# 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 ${neigh_skin} bin neighbor 2 bin # create a supercell with cubic lattice (fcc, bcc, sc, or diamond) # using 10*10*10 conventional (orthogonal) unit cells variable latticeconst_converted equal 5.253563612699509*${_u_distance} variable latticeconst_converted equal 5.253563612699509*1 lattice fcc ${latticeconst_converted} lattice fcc 5.25356361269951 Lattice spacing in x,y,z = 5.25356 5.25356 5.25356 region simbox block 0 10 0 10 0 10 units lattice create_box 1 simbox Created orthogonal box = (0 0 0) to (52.5356 52.5356 52.5356) 1 by 1 by 1 MPI processor grid create_atoms 1 box Created 4000 atoms create_atoms CPU = 0.00104284 secs variable mass_converted equal 39.948*${_u_mass} variable mass_converted equal 39.948*1 kim_interactions Ar #=== BEGIN kim_interactions ================================== pair_style kim Morse_Shifted_Jelinek_1972_Ar__MO_831902330215_004 pair_coeff * * Ar #=== END kim_interactions ==================================== mass 1 ${mass_converted} mass 1 39.948 # initial volume variable v equal vol # assign formula variable V0 equal ${v} # evaluate initial value variable V0 equal 144997.99128488 variable V0_metal equal ${V0}/(${_u_distance}*${_u_distance}*${_u_distance}) variable V0_metal equal 144997.99128488/(${_u_distance}*${_u_distance}*${_u_distance}) variable V0_metal equal 144997.99128488/(1*${_u_distance}*${_u_distance}) variable V0_metal equal 144997.99128488/(1*1*${_u_distance}) variable V0_metal equal 144997.99128488/(1*1*1) variable V0_metal_times1000 equal ${V0_metal}*1000 variable V0_metal_times1000 equal 144997.99128488*1000 print "Initial system volume: ${V0_metal} Angstroms^3" Initial system volume: 144997.99128488 Angstroms^3 # set the time step to 0.001 picoseconds variable timestep_converted equal 0.001*${_u_time} variable timestep_converted equal 0.001*1 timestep ${timestep_converted} timestep 0.001 variable temp_converted equal 333.15*${_u_temperature} variable temp_converted equal 333.15*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 333.15 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 333.15 ${temp_converted} ${Tdamp_converted} iso ${press_converted} ${press_converted} ${Pdamp_converted} fix ensemble all npt temp 333.15 333.15 ${Tdamp_converted} iso ${press_converted} ${press_converted} ${Pdamp_converted} fix ensemble all npt temp 333.15 333.15 0.1 iso ${press_converted} ${press_converted} ${Pdamp_converted} fix ensemble all npt temp 333.15 333.15 0.1 iso 0 ${press_converted} ${Pdamp_converted} fix ensemble all npt temp 333.15 333.15 0.1 iso 0 0 ${Pdamp_converted} fix ensemble all npt temp 333.15 333.15 0.1 iso 0 0 1 # compute the time averages of pressure, temperature, and volume, respectively # ignore the first 5000 timesteps variable etotal_metal equal etotal/${_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 "333.15 - 0.2" variable T_up equal "333.15 + 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 = 10.15 ghost atom cutoff = 10.15 binsize = 5.075, bins = 11 11 11 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 10.15 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Per MPI rank memory allocation (min/avg/max) = 5.37 | 5.37 | 5.37 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 0 -199.00363 -199.00363 -371.21264 -371.21264 333.15 333.15 144997.99 144997.99 1268.5656 1268.5656 1000 -28.129228 -28.129228 -190.53603 -190.53603 314.18697 314.18697 199647.31 199647.31 2031.4709 2031.4709 Loop time of 17.6752 on 1 procs for 1000 steps with 4000 atoms Performance: 4.888 ns/day, 4.910 hours/ns, 56.577 timesteps/s 66.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 16.77 | 16.77 | 16.77 | 0.0 | 94.88 Neigh | 0.47377 | 0.47377 | 0.47377 | 0.0 | 2.68 Comm | 0.1088 | 0.1088 | 0.1088 | 0.0 | 0.62 Output | 5.2214e-05 | 5.2214e-05 | 5.2214e-05 | 0.0 | 0.00 Modify | 0.28669 | 0.28669 | 0.28669 | 0.0 | 1.62 Other | | 0.03608 | | | 0.20 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5849 ave 5849 max 5849 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: 351446 ave 351446 max 351446 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 351446 Ave neighs/atom = 87.8615 Neighbor list builds = 15 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 = ${P}" flag: Temp = 0, Press = 0 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.374 | 5.374 | 5.374 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 1000 -28.129228 -28.129228 -190.53603 -190.53603 314.18697 314.18697 199647.31 199647.31 2031.4709 2031.4709 2000 25.633729 25.633729 -144.25856 -144.25856 328.66816 328.66816 262619.73 262619.73 1006.5648 1006.5648 Loop time of 13.4369 on 1 procs for 1000 steps with 4000 atoms Performance: 6.430 ns/day, 3.732 hours/ns, 74.422 timesteps/s 67.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 12.451 | 12.451 | 12.451 | 0.0 | 92.66 Neigh | 0.42357 | 0.42357 | 0.42357 | 0.0 | 3.15 Comm | 0.095744 | 0.095744 | 0.095744 | 0.0 | 0.71 Output | 5.6982e-05 | 5.6982e-05 | 5.6982e-05 | 0.0 | 0.00 Modify | 0.43957 | 0.43957 | 0.43957 | 0.0 | 3.27 Other | | 0.02707 | | | 0.20 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5251 ave 5251 max 5251 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 266188 ave 266188 max 266188 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 266188 Ave neighs/atom = 66.547 Neighbor list builds = 17 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 0, Press = 0 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.377 | 5.377 | 5.377 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 2000 25.633729 25.633729 -144.25856 -144.25856 328.66816 328.66816 262619.73 262619.73 1006.5648 1006.5648 3000 53.383264 53.383264 -116.9458 -116.9458 329.51312 329.51312 325185.93 325185.93 661.44957 661.44957 Loop time of 14.492 on 1 procs for 1000 steps with 4000 atoms Performance: 5.962 ns/day, 4.026 hours/ns, 69.004 timesteps/s 48.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 13.475 | 13.475 | 13.475 | 0.0 | 92.98 Neigh | 0.49053 | 0.49053 | 0.49053 | 0.0 | 3.38 Comm | 0.078892 | 0.078892 | 0.078892 | 0.0 | 0.54 Output | 6.3181e-05 | 6.3181e-05 | 6.3181e-05 | 0.0 | 0.00 Modify | 0.40712 | 0.40712 | 0.40712 | 0.0 | 2.81 Other | | 0.04009 | | | 0.28 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4810 ave 4810 max 4810 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 213248 ave 213248 max 213248 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 213248 Ave neighs/atom = 53.312 Neighbor list builds = 17 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 0, Press = 0 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.381 | 5.381 | 5.381 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 3000 53.383264 53.383264 -116.9458 -116.9458 329.51312 329.51312 325185.93 325185.93 661.44957 661.44957 4000 71.64682 71.64682 -97.367924 -97.367924 326.97048 326.97048 393044.07 393044.07 452.74094 452.74094 Loop time of 7.21071 on 1 procs for 1000 steps with 4000 atoms Performance: 11.982 ns/day, 2.003 hours/ns, 138.683 timesteps/s 85.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 6.6099 | 6.6099 | 6.6099 | 0.0 | 91.67 Neigh | 0.23205 | 0.23205 | 0.23205 | 0.0 | 3.22 Comm | 0.059813 | 0.059813 | 0.059813 | 0.0 | 0.83 Output | 6.1035e-05 | 6.1035e-05 | 6.1035e-05 | 0.0 | 0.00 Modify | 0.28626 | 0.28626 | 0.28626 | 0.0 | 3.97 Other | | 0.02266 | | | 0.31 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4540 ave 4540 max 4540 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 178036 ave 178036 max 178036 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 178036 Ave neighs/atom = 44.509 Neighbor list builds = 16 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 0, Press = 0 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.385 | 5.385 | 5.385 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 4000 71.64682 71.64682 -97.367924 -97.367924 326.97048 326.97048 393044.07 393044.07 452.74094 452.74094 5000 91.378546 91.378546 -82.323245 -82.323245 336.03789 336.03789 470242.55 470242.55 367.49249 367.49249 Loop time of 6.18659 on 1 procs for 1000 steps with 4000 atoms Performance: 13.966 ns/day, 1.718 hours/ns, 161.640 timesteps/s 81.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 5.5542 | 5.5542 | 5.5542 | 0.0 | 89.78 Neigh | 0.23067 | 0.23067 | 0.23067 | 0.0 | 3.73 Comm | 0.060956 | 0.060956 | 0.060956 | 0.0 | 0.99 Output | 4.8876e-05 | 4.8876e-05 | 4.8876e-05 | 0.0 | 0.00 Modify | 0.31634 | 0.31634 | 0.31634 | 0.0 | 5.11 Other | | 0.0244 | | | 0.39 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4200 ave 4200 max 4200 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 148342 ave 148342 max 148342 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 148342 Ave neighs/atom = 37.0855 Neighbor list builds = 16 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 337.119693257431, Press = 369.504191859495 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.39 | 5.39 | 5.39 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 5000 91.378546 91.378546 -82.323245 -82.323245 336.03789 336.03789 470242.55 470242.55 367.49249 367.49249 6000 101.81718 101.81718 -70.475829 -70.475829 333.31251 333.31251 558368.11 558368.11 311.23657 311.23657 Loop time of 6.70099 on 1 procs for 1000 steps with 4000 atoms Performance: 12.894 ns/day, 1.861 hours/ns, 149.232 timesteps/s 66.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 5.9856 | 5.9856 | 5.9856 | 0.0 | 89.32 Neigh | 0.28041 | 0.28041 | 0.28041 | 0.0 | 4.18 Comm | 0.041376 | 0.041376 | 0.041376 | 0.0 | 0.62 Output | 4.8161e-05 | 4.8161e-05 | 4.8161e-05 | 0.0 | 0.00 Modify | 0.37171 | 0.37171 | 0.37171 | 0.0 | 5.55 Other | | 0.02186 | | | 0.33 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3913 ave 3913 max 3913 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 125506 ave 125506 max 125506 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 125506 Ave neighs/atom = 31.3765 Neighbor list builds = 16 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 333.435023746153, Press = 342.789956037234 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.395 | 5.395 | 5.395 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 6000 101.81718 101.81718 -70.475829 -70.475829 333.31251 333.31251 558368.11 558368.11 311.23657 311.23657 7000 110.69821 110.69821 -60.484844 -60.484844 331.16522 331.16522 661915.1 661915.1 243.69379 243.69379 Loop time of 4.51385 on 1 procs for 1000 steps with 4000 atoms Performance: 19.141 ns/day, 1.254 hours/ns, 221.540 timesteps/s 79.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.0397 | 4.0397 | 4.0397 | 0.0 | 89.50 Neigh | 0.16717 | 0.16717 | 0.16717 | 0.0 | 3.70 Comm | 0.037153 | 0.037153 | 0.037153 | 0.0 | 0.82 Output | 3.7909e-05 | 3.7909e-05 | 3.7909e-05 | 0.0 | 0.00 Modify | 0.24886 | 0.24886 | 0.24886 | 0.0 | 5.51 Other | | 0.02094 | | | 0.46 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3652 ave 3652 max 3652 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 106488 ave 106488 max 106488 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 106488 Ave neighs/atom = 26.622 Neighbor list builds = 16 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 333.259078304659, Press = 315.181762903451 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.401 | 5.401 | 5.401 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 7000 110.69821 110.69821 -60.484844 -60.484844 331.16522 331.16522 661915.1 661915.1 243.69379 243.69379 8000 119.65916 119.65916 -50.565656 -50.565656 329.31144 329.31144 782616.31 782616.31 212.821 212.821 Loop time of 3.78893 on 1 procs for 1000 steps with 4000 atoms Performance: 22.803 ns/day, 1.052 hours/ns, 263.926 timesteps/s 90.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.2607 | 3.2607 | 3.2607 | 0.0 | 86.06 Neigh | 0.18203 | 0.18203 | 0.18203 | 0.0 | 4.80 Comm | 0.037426 | 0.037426 | 0.037426 | 0.0 | 0.99 Output | 3.7193e-05 | 3.7193e-05 | 3.7193e-05 | 0.0 | 0.00 Modify | 0.2876 | 0.2876 | 0.2876 | 0.0 | 7.59 Other | | 0.02116 | | | 0.56 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3386 ave 3386 max 3386 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 90016 ave 90016 max 90016 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 90016 Ave neighs/atom = 22.504 Neighbor list builds = 17 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 333.175688523786, Press = 289.903728705224 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.408 | 5.408 | 5.408 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 8000 119.65916 119.65916 -50.565656 -50.565656 329.31144 329.31144 782616.31 782616.31 212.821 212.821 9000 126.55001 126.55001 -43.839224 -43.839224 329.62953 329.62953 922442.43 922442.43 185.56239 185.56239 Loop time of 3.83437 on 1 procs for 1000 steps with 4000 atoms Performance: 22.533 ns/day, 1.065 hours/ns, 260.799 timesteps/s 80.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.298 | 3.298 | 3.298 | 0.0 | 86.01 Neigh | 0.19905 | 0.19905 | 0.19905 | 0.0 | 5.19 Comm | 0.04877 | 0.04877 | 0.04877 | 0.0 | 1.27 Output | 4.6015e-05 | 4.6015e-05 | 4.6015e-05 | 0.0 | 0.00 Modify | 0.26685 | 0.26685 | 0.26685 | 0.0 | 6.96 Other | | 0.02163 | | | 0.56 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3147 ave 3147 max 3147 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 77012 ave 77012 max 77012 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 77012 Ave neighs/atom = 19.253 Neighbor list builds = 17 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 333.083096596946, Press = 267.244999973254 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.414 | 5.414 | 5.414 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 9000 126.55001 126.55001 -43.839224 -43.839224 329.62953 329.62953 922442.43 922442.43 185.56239 185.56239 10000 134.26245 134.26245 -37.308695 -37.308695 331.91601 331.91601 1091421.8 1091421.8 159.04946 159.04946 Loop time of 4.41175 on 1 procs for 1000 steps with 4000 atoms Performance: 19.584 ns/day, 1.225 hours/ns, 226.667 timesteps/s 59.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.7249 | 3.7249 | 3.7249 | 0.0 | 84.43 Neigh | 0.19757 | 0.19757 | 0.19757 | 0.0 | 4.48 Comm | 0.050038 | 0.050038 | 0.050038 | 0.0 | 1.13 Output | 7.6056e-05 | 7.6056e-05 | 7.6056e-05 | 0.0 | 0.00 Modify | 0.38765 | 0.38765 | 0.38765 | 0.0 | 8.79 Other | | 0.05149 | | | 1.17 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2981 ave 2981 max 2981 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 65460 ave 65460 max 65460 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 65460 Ave neighs/atom = 16.365 Neighbor list builds = 18 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 332.967170631243, Press = 249.013746432469 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.422 | 5.422 | 5.422 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 10000 134.26245 134.26245 -37.308695 -37.308695 331.91601 331.91601 1091421.8 1091421.8 159.04946 159.04946 11000 138.69677 138.69677 -32.497924 -32.497924 331.18775 331.18775 1288334.2 1288334.2 131.70476 131.70476 Loop time of 2.91559 on 1 procs for 1000 steps with 4000 atoms Performance: 29.634 ns/day, 0.810 hours/ns, 342.984 timesteps/s 80.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.4777 | 2.4777 | 2.4777 | 0.0 | 84.98 Neigh | 0.13764 | 0.13764 | 0.13764 | 0.0 | 4.72 Comm | 0.031516 | 0.031516 | 0.031516 | 0.0 | 1.08 Output | 3.8147e-05 | 3.8147e-05 | 3.8147e-05 | 0.0 | 0.00 Modify | 0.24881 | 0.24881 | 0.24881 | 0.0 | 8.53 Other | | 0.01992 | | | 0.68 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2856 ave 2856 max 2856 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 55464 ave 55464 max 55464 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 55464 Ave neighs/atom = 13.866 Neighbor list builds = 17 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 333.096581140421, Press = 231.983648002815 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.43 | 5.43 | 5.43 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 11000 138.69677 138.69677 -32.497924 -32.497924 331.18775 331.18775 1288334.2 1288334.2 131.70476 131.70476 12000 143.28435 143.28435 -26.937174 -26.937174 329.30508 329.30508 1521460.4 1521460.4 110.72273 110.72273 Loop time of 2.1648 on 1 procs for 1000 steps with 4000 atoms Performance: 39.911 ns/day, 0.601 hours/ns, 461.936 timesteps/s 98.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.7419 | 1.7419 | 1.7419 | 0.0 | 80.47 Neigh | 0.12463 | 0.12463 | 0.12463 | 0.0 | 5.76 Comm | 0.030651 | 0.030651 | 0.030651 | 0.0 | 1.42 Output | 3.7193e-05 | 3.7193e-05 | 3.7193e-05 | 0.0 | 0.00 Modify | 0.24738 | 0.24738 | 0.24738 | 0.0 | 11.43 Other | | 0.02017 | | | 0.93 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2665 ave 2665 max 2665 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 46482 ave 46482 max 46482 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 46482 Ave neighs/atom = 11.6205 Neighbor list builds = 18 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 333.152495506195, Press = 216.880934733094 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.439 | 5.439 | 5.439 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 12000 143.28435 143.28435 -26.937174 -26.937174 329.30508 329.30508 1521460.4 1521460.4 110.72273 110.72273 13000 148.46056 148.46056 -22.81726 -22.81726 331.34855 331.34855 1793662.5 1793662.5 98.153099 98.153099 Loop time of 2.28701 on 1 procs for 1000 steps with 4000 atoms Performance: 37.779 ns/day, 0.635 hours/ns, 437.253 timesteps/s 83.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.8335 | 1.8335 | 1.8335 | 0.0 | 80.17 Neigh | 0.13098 | 0.13098 | 0.13098 | 0.0 | 5.73 Comm | 0.042344 | 0.042344 | 0.042344 | 0.0 | 1.85 Output | 4.7207e-05 | 4.7207e-05 | 4.7207e-05 | 0.0 | 0.00 Modify | 0.26043 | 0.26043 | 0.26043 | 0.0 | 11.39 Other | | 0.01975 | | | 0.86 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2497 ave 2497 max 2497 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 39718 ave 39718 max 39718 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 39718 Ave neighs/atom = 9.9295 Neighbor list builds = 19 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 332.95795149886, Press = 203.037348479708 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.448 | 5.448 | 5.448 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 13000 148.46056 148.46056 -22.81726 -22.81726 331.34855 331.34855 1793662.5 1793662.5 98.153099 98.153099 14000 151.85307 151.85307 -19.728856 -19.728856 331.93687 331.93687 2116914.1 2116914.1 81.788813 81.788813 Loop time of 2.16645 on 1 procs for 1000 steps with 4000 atoms Performance: 39.881 ns/day, 0.602 hours/ns, 461.584 timesteps/s 76.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.6805 | 1.6805 | 1.6805 | 0.0 | 77.57 Neigh | 0.10031 | 0.10031 | 0.10031 | 0.0 | 4.63 Comm | 0.027371 | 0.027371 | 0.027371 | 0.0 | 1.26 Output | 5.0783e-05 | 5.0783e-05 | 5.0783e-05 | 0.0 | 0.00 Modify | 0.32056 | 0.32056 | 0.32056 | 0.0 | 14.80 Other | | 0.03762 | | | 1.74 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2339 ave 2339 max 2339 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 33888 ave 33888 max 33888 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 33888 Ave neighs/atom = 8.472 Neighbor list builds = 20 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 332.755923087774, Press = 190.656399567435 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.468 | 5.468 | 5.468 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 14000 151.85307 151.85307 -19.728856 -19.728856 331.93687 331.93687 2116914.1 2116914.1 81.788813 81.788813 15000 153.28281 153.28281 -16.873906 -16.873906 329.1797 329.1797 2498773.2 2498773.2 70.022541 70.022541 Loop time of 1.96517 on 1 procs for 1000 steps with 4000 atoms Performance: 43.966 ns/day, 0.546 hours/ns, 508.862 timesteps/s 84.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.5103 | 1.5103 | 1.5103 | 0.0 | 76.85 Neigh | 0.10013 | 0.10013 | 0.10013 | 0.0 | 5.10 Comm | 0.027471 | 0.027471 | 0.027471 | 0.0 | 1.40 Output | 4.5776e-05 | 4.5776e-05 | 4.5776e-05 | 0.0 | 0.00 Modify | 0.30689 | 0.30689 | 0.30689 | 0.0 | 15.62 Other | | 0.02037 | | | 1.04 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2141 ave 2141 max 2141 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 28668 ave 28668 max 28668 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 28668 Ave neighs/atom = 7.167 Neighbor list builds = 22 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 332.866199650672, Press = 179.41935089185 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.48 | 5.48 | 5.48 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 15000 153.28281 153.28281 -16.873906 -16.873906 329.1797 329.1797 2498773.2 2498773.2 70.022541 70.022541 16000 157.68583 157.68583 -14.056044 -14.056044 332.24629 332.24629 2944009.1 2944009.1 60.257668 60.257668 Loop time of 1.84789 on 1 procs for 1000 steps with 4000 atoms Performance: 46.756 ns/day, 0.513 hours/ns, 541.158 timesteps/s 78.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.3653 | 1.3653 | 1.3653 | 0.0 | 73.88 Neigh | 0.093317 | 0.093317 | 0.093317 | 0.0 | 5.05 Comm | 0.027156 | 0.027156 | 0.027156 | 0.0 | 1.47 Output | 3.7909e-05 | 3.7909e-05 | 3.7909e-05 | 0.0 | 0.00 Modify | 0.33223 | 0.33223 | 0.33223 | 0.0 | 17.98 Other | | 0.02989 | | | 1.62 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2007 ave 2007 max 2007 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 24796 ave 24796 max 24796 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 24796 Ave neighs/atom = 6.199 Neighbor list builds = 23 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 332.773247273069, Press = 169.098547540475 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.505 | 5.505 | 5.505 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 16000 157.68583 157.68583 -14.056044 -14.056044 332.24629 332.24629 2944009.1 2944009.1 60.257668 60.257668 17000 159.06524 159.06524 -12.281478 -12.281478 331.48185 331.48185 3474590.5 3474590.5 51.111779 51.111779 Loop time of 1.51319 on 1 procs for 1000 steps with 4000 atoms Performance: 57.098 ns/day, 0.420 hours/ns, 660.858 timesteps/s 89.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0962 | 1.0962 | 1.0962 | 0.0 | 72.44 Neigh | 0.08568 | 0.08568 | 0.08568 | 0.0 | 5.66 Comm | 0.023967 | 0.023967 | 0.023967 | 0.0 | 1.58 Output | 3.7909e-05 | 3.7909e-05 | 3.7909e-05 | 0.0 | 0.00 Modify | 0.27535 | 0.27535 | 0.27535 | 0.0 | 18.20 Other | | 0.03193 | | | 2.11 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 1861 ave 1861 max 1861 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 20988 ave 20988 max 20988 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 20988 Ave neighs/atom = 5.247 Neighbor list builds = 23 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 332.681433327899, Press = 159.761532106663 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.518 | 5.518 | 5.518 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 17000 159.06524 159.06524 -12.281478 -12.281478 331.48185 331.48185 3474590.5 3474590.5 51.111779 51.111779 18000 161.01475 161.01475 -10.354826 -10.354826 331.52607 331.52607 4096594.2 4096594.2 43.51881 43.51881 Loop time of 1.46221 on 1 procs for 1000 steps with 4000 atoms Performance: 59.089 ns/day, 0.406 hours/ns, 683.896 timesteps/s 86.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0628 | 1.0628 | 1.0628 | 0.0 | 72.69 Neigh | 0.075528 | 0.075528 | 0.075528 | 0.0 | 5.17 Comm | 0.022916 | 0.022916 | 0.022916 | 0.0 | 1.57 Output | 5.9843e-05 | 5.9843e-05 | 5.9843e-05 | 0.0 | 0.00 Modify | 0.28125 | 0.28125 | 0.28125 | 0.0 | 19.23 Other | | 0.01963 | | | 1.34 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 1765 ave 1765 max 1765 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 17698 ave 17698 max 17698 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 17698 Ave neighs/atom = 4.4245 Neighbor list builds = 21 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 332.576305087468, Press = 151.194863211367 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.548 | 5.548 | 5.548 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 18000 161.01475 161.01475 -10.354826 -10.354826 331.52607 331.52607 4096594.2 4096594.2 43.51881 43.51881 19000 162.64284 162.64284 -7.6912024 -7.6912024 329.52275 329.52275 4828500.7 4828500.7 37.926531 37.926531 Loop time of 1.25579 on 1 procs for 1000 steps with 4000 atoms Performance: 68.801 ns/day, 0.349 hours/ns, 796.310 timesteps/s 89.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.82476 | 0.82476 | 0.82476 | 0.0 | 65.68 Neigh | 0.078722 | 0.078722 | 0.078722 | 0.0 | 6.27 Comm | 0.021457 | 0.021457 | 0.021457 | 0.0 | 1.71 Output | 5.1022e-05 | 5.1022e-05 | 5.1022e-05 | 0.0 | 0.00 Modify | 0.31226 | 0.31226 | 0.31226 | 0.0 | 24.87 Other | | 0.01854 | | | 1.48 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 1635 ave 1635 max 1635 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 14872 ave 14872 max 14872 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14872 Ave neighs/atom = 3.718 Neighbor list builds = 22 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 332.475018152229, Press = 143.339392848678 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.581 | 5.581 | 5.581 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 19000 162.64284 162.64284 -7.6912024 -7.6912024 329.52275 329.52275 4828500.7 4828500.7 37.926531 37.926531 20000 164.64885 164.64885 -7.3078995 -7.3078995 332.66198 332.66198 5691056.5 5691056.5 31.749133 31.749133 Loop time of 1.03667 on 1 procs for 1000 steps with 4000 atoms Performance: 83.343 ns/day, 0.288 hours/ns, 964.623 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.70262 | 0.70262 | 0.70262 | 0.0 | 67.78 Neigh | 0.064658 | 0.064658 | 0.064658 | 0.0 | 6.24 Comm | 0.020475 | 0.020475 | 0.020475 | 0.0 | 1.98 Output | 3.7909e-05 | 3.7909e-05 | 3.7909e-05 | 0.0 | 0.00 Modify | 0.23093 | 0.23093 | 0.23093 | 0.0 | 22.28 Other | | 0.01795 | | | 1.73 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 1596 ave 1596 max 1596 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 12740 ave 12740 max 12740 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 12740 Ave neighs/atom = 3.185 Neighbor list builds = 23 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 332.550675163069, Press = 136.125723602214 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.618 | 5.618 | 5.618 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 20000 164.64885 164.64885 -7.3078995 -7.3078995 332.66198 332.66198 5691056.5 5691056.5 31.749133 31.749133 21000 164.7317 164.7317 -6.427928 -6.427928 331.11991 331.11991 6704569.5 6704569.5 27.04556 27.04556 Loop time of 1.07898 on 1 procs for 1000 steps with 4000 atoms Performance: 80.075 ns/day, 0.300 hours/ns, 926.799 timesteps/s 84.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.74037 | 0.74037 | 0.74037 | 0.0 | 68.62 Neigh | 0.057413 | 0.057413 | 0.057413 | 0.0 | 5.32 Comm | 0.031463 | 0.031463 | 0.031463 | 0.0 | 2.92 Output | 5.0068e-05 | 5.0068e-05 | 5.0068e-05 | 0.0 | 0.00 Modify | 0.23317 | 0.23317 | 0.23317 | 0.0 | 21.61 Other | | 0.01652 | | | 1.53 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 1491 ave 1491 max 1491 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 10834 ave 10834 max 10834 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 10834 Ave neighs/atom = 2.7085 Neighbor list builds = 23 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 332.603599762425, Press = 129.487705385041 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.658 | 5.658 | 5.658 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 21000 164.7317 164.7317 -6.427928 -6.427928 331.11991 331.11991 6704569.5 6704569.5 27.04556 27.04556 22000 167.48187 167.48187 -5.5068701 -5.5068701 334.65845 334.65845 7902212 7902212 23.070018 23.070018 Loop time of 1.80278 on 1 procs for 1000 steps with 4000 atoms Performance: 47.926 ns/day, 0.501 hours/ns, 554.698 timesteps/s 51.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.215 | 1.215 | 1.215 | 0.0 | 67.40 Neigh | 0.095113 | 0.095113 | 0.095113 | 0.0 | 5.28 Comm | 0.044913 | 0.044913 | 0.044913 | 0.0 | 2.49 Output | 3.6955e-05 | 3.6955e-05 | 3.6955e-05 | 0.0 | 0.00 Modify | 0.4298 | 0.4298 | 0.4298 | 0.0 | 23.84 Other | | 0.01791 | | | 0.99 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 1416 ave 1416 max 1416 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 9106 ave 9106 max 9106 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 9106 Ave neighs/atom = 2.2765 Neighbor list builds = 24 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 332.628342684357, Press = 123.382079691916 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.702 | 5.702 | 5.702 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 22000 167.48187 167.48187 -5.5068701 -5.5068701 334.65845 334.65845 7902212 7902212 23.070018 23.070018 23000 168.83346 168.83346 -4.6999108 -4.6999108 335.71208 335.71208 9307061.4 9307061.4 19.90635 19.90635 Loop time of 1.20197 on 1 procs for 1000 steps with 4000 atoms Performance: 71.882 ns/day, 0.334 hours/ns, 831.970 timesteps/s 75.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.76241 | 0.76241 | 0.76241 | 0.0 | 63.43 Neigh | 0.086468 | 0.086468 | 0.086468 | 0.0 | 7.19 Comm | 0.018749 | 0.018749 | 0.018749 | 0.0 | 1.56 Output | 4.6968e-05 | 4.6968e-05 | 4.6968e-05 | 0.0 | 0.00 Modify | 0.30276 | 0.30276 | 0.30276 | 0.0 | 25.19 Other | | 0.03153 | | | 2.62 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 1313 ave 1313 max 1313 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 7912 ave 7912 max 7912 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 7912 Ave neighs/atom = 1.978 Neighbor list builds = 25 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 332.609417899888, Press = 117.739709348809 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.751 | 5.751 | 5.751 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 23000 168.83346 168.83346 -4.6999108 -4.6999108 335.71208 335.71208 9307061.4 9307061.4 19.90635 19.90635 24000 166.54564 166.54564 -4.2031616 -4.2031616 330.32514 330.32514 10958543 10958543 16.167243 16.167243 Loop time of 1.1157 on 1 procs for 1000 steps with 4000 atoms Performance: 77.440 ns/day, 0.310 hours/ns, 896.296 timesteps/s 77.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.69649 | 0.69649 | 0.69649 | 0.0 | 62.43 Neigh | 0.083828 | 0.083828 | 0.083828 | 0.0 | 7.51 Comm | 0.018824 | 0.018824 | 0.018824 | 0.0 | 1.69 Output | 3.7909e-05 | 3.7909e-05 | 3.7909e-05 | 0.0 | 0.00 Modify | 0.29818 | 0.29818 | 0.29818 | 0.0 | 26.73 Other | | 0.01834 | | | 1.64 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 1208 ave 1208 max 1208 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 6620 ave 6620 max 6620 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 6620 Ave neighs/atom = 1.655 Neighbor list builds = 26 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 332.642492904403, Press = 112.521097784267 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.804 | 5.804 | 5.804 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 24000 166.54564 166.54564 -4.2031616 -4.2031616 330.32514 330.32514 10958543 10958543 16.167243 16.167243 25000 167.77966 167.77966 -3.1740656 -3.1740656 330.72157 330.72157 12896042 12896042 14.084379 14.084379 Loop time of 0.981462 on 1 procs for 1000 steps with 4000 atoms Performance: 88.032 ns/day, 0.273 hours/ns, 1018.888 timesteps/s 87.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.58846 | 0.58846 | 0.58846 | 0.0 | 59.96 Neigh | 0.07614 | 0.07614 | 0.07614 | 0.0 | 7.76 Comm | 0.01701 | 0.01701 | 0.01701 | 0.0 | 1.73 Output | 3.7909e-05 | 3.7909e-05 | 3.7909e-05 | 0.0 | 0.00 Modify | 0.28117 | 0.28117 | 0.28117 | 0.0 | 28.65 Other | | 0.01865 | | | 1.90 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 1119 ave 1119 max 1119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 5534 ave 5534 max 5534 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 5534 Ave neighs/atom = 1.3835 Neighbor list builds = 27 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 332.681720958702, Press = 107.687365736329 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.891 | 5.891 | 5.891 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 25000 167.77966 167.77966 -3.1740656 -3.1740656 330.72157 330.72157 12896042 12896042 14.084379 14.084379 26000 170.92721 170.92721 -2.4454671 -2.4454671 335.40121 335.40121 15168094 15168094 12.208412 12.208412 Loop time of 1.1458 on 1 procs for 1000 steps with 4000 atoms Performance: 75.406 ns/day, 0.318 hours/ns, 872.753 timesteps/s 71.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.64213 | 0.64213 | 0.64213 | 0.0 | 56.04 Neigh | 0.079338 | 0.079338 | 0.079338 | 0.0 | 6.92 Comm | 0.04249 | 0.04249 | 0.04249 | 0.0 | 3.71 Output | 3.7909e-05 | 3.7909e-05 | 3.7909e-05 | 0.0 | 0.00 Modify | 0.35073 | 0.35073 | 0.35073 | 0.0 | 30.61 Other | | 0.03108 | | | 2.71 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 1039 ave 1039 max 1039 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 4546 ave 4546 max 4546 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 4546 Ave neighs/atom = 1.1365 Neighbor list builds = 29 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 332.702027613916, Press = 103.202385196582 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.989 | 5.989 | 5.989 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 26000 170.92721 170.92721 -2.4454671 -2.4454671 335.40121 335.40121 15168094 15168094 12.208412 12.208412 27000 171.48839 171.48839 -2.3880709 -2.3880709 336.3758 336.3758 17835501 17835501 10.355621 10.355621 Loop time of 1.00755 on 1 procs for 1000 steps with 4000 atoms Performance: 85.753 ns/day, 0.280 hours/ns, 992.508 timesteps/s 74.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.57585 | 0.57585 | 0.57585 | 0.0 | 57.15 Neigh | 0.063338 | 0.063338 | 0.063338 | 0.0 | 6.29 Comm | 0.014811 | 0.014811 | 0.014811 | 0.0 | 1.47 Output | 6.1989e-05 | 6.1989e-05 | 6.1989e-05 | 0.0 | 0.01 Modify | 0.32965 | 0.32965 | 0.32965 | 0.0 | 32.72 Other | | 0.02384 | | | 2.37 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 973 ave 973 max 973 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 3912 ave 3912 max 3912 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 3912 Ave neighs/atom = 0.978 Neighbor list builds = 30 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 332.716493131094, Press = 99.0346079978705 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 6.061 | 6.061 | 6.061 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 27000 171.48839 171.48839 -2.3880709 -2.3880709 336.3758 336.3758 17835501 17835501 10.355621 10.355621 28000 163.6442 163.6442 -2.0456001 -2.0456001 320.53815 320.53815 20967440 20967440 8.3728093 8.3728093 Loop time of 1.10297 on 1 procs for 1000 steps with 4000 atoms Performance: 78.334 ns/day, 0.306 hours/ns, 906.641 timesteps/s 66.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.55011 | 0.55011 | 0.55011 | 0.0 | 49.88 Neigh | 0.13128 | 0.13128 | 0.13128 | 0.0 | 11.90 Comm | 0.014551 | 0.014551 | 0.014551 | 0.0 | 1.32 Output | 9.4891e-05 | 9.4891e-05 | 9.4891e-05 | 0.0 | 0.01 Modify | 0.39026 | 0.39026 | 0.39026 | 0.0 | 35.38 Other | | 0.01668 | | | 1.51 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 917 ave 917 max 917 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 3390 ave 3390 max 3390 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 3390 Ave neighs/atom = 0.8475 Neighbor list builds = 31 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 332.722049999783, Press = 95.1565748506874 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 6.179 | 6.179 | 6.179 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 28000 163.6442 163.6442 -2.0456001 -2.0456001 320.53815 320.53815 20967440 20967440 8.3728093 8.3728093 29000 168.65029 168.65029 -1.8166106 -1.8166106 329.77978 329.77978 24619130 24619130 7.4023215 7.4023215 Loop time of 0.883941 on 1 procs for 1000 steps with 4000 atoms Performance: 97.744 ns/day, 0.246 hours/ns, 1131.297 timesteps/s 85.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.48044 | 0.48044 | 0.48044 | 0.0 | 54.35 Neigh | 0.068083 | 0.068083 | 0.068083 | 0.0 | 7.70 Comm | 0.014426 | 0.014426 | 0.014426 | 0.0 | 1.63 Output | 4.6968e-05 | 4.6968e-05 | 4.6968e-05 | 0.0 | 0.01 Modify | 0.30294 | 0.30294 | 0.30294 | 0.0 | 34.27 Other | | 0.018 | | | 2.04 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 853 ave 853 max 853 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 2784 ave 2784 max 2784 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 2784 Ave neighs/atom = 0.696 Neighbor list builds = 31 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 332.6443492392, Press = 91.5401786027616 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 6.309 | 6.309 | 6.309 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 29000 168.65029 168.65029 -1.8166106 -1.8166106 329.77978 329.77978 24619130 24619130 7.4023215 7.4023215 30000 170.62741 170.62741 -1.5391497 -1.5391497 333.06788 333.06788 28915849 28915849 6.3384525 6.3384525 Loop time of 1.06546 on 1 procs for 1000 steps with 4000 atoms Performance: 81.092 ns/day, 0.296 hours/ns, 938.565 timesteps/s 66.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.56445 | 0.56445 | 0.56445 | 0.0 | 52.98 Neigh | 0.095735 | 0.095735 | 0.095735 | 0.0 | 8.99 Comm | 0.027285 | 0.027285 | 0.027285 | 0.0 | 2.56 Output | 3.8147e-05 | 3.8147e-05 | 3.8147e-05 | 0.0 | 0.00 Modify | 0.35776 | 0.35776 | 0.35776 | 0.0 | 33.58 Other | | 0.02019 | | | 1.89 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 793 ave 793 max 793 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 2402 ave 2402 max 2402 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 2402 Ave neighs/atom = 0.6005 Neighbor list builds = 32 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 332.640055555716, Press = 88.166297152088 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 6.452 | 6.452 | 6.452 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 30000 170.62741 170.62741 -1.5391497 -1.5391497 333.06788 333.06788 28915849 28915849 6.3384525 6.3384525 31000 171.15104 171.15104 -1.2041255 -1.2041255 333.43275 333.43275 33957850 33957850 5.3855832 5.3855832 Loop time of 0.927442 on 1 procs for 1000 steps with 4000 atoms Performance: 93.159 ns/day, 0.258 hours/ns, 1078.234 timesteps/s 72.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.50046 | 0.50046 | 0.50046 | 0.0 | 53.96 Neigh | 0.10727 | 0.10727 | 0.10727 | 0.0 | 11.57 Comm | 0.012652 | 0.012652 | 0.012652 | 0.0 | 1.36 Output | 4.5776e-05 | 4.5776e-05 | 4.5776e-05 | 0.0 | 0.00 Modify | 0.29101 | 0.29101 | 0.29101 | 0.0 | 31.38 Other | | 0.01601 | | | 1.73 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 758 ave 758 max 758 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 2138 ave 2138 max 2138 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 2138 Ave neighs/atom = 0.5345 Neighbor list builds = 34 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 332.649460324661, Press = 85.0121421442579 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 6.72 | 6.72 | 6.72 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 31000 171.15104 171.15104 -1.2041255 -1.2041255 333.43275 333.43275 33957850 33957850 5.3855832 5.3855832 32000 172.64553 172.64553 -1.0774079 -1.0774079 336.07881 336.07881 39867383 39867383 4.6498677 4.6498677 Loop time of 0.998761 on 1 procs for 1000 steps with 4000 atoms Performance: 86.507 ns/day, 0.277 hours/ns, 1001.240 timesteps/s 75.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.52122 | 0.52122 | 0.52122 | 0.0 | 52.19 Neigh | 0.095785 | 0.095785 | 0.095785 | 0.0 | 9.59 Comm | 0.013819 | 0.013819 | 0.013819 | 0.0 | 1.38 Output | 4.9829e-05 | 4.9829e-05 | 4.9829e-05 | 0.0 | 0.00 Modify | 0.34887 | 0.34887 | 0.34887 | 0.0 | 34.93 Other | | 0.01902 | | | 1.90 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 712 ave 712 max 712 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 1810 ave 1810 max 1810 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1810 Ave neighs/atom = 0.4525 Neighbor list builds = 35 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 332.675512538572, Press = 82.0590875871233 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 6.839 | 6.839 | 6.839 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 32000 172.64553 172.64553 -1.0774079 -1.0774079 336.07881 336.07881 39867383 39867383 4.6498677 4.6498677 33000 169.58162 169.58162 -0.79672573 -0.79672573 329.60846 329.60846 46804600 46804600 3.8807054 3.8807054 Loop time of 0.899515 on 1 procs for 1000 steps with 4000 atoms Performance: 96.052 ns/day, 0.250 hours/ns, 1111.710 timesteps/s 82.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.45284 | 0.45284 | 0.45284 | 0.0 | 50.34 Neigh | 0.10363 | 0.10363 | 0.10363 | 0.0 | 11.52 Comm | 0.013943 | 0.013943 | 0.013943 | 0.0 | 1.55 Output | 8.2016e-05 | 8.2016e-05 | 8.2016e-05 | 0.0 | 0.01 Modify | 0.31068 | 0.31068 | 0.31068 | 0.0 | 34.54 Other | | 0.01834 | | | 2.04 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 678 ave 678 max 678 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 1554 ave 1554 max 1554 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1554 Ave neighs/atom = 0.3885 Neighbor list builds = 37 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 332.714001924822, Press = 79.2902686806697 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 7.096 | 7.096 | 7.096 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 33000 169.58162 169.58162 -0.79672573 -0.79672573 329.60846 329.60846 46804600 46804600 3.8807054 3.8807054 34000 165.40025 165.40025 -0.75478537 -0.75478537 321.43819 321.43819 54886090 54886090 3.2175426 3.2175426 Loop time of 0.673483 on 1 procs for 1000 steps with 4000 atoms Performance: 128.288 ns/day, 0.187 hours/ns, 1484.818 timesteps/s 97.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.30621 | 0.30621 | 0.30621 | 0.0 | 45.47 Neigh | 0.084866 | 0.084866 | 0.084866 | 0.0 | 12.60 Comm | 0.013649 | 0.013649 | 0.013649 | 0.0 | 2.03 Output | 5.0068e-05 | 5.0068e-05 | 5.0068e-05 | 0.0 | 0.01 Modify | 0.25283 | 0.25283 | 0.25283 | 0.0 | 37.54 Other | | 0.01588 | | | 2.36 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 655 ave 655 max 655 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 1284 ave 1284 max 1284 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1284 Ave neighs/atom = 0.321 Neighbor list builds = 39 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 332.663154081542, Press = 76.6892180443718 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 7.308 | 7.308 | 7.308 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 34000 165.40025 165.40025 -0.75478537 -0.75478537 321.43819 321.43819 54886090 54886090 3.2175426 3.2175426 35000 170.42635 170.42635 -0.86303233 -0.86303233 331.37093 331.37093 64354567 64354567 2.8328005 2.8328005 Loop time of 0.749019 on 1 procs for 1000 steps with 4000 atoms Performance: 115.351 ns/day, 0.208 hours/ns, 1335.080 timesteps/s 89.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.34283 | 0.34283 | 0.34283 | 0.0 | 45.77 Neigh | 0.097905 | 0.097905 | 0.097905 | 0.0 | 13.07 Comm | 0.012324 | 0.012324 | 0.012324 | 0.0 | 1.65 Output | 6.1035e-05 | 6.1035e-05 | 6.1035e-05 | 0.0 | 0.01 Modify | 0.27954 | 0.27954 | 0.27954 | 0.0 | 37.32 Other | | 0.01636 | | | 2.18 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 649 ave 649 max 649 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 1120 ave 1120 max 1120 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1120 Ave neighs/atom = 0.28 Neighbor list builds = 41 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 332.65586018224, Press = 74.2437546061289 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 7.616 | 7.616 | 7.616 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 35000 170.42635 170.42635 -0.86303233 -0.86303233 331.37093 331.37093 64354567 64354567 2.8328005 2.8328005 36000 172.66734 172.66734 -0.57838795 -0.57838795 335.15562 335.15562 75408168 75408168 2.4414343 2.4414343 Loop time of 0.751219 on 1 procs for 1000 steps with 4000 atoms Performance: 115.013 ns/day, 0.209 hours/ns, 1331.170 timesteps/s 90.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.31975 | 0.31975 | 0.31975 | 0.0 | 42.56 Neigh | 0.13463 | 0.13463 | 0.13463 | 0.0 | 17.92 Comm | 0.012631 | 0.012631 | 0.012631 | 0.0 | 1.68 Output | 4.8161e-05 | 4.8161e-05 | 4.8161e-05 | 0.0 | 0.01 Modify | 0.26769 | 0.26769 | 0.26769 | 0.0 | 35.63 Other | | 0.01647 | | | 2.19 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 609 ave 609 max 609 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 930 ave 930 max 930 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 930 Ave neighs/atom = 0.2325 Neighbor list builds = 42 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 332.620841224087, Press = 71.940714240029 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 8.044 | 8.044 | 8.044 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 36000 172.66734 172.66734 -0.57838795 -0.57838795 335.15562 335.15562 75408168 75408168 2.4414343 2.4414343 37000 172.23093 172.23093 -0.46941679 -0.46941679 334.10054 334.10054 88381134 88381134 2.0851759 2.0851759 Loop time of 0.902519 on 1 procs for 1000 steps with 4000 atoms Performance: 95.732 ns/day, 0.251 hours/ns, 1108.010 timesteps/s 72.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.41801 | 0.41801 | 0.41801 | 0.0 | 46.32 Neigh | 0.16667 | 0.16667 | 0.16667 | 0.0 | 18.47 Comm | 0.012033 | 0.012033 | 0.012033 | 0.0 | 1.33 Output | 5.0068e-05 | 5.0068e-05 | 5.0068e-05 | 0.0 | 0.01 Modify | 0.29021 | 0.29021 | 0.29021 | 0.0 | 32.16 Other | | 0.01554 | | | 1.72 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 584 ave 584 max 584 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 802 ave 802 max 802 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 802 Ave neighs/atom = 0.2005 Neighbor list builds = 44 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 332.611177300142, Press = 69.7694634339128 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 8.423 | 8.423 | 8.423 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 37000 172.23093 172.23093 -0.46941679 -0.46941679 334.10054 334.10054 88381134 88381134 2.0851759 2.0851759 38000 174.61929 174.61929 -0.35307768 -0.35307768 338.49592 338.49592 1.0359397e+08 1.0359397e+08 1.7973518 1.7973518 Loop time of 0.830683 on 1 procs for 1000 steps with 4000 atoms Performance: 104.011 ns/day, 0.231 hours/ns, 1203.829 timesteps/s 83.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.33023 | 0.33023 | 0.33023 | 0.0 | 39.75 Neigh | 0.18238 | 0.18238 | 0.18238 | 0.0 | 21.96 Comm | 0.014279 | 0.014279 | 0.014279 | 0.0 | 1.72 Output | 4.9114e-05 | 4.9114e-05 | 4.9114e-05 | 0.0 | 0.01 Modify | 0.27425 | 0.27425 | 0.27425 | 0.0 | 33.01 Other | | 0.0295 | | | 3.55 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 556 ave 556 max 556 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 662 ave 662 max 662 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 662 Ave neighs/atom = 0.1655 Neighbor list builds = 46 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 332.634499278903, Press = 67.7197319191873 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 8.945 | 8.945 | 8.945 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 38000 174.61929 174.61929 -0.35307768 -0.35307768 338.49592 338.49592 1.0359397e+08 1.0359397e+08 1.7973518 1.7973518 39000 172.06857 172.06857 -0.38334047 -0.38334047 333.61991 333.61991 1.2137609e+08 1.2137609e+08 1.5114898 1.5114898 Loop time of 0.705872 on 1 procs for 1000 steps with 4000 atoms Performance: 122.402 ns/day, 0.196 hours/ns, 1416.687 timesteps/s 96.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.27844 | 0.27844 | 0.27844 | 0.0 | 39.45 Neigh | 0.14171 | 0.14171 | 0.14171 | 0.0 | 20.08 Comm | 0.024897 | 0.024897 | 0.024897 | 0.0 | 3.53 Output | 4.9114e-05 | 4.9114e-05 | 4.9114e-05 | 0.0 | 0.01 Modify | 0.24467 | 0.24467 | 0.24467 | 0.0 | 34.66 Other | | 0.0161 | | | 2.28 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 522 ave 522 max 522 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 540 ave 540 max 540 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 540 Ave neighs/atom = 0.135 Neighbor list builds = 46 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 332.647654318376, Press = 65.78185387522 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 9.523 | 9.523 | 9.523 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 39000 172.06857 172.06857 -0.38334047 -0.38334047 333.61991 333.61991 1.2137609e+08 1.2137609e+08 1.5114898 1.5114898 40000 169.89481 169.89481 -0.32328198 -0.32328198 329.29844 329.29844 1.42131e+08 1.42131e+08 1.276473 1.276473 Loop time of 0.651972 on 1 procs for 1000 steps with 4000 atoms Performance: 132.521 ns/day, 0.181 hours/ns, 1533.808 timesteps/s 95.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.24441 | 0.24441 | 0.24441 | 0.0 | 37.49 Neigh | 0.15748 | 0.15748 | 0.15748 | 0.0 | 24.15 Comm | 0.010597 | 0.010597 | 0.010597 | 0.0 | 1.63 Output | 3.8862e-05 | 3.8862e-05 | 3.8862e-05 | 0.0 | 0.01 Modify | 0.22549 | 0.22549 | 0.22549 | 0.0 | 34.59 Other | | 0.01396 | | | 2.14 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 502 ave 502 max 502 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 492 ave 492 max 492 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 492 Ave neighs/atom = 0.123 Neighbor list builds = 49 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 332.63632917729, Press = 63.9474885454444 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 10.16 | 10.16 | 10.16 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 40000 169.89481 169.89481 -0.32328198 -0.32328198 329.29844 329.29844 1.42131e+08 1.42131e+08 1.276473 1.276473 41000 170.31165 170.31165 -0.2864203 -0.2864203 330.03354 330.03354 1.6645493e+08 1.6645493e+08 1.0949797 1.0949797 Loop time of 0.856471 on 1 procs for 1000 steps with 4000 atoms Performance: 100.879 ns/day, 0.238 hours/ns, 1167.582 timesteps/s 86.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.30473 | 0.30473 | 0.30473 | 0.0 | 35.58 Neigh | 0.23366 | 0.23366 | 0.23366 | 0.0 | 27.28 Comm | 0.012038 | 0.012038 | 0.012038 | 0.0 | 1.41 Output | 4.8876e-05 | 4.8876e-05 | 4.8876e-05 | 0.0 | 0.01 Modify | 0.28982 | 0.28982 | 0.28982 | 0.0 | 33.84 Other | | 0.01617 | | | 1.89 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 474 ave 474 max 474 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 442 ave 442 max 442 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 442 Ave neighs/atom = 0.1105 Neighbor list builds = 52 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" jump SELF unstable print "ERROR: System volume ${V_metal} A^3 has become larger than ${V0_metal_times1000} A^3. Aborting calculation." ERROR: System volume 166454930.108133 A^3 has become larger than 144997991.28488 A^3. Aborting calculation. Total wall time: 0:02:01