# 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 ${neigh_skin} bin neighbor 2 bin # create a supercell with cubic lattice (fcc, bcc, sc, or diamond) # using 10*10*10 conventional (orthogonal) unit cells variable latticeconst_converted equal 2.859877958893776*${_u_distance} variable latticeconst_converted equal 2.859877958893776*1 lattice bcc ${latticeconst_converted} lattice bcc 2.85987795889378 Lattice spacing in x,y,z = 2.85988 2.85988 2.85988 region simbox block 0 10 0 10 0 10 units lattice create_box 1 simbox Created orthogonal box = (0 0 0) to (28.5988 28.5988 28.5988) 1 by 1 by 1 MPI processor grid create_atoms 1 box Created 2000 atoms create_atoms CPU = 0.000296116 secs variable mass_converted equal 55.845*${_u_mass} variable mass_converted equal 55.845*1 kim_interactions Fe #=== BEGIN kim_interactions ================================== pair_style tersoff/zbl pair_coeff * * /tmp/kim-simulator-model-parameter-file-directory-XXXXXXUkEhJ8/Fe_Byggmastar.tersoff.zbl Fe Reading potential file /tmp/kim-simulator-model-parameter-file-directory-XXXXXXUkEhJ8/Fe_Byggmastar.tersoff.zbl with DATE: 2018-09-11 #=== 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 23390.6613854917 variable V0_metal equal ${V0}/(${_u_distance}*${_u_distance}*${_u_distance}) variable V0_metal equal 23390.6613854917/(${_u_distance}*${_u_distance}*${_u_distance}) variable V0_metal equal 23390.6613854917/(1*${_u_distance}*${_u_distance}) variable V0_metal equal 23390.6613854917/(1*1*${_u_distance}) variable V0_metal equal 23390.6613854917/(1*1*1) variable V0_metal_times1000 equal ${V0_metal}*1000 variable V0_metal_times1000 equal 23390.6613854917*1000 print "Initial system volume: ${V0_metal} Angstroms^3" Initial system volume: 23390.6613854917 Angstroms^3 # set the time step to 0.001 picoseconds variable timestep_converted equal 0.001*${_u_time} variable timestep_converted equal 0.001*1 timestep ${timestep_converted} timestep 0.001 variable temp_converted equal 313.15*${_u_temperature} variable temp_converted equal 313.15*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 313.15 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 313.15 ${temp_converted} ${Tdamp_converted} iso ${press_converted} ${press_converted} ${Pdamp_converted} fix ensemble all npt temp 313.15 313.15 ${Tdamp_converted} iso ${press_converted} ${press_converted} ${Pdamp_converted} fix ensemble all npt temp 313.15 313.15 0.1 iso ${press_converted} ${press_converted} ${Pdamp_converted} fix ensemble all npt temp 313.15 313.15 0.1 iso 0 ${press_converted} ${Pdamp_converted} fix ensemble all npt temp 313.15 313.15 0.1 iso 0 0 ${Pdamp_converted} fix ensemble all npt temp 313.15 313.15 0.1 iso 0 0 1 # compute the time averages of pressure, temperature, and volume, respectively # ignore the first 5000 timesteps variable etotal_metal equal etotal/${_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 "313.15 - 0.2" variable T_up equal "313.15 + 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 = 5.46 ghost atom cutoff = 5.46 binsize = 2.73, bins = 11 11 11 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair tersoff/zbl, perpetual attributes: full, newton on pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Per MPI rank memory allocation (min/avg/max) = 3.576 | 3.576 | 3.576 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 0 -8616.4279 -8616.4279 -8697.343 -8697.343 313.15 313.15 23390.661 23390.661 3694.9143 3694.9143 1000 -8536.3844 -8536.3844 -8619.2315 -8619.2315 320.62712 320.62712 23583.265 23583.265 1630.5552 1630.5552 Loop time of 71.2107 on 1 procs for 1000 steps with 2000 atoms Performance: 1.213 ns/day, 19.781 hours/ns, 14.043 timesteps/s 70.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 71.103 | 71.103 | 71.103 | 0.0 | 99.85 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.017896 | 0.017896 | 0.017896 | 0.0 | 0.03 Output | 3.9101e-05 | 3.9101e-05 | 3.9101e-05 | 0.0 | 0.00 Modify | 0.078297 | 0.078297 | 0.078297 | 0.0 | 0.11 Other | | 0.01183 | | | 0.02 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2941 ave 2941 max 2941 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: 116000 ave 116000 max 116000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 116000 Ave neighs/atom = 58 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 = ${P}" flag: Temp = 0, Press = 0 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 3.576 | 3.576 | 3.576 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 1000 -8536.3844 -8536.3844 -8619.2315 -8619.2315 320.62712 320.62712 23583.265 23583.265 1630.5552 1630.5552 2000 -8532.4107 -8532.4107 -8617.1623 -8617.1623 327.99733 327.99733 23612.511 23612.511 726.01998 726.01998 Loop time of 62.3357 on 1 procs for 1000 steps with 2000 atoms Performance: 1.386 ns/day, 17.315 hours/ns, 16.042 timesteps/s 80.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 62.216 | 62.216 | 62.216 | 0.0 | 99.81 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.032363 | 0.032363 | 0.032363 | 0.0 | 0.05 Output | 3.6001e-05 | 3.6001e-05 | 3.6001e-05 | 0.0 | 0.00 Modify | 0.077797 | 0.077797 | 0.077797 | 0.0 | 0.12 Other | | 0.009043 | | | 0.01 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2943 ave 2943 max 2943 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 116034 ave 116034 max 116034 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 116034 Ave neighs/atom = 58.017 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 0, Press = 0 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 3.576 | 3.576 | 3.576 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 2000 -8532.4107 -8532.4107 -8617.1623 -8617.1623 327.99733 327.99733 23612.511 23612.511 726.01998 726.01998 3000 -8537.9122 -8537.9122 -8617.0292 -8617.0292 306.19068 306.19068 23606.548 23606.548 -11.249374 -11.249374 Loop time of 66.4089 on 1 procs for 1000 steps with 2000 atoms Performance: 1.301 ns/day, 18.447 hours/ns, 15.058 timesteps/s 77.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 66.248 | 66.248 | 66.248 | 0.0 | 99.76 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.017875 | 0.017875 | 0.017875 | 0.0 | 0.03 Output | 3.3855e-05 | 3.3855e-05 | 3.3855e-05 | 0.0 | 0.00 Modify | 0.11372 | 0.11372 | 0.11372 | 0.0 | 0.17 Other | | 0.02914 | | | 0.04 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2941 ave 2941 max 2941 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 116008 ave 116008 max 116008 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 116008 Ave neighs/atom = 58.004 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 0, Press = 0 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 3.576 | 3.576 | 3.576 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 3000 -8537.9122 -8537.9122 -8617.0292 -8617.0292 306.19068 306.19068 23606.548 23606.548 -11.249374 -11.249374 4000 -8533.0544 -8533.0544 -8617.319 -8617.319 326.11279 326.11279 23630.165 23630.165 -1133.0582 -1133.0582 Loop time of 68.4309 on 1 procs for 1000 steps with 2000 atoms Performance: 1.263 ns/day, 19.009 hours/ns, 14.613 timesteps/s 78.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 68.283 | 68.283 | 68.283 | 0.0 | 99.78 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.018346 | 0.018346 | 0.018346 | 0.0 | 0.03 Output | 3.7909e-05 | 3.7909e-05 | 3.7909e-05 | 0.0 | 0.00 Modify | 0.12019 | 0.12019 | 0.12019 | 0.0 | 0.18 Other | | 0.009711 | | | 0.01 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2941 ave 2941 max 2941 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 116036 ave 116036 max 116036 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 116036 Ave neighs/atom = 58.018 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 0, Press = 0 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 3.576 | 3.576 | 3.576 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 4000 -8533.0544 -8533.0544 -8617.319 -8617.319 326.11279 326.11279 23630.165 23630.165 -1133.0582 -1133.0582 5000 -8536.3734 -8536.3734 -8618.4867 -8618.4867 317.78715 317.78715 23640.068 23640.068 -1949.8472 -1949.8472 Loop time of 67.6302 on 1 procs for 1000 steps with 2000 atoms Performance: 1.278 ns/day, 18.786 hours/ns, 14.786 timesteps/s 79.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 67.503 | 67.503 | 67.503 | 0.0 | 99.81 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.018302 | 0.018302 | 0.018302 | 0.0 | 0.03 Output | 2.7895e-05 | 2.7895e-05 | 2.7895e-05 | 0.0 | 0.00 Modify | 0.099486 | 0.099486 | 0.099486 | 0.0 | 0.15 Other | | 0.009514 | | | 0.01 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2941 ave 2941 max 2941 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 116026 ave 116026 max 116026 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 116026 Ave neighs/atom = 58.013 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 310.151300887804, Press = -950.869078439773 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 3.576 | 3.576 | 3.576 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 5000 -8536.3734 -8536.3734 -8618.4867 -8618.4867 317.78715 317.78715 23640.068 23640.068 -1949.8472 -1949.8472 6000 -8533.4923 -8533.4923 -8613.681 -8613.681 310.33867 310.33867 23647.741 23647.741 -2101.4017 -2101.4017 Loop time of 69.9424 on 1 procs for 1000 steps with 2000 atoms Performance: 1.235 ns/day, 19.428 hours/ns, 14.297 timesteps/s 76.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 69.802 | 69.802 | 69.802 | 0.0 | 99.80 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.018266 | 0.018266 | 0.018266 | 0.0 | 0.03 Output | 2.8133e-05 | 2.8133e-05 | 2.8133e-05 | 0.0 | 0.00 Modify | 0.11288 | 0.11288 | 0.11288 | 0.0 | 0.16 Other | | 0.009463 | | | 0.01 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2941 ave 2941 max 2941 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 116016 ave 116016 max 116016 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 116016 Ave neighs/atom = 58.008 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 312.516331783025, Press = -79.2396657870463 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 3.576 | 3.576 | 3.576 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 6000 -8533.4923 -8533.4923 -8613.681 -8613.681 310.33867 310.33867 23647.741 23647.741 -2101.4017 -2101.4017 7000 -8536.1947 -8536.1947 -8618.9899 -8618.9899 320.42599 320.42599 23654.821 23654.821 -3210.4321 -3210.4321 Loop time of 64.9562 on 1 procs for 1000 steps with 2000 atoms Performance: 1.330 ns/day, 18.043 hours/ns, 15.395 timesteps/s 82.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 64.845 | 64.845 | 64.845 | 0.0 | 99.83 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.018302 | 0.018302 | 0.018302 | 0.0 | 0.03 Output | 2.8849e-05 | 2.8849e-05 | 2.8849e-05 | 0.0 | 0.00 Modify | 0.083055 | 0.083055 | 0.083055 | 0.0 | 0.13 Other | | 0.00949 | | | 0.01 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2941 ave 2941 max 2941 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 116028 ave 116028 max 116028 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 116028 Ave neighs/atom = 58.014 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 312.818369335315, Press = -34.5297033615836 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 3.576 | 3.576 | 3.576 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 7000 -8536.1947 -8536.1947 -8618.9899 -8618.9899 320.42599 320.42599 23654.821 23654.821 -3210.4321 -3210.4321 8000 -8533.783 -8533.783 -8618.2572 -8618.2572 326.92402 326.92402 23638.416 23638.416 -1595.305 -1595.305 Loop time of 68.2646 on 1 procs for 1000 steps with 2000 atoms Performance: 1.266 ns/day, 18.962 hours/ns, 14.649 timesteps/s 78.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 68.127 | 68.127 | 68.127 | 0.0 | 99.80 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.038408 | 0.038408 | 0.038408 | 0.0 | 0.06 Output | 2.6941e-05 | 2.6941e-05 | 2.6941e-05 | 0.0 | 0.00 Modify | 0.089651 | 0.089651 | 0.089651 | 0.0 | 0.13 Other | | 0.009506 | | | 0.01 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2941 ave 2941 max 2941 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 116020 ave 116020 max 116020 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 116020 Ave neighs/atom = 58.01 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 312.809408175983, Press = -14.5618122989461 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 3.576 | 3.576 | 3.576 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 8000 -8533.783 -8533.783 -8618.2572 -8618.2572 326.92402 326.92402 23638.416 23638.416 -1595.305 -1595.305 9000 -8538.6325 -8538.6325 -8617.3119 -8617.3119 304.49748 304.49748 23620.209 23620.209 -744.73698 -744.73698 Loop time of 66.6105 on 1 procs for 1000 steps with 2000 atoms Performance: 1.297 ns/day, 18.503 hours/ns, 15.013 timesteps/s 80.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 66.441 | 66.441 | 66.441 | 0.0 | 99.75 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.025368 | 0.025368 | 0.025368 | 0.0 | 0.04 Output | 1.9073e-05 | 1.9073e-05 | 1.9073e-05 | 0.0 | 0.00 Modify | 0.1346 | 0.1346 | 0.1346 | 0.0 | 0.20 Other | | 0.009597 | | | 0.01 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2941 ave 2941 max 2941 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 116026 ave 116026 max 116026 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 116026 Ave neighs/atom = 58.013 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 312.275898447878, Press = -6.52651247376163 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 3.576 | 3.576 | 3.576 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 9000 -8538.6325 -8538.6325 -8617.3119 -8617.3119 304.49748 304.49748 23620.209 23620.209 -744.73698 -744.73698 10000 -8533.9712 -8533.9712 -8614.131 -8614.131 310.22691 310.22691 23631.939 23631.939 -921.82282 -921.82282 Loop time of 66.4383 on 1 procs for 1000 steps with 2000 atoms Performance: 1.300 ns/day, 18.455 hours/ns, 15.052 timesteps/s 80.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 66.325 | 66.325 | 66.325 | 0.0 | 99.83 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.019348 | 0.019348 | 0.019348 | 0.0 | 0.03 Output | 2.6941e-05 | 2.6941e-05 | 2.6941e-05 | 0.0 | 0.00 Modify | 0.084041 | 0.084041 | 0.084041 | 0.0 | 0.13 Other | | 0.009622 | | | 0.01 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2941 ave 2941 max 2941 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 116018 ave 116018 max 116018 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 116018 Ave neighs/atom = 58.009 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 311.885442017146, Press = -5.24845533262451 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 3.576 | 3.576 | 3.576 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 10000 -8533.9712 -8533.9712 -8614.131 -8614.131 310.22691 310.22691 23631.939 23631.939 -921.82282 -921.82282 11000 -8536.5479 -8536.5479 -8616.0406 -8616.0406 307.64479 307.64479 23638.72 23638.72 -1711.1339 -1711.1339 Loop time of 66.5874 on 1 procs for 1000 steps with 2000 atoms Performance: 1.298 ns/day, 18.497 hours/ns, 15.018 timesteps/s 80.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 66.456 | 66.456 | 66.456 | 0.0 | 99.80 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.038564 | 0.038564 | 0.038564 | 0.0 | 0.06 Output | 2.7895e-05 | 2.7895e-05 | 2.7895e-05 | 0.0 | 0.00 Modify | 0.083597 | 0.083597 | 0.083597 | 0.0 | 0.13 Other | | 0.009609 | | | 0.01 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2941 ave 2941 max 2941 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 116026 ave 116026 max 116026 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 116026 Ave neighs/atom = 58.013 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 311.995685140929, Press = -1.55839828956773 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 3.576 | 3.576 | 3.576 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 11000 -8536.5479 -8536.5479 -8616.0406 -8616.0406 307.64479 307.64479 23638.72 23638.72 -1711.1339 -1711.1339 12000 -8539.7204 -8539.7204 -8618.0188 -8618.0188 303.02293 303.02293 23611.692 23611.692 -101.12303 -101.12303 Loop time of 69.2042 on 1 procs for 1000 steps with 2000 atoms Performance: 1.248 ns/day, 19.223 hours/ns, 14.450 timesteps/s 77.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 69.052 | 69.052 | 69.052 | 0.0 | 99.78 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.018724 | 0.018724 | 0.018724 | 0.0 | 0.03 Output | 2.7895e-05 | 2.7895e-05 | 2.7895e-05 | 0.0 | 0.00 Modify | 0.12359 | 0.12359 | 0.12359 | 0.0 | 0.18 Other | | 0.009648 | | | 0.01 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2941 ave 2941 max 2941 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 116030 ave 116030 max 116030 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 116030 Ave neighs/atom = 58.015 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 312.100782872945, Press = 5.8061590253569 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 3.576 | 3.576 | 3.576 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 12000 -8539.7204 -8539.7204 -8618.0188 -8618.0188 303.02293 303.02293 23611.692 23611.692 -101.12303 -101.12303 13000 -8534.159 -8534.159 -8614.4609 -8614.4609 310.77687 310.77687 23616.752 23616.752 156.57563 156.57563 Loop time of 67.4113 on 1 procs for 1000 steps with 2000 atoms Performance: 1.282 ns/day, 18.725 hours/ns, 14.834 timesteps/s 79.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 67.259 | 67.259 | 67.259 | 0.0 | 99.77 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.018567 | 0.018567 | 0.018567 | 0.0 | 0.03 Output | 2.5988e-05 | 2.5988e-05 | 2.5988e-05 | 0.0 | 0.00 Modify | 0.12403 | 0.12403 | 0.12403 | 0.0 | 0.18 Other | | 0.009624 | | | 0.01 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2941 ave 2941 max 2941 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 116016 ave 116016 max 116016 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 116016 Ave neighs/atom = 58.008 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 311.996272275235, Press = 7.33324080447759 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 3.576 | 3.576 | 3.576 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 13000 -8534.159 -8534.159 -8614.4609 -8614.4609 310.77687 310.77687 23616.752 23616.752 156.57563 156.57563 14000 -8533.8687 -8533.8687 -8615.4778 -8615.4778 315.83581 315.83581 23599.789 23599.789 1126.8649 1126.8649 Loop time of 70.2801 on 1 procs for 1000 steps with 2000 atoms Performance: 1.229 ns/day, 19.522 hours/ns, 14.229 timesteps/s 76.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 70.128 | 70.128 | 70.128 | 0.0 | 99.78 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.038895 | 0.038895 | 0.038895 | 0.0 | 0.06 Output | 2.7895e-05 | 2.7895e-05 | 2.7895e-05 | 0.0 | 0.00 Modify | 0.10332 | 0.10332 | 0.10332 | 0.0 | 0.15 Other | | 0.009547 | | | 0.01 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2941 ave 2941 max 2941 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 116020 ave 116020 max 116020 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 116020 Ave neighs/atom = 58.01 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 311.898023775591, Press = 5.90475122896092 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 3.576 | 3.576 | 3.576 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 14000 -8533.8687 -8533.8687 -8615.4778 -8615.4778 315.83581 315.83581 23599.789 23599.789 1126.8649 1126.8649 15000 -8536.0368 -8536.0368 -8615.704 -8615.704 308.32055 308.32055 23603.714 23603.714 1021.5703 1021.5703 Loop time of 67.4308 on 1 procs for 1000 steps with 2000 atoms Performance: 1.281 ns/day, 18.731 hours/ns, 14.830 timesteps/s 79.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 67.272 | 67.272 | 67.272 | 0.0 | 99.77 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.018615 | 0.018615 | 0.018615 | 0.0 | 0.03 Output | 2.8133e-05 | 2.8133e-05 | 2.8133e-05 | 0.0 | 0.00 Modify | 0.1303 | 0.1303 | 0.1303 | 0.0 | 0.19 Other | | 0.009472 | | | 0.01 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2941 ave 2941 max 2941 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 116018 ave 116018 max 116018 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 116018 Ave neighs/atom = 58.009 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 312.139311203771, Press = -0.816945717145407 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 3.576 | 3.576 | 3.576 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 15000 -8536.0368 -8536.0368 -8615.704 -8615.704 308.32055 308.32055 23603.714 23603.714 1021.5703 1021.5703 16000 -8533.6393 -8533.6393 -8613.2591 -8613.2591 308.13664 308.13664 23594.457 23594.457 1855.3731 1855.3731 Loop time of 67.4326 on 1 procs for 1000 steps with 2000 atoms Performance: 1.281 ns/day, 18.731 hours/ns, 14.830 timesteps/s 79.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 67.322 | 67.322 | 67.322 | 0.0 | 99.84 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.018322 | 0.018322 | 0.018322 | 0.0 | 0.03 Output | 2.7895e-05 | 2.7895e-05 | 2.7895e-05 | 0.0 | 0.00 Modify | 0.083073 | 0.083073 | 0.083073 | 0.0 | 0.12 Other | | 0.009562 | | | 0.01 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2941 ave 2941 max 2941 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 116032 ave 116032 max 116032 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 116032 Ave neighs/atom = 58.016 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 312.512748772851, Press = -0.764256913458637 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 3.576 | 3.576 | 3.576 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 16000 -8533.6393 -8533.6393 -8613.2591 -8613.2591 308.13664 308.13664 23594.457 23594.457 1855.3731 1855.3731 17000 -8534.1659 -8534.1659 -8616.3238 -8616.3238 317.95957 317.95957 23584.677 23584.677 2363.8092 2363.8092 Loop time of 65.261 on 1 procs for 1000 steps with 2000 atoms Performance: 1.324 ns/day, 18.128 hours/ns, 15.323 timesteps/s 82.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 65.13 | 65.13 | 65.13 | 0.0 | 99.80 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.018379 | 0.018379 | 0.018379 | 0.0 | 0.03 Output | 5.1022e-05 | 5.1022e-05 | 5.1022e-05 | 0.0 | 0.00 Modify | 0.10331 | 0.10331 | 0.10331 | 0.0 | 0.16 Other | | 0.009484 | | | 0.01 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2941 ave 2941 max 2941 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 116024 ave 116024 max 116024 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 116024 Ave neighs/atom = 58.012 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 312.661755460975, Press = -2.22014970709341 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 3.576 | 3.576 | 3.576 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 17000 -8534.1659 -8534.1659 -8616.3238 -8616.3238 317.95957 317.95957 23584.677 23584.677 2363.8092 2363.8092 18000 -8537.6536 -8537.6536 -8616.7931 -8616.7931 306.27836 306.27836 23582.718 23582.718 2218.9112 2218.9112 Loop time of 63.0249 on 1 procs for 1000 steps with 2000 atoms Performance: 1.371 ns/day, 17.507 hours/ns, 15.867 timesteps/s 84.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 62.868 | 62.868 | 62.868 | 0.0 | 99.75 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.018453 | 0.018453 | 0.018453 | 0.0 | 0.03 Output | 2.718e-05 | 2.718e-05 | 2.718e-05 | 0.0 | 0.00 Modify | 0.1284 | 0.1284 | 0.1284 | 0.0 | 0.20 Other | | 0.009579 | | | 0.02 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2941 ave 2941 max 2941 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 116034 ave 116034 max 116034 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 116034 Ave neighs/atom = 58.017 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 312.840811935069, Press = -3.77976331064319 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 3.576 | 3.576 | 3.576 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 18000 -8537.6536 -8537.6536 -8616.7931 -8616.7931 306.27836 306.27836 23582.718 23582.718 2218.9112 2218.9112 19000 -8535.4387 -8535.4387 -8613.4684 -8613.4684 301.9831 301.9831 23594.63 23594.63 1808.4296 1808.4296 Loop time of 62.1008 on 1 procs for 1000 steps with 2000 atoms Performance: 1.391 ns/day, 17.250 hours/ns, 16.103 timesteps/s 85.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 61.95 | 61.95 | 61.95 | 0.0 | 99.76 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.038339 | 0.038339 | 0.038339 | 0.0 | 0.06 Output | 2.8133e-05 | 2.8133e-05 | 2.8133e-05 | 0.0 | 0.00 Modify | 0.10317 | 0.10317 | 0.10317 | 0.0 | 0.17 Other | | 0.009584 | | | 0.02 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2941 ave 2941 max 2941 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 116034 ave 116034 max 116034 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 116034 Ave neighs/atom = 58.017 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 312.817960490841, Press = -4.97072766207091 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 3.576 | 3.576 | 3.576 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 19000 -8535.4387 -8535.4387 -8613.4684 -8613.4684 301.9831 301.9831 23594.63 23594.63 1808.4296 1808.4296 20000 -8535.3806 -8535.3806 -8616.0606 -8616.0606 312.24015 312.24015 23589.64 23589.64 1992.4549 1992.4549 Loop time of 60.8428 on 1 procs for 1000 steps with 2000 atoms Performance: 1.420 ns/day, 16.901 hours/ns, 16.436 timesteps/s 87.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 60.732 | 60.732 | 60.732 | 0.0 | 99.82 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.018255 | 0.018255 | 0.018255 | 0.0 | 0.03 Output | 2.8133e-05 | 2.8133e-05 | 2.8133e-05 | 0.0 | 0.00 Modify | 0.083132 | 0.083132 | 0.083132 | 0.0 | 0.14 Other | | 0.009582 | | | 0.02 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2941 ave 2941 max 2941 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 116020 ave 116020 max 116020 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 116020 Ave neighs/atom = 58.01 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 312.619109846892, Press = -5.42445701210336 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 3.576 | 3.576 | 3.576 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 20000 -8535.3806 -8535.3806 -8616.0606 -8616.0606 312.24015 312.24015 23589.64 23589.64 1992.4549 1992.4549 21000 -8537.4404 -8537.4404 -8616.5134 -8616.5134 306.02062 306.02062 23600.094 23600.094 1206.2621 1206.2621 Loop time of 61.8916 on 1 procs for 1000 steps with 2000 atoms Performance: 1.396 ns/day, 17.192 hours/ns, 16.157 timesteps/s 86.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 61.759 | 61.759 | 61.759 | 0.0 | 99.79 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.038878 | 0.038878 | 0.038878 | 0.0 | 0.06 Output | 2.4796e-05 | 2.4796e-05 | 2.4796e-05 | 0.0 | 0.00 Modify | 0.084036 | 0.084036 | 0.084036 | 0.0 | 0.14 Other | | 0.009571 | | | 0.02 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2941 ave 2941 max 2941 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 116032 ave 116032 max 116032 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 116032 Ave neighs/atom = 58.016 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 312.670971901201, Press = -9.49047268751381 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 3.576 | 3.576 | 3.576 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 21000 -8537.4404 -8537.4404 -8616.5134 -8616.5134 306.02062 306.02062 23600.094 23600.094 1206.2621 1206.2621 22000 -8534.681 -8534.681 -8615.1868 -8615.1868 311.56572 311.56572 23624.885 23624.885 -621.57983 -621.57983 Loop time of 63.9228 on 1 procs for 1000 steps with 2000 atoms Performance: 1.352 ns/day, 17.756 hours/ns, 15.644 timesteps/s 83.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 63.77 | 63.77 | 63.77 | 0.0 | 99.76 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.019159 | 0.019159 | 0.019159 | 0.0 | 0.03 Output | 2.8133e-05 | 2.8133e-05 | 2.8133e-05 | 0.0 | 0.00 Modify | 0.12364 | 0.12364 | 0.12364 | 0.0 | 0.19 Other | | 0.009703 | | | 0.02 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2941 ave 2941 max 2941 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 116024 ave 116024 max 116024 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 116024 Ave neighs/atom = 58.012 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 312.65930294314, Press = -7.08566189951378 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 3.576 | 3.576 | 3.576 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 22000 -8534.681 -8534.681 -8615.1868 -8615.1868 311.56572 311.56572 23624.885 23624.885 -621.57983 -621.57983 23000 -8534.9616 -8534.9616 -8618.0004 -8618.0004 321.36866 321.36866 23635.783 23635.783 -1495.4812 -1495.4812 Loop time of 63.577 on 1 procs for 1000 steps with 2000 atoms Performance: 1.359 ns/day, 17.660 hours/ns, 15.729 timesteps/s 84.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 63.444 | 63.444 | 63.444 | 0.0 | 99.79 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.018641 | 0.018641 | 0.018641 | 0.0 | 0.03 Output | 2.3127e-05 | 2.3127e-05 | 2.3127e-05 | 0.0 | 0.00 Modify | 0.10424 | 0.10424 | 0.10424 | 0.0 | 0.16 Other | | 0.009722 | | | 0.02 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2941 ave 2941 max 2941 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 116012 ave 116012 max 116012 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 116012 Ave neighs/atom = 58.006 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 312.514319620308, Press = -3.07222417997755 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 3.576 | 3.576 | 3.576 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 23000 -8534.9616 -8534.9616 -8618.0004 -8618.0004 321.36866 321.36866 23635.783 23635.783 -1495.4812 -1495.4812 24000 -8535.5796 -8535.5796 -8616.3856 -8616.3856 312.7279 312.7279 23637.613 23637.613 -1474.3137 -1474.3137 Loop time of 62.1149 on 1 procs for 1000 steps with 2000 atoms Performance: 1.391 ns/day, 17.254 hours/ns, 16.099 timesteps/s 86.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 61.963 | 61.963 | 61.963 | 0.0 | 99.76 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.038373 | 0.038373 | 0.038373 | 0.0 | 0.06 Output | 2.4796e-05 | 2.4796e-05 | 2.4796e-05 | 0.0 | 0.00 Modify | 0.10375 | 0.10375 | 0.10375 | 0.0 | 0.17 Other | | 0.009665 | | | 0.02 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2941 ave 2941 max 2941 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 116014 ave 116014 max 116014 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 116014 Ave neighs/atom = 58.007 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 312.549628662552, Press = -2.11244028609103 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 3.576 | 3.576 | 3.576 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 24000 -8535.5796 -8535.5796 -8616.3856 -8616.3856 312.7279 312.7279 23637.613 23637.613 -1474.3137 -1474.3137 25000 -8533.7663 -8533.7663 -8615.3704 -8615.3704 315.81626 315.81626 23639.21 23639.21 -1510.2978 -1510.2978 Loop time of 62.5527 on 1 procs for 1000 steps with 2000 atoms Performance: 1.381 ns/day, 17.376 hours/ns, 15.987 timesteps/s 85.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 62.44 | 62.44 | 62.44 | 0.0 | 99.82 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.018364 | 0.018364 | 0.018364 | 0.0 | 0.03 Output | 2.2888e-05 | 2.2888e-05 | 2.2888e-05 | 0.0 | 0.00 Modify | 0.083353 | 0.083353 | 0.083353 | 0.0 | 0.13 Other | | 0.01084 | | | 0.02 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2941 ave 2941 max 2941 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 116030 ave 116030 max 116030 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 116030 Ave neighs/atom = 58.015 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 312.602052083473, Press = -2.23071791568069 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 3.576 | 3.576 | 3.576 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 25000 -8533.7663 -8533.7663 -8615.3704 -8615.3704 315.81626 315.81626 23639.21 23639.21 -1510.2978 -1510.2978 26000 -8535.6825 -8535.6825 -8615.8135 -8615.8135 310.11547 310.11547 23676.155 23676.155 -4253.9013 -4253.9013 Loop time of 61.7918 on 1 procs for 1000 steps with 2000 atoms Performance: 1.398 ns/day, 17.164 hours/ns, 16.183 timesteps/s 86.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 61.66 | 61.66 | 61.66 | 0.0 | 99.79 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.018323 | 0.018323 | 0.018323 | 0.0 | 0.03 Output | 2.3842e-05 | 2.3842e-05 | 2.3842e-05 | 0.0 | 0.00 Modify | 0.10403 | 0.10403 | 0.10403 | 0.0 | 0.17 Other | | 0.00943 | | | 0.02 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2941 ave 2941 max 2941 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 116024 ave 116024 max 116024 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 116024 Ave neighs/atom = 58.012 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 312.603958078264, Press = -0.445240684156207 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 3.576 | 3.576 | 3.576 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 26000 -8535.6825 -8535.6825 -8615.8135 -8615.8135 310.11547 310.11547 23676.155 23676.155 -4253.9013 -4253.9013 27000 -8538.2667 -8538.2667 -8618.0142 -8618.0142 308.63098 308.63098 23651.708 23651.708 -2909.9138 -2909.9138 Loop time of 56.7936 on 1 procs for 1000 steps with 2000 atoms Performance: 1.521 ns/day, 15.776 hours/ns, 17.608 timesteps/s 94.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 56.682 | 56.682 | 56.682 | 0.0 | 99.80 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.018464 | 0.018464 | 0.018464 | 0.0 | 0.03 Output | 2.5988e-05 | 2.5988e-05 | 2.5988e-05 | 0.0 | 0.00 Modify | 0.083761 | 0.083761 | 0.083761 | 0.0 | 0.15 Other | | 0.009489 | | | 0.02 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2941 ave 2941 max 2941 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 116022 ave 116022 max 116022 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 116022 Ave neighs/atom = 58.011 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 312.564021287623, Press = 2.41558941935459 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 3.576 | 3.576 | 3.576 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 27000 -8538.2667 -8538.2667 -8618.0142 -8618.0142 308.63098 308.63098 23651.708 23651.708 -2909.9138 -2909.9138 28000 -8533.1986 -8533.1986 -8615.8008 -8615.8008 319.67931 319.67931 23626.673 23626.673 -414.39071 -414.39071 Loop time of 53.3886 on 1 procs for 1000 steps with 2000 atoms Performance: 1.618 ns/day, 14.830 hours/ns, 18.731 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 53.277 | 53.277 | 53.277 | 0.0 | 99.79 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.018385 | 0.018385 | 0.018385 | 0.0 | 0.03 Output | 2.7895e-05 | 2.7895e-05 | 2.7895e-05 | 0.0 | 0.00 Modify | 0.08353 | 0.08353 | 0.08353 | 0.0 | 0.16 Other | | 0.009766 | | | 0.02 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2941 ave 2941 max 2941 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 116032 ave 116032 max 116032 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 116032 Ave neighs/atom = 58.016 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 312.481898496733, Press = 1.45742744684551 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 3.576 | 3.576 | 3.576 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 28000 -8533.1986 -8533.1986 -8615.8008 -8615.8008 319.67931 319.67931 23626.673 23626.673 -414.39071 -414.39071 29000 -8532.5456 -8532.5456 -8615.1125 -8615.1125 319.54263 319.54263 23618.14 23618.14 177.54884 177.54884 Loop time of 53.277 on 1 procs for 1000 steps with 2000 atoms Performance: 1.622 ns/day, 14.799 hours/ns, 18.770 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 53.166 | 53.166 | 53.166 | 0.0 | 99.79 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.018403 | 0.018403 | 0.018403 | 0.0 | 0.03 Output | 2.2888e-05 | 2.2888e-05 | 2.2888e-05 | 0.0 | 0.00 Modify | 0.083496 | 0.083496 | 0.083496 | 0.0 | 0.16 Other | | 0.009517 | | | 0.02 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2941 ave 2941 max 2941 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 116010 ave 116010 max 116010 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 116010 Ave neighs/atom = 58.005 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 312.49635816406, Press = 1.92411071679095 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 3.576 | 3.576 | 3.576 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 29000 -8532.5456 -8532.5456 -8615.1125 -8615.1125 319.54263 319.54263 23618.14 23618.14 177.54884 177.54884 30000 -8535.9767 -8535.9767 -8617.9275 -8617.9275 317.15811 317.15811 23606.15 23606.15 864.07192 864.07192 Loop time of 53.3581 on 1 procs for 1000 steps with 2000 atoms Performance: 1.619 ns/day, 14.822 hours/ns, 18.741 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 53.246 | 53.246 | 53.246 | 0.0 | 99.79 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.018328 | 0.018328 | 0.018328 | 0.0 | 0.03 Output | 2.1935e-05 | 2.1935e-05 | 2.1935e-05 | 0.0 | 0.00 Modify | 0.083683 | 0.083683 | 0.083683 | 0.0 | 0.16 Other | | 0.00961 | | | 0.02 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2941 ave 2941 max 2941 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 116020 ave 116020 max 116020 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 116020 Ave neighs/atom = 58.01 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 312.626096361123, Press = 1.41825163194666 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 3.576 | 3.576 | 3.576 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 30000 -8535.9767 -8535.9767 -8617.9275 -8617.9275 317.15811 317.15811 23606.15 23606.15 864.07192 864.07192 31000 -8531.4463 -8531.4463 -8616.0549 -8616.0549 327.44383 327.44383 23606.183 23606.183 1193.4139 1193.4139 Loop time of 53.2427 on 1 procs for 1000 steps with 2000 atoms Performance: 1.623 ns/day, 14.790 hours/ns, 18.782 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 53.129 | 53.129 | 53.129 | 0.0 | 99.79 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.018286 | 0.018286 | 0.018286 | 0.0 | 0.03 Output | 2.9087e-05 | 2.9087e-05 | 2.9087e-05 | 0.0 | 0.00 Modify | 0.085715 | 0.085715 | 0.085715 | 0.0 | 0.16 Other | | 0.009689 | | | 0.02 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2941 ave 2941 max 2941 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 116020 ave 116020 max 116020 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 116020 Ave neighs/atom = 58.01 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 312.7314136457, Press = 0.918881905596255 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 3.576 | 3.576 | 3.576 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 31000 -8531.4463 -8531.4463 -8616.0549 -8616.0549 327.44383 327.44383 23606.183 23606.183 1193.4139 1193.4139 32000 -8535.6884 -8535.6884 -8616.0756 -8616.0756 311.10704 311.10704 23575.126 23575.126 2844.5696 2844.5696 Loop time of 51.4412 on 1 procs for 1000 steps with 2000 atoms Performance: 1.680 ns/day, 14.289 hours/ns, 19.440 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 51.331 | 51.331 | 51.331 | 0.0 | 99.79 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.018135 | 0.018135 | 0.018135 | 0.0 | 0.04 Output | 3.0041e-05 | 3.0041e-05 | 3.0041e-05 | 0.0 | 0.00 Modify | 0.082337 | 0.082337 | 0.082337 | 0.0 | 0.16 Other | | 0.009296 | | | 0.02 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2941 ave 2941 max 2941 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 116028 ave 116028 max 116028 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 116028 Ave neighs/atom = 58.014 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 312.846302539613, Press = 0.0355378413214087 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 3.576 | 3.576 | 3.576 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 32000 -8535.6884 -8535.6884 -8616.0756 -8616.0756 311.10704 311.10704 23575.126 23575.126 2844.5696 2844.5696 33000 -8532.9047 -8532.9047 -8616.1156 -8616.1156 322.03477 322.03477 23574.92 23574.92 3126.3186 3126.3186 Loop time of 50.858 on 1 procs for 1000 steps with 2000 atoms Performance: 1.699 ns/day, 14.127 hours/ns, 19.663 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 50.748 | 50.748 | 50.748 | 0.0 | 99.78 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.017918 | 0.017918 | 0.017918 | 0.0 | 0.04 Output | 2.718e-05 | 2.718e-05 | 2.718e-05 | 0.0 | 0.00 Modify | 0.082293 | 0.082293 | 0.082293 | 0.0 | 0.16 Other | | 0.009382 | | | 0.02 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2941 ave 2941 max 2941 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 116026 ave 116026 max 116026 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 116026 Ave neighs/atom = 58.013 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 312.887784022763, Press = -1.6745337063896 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 3.576 | 3.576 | 3.576 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 33000 -8532.9047 -8532.9047 -8616.1156 -8616.1156 322.03477 322.03477 23574.92 23574.92 3126.3186 3126.3186 34000 -8540.4904 -8540.4904 -8617.636 -8617.636 298.56139 298.56139 23587.207 23587.207 1744.0948 1744.0948 Loop time of 50.8349 on 1 procs for 1000 steps with 2000 atoms Performance: 1.700 ns/day, 14.121 hours/ns, 19.672 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 50.725 | 50.725 | 50.725 | 0.0 | 99.78 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.018029 | 0.018029 | 0.018029 | 0.0 | 0.04 Output | 4.7922e-05 | 4.7922e-05 | 4.7922e-05 | 0.0 | 0.00 Modify | 0.082394 | 0.082394 | 0.082394 | 0.0 | 0.16 Other | | 0.009358 | | | 0.02 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2941 ave 2941 max 2941 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 116024 ave 116024 max 116024 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 116024 Ave neighs/atom = 58.012 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 312.866576072009, Press = -1.79596655350908 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 3.576 | 3.576 | 3.576 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 34000 -8540.4904 -8540.4904 -8617.636 -8617.636 298.56139 298.56139 23587.207 23587.207 1744.0948 1744.0948 35000 -8533.2328 -8533.2328 -8614.557 -8614.557 314.73323 314.73323 23611.621 23611.621 667.8948 667.8948 Loop time of 50.9232 on 1 procs for 1000 steps with 2000 atoms Performance: 1.697 ns/day, 14.145 hours/ns, 19.637 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 50.812 | 50.812 | 50.812 | 0.0 | 99.78 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.018031 | 0.018031 | 0.018031 | 0.0 | 0.04 Output | 2.1935e-05 | 2.1935e-05 | 2.1935e-05 | 0.0 | 0.00 Modify | 0.082055 | 0.082055 | 0.082055 | 0.0 | 0.16 Other | | 0.01076 | | | 0.02 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2941 ave 2941 max 2941 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 116034 ave 116034 max 116034 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 116034 Ave neighs/atom = 58.017 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 312.805680027894, Press = -1.29839083441317 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 3.576 | 3.576 | 3.576 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 35000 -8533.2328 -8533.2328 -8614.557 -8614.557 314.73323 314.73323 23611.621 23611.621 667.8948 667.8948 36000 -8533.8808 -8533.8808 -8614.9397 -8614.9397 313.70646 313.70646 23616.064 23616.064 117.57546 117.57546 Loop time of 50.7566 on 1 procs for 1000 steps with 2000 atoms Performance: 1.702 ns/day, 14.099 hours/ns, 19.702 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 50.648 | 50.648 | 50.648 | 0.0 | 99.79 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.017835 | 0.017835 | 0.017835 | 0.0 | 0.04 Output | 2.8133e-05 | 2.8133e-05 | 2.8133e-05 | 0.0 | 0.00 Modify | 0.081851 | 0.081851 | 0.081851 | 0.0 | 0.16 Other | | 0.009371 | | | 0.02 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2941 ave 2941 max 2941 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 116022 ave 116022 max 116022 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 116022 Ave neighs/atom = 58.011 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 312.781533255125, Press = -2.81195042091174 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 3.576 | 3.576 | 3.576 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 36000 -8533.8808 -8533.8808 -8614.9397 -8614.9397 313.70646 313.70646 23616.064 23616.064 117.57546 117.57546 37000 -8536.9521 -8536.9521 -8616.6172 -8616.6172 308.31207 308.31207 23623.64 23623.64 -672.02696 -672.02696 Loop time of 50.768 on 1 procs for 1000 steps with 2000 atoms Performance: 1.702 ns/day, 14.102 hours/ns, 19.697 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 50.658 | 50.658 | 50.658 | 0.0 | 99.78 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.018164 | 0.018164 | 0.018164 | 0.0 | 0.04 Output | 2.1935e-05 | 2.1935e-05 | 2.1935e-05 | 0.0 | 0.00 Modify | 0.082172 | 0.082172 | 0.082172 | 0.0 | 0.16 Other | | 0.009411 | | | 0.02 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2941 ave 2941 max 2941 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 116022 ave 116022 max 116022 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 116022 Ave neighs/atom = 58.011 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 312.825789965171, Press = -3.78441177216333 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 3.576 | 3.576 | 3.576 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 37000 -8536.9521 -8536.9521 -8616.6172 -8616.6172 308.31207 308.31207 23623.64 23623.64 -672.02696 -672.02696 38000 -8534.1415 -8534.1415 -8613.6049 -8613.6049 307.53157 307.53157 23645.405 23645.405 -1729.7242 -1729.7242 Loop time of 50.7865 on 1 procs for 1000 steps with 2000 atoms Performance: 1.701 ns/day, 14.107 hours/ns, 19.690 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 50.677 | 50.677 | 50.677 | 0.0 | 99.78 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.017977 | 0.017977 | 0.017977 | 0.0 | 0.04 Output | 2.5988e-05 | 2.5988e-05 | 2.5988e-05 | 0.0 | 0.00 Modify | 0.082209 | 0.082209 | 0.082209 | 0.0 | 0.16 Other | | 0.0094 | | | 0.02 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2941 ave 2941 max 2941 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 116022 ave 116022 max 116022 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 116022 Ave neighs/atom = 58.011 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 312.843157141356, Press = -2.75633987520504 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 3.576 | 3.576 | 3.576 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 38000 -8534.1415 -8534.1415 -8613.6049 -8613.6049 307.53157 307.53157 23645.405 23645.405 -1729.7242 -1729.7242 39000 -8533.2869 -8533.2869 -8613.226 -8613.226 309.37235 309.37235 23631.474 23631.474 -682.43789 -682.43789 Loop time of 50.3778 on 1 procs for 1000 steps with 2000 atoms Performance: 1.715 ns/day, 13.994 hours/ns, 19.850 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 50.267 | 50.267 | 50.267 | 0.0 | 99.78 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.018019 | 0.018019 | 0.018019 | 0.0 | 0.04 Output | 2.7895e-05 | 2.7895e-05 | 2.7895e-05 | 0.0 | 0.00 Modify | 0.083023 | 0.083023 | 0.083023 | 0.0 | 0.16 Other | | 0.00942 | | | 0.02 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2941 ave 2941 max 2941 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 116032 ave 116032 max 116032 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 116032 Ave neighs/atom = 58.016 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 312.891370043013, Press = -1.13411706153877 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 3.576 | 3.576 | 3.576 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 39000 -8533.2869 -8533.2869 -8613.226 -8613.226 309.37235 309.37235 23631.474 23631.474 -682.43789 -682.43789 40000 -8536.5428 -8536.5428 -8615.7843 -8615.7843 306.67267 306.67267 23632.079 23632.079 -1128.2313 -1128.2313 Loop time of 50.4479 on 1 procs for 1000 steps with 2000 atoms Performance: 1.713 ns/day, 14.013 hours/ns, 19.822 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 50.338 | 50.338 | 50.338 | 0.0 | 99.78 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.018 | 0.018 | 0.018 | 0.0 | 0.04 Output | 2.7895e-05 | 2.7895e-05 | 2.7895e-05 | 0.0 | 0.00 Modify | 0.082597 | 0.082597 | 0.082597 | 0.0 | 0.16 Other | | 0.009399 | | | 0.02 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2941 ave 2941 max 2941 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 116028 ave 116028 max 116028 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 116028 Ave neighs/atom = 58.014 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 312.975457012317, Press = -0.936520873660804 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 3.576 | 3.576 | 3.576 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 40000 -8536.5428 -8536.5428 -8615.7843 -8615.7843 306.67267 306.67267 23632.079 23632.079 -1128.2313 -1128.2313 41000 -8534.5495 -8534.5495 -8616.0836 -8616.0836 315.54528 315.54528 23626.016 23626.016 -824.70671 -824.70671 Loop time of 50.2949 on 1 procs for 1000 steps with 2000 atoms Performance: 1.718 ns/day, 13.971 hours/ns, 19.883 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 50.185 | 50.185 | 50.185 | 0.0 | 99.78 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.01782 | 0.01782 | 0.01782 | 0.0 | 0.04 Output | 2.8133e-05 | 2.8133e-05 | 2.8133e-05 | 0.0 | 0.00 Modify | 0.082928 | 0.082928 | 0.082928 | 0.0 | 0.16 Other | | 0.00934 | | | 0.02 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2941 ave 2941 max 2941 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 116020 ave 116020 max 116020 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 116020 Ave neighs/atom = 58.01 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 312.98589009901, Press = -0.599019448958557 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 3.576 | 3.576 | 3.576 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 41000 -8534.5495 -8534.5495 -8616.0836 -8616.0836 315.54528 315.54528 23626.016 23626.016 -824.70671 -824.70671 42000 -8533.6889 -8533.6889 -8613.9617 -8613.9617 310.66398 310.66398 23622.136 23622.136 -208.53475 -208.53475 Loop time of 50.4841 on 1 procs for 1000 steps with 2000 atoms Performance: 1.711 ns/day, 14.023 hours/ns, 19.808 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 50.374 | 50.374 | 50.374 | 0.0 | 99.78 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.01784 | 0.01784 | 0.01784 | 0.0 | 0.04 Output | 2.1935e-05 | 2.1935e-05 | 2.1935e-05 | 0.0 | 0.00 Modify | 0.082339 | 0.082339 | 0.082339 | 0.0 | 0.16 Other | | 0.009378 | | | 0.02 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2941 ave 2941 max 2941 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 116014 ave 116014 max 116014 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 116014 Ave neighs/atom = 58.007 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 312.965539817858, Press = -0.421556767080672 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 3.576 | 3.576 | 3.576 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 42000 -8533.6889 -8533.6889 -8613.9617 -8613.9617 310.66398 310.66398 23622.136 23622.136 -208.53475 -208.53475 43000 -8535.9312 -8535.9312 -8615.595 -8615.595 308.30729 308.30729 23623.525 23623.525 -404.66072 -404.66072 Loop time of 51.0685 on 1 procs for 1000 steps with 2000 atoms Performance: 1.692 ns/day, 14.186 hours/ns, 19.582 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 50.959 | 50.959 | 50.959 | 0.0 | 99.79 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.017999 | 0.017999 | 0.017999 | 0.0 | 0.04 Output | 2.9087e-05 | 2.9087e-05 | 2.9087e-05 | 0.0 | 0.00 Modify | 0.082155 | 0.082155 | 0.082155 | 0.0 | 0.16 Other | | 0.009337 | | | 0.02 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2941 ave 2941 max 2941 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 116026 ave 116026 max 116026 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 116026 Ave neighs/atom = 58.013 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 312.982348737927, Press = -0.577258888364093 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 3.576 | 3.576 | 3.576 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 43000 -8535.9312 -8535.9312 -8615.595 -8615.595 308.30729 308.30729 23623.525 23623.525 -404.66072 -404.66072 44000 -8532.3114 -8532.3114 -8614.0931 -8614.0931 316.50382 316.50382 23619.927 23619.927 -34.918083 -34.918083 Loop time of 50.8149 on 1 procs for 1000 steps with 2000 atoms Performance: 1.700 ns/day, 14.115 hours/ns, 19.679 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 50.705 | 50.705 | 50.705 | 0.0 | 99.78 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.017913 | 0.017913 | 0.017913 | 0.0 | 0.04 Output | 2.8133e-05 | 2.8133e-05 | 2.8133e-05 | 0.0 | 0.00 Modify | 0.082658 | 0.082658 | 0.082658 | 0.0 | 0.16 Other | | 0.009439 | | | 0.02 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2941 ave 2941 max 2941 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 116014 ave 116014 max 116014 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 116014 Ave neighs/atom = 58.007 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 313.066624641552, Press = -0.904455153631371 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 3.576 | 3.576 | 3.576 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 44000 -8532.3114 -8532.3114 -8614.0931 -8614.0931 316.50382 316.50382 23619.927 23619.927 -34.918083 -34.918083 45000 -8535.1235 -8535.1235 -8614.2338 -8614.2338 306.16515 306.16515 23631.613 23631.613 -867.35741 -867.35741 Loop time of 50.9543 on 1 procs for 1000 steps with 2000 atoms Performance: 1.696 ns/day, 14.154 hours/ns, 19.625 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 50.845 | 50.845 | 50.845 | 0.0 | 99.78 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.018029 | 0.018029 | 0.018029 | 0.0 | 0.04 Output | 3.0041e-05 | 3.0041e-05 | 3.0041e-05 | 0.0 | 0.00 Modify | 0.082308 | 0.082308 | 0.082308 | 0.0 | 0.16 Other | | 0.009374 | | | 0.02 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2941 ave 2941 max 2941 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 116022 ave 116022 max 116022 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 116022 Ave neighs/atom = 58.011 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 313.115344552767, Press = -1.0437259010738 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 3.576 | 3.576 | 3.576 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 45000 -8535.1235 -8535.1235 -8614.2338 -8614.2338 306.16515 306.16515 23631.613 23631.613 -867.35741 -867.35741 46000 -8536.3079 -8536.3079 -8617.5899 -8617.5899 314.56967 314.56967 23633.425 23633.425 -1297.1275 -1297.1275 Loop time of 51.1459 on 1 procs for 1000 steps with 2000 atoms Performance: 1.689 ns/day, 14.207 hours/ns, 19.552 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 51.036 | 51.036 | 51.036 | 0.0 | 99.78 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.018037 | 0.018037 | 0.018037 | 0.0 | 0.04 Output | 2.6941e-05 | 2.6941e-05 | 2.6941e-05 | 0.0 | 0.00 Modify | 0.082752 | 0.082752 | 0.082752 | 0.0 | 0.16 Other | | 0.009386 | | | 0.02 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2941 ave 2941 max 2941 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 116020 ave 116020 max 116020 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 116020 Ave neighs/atom = 58.01 Neighbor list builds = 0 Dangerous builds = 0 if "${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_T313.15.out" else "print 'not_converged' file output/vol_T313.15.out" print '${V}' file output/vol_T313.15.out 23617.020251178 print "LAMMPS calculation completed" LAMMPS calculation completed quit 0