# Variables that can be adjusted by kim-lammps-preprocessor to switch unit sets for # Simulator Models variable _u_distance equal 1.0 variable _u_energy equal 1.0 variable _u_mass equal 1.0 variable _u_time equal 1.0 variable _u_pressure equal 1.0 variable _u_temperature equal 1.0 # This line may be swapped out by kim-lammps-preprocessor if running against a Simulator # Model whose atom_style is not 'atomic' atom_style atomic # 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 ${latticeconst_converted} lattice fcc 5.25356361269951 Lattice spacing in x,y,z = 5.25356 5.25356 5.25356 region simbox block 0 10 0 10 0 10 units lattice create_box 1 simbox Created orthogonal box = (0 0 0) to (52.5356 52.5356 52.5356) 1 by 1 by 1 MPI processor grid create_atoms 1 box Created 4000 atoms create_atoms CPU = 0.000452042 secs variable mass_converted equal 39.948*${_u_mass} variable mass_converted equal 39.948*1 # specify which KIM Model to use pair_style kim Morse_Shifted_Jelinek_1972_Ar__MO_831902330215_003 WARNING: KIM Model does not provide `partialParticleVirial'; virial per atom will be zero (src/KIM/pair_kim.cpp:1089) pair_coeff * * Ar 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) = 5.369 | 5.369 | 5.369 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 12.4151 on 1 procs for 1000 steps with 4000 atoms Performance: 6.959 ns/day, 3.449 hours/ns, 80.547 timesteps/s 63.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 11.779 | 11.779 | 11.779 | 0.0 | 94.87 Neigh | 0.32081 | 0.32081 | 0.32081 | 0.0 | 2.58 Comm | 0.061926 | 0.061926 | 0.061926 | 0.0 | 0.50 Output | 3.7909e-05 | 3.7909e-05 | 3.7909e-05 | 0.0 | 0.00 Modify | 0.23529 | 0.23529 | 0.23529 | 0.0 | 1.90 Other | | 0.01825 | | | 0.15 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 = ${P}" flag: Temp = 0, Press = 0 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.373 | 5.373 | 5.373 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 1000 -28.129228 -28.129228 -190.53603 -190.53603 314.18697 314.18697 199647.31 199647.31 2031.4709 2031.4709 2000 25.633729 25.633729 -144.25856 -144.25856 328.66816 328.66816 262619.73 262619.73 1006.5648 1006.5648 Loop time of 12.8326 on 1 procs for 1000 steps with 4000 atoms Performance: 6.733 ns/day, 3.565 hours/ns, 77.927 timesteps/s 45.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 11.985 | 11.985 | 11.985 | 0.0 | 93.40 Neigh | 0.42564 | 0.42564 | 0.42564 | 0.0 | 3.32 Comm | 0.14886 | 0.14886 | 0.14886 | 0.0 | 1.16 Output | 3.6001e-05 | 3.6001e-05 | 3.6001e-05 | 0.0 | 0.00 Modify | 0.2553 | 0.2553 | 0.2553 | 0.0 | 1.99 Other | | 0.01764 | | | 0.14 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5251 ave 5251 max 5251 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 266188 ave 266188 max 266188 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 266188 Ave neighs/atom = 66.547 Neighbor list builds = 17 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 0, Press = 0 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.376 | 5.376 | 5.376 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 2000 25.633729 25.633729 -144.25856 -144.25856 328.66816 328.66816 262619.73 262619.73 1006.5648 1006.5648 3000 53.383264 53.383264 -116.9458 -116.9458 329.51312 329.51312 325185.93 325185.93 661.44957 661.44957 Loop time of 10.227 on 1 procs for 1000 steps with 4000 atoms Performance: 8.448 ns/day, 2.841 hours/ns, 97.780 timesteps/s 46.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 9.3539 | 9.3539 | 9.3539 | 0.0 | 91.46 Neigh | 0.35726 | 0.35726 | 0.35726 | 0.0 | 3.49 Comm | 0.055355 | 0.055355 | 0.055355 | 0.0 | 0.54 Output | 3.6001e-05 | 3.6001e-05 | 3.6001e-05 | 0.0 | 0.00 Modify | 0.42308 | 0.42308 | 0.42308 | 0.0 | 4.14 Other | | 0.03736 | | | 0.37 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4810 ave 4810 max 4810 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 213248 ave 213248 max 213248 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 213248 Ave neighs/atom = 53.312 Neighbor list builds = 17 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 0, Press = 0 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.38 | 5.38 | 5.38 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 3000 53.383264 53.383264 -116.9458 -116.9458 329.51312 329.51312 325185.93 325185.93 661.44957 661.44957 4000 71.64682 71.64682 -97.367924 -97.367924 326.97048 326.97048 393044.07 393044.07 452.74094 452.74094 Loop time of 8.61277 on 1 procs for 1000 steps with 4000 atoms Performance: 10.032 ns/day, 2.392 hours/ns, 116.107 timesteps/s 45.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 7.7601 | 7.7601 | 7.7601 | 0.0 | 90.10 Neigh | 0.30253 | 0.30253 | 0.30253 | 0.0 | 3.51 Comm | 0.072714 | 0.072714 | 0.072714 | 0.0 | 0.84 Output | 4.1962e-05 | 4.1962e-05 | 4.1962e-05 | 0.0 | 0.00 Modify | 0.44062 | 0.44062 | 0.44062 | 0.0 | 5.12 Other | | 0.03677 | | | 0.43 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4540 ave 4540 max 4540 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 178036 ave 178036 max 178036 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 178036 Ave neighs/atom = 44.509 Neighbor list builds = 16 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 0, Press = 0 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.384 | 5.384 | 5.384 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 4000 71.64682 71.64682 -97.367924 -97.367924 326.97048 326.97048 393044.07 393044.07 452.74094 452.74094 5000 91.378546 91.378546 -82.323245 -82.323245 336.03789 336.03789 470242.55 470242.55 367.49249 367.49249 Loop time of 5.88379 on 1 procs for 1000 steps with 4000 atoms Performance: 14.684 ns/day, 1.634 hours/ns, 169.958 timesteps/s 57.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 5.2241 | 5.2241 | 5.2241 | 0.0 | 88.79 Neigh | 0.21868 | 0.21868 | 0.21868 | 0.0 | 3.72 Comm | 0.071188 | 0.071188 | 0.071188 | 0.0 | 1.21 Output | 4.6015e-05 | 4.6015e-05 | 4.6015e-05 | 0.0 | 0.00 Modify | 0.35307 | 0.35307 | 0.35307 | 0.0 | 6.00 Other | | 0.01666 | | | 0.28 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4200 ave 4200 max 4200 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 148342 ave 148342 max 148342 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 148342 Ave neighs/atom = 37.0855 Neighbor list builds = 16 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 337.119693257431, Press = 369.504191859495 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.389 | 5.389 | 5.389 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 5000 91.378546 91.378546 -82.323245 -82.323245 336.03789 336.03789 470242.55 470242.55 367.49249 367.49249 6000 101.81718 101.81718 -70.475829 -70.475829 333.31251 333.31251 558368.11 558368.11 311.23657 311.23657 Loop time of 5.86066 on 1 procs for 1000 steps with 4000 atoms Performance: 14.742 ns/day, 1.628 hours/ns, 170.629 timesteps/s 50.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 5.0656 | 5.0656 | 5.0656 | 0.0 | 86.43 Neigh | 0.23185 | 0.23185 | 0.23185 | 0.0 | 3.96 Comm | 0.089499 | 0.089499 | 0.089499 | 0.0 | 1.53 Output | 3.1948e-05 | 3.1948e-05 | 3.1948e-05 | 0.0 | 0.00 Modify | 0.43715 | 0.43715 | 0.43715 | 0.0 | 7.46 Other | | 0.03651 | | | 0.62 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3913 ave 3913 max 3913 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 125506 ave 125506 max 125506 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 125506 Ave neighs/atom = 31.3765 Neighbor list builds = 16 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 333.435023746153, Press = 342.789956037234 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.395 | 5.395 | 5.395 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 6000 101.81718 101.81718 -70.475829 -70.475829 333.31251 333.31251 558368.11 558368.11 311.23657 311.23657 7000 110.69821 110.69821 -60.484844 -60.484844 331.16522 331.16522 661915.1 661915.1 243.69379 243.69379 Loop time of 5.43503 on 1 procs for 1000 steps with 4000 atoms Performance: 15.897 ns/day, 1.510 hours/ns, 183.992 timesteps/s 47.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.6944 | 4.6944 | 4.6944 | 0.0 | 86.37 Neigh | 0.2736 | 0.2736 | 0.2736 | 0.0 | 5.03 Comm | 0.067511 | 0.067511 | 0.067511 | 0.0 | 1.24 Output | 2.4796e-05 | 2.4796e-05 | 2.4796e-05 | 0.0 | 0.00 Modify | 0.353 | 0.353 | 0.353 | 0.0 | 6.49 Other | | 0.04652 | | | 0.86 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3652 ave 3652 max 3652 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 106488 ave 106488 max 106488 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 106488 Ave neighs/atom = 26.622 Neighbor list builds = 16 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 333.259078304659, Press = 315.181762903451 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.4 | 5.4 | 5.4 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 7000 110.69821 110.69821 -60.484844 -60.484844 331.16522 331.16522 661915.1 661915.1 243.69379 243.69379 8000 119.65916 119.65916 -50.565656 -50.565656 329.31144 329.31144 782616.31 782616.31 212.821 212.821 Loop time of 4.65017 on 1 procs for 1000 steps with 4000 atoms Performance: 18.580 ns/day, 1.292 hours/ns, 215.046 timesteps/s 48.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.0301 | 4.0301 | 4.0301 | 0.0 | 86.67 Neigh | 0.28191 | 0.28191 | 0.28191 | 0.0 | 6.06 Comm | 0.045913 | 0.045913 | 0.045913 | 0.0 | 0.99 Output | 3.2902e-05 | 3.2902e-05 | 3.2902e-05 | 0.0 | 0.00 Modify | 0.25619 | 0.25619 | 0.25619 | 0.0 | 5.51 Other | | 0.03598 | | | 0.77 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3386 ave 3386 max 3386 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 90016 ave 90016 max 90016 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 90016 Ave neighs/atom = 22.504 Neighbor list builds = 17 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 333.175688523786, Press = 289.903728705224 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.407 | 5.407 | 5.407 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 8000 119.65916 119.65916 -50.565656 -50.565656 329.31144 329.31144 782616.31 782616.31 212.821 212.821 9000 126.55001 126.55001 -43.839224 -43.839224 329.62953 329.62953 922442.43 922442.43 185.56239 185.56239 Loop time of 3.88093 on 1 procs for 1000 steps with 4000 atoms Performance: 22.263 ns/day, 1.078 hours/ns, 257.670 timesteps/s 52.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.4091 | 3.4091 | 3.4091 | 0.0 | 87.84 Neigh | 0.17217 | 0.17217 | 0.17217 | 0.0 | 4.44 Comm | 0.045321 | 0.045321 | 0.045321 | 0.0 | 1.17 Output | 3.4094e-05 | 3.4094e-05 | 3.4094e-05 | 0.0 | 0.00 Modify | 0.21816 | 0.21816 | 0.21816 | 0.0 | 5.62 Other | | 0.03617 | | | 0.93 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3147 ave 3147 max 3147 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 77012 ave 77012 max 77012 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 77012 Ave neighs/atom = 19.253 Neighbor list builds = 17 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 333.083096596946, Press = 267.244999973254 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.414 | 5.414 | 5.414 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 9000 126.55001 126.55001 -43.839224 -43.839224 329.62953 329.62953 922442.43 922442.43 185.56239 185.56239 10000 134.26245 134.26245 -37.308695 -37.308695 331.91601 331.91601 1091421.8 1091421.8 159.04946 159.04946 Loop time of 3.25438 on 1 procs for 1000 steps with 4000 atoms Performance: 26.549 ns/day, 0.904 hours/ns, 307.278 timesteps/s 52.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.7558 | 2.7558 | 2.7558 | 0.0 | 84.68 Neigh | 0.16947 | 0.16947 | 0.16947 | 0.0 | 5.21 Comm | 0.042823 | 0.042823 | 0.042823 | 0.0 | 1.32 Output | 2.6941e-05 | 2.6941e-05 | 2.6941e-05 | 0.0 | 0.00 Modify | 0.23119 | 0.23119 | 0.23119 | 0.0 | 7.10 Other | | 0.05505 | | | 1.69 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2981 ave 2981 max 2981 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 65460 ave 65460 max 65460 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 65460 Ave neighs/atom = 16.365 Neighbor list builds = 18 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 332.967170631243, Press = 249.013746432469 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.421 | 5.421 | 5.421 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 10000 134.26245 134.26245 -37.308695 -37.308695 331.91601 331.91601 1091421.8 1091421.8 159.04946 159.04946 11000 138.69677 138.69677 -32.497924 -32.497924 331.18775 331.18775 1288334.2 1288334.2 131.70476 131.70476 Loop time of 3.266 on 1 procs for 1000 steps with 4000 atoms Performance: 26.454 ns/day, 0.907 hours/ns, 306.185 timesteps/s 47.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.6569 | 2.6569 | 2.6569 | 0.0 | 81.35 Neigh | 0.1558 | 0.1558 | 0.1558 | 0.0 | 4.77 Comm | 0.062807 | 0.062807 | 0.062807 | 0.0 | 1.92 Output | 3.1948e-05 | 3.1948e-05 | 3.1948e-05 | 0.0 | 0.00 Modify | 0.37518 | 0.37518 | 0.37518 | 0.0 | 11.49 Other | | 0.01525 | | | 0.47 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2856 ave 2856 max 2856 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 55464 ave 55464 max 55464 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 55464 Ave neighs/atom = 13.866 Neighbor list builds = 17 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 333.096581140421, Press = 231.983648002815 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.429 | 5.429 | 5.429 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 11000 138.69677 138.69677 -32.497924 -32.497924 331.18775 331.18775 1288334.2 1288334.2 131.70476 131.70476 12000 143.28435 143.28435 -26.937174 -26.937174 329.30508 329.30508 1521460.4 1521460.4 110.72273 110.72273 Loop time of 3.14112 on 1 procs for 1000 steps with 4000 atoms Performance: 27.506 ns/day, 0.873 hours/ns, 318.358 timesteps/s 43.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.5164 | 2.5164 | 2.5164 | 0.0 | 80.11 Neigh | 0.16926 | 0.16926 | 0.16926 | 0.0 | 5.39 Comm | 0.021364 | 0.021364 | 0.021364 | 0.0 | 0.68 Output | 2.5034e-05 | 2.5034e-05 | 2.5034e-05 | 0.0 | 0.00 Modify | 0.39914 | 0.39914 | 0.39914 | 0.0 | 12.71 Other | | 0.03497 | | | 1.11 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2665 ave 2665 max 2665 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 46482 ave 46482 max 46482 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 46482 Ave neighs/atom = 11.6205 Neighbor list builds = 18 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 333.152495506195, Press = 216.880934733094 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.438 | 5.438 | 5.438 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 12000 143.28435 143.28435 -26.937174 -26.937174 329.30508 329.30508 1521460.4 1521460.4 110.72273 110.72273 13000 148.46056 148.46056 -22.81726 -22.81726 331.34855 331.34855 1793662.5 1793662.5 98.153099 98.153099 Loop time of 2.21064 on 1 procs for 1000 steps with 4000 atoms Performance: 39.084 ns/day, 0.614 hours/ns, 452.358 timesteps/s 53.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.6671 | 1.6671 | 1.6671 | 0.0 | 75.41 Neigh | 0.18865 | 0.18865 | 0.18865 | 0.0 | 8.53 Comm | 0.039759 | 0.039759 | 0.039759 | 0.0 | 1.80 Output | 3.0041e-05 | 3.0041e-05 | 3.0041e-05 | 0.0 | 0.00 Modify | 0.26082 | 0.26082 | 0.26082 | 0.0 | 11.80 Other | | 0.05427 | | | 2.45 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2497 ave 2497 max 2497 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 39718 ave 39718 max 39718 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 39718 Ave neighs/atom = 9.9295 Neighbor list builds = 19 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 332.95795149886, Press = 203.037348479708 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.447 | 5.447 | 5.447 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 13000 148.46056 148.46056 -22.81726 -22.81726 331.34855 331.34855 1793662.5 1793662.5 98.153099 98.153099 14000 151.85307 151.85307 -19.728856 -19.728856 331.93687 331.93687 2116914.1 2116914.1 81.788813 81.788813 Loop time of 2.49265 on 1 procs for 1000 steps with 4000 atoms Performance: 34.662 ns/day, 0.692 hours/ns, 401.179 timesteps/s 46.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.8854 | 1.8854 | 1.8854 | 0.0 | 75.64 Neigh | 0.14429 | 0.14429 | 0.14429 | 0.0 | 5.79 Comm | 0.020005 | 0.020005 | 0.020005 | 0.0 | 0.80 Output | 3.2902e-05 | 3.2902e-05 | 3.2902e-05 | 0.0 | 0.00 Modify | 0.40779 | 0.40779 | 0.40779 | 0.0 | 16.36 Other | | 0.03511 | | | 1.41 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2339 ave 2339 max 2339 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 33888 ave 33888 max 33888 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 33888 Ave neighs/atom = 8.472 Neighbor list builds = 20 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 332.755923087774, Press = 190.656399567435 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.468 | 5.468 | 5.468 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 14000 151.85307 151.85307 -19.728856 -19.728856 331.93687 331.93687 2116914.1 2116914.1 81.788813 81.788813 15000 153.28281 153.28281 -16.873906 -16.873906 329.1797 329.1797 2498773.2 2498773.2 70.022541 70.022541 Loop time of 2.21709 on 1 procs for 1000 steps with 4000 atoms Performance: 38.970 ns/day, 0.616 hours/ns, 451.042 timesteps/s 46.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.4678 | 1.4678 | 1.4678 | 0.0 | 66.21 Neigh | 0.14217 | 0.14217 | 0.14217 | 0.0 | 6.41 Comm | 0.058191 | 0.058191 | 0.058191 | 0.0 | 2.62 Output | 3.2902e-05 | 3.2902e-05 | 3.2902e-05 | 0.0 | 0.00 Modify | 0.51466 | 0.51466 | 0.51466 | 0.0 | 23.21 Other | | 0.03419 | | | 1.54 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2141 ave 2141 max 2141 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 28668 ave 28668 max 28668 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 28668 Ave neighs/atom = 7.167 Neighbor list builds = 22 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 332.866199650672, Press = 179.41935089185 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.479 | 5.479 | 5.479 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 15000 153.28281 153.28281 -16.873906 -16.873906 329.1797 329.1797 2498773.2 2498773.2 70.022541 70.022541 16000 157.68583 157.68583 -14.056044 -14.056044 332.24629 332.24629 2944009.1 2944009.1 60.257668 60.257668 Loop time of 2.03939 on 1 procs for 1000 steps with 4000 atoms Performance: 42.366 ns/day, 0.566 hours/ns, 490.342 timesteps/s 45.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.5659 | 1.5659 | 1.5659 | 0.0 | 76.78 Neigh | 0.13828 | 0.13828 | 0.13828 | 0.0 | 6.78 Comm | 0.03749 | 0.03749 | 0.03749 | 0.0 | 1.84 Output | 3.2902e-05 | 3.2902e-05 | 3.2902e-05 | 0.0 | 0.00 Modify | 0.27353 | 0.27353 | 0.27353 | 0.0 | 13.41 Other | | 0.0242 | | | 1.19 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2007 ave 2007 max 2007 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 24796 ave 24796 max 24796 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 24796 Ave neighs/atom = 6.199 Neighbor list builds = 23 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 332.773247273069, Press = 169.098547540475 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.504 | 5.504 | 5.504 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 16000 157.68583 157.68583 -14.056044 -14.056044 332.24629 332.24629 2944009.1 2944009.1 60.257668 60.257668 17000 159.06524 159.06524 -12.281478 -12.281478 331.48185 331.48185 3474590.5 3474590.5 51.111779 51.111779 Loop time of 1.90025 on 1 procs for 1000 steps with 4000 atoms Performance: 45.468 ns/day, 0.528 hours/ns, 526.247 timesteps/s 43.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.4036 | 1.4036 | 1.4036 | 0.0 | 73.86 Neigh | 0.093751 | 0.093751 | 0.093751 | 0.0 | 4.93 Comm | 0.01644 | 0.01644 | 0.01644 | 0.0 | 0.87 Output | 3.3855e-05 | 3.3855e-05 | 3.3855e-05 | 0.0 | 0.00 Modify | 0.29258 | 0.29258 | 0.29258 | 0.0 | 15.40 Other | | 0.09389 | | | 4.94 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 1861 ave 1861 max 1861 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 20988 ave 20988 max 20988 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 20988 Ave neighs/atom = 5.247 Neighbor list builds = 23 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 332.681433327899, Press = 159.761532106663 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.517 | 5.517 | 5.517 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 17000 159.06524 159.06524 -12.281478 -12.281478 331.48185 331.48185 3474590.5 3474590.5 51.111779 51.111779 18000 161.01475 161.01475 -10.354826 -10.354826 331.52607 331.52607 4096594.2 4096594.2 43.51881 43.51881 Loop time of 1.79218 on 1 procs for 1000 steps with 4000 atoms Performance: 48.210 ns/day, 0.498 hours/ns, 557.981 timesteps/s 43.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.2637 | 1.2637 | 1.2637 | 0.0 | 70.51 Neigh | 0.084791 | 0.084791 | 0.084791 | 0.0 | 4.73 Comm | 0.015521 | 0.015521 | 0.015521 | 0.0 | 0.87 Output | 3.3855e-05 | 3.3855e-05 | 3.3855e-05 | 0.0 | 0.00 Modify | 0.3741 | 0.3741 | 0.3741 | 0.0 | 20.87 Other | | 0.05401 | | | 3.01 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 1765 ave 1765 max 1765 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 17698 ave 17698 max 17698 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 17698 Ave neighs/atom = 4.4245 Neighbor list builds = 21 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 332.576305087468, Press = 151.194863211367 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.547 | 5.547 | 5.547 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 18000 161.01475 161.01475 -10.354826 -10.354826 331.52607 331.52607 4096594.2 4096594.2 43.51881 43.51881 19000 162.64284 162.64284 -7.6912024 -7.6912024 329.52275 329.52275 4828500.7 4828500.7 37.926531 37.926531 Loop time of 1.51922 on 1 procs for 1000 steps with 4000 atoms Performance: 56.871 ns/day, 0.422 hours/ns, 658.233 timesteps/s 47.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.1276 | 1.1276 | 1.1276 | 0.0 | 74.22 Neigh | 0.062119 | 0.062119 | 0.062119 | 0.0 | 4.09 Comm | 0.034698 | 0.034698 | 0.034698 | 0.0 | 2.28 Output | 3.0994e-05 | 3.0994e-05 | 3.0994e-05 | 0.0 | 0.00 Modify | 0.24144 | 0.24144 | 0.24144 | 0.0 | 15.89 Other | | 0.05334 | | | 3.51 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 1635 ave 1635 max 1635 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 14872 ave 14872 max 14872 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14872 Ave neighs/atom = 3.718 Neighbor list builds = 22 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 332.475018152229, Press = 143.339392848678 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.58 | 5.58 | 5.58 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 19000 162.64284 162.64284 -7.6912024 -7.6912024 329.52275 329.52275 4828500.7 4828500.7 37.926531 37.926531 20000 164.64885 164.64885 -7.3078995 -7.3078995 332.66198 332.66198 5691056.5 5691056.5 31.749133 31.749133 Loop time of 1.59738 on 1 procs for 1000 steps with 4000 atoms Performance: 54.089 ns/day, 0.444 hours/ns, 626.027 timesteps/s 43.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.1419 | 1.1419 | 1.1419 | 0.0 | 71.49 Neigh | 0.1341 | 0.1341 | 0.1341 | 0.0 | 8.40 Comm | 0.014395 | 0.014395 | 0.014395 | 0.0 | 0.90 Output | 3.2902e-05 | 3.2902e-05 | 3.2902e-05 | 0.0 | 0.00 Modify | 0.2533 | 0.2533 | 0.2533 | 0.0 | 15.86 Other | | 0.05364 | | | 3.36 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 1596 ave 1596 max 1596 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 12740 ave 12740 max 12740 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 12740 Ave neighs/atom = 3.185 Neighbor list builds = 23 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 332.550675163069, Press = 136.125723602214 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.617 | 5.617 | 5.617 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 20000 164.64885 164.64885 -7.3078995 -7.3078995 332.66198 332.66198 5691056.5 5691056.5 31.749133 31.749133 21000 164.7317 164.7317 -6.427928 -6.427928 331.11991 331.11991 6704569.5 6704569.5 27.04556 27.04556 Loop time of 1.37855 on 1 procs for 1000 steps with 4000 atoms Performance: 62.674 ns/day, 0.383 hours/ns, 725.399 timesteps/s 46.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0188 | 1.0188 | 1.0188 | 0.0 | 73.90 Neigh | 0.040815 | 0.040815 | 0.040815 | 0.0 | 2.96 Comm | 0.033752 | 0.033752 | 0.033752 | 0.0 | 2.45 Output | 0.00072598 | 0.00072598 | 0.00072598 | 0.0 | 0.05 Modify | 0.25122 | 0.25122 | 0.25122 | 0.0 | 18.22 Other | | 0.03329 | | | 2.41 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 1491 ave 1491 max 1491 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 10834 ave 10834 max 10834 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 10834 Ave neighs/atom = 2.7085 Neighbor list builds = 23 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 332.603599762425, Press = 129.487705385041 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.657 | 5.657 | 5.657 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 21000 164.7317 164.7317 -6.427928 -6.427928 331.11991 331.11991 6704569.5 6704569.5 27.04556 27.04556 22000 167.48187 167.48187 -5.5068701 -5.5068701 334.65845 334.65845 7902212 7902212 23.070018 23.070018 Loop time of 1.03209 on 1 procs for 1000 steps with 4000 atoms Performance: 83.714 ns/day, 0.287 hours/ns, 968.907 timesteps/s 56.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.58194 | 0.58194 | 0.58194 | 0.0 | 56.38 Neigh | 0.037748 | 0.037748 | 0.037748 | 0.0 | 3.66 Comm | 0.032709 | 0.032709 | 0.032709 | 0.0 | 3.17 Output | 3.314e-05 | 3.314e-05 | 3.314e-05 | 0.0 | 0.00 Modify | 0.36716 | 0.36716 | 0.36716 | 0.0 | 35.57 Other | | 0.0125 | | | 1.21 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 1416 ave 1416 max 1416 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 9106 ave 9106 max 9106 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 9106 Ave neighs/atom = 2.2765 Neighbor list builds = 24 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 332.628342684357, Press = 123.382079691916 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.702 | 5.702 | 5.702 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 22000 167.48187 167.48187 -5.5068701 -5.5068701 334.65845 334.65845 7902212 7902212 23.070018 23.070018 23000 168.83346 168.83346 -4.6999108 -4.6999108 335.71208 335.71208 9307061.4 9307061.4 19.90635 19.90635 Loop time of 0.92127 on 1 procs for 1000 steps with 4000 atoms Performance: 93.784 ns/day, 0.256 hours/ns, 1085.458 timesteps/s 60.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.56331 | 0.56331 | 0.56331 | 0.0 | 61.15 Neigh | 0.078816 | 0.078816 | 0.078816 | 0.0 | 8.56 Comm | 0.032698 | 0.032698 | 0.032698 | 0.0 | 3.55 Output | 3.5048e-05 | 3.5048e-05 | 3.5048e-05 | 0.0 | 0.00 Modify | 0.23328 | 0.23328 | 0.23328 | 0.0 | 25.32 Other | | 0.01313 | | | 1.43 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 1313 ave 1313 max 1313 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 7912 ave 7912 max 7912 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 7912 Ave neighs/atom = 1.978 Neighbor list builds = 25 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 332.609417899888, Press = 117.739709348809 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.75 | 5.75 | 5.75 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 23000 168.83346 168.83346 -4.6999108 -4.6999108 335.71208 335.71208 9307061.4 9307061.4 19.90635 19.90635 24000 166.54564 166.54564 -4.2031616 -4.2031616 330.32514 330.32514 10958543 10958543 16.167243 16.167243 Loop time of 1.23331 on 1 procs for 1000 steps with 4000 atoms Performance: 70.056 ns/day, 0.343 hours/ns, 810.829 timesteps/s 46.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.76422 | 0.76422 | 0.76422 | 0.0 | 61.97 Neigh | 0.059093 | 0.059093 | 0.059093 | 0.0 | 4.79 Comm | 0.032312 | 0.032312 | 0.032312 | 0.0 | 2.62 Output | 3.2187e-05 | 3.2187e-05 | 3.2187e-05 | 0.0 | 0.00 Modify | 0.32437 | 0.32437 | 0.32437 | 0.0 | 26.30 Other | | 0.05328 | | | 4.32 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 1208 ave 1208 max 1208 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 6620 ave 6620 max 6620 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 6620 Ave neighs/atom = 1.655 Neighbor list builds = 26 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 332.642492904403, Press = 112.521097784267 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.803 | 5.803 | 5.803 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 24000 166.54564 166.54564 -4.2031616 -4.2031616 330.32514 330.32514 10958543 10958543 16.167243 16.167243 25000 167.77966 167.77966 -3.1740656 -3.1740656 330.72157 330.72157 12896042 12896042 14.084379 14.084379 Loop time of 1.25609 on 1 procs for 1000 steps with 4000 atoms Performance: 68.785 ns/day, 0.349 hours/ns, 796.119 timesteps/s 43.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.75738 | 0.75738 | 0.75738 | 0.0 | 60.30 Neigh | 0.039816 | 0.039816 | 0.039816 | 0.0 | 3.17 Comm | 0.011677 | 0.011677 | 0.011677 | 0.0 | 0.93 Output | 3.6001e-05 | 3.6001e-05 | 3.6001e-05 | 0.0 | 0.00 Modify | 0.37416 | 0.37416 | 0.37416 | 0.0 | 29.79 Other | | 0.07303 | | | 5.81 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 1119 ave 1119 max 1119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 5534 ave 5534 max 5534 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 5534 Ave neighs/atom = 1.3835 Neighbor list builds = 27 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 332.681720958702, Press = 107.687365736329 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.89 | 5.89 | 5.89 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 25000 167.77966 167.77966 -3.1740656 -3.1740656 330.72157 330.72157 12896042 12896042 14.084379 14.084379 26000 170.92721 170.92721 -2.4454671 -2.4454671 335.40121 335.40121 15168094 15168094 12.208412 12.208412 Loop time of 1.13559 on 1 procs for 1000 steps with 4000 atoms Performance: 76.084 ns/day, 0.315 hours/ns, 880.603 timesteps/s 44.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.66924 | 0.66924 | 0.66924 | 0.0 | 58.93 Neigh | 0.10134 | 0.10134 | 0.10134 | 0.0 | 8.92 Comm | 0.010935 | 0.010935 | 0.010935 | 0.0 | 0.96 Output | 2.5988e-05 | 2.5988e-05 | 2.5988e-05 | 0.0 | 0.00 Modify | 0.30166 | 0.30166 | 0.30166 | 0.0 | 26.56 Other | | 0.05239 | | | 4.61 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 1039 ave 1039 max 1039 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 4546 ave 4546 max 4546 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 4546 Ave neighs/atom = 1.1365 Neighbor list builds = 29 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 332.702027613916, Press = 103.202385196582 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.989 | 5.989 | 5.989 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 26000 170.92721 170.92721 -2.4454671 -2.4454671 335.40121 335.40121 15168094 15168094 12.208412 12.208412 27000 171.48839 171.48839 -2.3880709 -2.3880709 336.3758 336.3758 17835501 17835501 10.355621 10.355621 Loop time of 1.06727 on 1 procs for 1000 steps with 4000 atoms Performance: 80.954 ns/day, 0.296 hours/ns, 936.967 timesteps/s 44.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.6168 | 0.6168 | 0.6168 | 0.0 | 57.79 Neigh | 0.059621 | 0.059621 | 0.059621 | 0.0 | 5.59 Comm | 0.03026 | 0.03026 | 0.03026 | 0.0 | 2.84 Output | 3.2187e-05 | 3.2187e-05 | 3.2187e-05 | 0.0 | 0.00 Modify | 0.32859 | 0.32859 | 0.32859 | 0.0 | 30.79 Other | | 0.03198 | | | 3.00 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 973 ave 973 max 973 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 3912 ave 3912 max 3912 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 3912 Ave neighs/atom = 0.978 Neighbor list builds = 30 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 332.716493131094, Press = 99.0346079978705 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 6.06 | 6.06 | 6.06 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 27000 171.48839 171.48839 -2.3880709 -2.3880709 336.3758 336.3758 17835501 17835501 10.355621 10.355621 28000 163.6442 163.6442 -2.0456001 -2.0456001 320.53815 320.53815 20967440 20967440 8.3728093 8.3728093 Loop time of 1.02494 on 1 procs for 1000 steps with 4000 atoms Performance: 84.298 ns/day, 0.285 hours/ns, 975.668 timesteps/s 45.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.57892 | 0.57892 | 0.57892 | 0.0 | 56.48 Neigh | 0.062774 | 0.062774 | 0.062774 | 0.0 | 6.12 Comm | 0.01027 | 0.01027 | 0.01027 | 0.0 | 1.00 Output | 3.1948e-05 | 3.1948e-05 | 3.1948e-05 | 0.0 | 0.00 Modify | 0.3607 | 0.3607 | 0.3607 | 0.0 | 35.19 Other | | 0.01224 | | | 1.19 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 917 ave 917 max 917 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 3390 ave 3390 max 3390 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 3390 Ave neighs/atom = 0.8475 Neighbor list builds = 31 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 332.722049999783, Press = 95.1565748506874 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 6.178 | 6.178 | 6.178 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 28000 163.6442 163.6442 -2.0456001 -2.0456001 320.53815 320.53815 20967440 20967440 8.3728093 8.3728093 29000 168.65029 168.65029 -1.8166106 -1.8166106 329.77978 329.77978 24619130 24619130 7.4023215 7.4023215 Loop time of 1.10457 on 1 procs for 1000 steps with 4000 atoms Performance: 78.221 ns/day, 0.307 hours/ns, 905.330 timesteps/s 42.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.60978 | 0.60978 | 0.60978 | 0.0 | 55.20 Neigh | 0.084837 | 0.084837 | 0.084837 | 0.0 | 7.68 Comm | 0.010318 | 0.010318 | 0.010318 | 0.0 | 0.93 Output | 2.5988e-05 | 2.5988e-05 | 2.5988e-05 | 0.0 | 0.00 Modify | 0.3667 | 0.3667 | 0.3667 | 0.0 | 33.20 Other | | 0.03291 | | | 2.98 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 853 ave 853 max 853 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 2784 ave 2784 max 2784 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 2784 Ave neighs/atom = 0.696 Neighbor list builds = 31 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 332.6443492392, Press = 91.5401786027616 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 6.308 | 6.308 | 6.308 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 29000 168.65029 168.65029 -1.8166106 -1.8166106 329.77978 329.77978 24619130 24619130 7.4023215 7.4023215 30000 170.62741 170.62741 -1.5391497 -1.5391497 333.06788 333.06788 28915849 28915849 6.3384525 6.3384525 Loop time of 1.08118 on 1 procs for 1000 steps with 4000 atoms Performance: 79.913 ns/day, 0.300 hours/ns, 924.917 timesteps/s 42.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.54022 | 0.54022 | 0.54022 | 0.0 | 49.97 Neigh | 0.10519 | 0.10519 | 0.10519 | 0.0 | 9.73 Comm | 0.009573 | 0.009573 | 0.009573 | 0.0 | 0.89 Output | 3.1948e-05 | 3.1948e-05 | 3.1948e-05 | 0.0 | 0.00 Modify | 0.39382 | 0.39382 | 0.39382 | 0.0 | 36.43 Other | | 0.03233 | | | 2.99 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 793 ave 793 max 793 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 2402 ave 2402 max 2402 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 2402 Ave neighs/atom = 0.6005 Neighbor list builds = 32 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 332.640055555716, Press = 88.166297152088 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 6.451 | 6.451 | 6.451 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 30000 170.62741 170.62741 -1.5391497 -1.5391497 333.06788 333.06788 28915849 28915849 6.3384525 6.3384525 31000 171.15104 171.15104 -1.2041255 -1.2041255 333.43275 333.43275 33957850 33957850 5.3855832 5.3855832 Loop time of 1.06265 on 1 procs for 1000 steps with 4000 atoms Performance: 81.306 ns/day, 0.295 hours/ns, 941.044 timesteps/s 41.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.48433 | 0.48433 | 0.48433 | 0.0 | 45.58 Neigh | 0.14648 | 0.14648 | 0.14648 | 0.0 | 13.78 Comm | 0.029064 | 0.029064 | 0.029064 | 0.0 | 2.74 Output | 3.7193e-05 | 3.7193e-05 | 3.7193e-05 | 0.0 | 0.00 Modify | 0.39085 | 0.39085 | 0.39085 | 0.0 | 36.78 Other | | 0.01189 | | | 1.12 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 758 ave 758 max 758 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 2138 ave 2138 max 2138 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 2138 Ave neighs/atom = 0.5345 Neighbor list builds = 34 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 332.649460324661, Press = 85.0121421442579 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 6.719 | 6.719 | 6.719 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 31000 171.15104 171.15104 -1.2041255 -1.2041255 333.43275 333.43275 33957850 33957850 5.3855832 5.3855832 32000 172.64553 172.64553 -1.0774079 -1.0774079 336.07881 336.07881 39867383 39867383 4.6498677 4.6498677 Loop time of 0.886804 on 1 procs for 1000 steps with 4000 atoms Performance: 97.429 ns/day, 0.246 hours/ns, 1127.645 timesteps/s 49.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.42098 | 0.42098 | 0.42098 | 0.0 | 47.47 Neigh | 0.11051 | 0.11051 | 0.11051 | 0.0 | 12.46 Comm | 0.049247 | 0.049247 | 0.049247 | 0.0 | 5.55 Output | 3.2902e-05 | 3.2902e-05 | 3.2902e-05 | 0.0 | 0.00 Modify | 0.27373 | 0.27373 | 0.27373 | 0.0 | 30.87 Other | | 0.03231 | | | 3.64 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 712 ave 712 max 712 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 1810 ave 1810 max 1810 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1810 Ave neighs/atom = 0.4525 Neighbor list builds = 35 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 332.675512538572, Press = 82.0590875871233 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 6.838 | 6.838 | 6.838 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 32000 172.64553 172.64553 -1.0774079 -1.0774079 336.07881 336.07881 39867383 39867383 4.6498677 4.6498677 33000 169.58162 169.58162 -0.79672573 -0.79672573 329.60846 329.60846 46804600 46804600 3.8807054 3.8807054 Loop time of 0.983331 on 1 procs for 1000 steps with 4000 atoms Performance: 87.865 ns/day, 0.273 hours/ns, 1016.952 timesteps/s 43.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.48672 | 0.48672 | 0.48672 | 0.0 | 49.50 Neigh | 0.083887 | 0.083887 | 0.083887 | 0.0 | 8.53 Comm | 0.058887 | 0.058887 | 0.058887 | 0.0 | 5.99 Output | 3.2187e-05 | 3.2187e-05 | 3.2187e-05 | 0.0 | 0.00 Modify | 0.3421 | 0.3421 | 0.3421 | 0.0 | 34.79 Other | | 0.01171 | | | 1.19 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 678 ave 678 max 678 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 1554 ave 1554 max 1554 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1554 Ave neighs/atom = 0.3885 Neighbor list builds = 37 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 332.714001924822, Press = 79.2902686806697 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 7.095 | 7.095 | 7.095 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 33000 169.58162 169.58162 -0.79672573 -0.79672573 329.60846 329.60846 46804600 46804600 3.8807054 3.8807054 34000 165.40025 165.40025 -0.75478537 -0.75478537 321.43819 321.43819 54886090 54886090 3.2175426 3.2175426 Loop time of 0.879414 on 1 procs for 1000 steps with 4000 atoms Performance: 98.247 ns/day, 0.244 hours/ns, 1137.121 timesteps/s 50.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.40168 | 0.40168 | 0.40168 | 0.0 | 45.68 Neigh | 0.12117 | 0.12117 | 0.12117 | 0.0 | 13.78 Comm | 0.0095997 | 0.0095997 | 0.0095997 | 0.0 | 1.09 Output | 2.5988e-05 | 2.5988e-05 | 2.5988e-05 | 0.0 | 0.00 Modify | 0.31472 | 0.31472 | 0.31472 | 0.0 | 35.79 Other | | 0.03221 | | | 3.66 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 655 ave 655 max 655 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 1284 ave 1284 max 1284 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1284 Ave neighs/atom = 0.321 Neighbor list builds = 39 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 332.663154081542, Press = 76.6892180443718 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 7.307 | 7.307 | 7.307 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 34000 165.40025 165.40025 -0.75478537 -0.75478537 321.43819 321.43819 54886090 54886090 3.2175426 3.2175426 35000 170.42635 170.42635 -0.86303233 -0.86303233 331.37093 331.37093 64354567 64354567 2.8328005 2.8328005 Loop time of 0.994459 on 1 procs for 1000 steps with 4000 atoms Performance: 86.881 ns/day, 0.276 hours/ns, 1005.572 timesteps/s 44.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.53566 | 0.53566 | 0.53566 | 0.0 | 53.86 Neigh | 0.18573 | 0.18573 | 0.18573 | 0.0 | 18.68 Comm | 0.028721 | 0.028721 | 0.028721 | 0.0 | 2.89 Output | 3.1948e-05 | 3.1948e-05 | 3.1948e-05 | 0.0 | 0.00 Modify | 0.23256 | 0.23256 | 0.23256 | 0.0 | 23.39 Other | | 0.01176 | | | 1.18 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 649 ave 649 max 649 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 1120 ave 1120 max 1120 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1120 Ave neighs/atom = 0.28 Neighbor list builds = 41 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 332.65586018224, Press = 74.2437546061289 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 7.615 | 7.615 | 7.615 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 35000 170.42635 170.42635 -0.86303233 -0.86303233 331.37093 331.37093 64354567 64354567 2.8328005 2.8328005 36000 172.66734 172.66734 -0.57838795 -0.57838795 335.15562 335.15562 75408168 75408168 2.4414343 2.4414343 Loop time of 0.878113 on 1 procs for 1000 steps with 4000 atoms Performance: 98.393 ns/day, 0.244 hours/ns, 1138.806 timesteps/s 49.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.42534 | 0.42534 | 0.42534 | 0.0 | 48.44 Neigh | 0.090332 | 0.090332 | 0.090332 | 0.0 | 10.29 Comm | 0.0087881 | 0.0087881 | 0.0087881 | 0.0 | 1.00 Output | 3.2187e-05 | 3.2187e-05 | 3.2187e-05 | 0.0 | 0.00 Modify | 0.33203 | 0.33203 | 0.33203 | 0.0 | 37.81 Other | | 0.02158 | | | 2.46 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 609 ave 609 max 609 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 930 ave 930 max 930 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 930 Ave neighs/atom = 0.2325 Neighbor list builds = 42 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 332.620841224087, Press = 71.940714240029 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 8.043 | 8.043 | 8.043 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 36000 172.66734 172.66734 -0.57838795 -0.57838795 335.15562 335.15562 75408168 75408168 2.4414343 2.4414343 37000 172.23093 172.23093 -0.46941679 -0.46941679 334.10054 334.10054 88381134 88381134 2.0851759 2.0851759 Loop time of 0.966755 on 1 procs for 1000 steps with 4000 atoms Performance: 89.371 ns/day, 0.269 hours/ns, 1034.388 timesteps/s 44.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.38905 | 0.38905 | 0.38905 | 0.0 | 40.24 Neigh | 0.25611 | 0.25611 | 0.25611 | 0.0 | 26.49 Comm | 0.0086064 | 0.0086064 | 0.0086064 | 0.0 | 0.89 Output | 3.1948e-05 | 3.1948e-05 | 3.1948e-05 | 0.0 | 0.00 Modify | 0.3019 | 0.3019 | 0.3019 | 0.0 | 31.23 Other | | 0.01105 | | | 1.14 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 584 ave 584 max 584 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 802 ave 802 max 802 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 802 Ave neighs/atom = 0.2005 Neighbor list builds = 44 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 332.611177300142, Press = 69.7694634339128 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 8.422 | 8.422 | 8.422 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 37000 172.23093 172.23093 -0.46941679 -0.46941679 334.10054 334.10054 88381134 88381134 2.0851759 2.0851759 38000 174.61929 174.61929 -0.35307768 -0.35307768 338.49592 338.49592 1.0359397e+08 1.0359397e+08 1.7973518 1.7973518 Loop time of 0.902414 on 1 procs for 1000 steps with 4000 atoms Performance: 95.743 ns/day, 0.251 hours/ns, 1108.139 timesteps/s 48.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.37976 | 0.37976 | 0.37976 | 0.0 | 42.08 Neigh | 0.14782 | 0.14782 | 0.14782 | 0.0 | 16.38 Comm | 0.028726 | 0.028726 | 0.028726 | 0.0 | 3.18 Output | 3.2902e-05 | 3.2902e-05 | 3.2902e-05 | 0.0 | 0.00 Modify | 0.33461 | 0.33461 | 0.33461 | 0.0 | 37.08 Other | | 0.01146 | | | 1.27 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 556 ave 556 max 556 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 662 ave 662 max 662 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 662 Ave neighs/atom = 0.1655 Neighbor list builds = 46 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 332.634499278903, Press = 67.7197319191873 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 8.944 | 8.944 | 8.944 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 38000 174.61929 174.61929 -0.35307768 -0.35307768 338.49592 338.49592 1.0359397e+08 1.0359397e+08 1.7973518 1.7973518 39000 172.06857 172.06857 -0.38334047 -0.38334047 333.61991 333.61991 1.2137609e+08 1.2137609e+08 1.5114898 1.5114898 Loop time of 0.741802 on 1 procs for 1000 steps with 4000 atoms Performance: 116.473 ns/day, 0.206 hours/ns, 1348.069 timesteps/s 59.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.27359 | 0.27359 | 0.27359 | 0.0 | 36.88 Neigh | 0.11476 | 0.11476 | 0.11476 | 0.0 | 15.47 Comm | 0.0082743 | 0.0082743 | 0.0082743 | 0.0 | 1.12 Output | 3.2902e-05 | 3.2902e-05 | 3.2902e-05 | 0.0 | 0.00 Modify | 0.33389 | 0.33389 | 0.33389 | 0.0 | 45.01 Other | | 0.01125 | | | 1.52 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 522 ave 522 max 522 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 540 ave 540 max 540 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 540 Ave neighs/atom = 0.135 Neighbor list builds = 46 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 332.647654318376, Press = 65.78185387522 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 9.522 | 9.522 | 9.522 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 39000 172.06857 172.06857 -0.38334047 -0.38334047 333.61991 333.61991 1.2137609e+08 1.2137609e+08 1.5114898 1.5114898 40000 169.89481 169.89481 -0.32328198 -0.32328198 329.29844 329.29844 1.42131e+08 1.42131e+08 1.276473 1.276473 Loop time of 0.582161 on 1 procs for 1000 steps with 4000 atoms Performance: 148.413 ns/day, 0.162 hours/ns, 1717.737 timesteps/s 75.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.2051 | 0.2051 | 0.2051 | 0.0 | 35.23 Neigh | 0.14758 | 0.14758 | 0.14758 | 0.0 | 25.35 Comm | 0.0081487 | 0.0081487 | 0.0081487 | 0.0 | 1.40 Output | 3.1948e-05 | 3.1948e-05 | 3.1948e-05 | 0.0 | 0.01 Modify | 0.21044 | 0.21044 | 0.21044 | 0.0 | 36.15 Other | | 0.01086 | | | 1.87 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 502 ave 502 max 502 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 492 ave 492 max 492 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 492 Ave neighs/atom = 0.123 Neighbor list builds = 49 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 332.63632917729, Press = 63.9474885454444 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 10.16 | 10.16 | 10.16 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 40000 169.89481 169.89481 -0.32328198 -0.32328198 329.29844 329.29844 1.42131e+08 1.42131e+08 1.276473 1.276473 41000 170.31165 170.31165 -0.2864203 -0.2864203 330.03354 330.03354 1.6645493e+08 1.6645493e+08 1.0949797 1.0949797 Loop time of 0.690389 on 1 procs for 1000 steps with 4000 atoms Performance: 125.147 ns/day, 0.192 hours/ns, 1448.459 timesteps/s 69.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.26249 | 0.26249 | 0.26249 | 0.0 | 38.02 Neigh | 0.16128 | 0.16128 | 0.16128 | 0.0 | 23.36 Comm | 0.0085044 | 0.0085044 | 0.0085044 | 0.0 | 1.23 Output | 3.2187e-05 | 3.2187e-05 | 3.2187e-05 | 0.0 | 0.00 Modify | 0.24685 | 0.24685 | 0.24685 | 0.0 | 35.76 Other | | 0.01123 | | | 1.63 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 474 ave 474 max 474 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 442 ave 442 max 442 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 442 Ave neighs/atom = 0.1105 Neighbor list builds = 52 Dangerous builds = 0 if "${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: 0:01:56