# 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 ${neigh_skin} bin neighbor 2 bin # create a supercell with cubic lattice (fcc, bcc, sc, or diamond) # using 10*10*10 conventional (orthogonal) unit cells variable latticeconst_converted equal 2.868830233812332*${_u_distance} variable latticeconst_converted equal 2.868830233812332*1 lattice bcc ${latticeconst_converted} lattice bcc 2.86883023381233 Lattice spacing in x,y,z = 2.86883 2.86883 2.86883 region simbox block 0 10 0 10 0 10 units lattice create_box 1 simbox Created orthogonal box = (0 0 0) to (28.6883 28.6883 28.6883) 1 by 1 by 1 MPI processor grid create_atoms 1 box Created 2000 atoms create_atoms CPU = 0.000452042 secs variable mass_converted equal 55.845*${_u_mass} variable mass_converted equal 55.845*1 kim_interactions Fe #=== BEGIN kim_interactions ================================== pair_style kim Morse_Shifted_GirifalcoWeizer_1959MedCutoff_Fe__MO_984358344196_004 pair_coeff * * Fe #=== END kim_interactions ==================================== mass 1 ${mass_converted} mass 1 55.845 # initial volume variable v equal vol # assign formula variable V0 equal ${v} # evaluate initial value variable V0 equal 23611.0090385845 variable V0_metal equal ${V0}/(${_u_distance}*${_u_distance}*${_u_distance}) variable V0_metal equal 23611.0090385845/(${_u_distance}*${_u_distance}*${_u_distance}) variable V0_metal equal 23611.0090385845/(1*${_u_distance}*${_u_distance}) variable V0_metal equal 23611.0090385845/(1*1*${_u_distance}) variable V0_metal equal 23611.0090385845/(1*1*1) variable V0_metal_times1000 equal ${V0_metal}*1000 variable V0_metal_times1000 equal 23611.0090385845*1000 print "Initial system volume: ${V0_metal} Angstroms^3" Initial system volume: 23611.0090385845 Angstroms^3 # set the time step to 0.001 picoseconds variable timestep_converted equal 0.001*${_u_time} variable timestep_converted equal 0.001*1 timestep ${timestep_converted} timestep 0.001 variable temp_converted equal 253.15*${_u_temperature} variable temp_converted equal 253.15*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 253.15 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 253.15 ${temp_converted} ${Tdamp_converted} iso ${press_converted} ${press_converted} ${Pdamp_converted} fix ensemble all npt temp 253.15 253.15 ${Tdamp_converted} iso ${press_converted} ${press_converted} ${Pdamp_converted} fix ensemble all npt temp 253.15 253.15 0.1 iso ${press_converted} ${press_converted} ${Pdamp_converted} fix ensemble all npt temp 253.15 253.15 0.1 iso 0 ${press_converted} ${Pdamp_converted} fix ensemble all npt temp 253.15 253.15 0.1 iso 0 0 ${Pdamp_converted} fix ensemble all npt temp 253.15 253.15 0.1 iso 0 0 1 # compute the time averages of pressure, temperature, and volume, respectively # ignore the first 5000 timesteps variable etotal_metal equal etotal/${_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 "253.15 - 0.2" variable T_up equal "253.15 + 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 = 10.319 ghost atom cutoff = 10.319 binsize = 5.1595, bins = 6 6 6 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 10.319 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Per MPI rank memory allocation (min/avg/max) = 6.278 | 6.278 | 6.278 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 0 -8195.4298 -8195.4298 -8260.8415 -8260.8415 253.15 253.15 23611.009 23611.009 2959.1056 2959.1056 1000 -8129.6315 -8129.6315 -8195.3588 -8195.3588 254.37138 254.37138 23827.353 23827.353 -3324.9212 -3324.9212 Loop time of 21.3297 on 1 procs for 1000 steps with 2000 atoms Performance: 4.051 ns/day, 5.925 hours/ns, 46.883 timesteps/s 90.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 21.108 | 21.108 | 21.108 | 0.0 | 98.96 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.071918 | 0.071918 | 0.071918 | 0.0 | 0.34 Output | 7.4863e-05 | 7.4863e-05 | 7.4863e-05 | 0.0 | 0.00 Modify | 0.1182 | 0.1182 | 0.1182 | 0.0 | 0.55 Other | | 0.03126 | | | 0.15 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8745 ave 8745 max 8745 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 772000 ave 772000 max 772000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 772000 Ave neighs/atom = 386 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 = ${P}" flag: Temp = 0, Press = 0 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 6.282 | 6.282 | 6.282 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 1000 -8129.6315 -8129.6315 -8195.3588 -8195.3588 254.37138 254.37138 23827.353 23827.353 -3324.9212 -3324.9212 2000 -8127.6804 -8127.6804 -8193.7338 -8193.7338 255.63324 255.63324 23768.088 23768.088 1028.1519 1028.1519 Loop time of 24.051 on 1 procs for 1000 steps with 2000 atoms Performance: 3.592 ns/day, 6.681 hours/ns, 41.578 timesteps/s 81.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 23.783 | 23.783 | 23.783 | 0.0 | 98.89 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.086107 | 0.086107 | 0.086107 | 0.0 | 0.36 Output | 4.0054e-05 | 4.0054e-05 | 4.0054e-05 | 0.0 | 0.00 Modify | 0.15019 | 0.15019 | 0.15019 | 0.0 | 0.62 Other | | 0.03136 | | | 0.13 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8745 ave 8745 max 8745 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 754262 ave 754262 max 754262 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 754262 Ave neighs/atom = 377.131 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 0, Press = 0 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 6.282 | 6.282 | 6.282 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 2000 -8127.6804 -8127.6804 -8193.7338 -8193.7338 255.63324 255.63324 23768.088 23768.088 1028.1519 1028.1519 3000 -8131.6693 -8131.6693 -8195.7723 -8195.7723 248.08531 248.08531 23778.913 23778.913 -111.61586 -111.61586 Loop time of 22.4333 on 1 procs for 1000 steps with 2000 atoms Performance: 3.851 ns/day, 6.231 hours/ns, 44.576 timesteps/s 87.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 22.21 | 22.21 | 22.21 | 0.0 | 99.01 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.072249 | 0.072249 | 0.072249 | 0.0 | 0.32 Output | 4.1008e-05 | 4.1008e-05 | 4.1008e-05 | 0.0 | 0.00 Modify | 0.13227 | 0.13227 | 0.13227 | 0.0 | 0.59 Other | | 0.01831 | | | 0.08 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8745 ave 8745 max 8745 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 758800 ave 758800 max 758800 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 758800 Ave neighs/atom = 379.4 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 0, Press = 0 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 6.282 | 6.282 | 6.282 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 3000 -8131.6693 -8131.6693 -8195.7723 -8195.7723 248.08531 248.08531 23778.913 23778.913 -111.61586 -111.61586 4000 -8127.5424 -8127.5424 -8193.3021 -8193.3021 254.49716 254.49716 23795.736 23795.736 -899.88621 -899.88621 Loop time of 21.8375 on 1 procs for 1000 steps with 2000 atoms Performance: 3.956 ns/day, 6.066 hours/ns, 45.793 timesteps/s 88.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 21.591 | 21.591 | 21.591 | 0.0 | 98.87 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.10847 | 0.10847 | 0.10847 | 0.0 | 0.50 Output | 5.3883e-05 | 5.3883e-05 | 5.3883e-05 | 0.0 | 0.00 Modify | 0.11985 | 0.11985 | 0.11985 | 0.0 | 0.55 Other | | 0.0182 | | | 0.08 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8745 ave 8745 max 8745 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 757676 ave 757676 max 757676 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 757676 Ave neighs/atom = 378.838 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 0, Press = 0 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 6.282 | 6.282 | 6.282 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 4000 -8127.5424 -8127.5424 -8193.3021 -8193.3021 254.49716 254.49716 23795.736 23795.736 -899.88621 -899.88621 5000 -8130.983 -8130.983 -8195.8705 -8195.8705 251.12118 251.12118 23746.941 23746.941 2204.1722 2204.1722 Loop time of 23.6403 on 1 procs for 1000 steps with 2000 atoms Performance: 3.655 ns/day, 6.567 hours/ns, 42.301 timesteps/s 81.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 23.393 | 23.393 | 23.393 | 0.0 | 98.96 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.071387 | 0.071387 | 0.071387 | 0.0 | 0.30 Output | 3.6955e-05 | 3.6955e-05 | 3.6955e-05 | 0.0 | 0.00 Modify | 0.1513 | 0.1513 | 0.1513 | 0.0 | 0.64 Other | | 0.0241 | | | 0.10 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8745 ave 8745 max 8745 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 755584 ave 755584 max 755584 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 755584 Ave neighs/atom = 377.792 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 248.978461509753, Press = -242.335463672877 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 6.282 | 6.282 | 6.282 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 5000 -8130.983 -8130.983 -8195.8705 -8195.8705 251.12118 251.12118 23746.941 23746.941 2204.1722 2204.1722 6000 -8128.7654 -8128.7654 -8192.7887 -8192.7887 247.77665 247.77665 23817.71 23817.71 -2406.0876 -2406.0876 Loop time of 21.2778 on 1 procs for 1000 steps with 2000 atoms Performance: 4.061 ns/day, 5.911 hours/ns, 46.997 timesteps/s 89.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 21.028 | 21.028 | 21.028 | 0.0 | 98.83 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.084091 | 0.084091 | 0.084091 | 0.0 | 0.40 Output | 4.0054e-05 | 4.0054e-05 | 4.0054e-05 | 0.0 | 0.00 Modify | 0.14732 | 0.14732 | 0.14732 | 0.0 | 0.69 Other | | 0.01807 | | | 0.08 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8745 ave 8745 max 8745 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 759744 ave 759744 max 759744 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 759744 Ave neighs/atom = 379.872 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 253.224020843331, Press = -62.0442141959481 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 6.282 | 6.282 | 6.282 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 6000 -8128.7654 -8128.7654 -8192.7887 -8192.7887 247.77665 247.77665 23817.71 23817.71 -2406.0876 -2406.0876 7000 -8131.9689 -8131.9689 -8196.0804 -8196.0804 248.11817 248.11817 23751.742 23751.742 1768.0172 1768.0172 Loop time of 20.9636 on 1 procs for 1000 steps with 2000 atoms Performance: 4.121 ns/day, 5.823 hours/ns, 47.702 timesteps/s 91.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 20.723 | 20.723 | 20.723 | 0.0 | 98.85 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.090147 | 0.090147 | 0.090147 | 0.0 | 0.43 Output | 4.0054e-05 | 4.0054e-05 | 4.0054e-05 | 0.0 | 0.00 Modify | 0.13286 | 0.13286 | 0.13286 | 0.0 | 0.63 Other | | 0.01799 | | | 0.09 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8745 ave 8745 max 8745 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 754184 ave 754184 max 754184 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 754184 Ave neighs/atom = 377.092 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 252.589240170718, Press = 7.44024856443703 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 6.282 | 6.282 | 6.282 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 7000 -8131.9689 -8131.9689 -8196.0804 -8196.0804 248.11817 248.11817 23751.742 23751.742 1768.0172 1768.0172 8000 -8127.061 -8127.061 -8193.4406 -8193.4406 256.89596 256.89596 23793.034 23793.034 -658.90104 -658.90104 Loop time of 21.8881 on 1 procs for 1000 steps with 2000 atoms Performance: 3.947 ns/day, 6.080 hours/ns, 45.687 timesteps/s 89.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 21.672 | 21.672 | 21.672 | 0.0 | 99.01 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.073048 | 0.073048 | 0.073048 | 0.0 | 0.33 Output | 3.6001e-05 | 3.6001e-05 | 3.6001e-05 | 0.0 | 0.00 Modify | 0.12488 | 0.12488 | 0.12488 | 0.0 | 0.57 Other | | 0.0183 | | | 0.08 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8745 ave 8745 max 8745 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 759714 ave 759714 max 759714 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 759714 Ave neighs/atom = 379.857 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 253.048588930212, Press = -26.5375724981536 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 6.282 | 6.282 | 6.282 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 8000 -8127.061 -8127.061 -8193.4406 -8193.4406 256.89596 256.89596 23793.034 23793.034 -658.90104 -658.90104 9000 -8130.4564 -8130.4564 -8195.0664 -8195.0664 250.04743 250.04743 23783.17 23783.17 -222.55104 -222.55104 Loop time of 22.9573 on 1 procs for 1000 steps with 2000 atoms Performance: 3.764 ns/day, 6.377 hours/ns, 43.559 timesteps/s 84.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 22.661 | 22.661 | 22.661 | 0.0 | 98.71 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.11344 | 0.11344 | 0.11344 | 0.0 | 0.49 Output | 3.9101e-05 | 3.9101e-05 | 3.9101e-05 | 0.0 | 0.00 Modify | 0.16459 | 0.16459 | 0.16459 | 0.0 | 0.72 Other | | 0.01804 | | | 0.08 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8745 ave 8745 max 8745 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 756388 ave 756388 max 756388 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 756388 Ave neighs/atom = 378.194 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 253.407955033291, Press = -3.36681300833699 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 6.282 | 6.282 | 6.282 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 9000 -8130.4564 -8130.4564 -8195.0664 -8195.0664 250.04743 250.04743 23783.17 23783.17 -222.55104 -222.55104 10000 -8125.2081 -8125.2081 -8194.0449 -8194.0449 266.40554 266.40554 23779.851 23779.851 300.27687 300.27687 Loop time of 21.9863 on 1 procs for 1000 steps with 2000 atoms Performance: 3.930 ns/day, 6.107 hours/ns, 45.483 timesteps/s 86.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 21.733 | 21.733 | 21.733 | 0.0 | 98.85 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.08461 | 0.08461 | 0.08461 | 0.0 | 0.38 Output | 6.1989e-05 | 6.1989e-05 | 6.1989e-05 | 0.0 | 0.00 Modify | 0.15096 | 0.15096 | 0.15096 | 0.0 | 0.69 Other | | 0.01804 | | | 0.08 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8745 ave 8745 max 8745 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 757710 ave 757710 max 757710 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 757710 Ave neighs/atom = 378.855 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 253.589750991147, Press = -7.68054923484382 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 6.282 | 6.282 | 6.282 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 10000 -8125.2081 -8125.2081 -8194.0449 -8194.0449 266.40554 266.40554 23779.851 23779.851 300.27687 300.27687 11000 -8129.7327 -8129.7327 -8194.5848 -8194.5848 250.98424 250.98424 23791.014 23791.014 -782.68251 -782.68251 Loop time of 22.1258 on 1 procs for 1000 steps with 2000 atoms Performance: 3.905 ns/day, 6.146 hours/ns, 45.196 timesteps/s 87.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 21.885 | 21.885 | 21.885 | 0.0 | 98.91 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.086491 | 0.086491 | 0.086491 | 0.0 | 0.39 Output | 3.7909e-05 | 3.7909e-05 | 3.7909e-05 | 0.0 | 0.00 Modify | 0.13642 | 0.13642 | 0.13642 | 0.0 | 0.62 Other | | 0.0183 | | | 0.08 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8745 ave 8745 max 8745 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 757836 ave 757836 max 757836 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 757836 Ave neighs/atom = 378.918 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 253.732700576407, Press = -3.97236099685019 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 6.282 | 6.282 | 6.282 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 11000 -8129.7327 -8129.7327 -8194.5848 -8194.5848 250.98424 250.98424 23791.014 23791.014 -782.68251 -782.68251 12000 -8126.5126 -8126.5126 -8192.2525 -8192.2525 254.42029 254.42029 23764.37 23764.37 1457.2833 1457.2833 Loop time of 22.8933 on 1 procs for 1000 steps with 2000 atoms Performance: 3.774 ns/day, 6.359 hours/ns, 43.681 timesteps/s 85.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 22.643 | 22.643 | 22.643 | 0.0 | 98.91 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.074923 | 0.074923 | 0.074923 | 0.0 | 0.33 Output | 3.0994e-05 | 3.0994e-05 | 3.0994e-05 | 0.0 | 0.00 Modify | 0.15654 | 0.15654 | 0.15654 | 0.0 | 0.68 Other | | 0.01841 | | | 0.08 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8745 ave 8745 max 8745 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 756858 ave 756858 max 756858 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 756858 Ave neighs/atom = 378.429 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 253.89109326146, Press = -6.44681841101853 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 6.282 | 6.282 | 6.282 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 12000 -8126.5126 -8126.5126 -8192.2525 -8192.2525 254.42029 254.42029 23764.37 23764.37 1457.2833 1457.2833 13000 -8130.8873 -8130.8873 -8196.1021 -8196.1021 252.38802 252.38802 23814.973 23814.973 -2623.3807 -2623.3807 Loop time of 21.5832 on 1 procs for 1000 steps with 2000 atoms Performance: 4.003 ns/day, 5.995 hours/ns, 46.332 timesteps/s 88.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 21.36 | 21.36 | 21.36 | 0.0 | 98.96 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.071377 | 0.071377 | 0.071377 | 0.0 | 0.33 Output | 4.0054e-05 | 4.0054e-05 | 4.0054e-05 | 0.0 | 0.00 Modify | 0.13416 | 0.13416 | 0.13416 | 0.0 | 0.62 Other | | 0.0179 | | | 0.08 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8745 ave 8745 max 8745 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 758522 ave 758522 max 758522 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 758522 Ave neighs/atom = 379.261 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 253.872341982418, Press = -4.68457732370133 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 6.282 | 6.282 | 6.282 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 13000 -8130.8873 -8130.8873 -8196.1021 -8196.1021 252.38802 252.38802 23814.973 23814.973 -2623.3807 -2623.3807 14000 -8126.2427 -8126.2427 -8194.0171 -8194.0171 262.29391 262.29391 23750.945 23750.945 2288.111 2288.111 Loop time of 20.4439 on 1 procs for 1000 steps with 2000 atoms Performance: 4.226 ns/day, 5.679 hours/ns, 48.914 timesteps/s 94.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 20.202 | 20.202 | 20.202 | 0.0 | 98.82 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.075163 | 0.075163 | 0.075163 | 0.0 | 0.37 Output | 3.2902e-05 | 3.2902e-05 | 3.2902e-05 | 0.0 | 0.00 Modify | 0.14867 | 0.14867 | 0.14867 | 0.0 | 0.73 Other | | 0.01805 | | | 0.09 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8745 ave 8745 max 8745 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 755246 ave 755246 max 755246 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 755246 Ave neighs/atom = 377.623 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 254.094464874864, Press = -1.37117555215031 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 6.282 | 6.282 | 6.282 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 14000 -8126.2427 -8126.2427 -8194.0171 -8194.0171 262.29391 262.29391 23750.945 23750.945 2288.111 2288.111 15000 -8129.1309 -8129.1309 -8194.766 -8194.766 254.0146 254.0146 23808.086 23808.086 -1955.5649 -1955.5649 Loop time of 21.9082 on 1 procs for 1000 steps with 2000 atoms Performance: 3.944 ns/day, 6.086 hours/ns, 45.645 timesteps/s 89.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 21.643 | 21.643 | 21.643 | 0.0 | 98.79 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.085313 | 0.085313 | 0.085313 | 0.0 | 0.39 Output | 3.1948e-05 | 3.1948e-05 | 3.1948e-05 | 0.0 | 0.00 Modify | 0.16141 | 0.16141 | 0.16141 | 0.0 | 0.74 Other | | 0.01801 | | | 0.08 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8745 ave 8745 max 8745 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 760042 ave 760042 max 760042 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 760042 Ave neighs/atom = 380.021 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 253.963718608496, Press = -6.10567291527559 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 6.282 | 6.282 | 6.282 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 15000 -8129.1309 -8129.1309 -8194.766 -8194.766 254.0146 254.0146 23808.086 23808.086 -1955.5649 -1955.5649 16000 -8130.47 -8130.47 -8195.1649 -8195.1649 250.37617 250.37617 23768.075 23768.075 813.40278 813.40278 Loop time of 20.8434 on 1 procs for 1000 steps with 2000 atoms Performance: 4.145 ns/day, 5.790 hours/ns, 47.977 timesteps/s 92.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 20.631 | 20.631 | 20.631 | 0.0 | 98.98 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.071867 | 0.071867 | 0.071867 | 0.0 | 0.34 Output | 3.0041e-05 | 3.0041e-05 | 3.0041e-05 | 0.0 | 0.00 Modify | 0.12228 | 0.12228 | 0.12228 | 0.0 | 0.59 Other | | 0.01819 | | | 0.09 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8745 ave 8745 max 8745 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 755696 ave 755696 max 755696 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 755696 Ave neighs/atom = 377.848 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 253.831208459142, Press = -0.251649704104898 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 6.282 | 6.282 | 6.282 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 16000 -8130.47 -8130.47 -8195.1649 -8195.1649 250.37617 250.37617 23768.075 23768.075 813.40278 813.40278 17000 -8129.2477 -8129.2477 -8194.9181 -8194.9181 254.15154 254.15154 23783.925 23783.925 -250.29537 -250.29537 Loop time of 19.9632 on 1 procs for 1000 steps with 2000 atoms Performance: 4.328 ns/day, 5.545 hours/ns, 50.092 timesteps/s 97.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 19.75 | 19.75 | 19.75 | 0.0 | 98.93 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.071952 | 0.071952 | 0.071952 | 0.0 | 0.36 Output | 3.9101e-05 | 3.9101e-05 | 3.9101e-05 | 0.0 | 0.00 Modify | 0.12309 | 0.12309 | 0.12309 | 0.0 | 0.62 Other | | 0.01794 | | | 0.09 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8745 ave 8745 max 8745 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 758328 ave 758328 max 758328 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 758328 Ave neighs/atom = 379.164 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 253.591756514228, Press = -4.34062022699553 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 6.282 | 6.282 | 6.282 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 17000 -8129.2477 -8129.2477 -8194.9181 -8194.9181 254.15154 254.15154 23783.925 23783.925 -250.29537 -250.29537 18000 -8132.3061 -8132.3061 -8196.9305 -8196.9305 250.10292 250.10292 23782.095 23782.095 -460.04634 -460.04634 Loop time of 23.227 on 1 procs for 1000 steps with 2000 atoms Performance: 3.720 ns/day, 6.452 hours/ns, 43.053 timesteps/s 84.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 22.963 | 22.963 | 22.963 | 0.0 | 98.86 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.10884 | 0.10884 | 0.10884 | 0.0 | 0.47 Output | 4.0054e-05 | 4.0054e-05 | 4.0054e-05 | 0.0 | 0.00 Modify | 0.13695 | 0.13695 | 0.13695 | 0.0 | 0.59 Other | | 0.01845 | | | 0.08 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8745 ave 8745 max 8745 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 757640 ave 757640 max 757640 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 757640 Ave neighs/atom = 378.82 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 253.49810569749, Press = -2.3264024722237 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 6.282 | 6.282 | 6.282 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 18000 -8132.3061 -8132.3061 -8196.9305 -8196.9305 250.10292 250.10292 23782.095 23782.095 -460.04634 -460.04634 19000 -8127.7255 -8127.7255 -8193.8374 -8193.8374 255.85979 255.85979 23774.722 23774.722 609.30206 609.30206 Loop time of 25.7014 on 1 procs for 1000 steps with 2000 atoms Performance: 3.362 ns/day, 7.139 hours/ns, 38.908 timesteps/s 74.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 25.428 | 25.428 | 25.428 | 0.0 | 98.94 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.10305 | 0.10305 | 0.10305 | 0.0 | 0.40 Output | 3.6001e-05 | 3.6001e-05 | 3.6001e-05 | 0.0 | 0.00 Modify | 0.15216 | 0.15216 | 0.15216 | 0.0 | 0.59 Other | | 0.01845 | | | 0.07 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8745 ave 8745 max 8745 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 757602 ave 757602 max 757602 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 757602 Ave neighs/atom = 378.801 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 253.389750294515, Press = -2.55035805107157 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 6.282 | 6.282 | 6.282 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 19000 -8127.7255 -8127.7255 -8193.8374 -8193.8374 255.85979 255.85979 23774.722 23774.722 609.30206 609.30206 20000 -8130.4371 -8130.4371 -8194.9724 -8194.9724 249.75815 249.75815 23806.313 23806.313 -1893.3902 -1893.3902 Loop time of 20.3878 on 1 procs for 1000 steps with 2000 atoms Performance: 4.238 ns/day, 5.663 hours/ns, 49.049 timesteps/s 94.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 20.175 | 20.175 | 20.175 | 0.0 | 98.96 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.072061 | 0.072061 | 0.072061 | 0.0 | 0.35 Output | 4.1008e-05 | 4.1008e-05 | 4.1008e-05 | 0.0 | 0.00 Modify | 0.12246 | 0.12246 | 0.12246 | 0.0 | 0.60 Other | | 0.01815 | | | 0.09 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8745 ave 8745 max 8745 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 757500 ave 757500 max 757500 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 757500 Ave neighs/atom = 378.75 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 253.501414347113, Press = -4.80895113263272 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 6.282 | 6.282 | 6.282 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 20000 -8130.4371 -8130.4371 -8194.9724 -8194.9724 249.75815 249.75815 23806.313 23806.313 -1893.3902 -1893.3902 21000 -8126.4248 -8126.4248 -8194.0864 -8194.0864 261.85726 261.85726 23759.179 23759.179 1695.0875 1695.0875 Loop time of 25.2596 on 1 procs for 1000 steps with 2000 atoms Performance: 3.420 ns/day, 7.017 hours/ns, 39.589 timesteps/s 76.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 25.017 | 25.017 | 25.017 | 0.0 | 99.04 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.081336 | 0.081336 | 0.081336 | 0.0 | 0.32 Output | 3.4094e-05 | 3.4094e-05 | 3.4094e-05 | 0.0 | 0.00 Modify | 0.14281 | 0.14281 | 0.14281 | 0.0 | 0.57 Other | | 0.01832 | | | 0.07 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8745 ave 8745 max 8745 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 754932 ave 754932 max 754932 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 754932 Ave neighs/atom = 377.466 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 253.587618262744, Press = 1.8414666631338 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 6.282 | 6.282 | 6.282 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 21000 -8126.4248 -8126.4248 -8194.0864 -8194.0864 261.85726 261.85726 23759.179 23759.179 1695.0875 1695.0875 22000 -8130.2187 -8130.2187 -8194.6559 -8194.6559 249.37868 249.37868 23791.796 23791.796 -853.77964 -853.77964 Loop time of 22.9608 on 1 procs for 1000 steps with 2000 atoms Performance: 3.763 ns/day, 6.378 hours/ns, 43.553 timesteps/s 85.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 22.725 | 22.725 | 22.725 | 0.0 | 98.97 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.073183 | 0.073183 | 0.073183 | 0.0 | 0.32 Output | 3.8147e-05 | 3.8147e-05 | 3.8147e-05 | 0.0 | 0.00 Modify | 0.14383 | 0.14383 | 0.14383 | 0.0 | 0.63 Other | | 0.01831 | | | 0.08 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8745 ave 8745 max 8745 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 758516 ave 758516 max 758516 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 758516 Ave neighs/atom = 379.258 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 253.643518001216, Press = -5.75406008479608 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 6.282 | 6.282 | 6.282 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 22000 -8130.2187 -8130.2187 -8194.6559 -8194.6559 249.37868 249.37868 23791.796 23791.796 -853.77964 -853.77964 23000 -8129.3872 -8129.3872 -8194.802 -8194.802 253.16172 253.16172 23778.861 23778.861 146.74549 146.74549 Loop time of 22.5856 on 1 procs for 1000 steps with 2000 atoms Performance: 3.825 ns/day, 6.274 hours/ns, 44.276 timesteps/s 85.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 22.361 | 22.361 | 22.361 | 0.0 | 99.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.081597 | 0.081597 | 0.081597 | 0.0 | 0.36 Output | 6.0081e-05 | 6.0081e-05 | 6.0081e-05 | 0.0 | 0.00 Modify | 0.12442 | 0.12442 | 0.12442 | 0.0 | 0.55 Other | | 0.01885 | | | 0.08 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8745 ave 8745 max 8745 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 756358 ave 756358 max 756358 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 756358 Ave neighs/atom = 378.179 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 253.621561057614, Press = -0.262674133857159 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 6.282 | 6.282 | 6.282 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 23000 -8129.3872 -8129.3872 -8194.802 -8194.802 253.16172 253.16172 23778.861 23778.861 146.74549 146.74549 24000 -8130.9296 -8130.9296 -8194.6685 -8194.6685 246.67631 246.67631 23770.205 23770.205 643.17586 643.17586 Loop time of 22.1005 on 1 procs for 1000 steps with 2000 atoms Performance: 3.909 ns/day, 6.139 hours/ns, 45.248 timesteps/s 90.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 21.869 | 21.869 | 21.869 | 0.0 | 98.95 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.073993 | 0.073993 | 0.073993 | 0.0 | 0.33 Output | 4.0054e-05 | 4.0054e-05 | 4.0054e-05 | 0.0 | 0.00 Modify | 0.13854 | 0.13854 | 0.13854 | 0.0 | 0.63 Other | | 0.01943 | | | 0.09 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8745 ave 8745 max 8745 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 757570 ave 757570 max 757570 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 757570 Ave neighs/atom = 378.785 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 253.451818970191, Press = -3.08508388468445 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 6.282 | 6.282 | 6.282 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 24000 -8130.9296 -8130.9296 -8194.6685 -8194.6685 246.67631 246.67631 23770.205 23770.205 643.17586 643.17586 25000 -8128.9333 -8128.9333 -8194.7914 -8194.7914 254.87763 254.87763 23788.66 23788.66 -551.00386 -551.00386 Loop time of 21.2793 on 1 procs for 1000 steps with 2000 atoms Performance: 4.060 ns/day, 5.911 hours/ns, 46.994 timesteps/s 93.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 21.035 | 21.035 | 21.035 | 0.0 | 98.85 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.08675 | 0.08675 | 0.08675 | 0.0 | 0.41 Output | 3.6955e-05 | 3.6955e-05 | 3.6955e-05 | 0.0 | 0.00 Modify | 0.13873 | 0.13873 | 0.13873 | 0.0 | 0.65 Other | | 0.01862 | | | 0.09 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8745 ave 8745 max 8745 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 758336 ave 758336 max 758336 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 758336 Ave neighs/atom = 379.168 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 253.432631281993, Press = -2.05157583296603 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 6.282 | 6.282 | 6.282 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 25000 -8128.9333 -8128.9333 -8194.7914 -8194.7914 254.87763 254.87763 23788.66 23788.66 -551.00386 -551.00386 26000 -8129.2814 -8129.2814 -8194.3684 -8194.3684 251.89336 251.89336 23778.706 23778.706 181.6862 181.6862 Loop time of 20.3469 on 1 procs for 1000 steps with 2000 atoms Performance: 4.246 ns/day, 5.652 hours/ns, 49.148 timesteps/s 94.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 20.093 | 20.093 | 20.093 | 0.0 | 98.75 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.086645 | 0.086645 | 0.086645 | 0.0 | 0.43 Output | 3.2187e-05 | 3.2187e-05 | 3.2187e-05 | 0.0 | 0.00 Modify | 0.14872 | 0.14872 | 0.14872 | 0.0 | 0.73 Other | | 0.01811 | | | 0.09 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8745 ave 8745 max 8745 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 756488 ave 756488 max 756488 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 756488 Ave neighs/atom = 378.244 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 253.339918863177, Press = -1.59416673557793 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 6.282 | 6.282 | 6.282 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 26000 -8129.2814 -8129.2814 -8194.3684 -8194.3684 251.89336 251.89336 23778.706 23778.706 181.6862 181.6862 27000 -8129.9669 -8129.9669 -8194.7824 -8194.7824 250.8428 250.8428 23779.918 23779.918 31.901522 31.901522 Loop time of 24.2801 on 1 procs for 1000 steps with 2000 atoms Performance: 3.558 ns/day, 6.744 hours/ns, 41.186 timesteps/s 80.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 24.009 | 24.009 | 24.009 | 0.0 | 98.88 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.072626 | 0.072626 | 0.072626 | 0.0 | 0.30 Output | 2.9087e-05 | 2.9087e-05 | 2.9087e-05 | 0.0 | 0.00 Modify | 0.17984 | 0.17984 | 0.17984 | 0.0 | 0.74 Other | | 0.01828 | | | 0.08 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8745 ave 8745 max 8745 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 757632 ave 757632 max 757632 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 757632 Ave neighs/atom = 378.816 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 253.367244619561, Press = -2.22563195186218 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 6.282 | 6.282 | 6.282 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 27000 -8129.9669 -8129.9669 -8194.7824 -8194.7824 250.8428 250.8428 23779.918 23779.918 31.901522 31.901522 28000 -8126.6717 -8126.6717 -8194.1387 -8194.1387 261.10417 261.10417 23790.122 23790.122 -500.24715 -500.24715 Loop time of 23.4916 on 1 procs for 1000 steps with 2000 atoms Performance: 3.678 ns/day, 6.525 hours/ns, 42.568 timesteps/s 81.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 23.231 | 23.231 | 23.231 | 0.0 | 98.89 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.10233 | 0.10233 | 0.10233 | 0.0 | 0.44 Output | 4.1008e-05 | 4.1008e-05 | 4.1008e-05 | 0.0 | 0.00 Modify | 0.14008 | 0.14008 | 0.14008 | 0.0 | 0.60 Other | | 0.0181 | | | 0.08 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8745 ave 8745 max 8745 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 757550 ave 757550 max 757550 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 757550 Ave neighs/atom = 378.775 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 253.354409375609, Press = -1.6651888918708 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 6.282 | 6.282 | 6.282 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 28000 -8126.6717 -8126.6717 -8194.1387 -8194.1387 261.10417 261.10417 23790.122 23790.122 -500.24715 -500.24715 29000 -8129.1282 -8129.1282 -8193.2489 -8193.2489 248.15363 248.15363 23765.345 23765.345 1236.5167 1236.5167 Loop time of 24.0228 on 1 procs for 1000 steps with 2000 atoms Performance: 3.597 ns/day, 6.673 hours/ns, 41.627 timesteps/s 81.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 23.768 | 23.768 | 23.768 | 0.0 | 98.94 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.085813 | 0.085813 | 0.085813 | 0.0 | 0.36 Output | 3.6001e-05 | 3.6001e-05 | 3.6001e-05 | 0.0 | 0.00 Modify | 0.15092 | 0.15092 | 0.15092 | 0.0 | 0.63 Other | | 0.01823 | | | 0.08 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8745 ave 8745 max 8745 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 756724 ave 756724 max 756724 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 756724 Ave neighs/atom = 378.362 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 253.319708707994, Press = -1.30698985107407 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 6.282 | 6.282 | 6.282 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 29000 -8129.1282 -8129.1282 -8193.2489 -8193.2489 248.15363 248.15363 23765.345 23765.345 1236.5167 1236.5167 30000 -8128.2288 -8128.2288 -8193.953 -8193.953 254.35963 254.35963 23795.023 23795.023 -907.84338 -907.84338 Loop time of 21.3226 on 1 procs for 1000 steps with 2000 atoms Performance: 4.052 ns/day, 5.923 hours/ns, 46.899 timesteps/s 91.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 21.108 | 21.108 | 21.108 | 0.0 | 98.99 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.072775 | 0.072775 | 0.072775 | 0.0 | 0.34 Output | 2.8133e-05 | 2.8133e-05 | 2.8133e-05 | 0.0 | 0.00 Modify | 0.1237 | 0.1237 | 0.1237 | 0.0 | 0.58 Other | | 0.01814 | | | 0.09 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8745 ave 8745 max 8745 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 758224 ave 758224 max 758224 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 758224 Ave neighs/atom = 379.112 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 253.262752687638, Press = -3.34089746329445 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 6.282 | 6.282 | 6.282 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 30000 -8128.2288 -8128.2288 -8193.953 -8193.953 254.35963 254.35963 23795.023 23795.023 -907.84338 -907.84338 31000 -8127.7612 -8127.7612 -8194.438 -8194.438 258.04633 258.04633 23777.499 23777.499 311.78941 311.78941 Loop time of 21.7214 on 1 procs for 1000 steps with 2000 atoms Performance: 3.978 ns/day, 6.034 hours/ns, 46.037 timesteps/s 89.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 21.494 | 21.494 | 21.494 | 0.0 | 98.95 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.072955 | 0.072955 | 0.072955 | 0.0 | 0.34 Output | 3.8147e-05 | 3.8147e-05 | 3.8147e-05 | 0.0 | 0.00 Modify | 0.13642 | 0.13642 | 0.13642 | 0.0 | 0.63 Other | | 0.01789 | | | 0.08 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8745 ave 8745 max 8745 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 756262 ave 756262 max 756262 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 756262 Ave neighs/atom = 378.131 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 253.249563562398, Press = 0.230323153397233 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 6.282 | 6.282 | 6.282 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 31000 -8127.7612 -8127.7612 -8194.438 -8194.438 258.04633 258.04633 23777.499 23777.499 311.78941 311.78941 32000 -8128.1252 -8128.1252 -8193.4805 -8193.4805 252.932 252.932 23777.101 23777.101 412.36858 412.36858 Loop time of 19.2615 on 1 procs for 1000 steps with 2000 atoms Performance: 4.486 ns/day, 5.350 hours/ns, 51.917 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 19.05 | 19.05 | 19.05 | 0.0 | 98.90 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.071675 | 0.071675 | 0.071675 | 0.0 | 0.37 Output | 3.7909e-05 | 3.7909e-05 | 3.7909e-05 | 0.0 | 0.00 Modify | 0.12176 | 0.12176 | 0.12176 | 0.0 | 0.63 Other | | 0.01795 | | | 0.09 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8745 ave 8745 max 8745 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 757500 ave 757500 max 757500 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 757500 Ave neighs/atom = 378.75 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 253.331167471591, Press = -4.69261696165791 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 6.282 | 6.282 | 6.282 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 32000 -8128.1252 -8128.1252 -8193.4805 -8193.4805 252.932 252.932 23777.101 23777.101 412.36858 412.36858 33000 -8129.5154 -8129.5154 -8195.0067 -8195.0067 253.45792 253.45792 23801.258 23801.258 -1438.505 -1438.505 Loop time of 19.4734 on 1 procs for 1000 steps with 2000 atoms Performance: 4.437 ns/day, 5.409 hours/ns, 51.352 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 19.259 | 19.259 | 19.259 | 0.0 | 98.90 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.071686 | 0.071686 | 0.071686 | 0.0 | 0.37 Output | 4.0054e-05 | 4.0054e-05 | 4.0054e-05 | 0.0 | 0.00 Modify | 0.12507 | 0.12507 | 0.12507 | 0.0 | 0.64 Other | | 0.01806 | | | 0.09 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8745 ave 8745 max 8745 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 757388 ave 757388 max 757388 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 757388 Ave neighs/atom = 378.694 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 253.347678175954, Press = 0.344040866743163 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 6.282 | 6.282 | 6.282 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 33000 -8129.5154 -8129.5154 -8195.0067 -8195.0067 253.45792 253.45792 23801.258 23801.258 -1438.505 -1438.505 34000 -8127.7549 -8127.7549 -8193.2922 -8193.2922 253.63647 253.63647 23770.556 23770.556 957.77667 957.77667 Loop time of 19.6226 on 1 procs for 1000 steps with 2000 atoms Performance: 4.403 ns/day, 5.451 hours/ns, 50.962 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 19.408 | 19.408 | 19.408 | 0.0 | 98.90 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.07245 | 0.07245 | 0.07245 | 0.0 | 0.37 Output | 4.1962e-05 | 4.1962e-05 | 4.1962e-05 | 0.0 | 0.00 Modify | 0.12427 | 0.12427 | 0.12427 | 0.0 | 0.63 Other | | 0.01811 | | | 0.09 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8745 ave 8745 max 8745 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 756198 ave 756198 max 756198 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 756198 Ave neighs/atom = 378.099 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 253.369415464108, Press = -1.87445084880888 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 6.282 | 6.282 | 6.282 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 34000 -8127.7549 -8127.7549 -8193.2922 -8193.2922 253.63647 253.63647 23770.556 23770.556 957.77667 957.77667 35000 -8129.8207 -8129.8207 -8194.4216 -8194.4216 250.01207 250.01207 23789.91 23789.91 -679.82027 -679.82027 Loop time of 19.2205 on 1 procs for 1000 steps with 2000 atoms Performance: 4.495 ns/day, 5.339 hours/ns, 52.028 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 19.009 | 19.009 | 19.009 | 0.0 | 98.90 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0716 | 0.0716 | 0.0716 | 0.0 | 0.37 Output | 3.7909e-05 | 3.7909e-05 | 3.7909e-05 | 0.0 | 0.00 Modify | 0.12194 | 0.12194 | 0.12194 | 0.0 | 0.63 Other | | 0.01789 | | | 0.09 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8745 ave 8745 max 8745 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 758228 ave 758228 max 758228 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 758228 Ave neighs/atom = 379.114 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 253.350084955283, Press = -1.61425752939342 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 6.282 | 6.282 | 6.282 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 35000 -8129.8207 -8129.8207 -8194.4216 -8194.4216 250.01207 250.01207 23789.91 23789.91 -679.82027 -679.82027 36000 -8126.6315 -8126.6315 -8192.2792 -8192.2792 254.0635 254.0635 23770.462 23770.462 1068.7198 1068.7198 Loop time of 19.3704 on 1 procs for 1000 steps with 2000 atoms Performance: 4.460 ns/day, 5.381 hours/ns, 51.625 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 19.158 | 19.158 | 19.158 | 0.0 | 98.90 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.071865 | 0.071865 | 0.071865 | 0.0 | 0.37 Output | 5.8889e-05 | 5.8889e-05 | 5.8889e-05 | 0.0 | 0.00 Modify | 0.12239 | 0.12239 | 0.12239 | 0.0 | 0.63 Other | | 0.01806 | | | 0.09 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8745 ave 8745 max 8745 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 757164 ave 757164 max 757164 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 757164 Ave neighs/atom = 378.582 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 253.385701835994, Press = -1.38586873507542 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 6.282 | 6.282 | 6.282 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 36000 -8126.6315 -8126.6315 -8192.2792 -8192.2792 254.0635 254.0635 23770.462 23770.462 1068.7198 1068.7198 37000 -8131.5589 -8131.5589 -8196.0233 -8196.0233 249.48388 249.48388 23805.734 23805.734 -1971.3588 -1971.3588 Loop time of 19.412 on 1 procs for 1000 steps with 2000 atoms Performance: 4.451 ns/day, 5.392 hours/ns, 51.515 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 19.199 | 19.199 | 19.199 | 0.0 | 98.90 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.071877 | 0.071877 | 0.071877 | 0.0 | 0.37 Output | 2.9087e-05 | 2.9087e-05 | 2.9087e-05 | 0.0 | 0.00 Modify | 0.12348 | 0.12348 | 0.12348 | 0.0 | 0.64 Other | | 0.01802 | | | 0.09 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8745 ave 8745 max 8745 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 757906 ave 757906 max 757906 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 757906 Ave neighs/atom = 378.953 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 253.424847188156, Press = -3.12541940853242 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 6.282 | 6.282 | 6.282 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 37000 -8131.5589 -8131.5589 -8196.0233 -8196.0233 249.48388 249.48388 23805.734 23805.734 -1971.3588 -1971.3588 38000 -8129.5119 -8129.5119 -8194.9518 -8194.9518 253.25921 253.25921 23758.602 23758.602 1541.854 1541.854 Loop time of 19.041 on 1 procs for 1000 steps with 2000 atoms Performance: 4.538 ns/day, 5.289 hours/ns, 52.518 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 18.831 | 18.831 | 18.831 | 0.0 | 98.90 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.070707 | 0.070707 | 0.070707 | 0.0 | 0.37 Output | 4.1008e-05 | 4.1008e-05 | 4.1008e-05 | 0.0 | 0.00 Modify | 0.12122 | 0.12122 | 0.12122 | 0.0 | 0.64 Other | | 0.01785 | | | 0.09 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8745 ave 8745 max 8745 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 756048 ave 756048 max 756048 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 756048 Ave neighs/atom = 378.024 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 253.421970930808, Press = 0.884556402561365 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 6.282 | 6.282 | 6.282 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 38000 -8129.5119 -8129.5119 -8194.9518 -8194.9518 253.25921 253.25921 23758.602 23758.602 1541.854 1541.854 39000 -8127.6613 -8127.6613 -8194.3251 -8194.3251 257.99605 257.99605 23784.572 23784.572 -180.43253 -180.43253 Loop time of 18.3468 on 1 procs for 1000 steps with 2000 atoms Performance: 4.709 ns/day, 5.096 hours/ns, 54.506 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 18.144 | 18.144 | 18.144 | 0.0 | 98.90 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.068329 | 0.068329 | 0.068329 | 0.0 | 0.37 Output | 2.5988e-05 | 2.5988e-05 | 2.5988e-05 | 0.0 | 0.00 Modify | 0.11688 | 0.11688 | 0.11688 | 0.0 | 0.64 Other | | 0.01709 | | | 0.09 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8745 ave 8745 max 8745 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 760184 ave 760184 max 760184 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 760184 Ave neighs/atom = 380.092 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 253.406408116504, Press = -3.27223295258112 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 6.282 | 6.282 | 6.282 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 39000 -8127.6613 -8127.6613 -8194.3251 -8194.3251 257.99605 257.99605 23784.572 23784.572 -180.43253 -180.43253 40000 -8130.8017 -8130.8017 -8195.4108 -8195.4108 250.04425 250.04425 23790.466 23790.466 -812.56422 -812.56422 Loop time of 18.2944 on 1 procs for 1000 steps with 2000 atoms Performance: 4.723 ns/day, 5.082 hours/ns, 54.661 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 18.092 | 18.092 | 18.092 | 0.0 | 98.89 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.068218 | 0.068218 | 0.068218 | 0.0 | 0.37 Output | 3.8862e-05 | 3.8862e-05 | 3.8862e-05 | 0.0 | 0.00 Modify | 0.11743 | 0.11743 | 0.11743 | 0.0 | 0.64 Other | | 0.01709 | | | 0.09 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8745 ave 8745 max 8745 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 757382 ave 757382 max 757382 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 757382 Ave neighs/atom = 378.691 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 253.380897714245, Press = -0.160458018761727 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 6.282 | 6.282 | 6.282 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 40000 -8130.8017 -8130.8017 -8195.4108 -8195.4108 250.04425 250.04425 23790.466 23790.466 -812.56422 -812.56422 41000 -8128.9361 -8128.9361 -8195.1668 -8195.1668 256.31945 256.31945 23763.662 23763.662 1175.3067 1175.3067 Loop time of 18.0504 on 1 procs for 1000 steps with 2000 atoms Performance: 4.787 ns/day, 5.014 hours/ns, 55.400 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 17.85 | 17.85 | 17.85 | 0.0 | 98.89 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.068276 | 0.068276 | 0.068276 | 0.0 | 0.38 Output | 4.0054e-05 | 4.0054e-05 | 4.0054e-05 | 0.0 | 0.00 Modify | 0.11564 | 0.11564 | 0.11564 | 0.0 | 0.64 Other | | 0.01676 | | | 0.09 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8745 ave 8745 max 8745 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 756772 ave 756772 max 756772 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 756772 Ave neighs/atom = 378.386 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 253.338307316204, Press = -1.98011899341226 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 6.282 | 6.282 | 6.282 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 41000 -8128.9361 -8128.9361 -8195.1668 -8195.1668 256.31945 256.31945 23763.662 23763.662 1175.3067 1175.3067 42000 -8126.8231 -8126.8231 -8194.1619 -8194.1619 260.60792 260.60792 23812.412 23812.412 -2070.4518 -2070.4518 Loop time of 17.6624 on 1 procs for 1000 steps with 2000 atoms Performance: 4.892 ns/day, 4.906 hours/ns, 56.617 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 17.466 | 17.466 | 17.466 | 0.0 | 98.89 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.066589 | 0.066589 | 0.066589 | 0.0 | 0.38 Output | 3.6955e-05 | 3.6955e-05 | 3.6955e-05 | 0.0 | 0.00 Modify | 0.11334 | 0.11334 | 0.11334 | 0.0 | 0.64 Other | | 0.01643 | | | 0.09 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8745 ave 8745 max 8745 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 758322 ave 758322 max 758322 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 758322 Ave neighs/atom = 379.161 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 253.29377196608, Press = -0.960102403442453 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 6.282 | 6.282 | 6.282 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 42000 -8126.8231 -8126.8231 -8194.1619 -8194.1619 260.60792 260.60792 23812.412 23812.412 -2070.4518 -2070.4518 43000 -8128.3086 -8128.3086 -8194.3388 -8194.3388 255.54403 255.54403 23740.576 23740.576 2931.2437 2931.2437 Loop time of 17.9247 on 1 procs for 1000 steps with 2000 atoms Performance: 4.820 ns/day, 4.979 hours/ns, 55.789 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 17.725 | 17.725 | 17.725 | 0.0 | 98.89 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.067539 | 0.067539 | 0.067539 | 0.0 | 0.38 Output | 6.7949e-05 | 6.7949e-05 | 6.7949e-05 | 0.0 | 0.00 Modify | 0.11527 | 0.11527 | 0.11527 | 0.0 | 0.64 Other | | 0.01679 | | | 0.09 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8745 ave 8745 max 8745 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 754802 ave 754802 max 754802 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 754802 Ave neighs/atom = 377.401 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 253.334733151149, Press = -0.751755725582207 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 6.282 | 6.282 | 6.282 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 43000 -8128.3086 -8128.3086 -8194.3388 -8194.3388 255.54403 255.54403 23740.576 23740.576 2931.2437 2931.2437 44000 -8127.3912 -8127.3912 -8193.823 -8193.823 257.09812 257.09812 23815.557 23815.557 -2303.4313 -2303.4313 Loop time of 17.6946 on 1 procs for 1000 steps with 2000 atoms Performance: 4.883 ns/day, 4.915 hours/ns, 56.514 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 17.498 | 17.498 | 17.498 | 0.0 | 98.89 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.066107 | 0.066107 | 0.066107 | 0.0 | 0.37 Output | 3.6001e-05 | 3.6001e-05 | 3.6001e-05 | 0.0 | 0.00 Modify | 0.1137 | 0.1137 | 0.1137 | 0.0 | 0.64 Other | | 0.0166 | | | 0.09 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8745 ave 8745 max 8745 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 760052 ave 760052 max 760052 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 760052 Ave neighs/atom = 380.026 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 253.346153147876, Press = -2.19006349088597 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 6.282 | 6.282 | 6.282 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 44000 -8127.3912 -8127.3912 -8193.823 -8193.823 257.09812 257.09812 23815.557 23815.557 -2303.4313 -2303.4313 45000 -8132.705 -8132.705 -8195.7818 -8195.7818 244.1135 244.1135 23754.425 23754.425 1575.7016 1575.7016 Loop time of 18.2576 on 1 procs for 1000 steps with 2000 atoms Performance: 4.732 ns/day, 5.072 hours/ns, 54.772 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 18.056 | 18.056 | 18.056 | 0.0 | 98.89 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.067971 | 0.067971 | 0.067971 | 0.0 | 0.37 Output | 2.8849e-05 | 2.8849e-05 | 2.8849e-05 | 0.0 | 0.00 Modify | 0.11679 | 0.11679 | 0.11679 | 0.0 | 0.64 Other | | 0.01696 | | | 0.09 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8745 ave 8745 max 8745 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 754562 ave 754562 max 754562 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 754562 Ave neighs/atom = 377.281 Neighbor list builds = 0 Dangerous builds = 0 if "${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_T253.15.out" else "print 'not_converged' file output/vol_T253.15.out" print '${V}' file output/vol_T253.15.out 23780.6810574282 print "LAMMPS calculation completed" LAMMPS calculation completed quit 0