 -1543.2038 49000 -17517.362 -17517.362 -17658.267 -17658.267 272.59004 272.59004 44010.461 44010.461 3641.2835 3641.2835 Loop time of 66.4635 on 1 procs for 1000 steps with 4000 atoms Performance: 1.300 ns/day, 18.462 hours/ns, 15.046 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 66.25 | 66.25 | 66.25 | 0.0 | 99.68 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.036401 | 0.036401 | 0.036401 | 0.0 | 0.05 Output | 3.4e-05 | 3.4e-05 | 3.4e-05 | 0.0 | 0.00 Modify | 0.15944 | 0.15944 | 0.15944 | 0.0 | 0.24 Other | | 0.01797 | | | 0.03 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 313746.0 ave 313746 max 313746 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 313746 Ave neighs/atom = 78.436500 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" jump SELF break # Write final averaged volume to file if temperature and volume have converged; otherwise wirte a # flag to indicate non-convergence. variable myStep equal step if "${myStep} < 2000000" then "print '${V}' file output/vol_T273.15.out" else "print 'not_converged' file output/vol_T273.15.out" print '${V}' file output/vol_T273.15.out 44100.9387348628 print "LAMMPS calculation completed" LAMMPS calculation completed quit 0