# 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 ${neigh_skin} bin neighbor 2 bin # create a supercell with cubic lattice (fcc, bcc, sc, or diamond) # using 10*10*10 conventional (orthogonal) unit cells variable latticeconst_converted equal 2.855324655771256*${_u_distance} variable latticeconst_converted equal 2.855324655771256*1 lattice bcc ${latticeconst_converted} lattice bcc 2.85532465577126 Lattice spacing in x,y,z = 2.85532 2.85532 2.85532 region simbox block 0 10 0 10 0 10 units lattice create_box 1 simbox Created orthogonal box = (0 0 0) to (28.5532 28.5532 28.5532) 1 by 1 by 1 MPI processor grid create_atoms 1 box Created 2000 atoms create_atoms CPU = 0.000323057 secs variable mass_converted equal 55.845*${_u_mass} variable mass_converted equal 55.845*1 # specify which KIM Model to use pair_style kim EAM_MagneticCubic_MendelevHanSrolovitz_2003_Fe__MO_856295952425_002 WARNING: KIM Model does not provide `partialParticleVirial'; virial per atom will be zero (src/KIM/pair_kim.cpp:1089) pair_coeff * * Fe mass 1 ${mass_converted} mass 1 55.845 # initial volume variable v equal vol # assign formula variable V0 equal ${v} # evaluate initial value variable V0 equal 23279.1161097207 variable V0_metal equal ${V0}/(${_u_distance}*${_u_distance}*${_u_distance}) variable V0_metal equal 23279.1161097207/(${_u_distance}*${_u_distance}*${_u_distance}) variable V0_metal equal 23279.1161097207/(1*${_u_distance}*${_u_distance}) variable V0_metal equal 23279.1161097207/(1*1*${_u_distance}) variable V0_metal equal 23279.1161097207/(1*1*1) variable V0_metal_times1000 equal ${V0_metal}*1000 variable V0_metal_times1000 equal 23279.1161097207*1000 print "Initial system volume: ${V0_metal} Angstroms^3" Initial system volume: 23279.1161097207 Angstroms^3 # set the time step to 0.001 picoseconds variable timestep_converted equal 0.001*${_u_time} variable timestep_converted equal 0.001*1 timestep ${timestep_converted} timestep 0.001 variable temp_converted equal 253.15*${_u_temperature} variable temp_converted equal 253.15*1 variable Tdamp_converted equal 0.1*${_u_time} variable Tdamp_converted equal 0.1*1 variable press_converted equal 0.0*${_u_pressure} variable press_converted equal 0.0*1 variable Pdamp_converted equal 1*${_u_time} variable Pdamp_converted equal 1*1 # create initial velocities consistent with the chosen temperature velocity all create ${temp_converted} 17 mom yes rot yes velocity all create 253.15 17 mom yes rot yes # set NPT ensemble for all atoms fix ensemble all npt temp ${temp_converted} ${temp_converted} ${Tdamp_converted} iso ${press_converted} ${press_converted} ${Pdamp_converted} fix ensemble all npt temp 253.15 ${temp_converted} ${Tdamp_converted} iso ${press_converted} ${press_converted} ${Pdamp_converted} fix ensemble all npt temp 253.15 253.15 ${Tdamp_converted} iso ${press_converted} ${press_converted} ${Pdamp_converted} fix ensemble all npt temp 253.15 253.15 0.1 iso ${press_converted} ${press_converted} ${Pdamp_converted} fix ensemble all npt temp 253.15 253.15 0.1 iso 0 ${press_converted} ${Pdamp_converted} fix ensemble all npt temp 253.15 253.15 0.1 iso 0 0 ${Pdamp_converted} fix ensemble all npt temp 253.15 253.15 0.1 iso 0 0 1 # compute the time averages of pressure, temperature, and volume, respectively # ignore the first 5000 timesteps variable etotal_metal equal etotal/${_u_energy} variable etotal_metal equal etotal/1 variable pe_metal equal pe/${_u_energy} variable pe_metal equal pe/1 variable T_metal equal temp/${_u_temperature} variable T_metal equal temp/1 variable V_metal equal vol/(${_u_distance}*${_u_distance}*${_u_distance}) variable V_metal equal vol/(1*${_u_distance}*${_u_distance}) variable V_metal equal vol/(1*1*${_u_distance}) variable V_metal equal vol/(1*1*1) variable P_metal equal press/${_u_pressure} variable P_metal equal press/1 fix avgmyTemp all ave/time 5 20 100 v_T_metal ave running start 5000 fix avgmyPress all ave/time 5 20 100 v_P_metal ave running start 5000 fix avgmyVol all ave/time 5 20 100 v_V_metal ave running start 5000 # extract fix quantities into variables so they can be used in if-else logic later. variable T equal f_avgmyTemp variable P equal f_avgmyPress variable V equal f_avgmyVol # set error bounds for temperature and pressure in original metal units (K and bar) variable T_low equal "253.15 - 0.2" variable T_up equal "253.15 + 0.2" variable P_low equal "0.0 - 0.2" variable P_up equal "0.0 + 0.2" # print to logfile every 1000 timesteps thermo_style custom step etotal v_etotal_metal pe v_pe_metal temp v_T_metal vol v_V_metal press v_P_metal thermo 1000 # Run a simulation for at most 2000*1000 timesteps. At each 1000th time step, check # whether the temperature and pressure have converged. If yes, break. label top variable a loop 2000 run 1000 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 7.3 ghost atom cutoff = 7.3 binsize = 3.65, bins = 8 8 8 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 7.3 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Per MPI rank memory allocation (min/avg/max) = 4.195 | 4.195 | 4.195 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 0 -8179.4585 -8179.4585 -8244.8702 -8244.8702 253.15 253.15 23279.116 23279.116 3001.2214 3001.2214 1000 -8110.6183 -8110.6183 -8170.9242 -8170.9242 233.39007 233.39007 23361.167 23361.167 -1161.163 -1161.163 Loop time of 15.1106 on 1 procs for 1000 steps with 2000 atoms Performance: 5.718 ns/day, 4.197 hours/ns, 66.179 timesteps/s 52.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 14.917 | 14.917 | 14.917 | 0.0 | 98.72 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.095024 | 0.095024 | 0.095024 | 0.0 | 0.63 Output | 4.9114e-05 | 4.9114e-05 | 4.9114e-05 | 0.0 | 0.00 Modify | 0.084721 | 0.084721 | 0.084721 | 0.0 | 0.56 Other | | 0.01387 | | | 0.09 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5471 ave 5471 max 5471 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: 272000 ave 272000 max 272000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 272000 Ave neighs/atom = 136 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 0, Press = 0 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.195 | 4.195 | 4.195 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 1000 -8110.6183 -8110.6183 -8170.9242 -8170.9242 233.39007 233.39007 23361.167 23361.167 -1161.163 -1161.163 2000 -8110.1556 -8110.1556 -8178.893 -8178.893 266.021 266.021 23315.253 23315.253 1481.6109 1481.6109 Loop time of 16.3268 on 1 procs for 1000 steps with 2000 atoms Performance: 5.292 ns/day, 4.535 hours/ns, 61.249 timesteps/s 49.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 16.035 | 16.035 | 16.035 | 0.0 | 98.21 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.075382 | 0.075382 | 0.075382 | 0.0 | 0.46 Output | 4.0054e-05 | 4.0054e-05 | 4.0054e-05 | 0.0 | 0.00 Modify | 0.18384 | 0.18384 | 0.18384 | 0.0 | 1.13 Other | | 0.03289 | | | 0.20 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5437 ave 5437 max 5437 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 277386 ave 277386 max 277386 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 277386 Ave neighs/atom = 138.693 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 0, Press = 0 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.195 | 4.195 | 4.195 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 2000 -8110.1556 -8110.1556 -8178.893 -8178.893 266.021 266.021 23315.253 23315.253 1481.6109 1481.6109 3000 -8111.2536 -8111.2536 -8173.7556 -8173.7556 241.88936 241.88936 23390.585 23390.585 -3051.1796 -3051.1796 Loop time of 15.0584 on 1 procs for 1000 steps with 2000 atoms Performance: 5.738 ns/day, 4.183 hours/ns, 66.408 timesteps/s 53.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 14.786 | 14.786 | 14.786 | 0.0 | 98.19 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.095554 | 0.095554 | 0.095554 | 0.0 | 0.63 Output | 4.077e-05 | 4.077e-05 | 4.077e-05 | 0.0 | 0.00 Modify | 0.14404 | 0.14404 | 0.14404 | 0.0 | 0.96 Other | | 0.03304 | | | 0.22 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5467 ave 5467 max 5467 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 276916 ave 276916 max 276916 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 276916 Ave neighs/atom = 138.458 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 0, Press = 0 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.195 | 4.195 | 4.195 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 3000 -8111.2536 -8111.2536 -8173.7556 -8173.7556 241.88936 241.88936 23390.585 23390.585 -3051.1796 -3051.1796 4000 -8109.5666 -8109.5666 -8176.333 -8176.333 258.39292 258.39292 23357.412 23357.412 -1087.3004 -1087.3004 Loop time of 13.4723 on 1 procs for 1000 steps with 2000 atoms Performance: 6.413 ns/day, 3.742 hours/ns, 74.226 timesteps/s 60.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 13.178 | 13.178 | 13.178 | 0.0 | 97.82 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.11637 | 0.11637 | 0.11637 | 0.0 | 0.86 Output | 3.6955e-05 | 3.6955e-05 | 3.6955e-05 | 0.0 | 0.00 Modify | 0.12432 | 0.12432 | 0.12432 | 0.0 | 0.92 Other | | 0.05316 | | | 0.39 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5469 ave 5469 max 5469 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 276074 ave 276074 max 276074 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 276074 Ave neighs/atom = 138.037 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 0, Press = 0 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.195 | 4.195 | 4.195 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 4000 -8109.5666 -8109.5666 -8176.333 -8176.333 258.39292 258.39292 23357.412 23357.412 -1087.3004 -1087.3004 5000 -8112.0711 -8112.0711 -8176.7815 -8176.7815 250.43585 250.43585 23327.155 23327.155 1179.8648 1179.8648 Loop time of 17.4207 on 1 procs for 1000 steps with 2000 atoms Performance: 4.960 ns/day, 4.839 hours/ns, 57.403 timesteps/s 46.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 17.21 | 17.21 | 17.21 | 0.0 | 98.79 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.054362 | 0.054362 | 0.054362 | 0.0 | 0.31 Output | 2.7895e-05 | 2.7895e-05 | 2.7895e-05 | 0.0 | 0.00 Modify | 0.14312 | 0.14312 | 0.14312 | 0.0 | 0.82 Other | | 0.01277 | | | 0.07 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5465 ave 5465 max 5465 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 276474 ave 276474 max 276474 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 276474 Ave neighs/atom = 138.237 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 253.450088696527, Press = 169.08981143631 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.195 | 4.195 | 4.195 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 5000 -8112.0711 -8112.0711 -8176.7815 -8176.7815 250.43585 250.43585 23327.155 23327.155 1179.8648 1179.8648 6000 -8109.3933 -8109.3933 -8175.8547 -8175.8547 257.21258 257.21258 23358.097 23358.097 -975.38731 -975.38731 Loop time of 18.785 on 1 procs for 1000 steps with 2000 atoms Performance: 4.599 ns/day, 5.218 hours/ns, 53.234 timesteps/s 43.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 18.545 | 18.545 | 18.545 | 0.0 | 98.72 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.069505 | 0.069505 | 0.069505 | 0.0 | 0.37 Output | 3.314e-05 | 3.314e-05 | 3.314e-05 | 0.0 | 0.00 Modify | 0.13753 | 0.13753 | 0.13753 | 0.0 | 0.73 Other | | 0.0326 | | | 0.17 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5471 ave 5471 max 5471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 276442 ave 276442 max 276442 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 276442 Ave neighs/atom = 138.221 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 252.423429138797, Press = 1.12658711598098 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.195 | 4.195 | 4.195 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 6000 -8109.3933 -8109.3933 -8175.8547 -8175.8547 257.21258 257.21258 23358.097 23358.097 -975.38731 -975.38731 7000 -8111.307 -8111.307 -8176.5917 -8176.5917 252.65876 252.65876 23341.104 23341.104 560.99719 560.99719 Loop time of 17.7198 on 1 procs for 1000 steps with 2000 atoms Performance: 4.876 ns/day, 4.922 hours/ns, 56.434 timesteps/s 45.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 17.515 | 17.515 | 17.515 | 0.0 | 98.85 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.064339 | 0.064339 | 0.064339 | 0.0 | 0.36 Output | 3.6001e-05 | 3.6001e-05 | 3.6001e-05 | 0.0 | 0.00 Modify | 0.12727 | 0.12727 | 0.12727 | 0.0 | 0.72 Other | | 0.01283 | | | 0.07 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5455 ave 5455 max 5455 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 276566 ave 276566 max 276566 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 276566 Ave neighs/atom = 138.283 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 252.516599490263, Press = -22.665901972813 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.195 | 4.195 | 4.195 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 7000 -8111.307 -8111.307 -8176.5917 -8176.5917 252.65876 252.65876 23341.104 23341.104 560.99719 560.99719 8000 -8111.016 -8111.016 -8175.1216 -8175.1216 248.09501 248.09501 23304.409 23304.409 2634.9822 2634.9822 Loop time of 18.361 on 1 procs for 1000 steps with 2000 atoms Performance: 4.706 ns/day, 5.100 hours/ns, 54.463 timesteps/s 45.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 17.973 | 17.973 | 17.973 | 0.0 | 97.89 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.055302 | 0.055302 | 0.055302 | 0.0 | 0.30 Output | 2.7895e-05 | 2.7895e-05 | 2.7895e-05 | 0.0 | 0.00 Modify | 0.28957 | 0.28957 | 0.28957 | 0.0 | 1.58 Other | | 0.04302 | | | 0.23 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5463 ave 5463 max 5463 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 276050 ave 276050 max 276050 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 276050 Ave neighs/atom = 138.025 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 252.910711618652, Press = 11.710664900011 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.195 | 4.195 | 4.195 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 8000 -8111.016 -8111.016 -8175.1216 -8175.1216 248.09501 248.09501 23304.409 23304.409 2634.9822 2634.9822 9000 -8107.8236 -8107.8236 -8173.6107 -8173.6107 254.60272 254.60272 23389.608 23389.608 -2740.6864 -2740.6864 Loop time of 18.3652 on 1 procs for 1000 steps with 2000 atoms Performance: 4.705 ns/day, 5.101 hours/ns, 54.451 timesteps/s 46.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 17.962 | 17.962 | 17.962 | 0.0 | 97.81 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.099653 | 0.099653 | 0.099653 | 0.0 | 0.54 Output | 2.9802e-05 | 2.9802e-05 | 2.9802e-05 | 0.0 | 0.00 Modify | 0.22982 | 0.22982 | 0.22982 | 0.0 | 1.25 Other | | 0.07321 | | | 0.40 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5458 ave 5458 max 5458 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 277050 ave 277050 max 277050 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 277050 Ave neighs/atom = 138.525 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 253.290258828224, Press = -2.04470343443184 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.195 | 4.195 | 4.195 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 9000 -8107.8236 -8107.8236 -8173.6107 -8173.6107 254.60272 254.60272 23389.608 23389.608 -2740.6864 -2740.6864 10000 -8111.8627 -8111.8627 -8176.8551 -8176.8551 251.52736 251.52736 23351.94 23351.94 -737.27929 -737.27929 Loop time of 17.2876 on 1 procs for 1000 steps with 2000 atoms Performance: 4.998 ns/day, 4.802 hours/ns, 57.845 timesteps/s 49.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 16.986 | 16.986 | 16.986 | 0.0 | 98.26 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.05614 | 0.05614 | 0.05614 | 0.0 | 0.32 Output | 2.2888e-05 | 2.2888e-05 | 2.2888e-05 | 0.0 | 0.00 Modify | 0.20916 | 0.20916 | 0.20916 | 0.0 | 1.21 Other | | 0.03598 | | | 0.21 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5460 ave 5460 max 5460 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 276378 ave 276378 max 276378 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 276378 Ave neighs/atom = 138.189 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 253.413767522841, Press = -11.0812203029413 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.195 | 4.195 | 4.195 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 10000 -8111.8627 -8111.8627 -8176.8551 -8176.8551 251.52736 251.52736 23351.94 23351.94 -737.27929 -737.27929 11000 -8112.2418 -8112.2418 -8175.9183 -8175.9183 246.43433 246.43433 23310.684 23310.684 2055.9448 2055.9448 Loop time of 16.6278 on 1 procs for 1000 steps with 2000 atoms Performance: 5.196 ns/day, 4.619 hours/ns, 60.140 timesteps/s 50.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 16.368 | 16.368 | 16.368 | 0.0 | 98.44 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.055757 | 0.055757 | 0.055757 | 0.0 | 0.34 Output | 2.8849e-05 | 2.8849e-05 | 2.8849e-05 | 0.0 | 0.00 Modify | 0.19085 | 0.19085 | 0.19085 | 0.0 | 1.15 Other | | 0.01294 | | | 0.08 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5457 ave 5457 max 5457 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 276268 ave 276268 max 276268 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 276268 Ave neighs/atom = 138.134 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 253.1896638843, Press = 4.05235184703969 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.195 | 4.195 | 4.195 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 11000 -8112.2418 -8112.2418 -8175.9183 -8175.9183 246.43433 246.43433 23310.684 23310.684 2055.9448 2055.9448 12000 -8110.5827 -8110.5827 -8174.6081 -8174.6081 247.78484 247.78484 23374.58 23374.58 -2362.5049 -2362.5049 Loop time of 16.389 on 1 procs for 1000 steps with 2000 atoms Performance: 5.272 ns/day, 4.553 hours/ns, 61.016 timesteps/s 49.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 16.151 | 16.151 | 16.151 | 0.0 | 98.55 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.055082 | 0.055082 | 0.055082 | 0.0 | 0.34 Output | 2.8133e-05 | 2.8133e-05 | 2.8133e-05 | 0.0 | 0.00 Modify | 0.16909 | 0.16909 | 0.16909 | 0.0 | 1.03 Other | | 0.01343 | | | 0.08 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5462 ave 5462 max 5462 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 276876 ave 276876 max 276876 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 276876 Ave neighs/atom = 138.438 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 253.33970474031, Press = 0.435536598145215 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.195 | 4.195 | 4.195 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 12000 -8110.5827 -8110.5827 -8174.6081 -8174.6081 247.78484 247.78484 23374.58 23374.58 -2362.5049 -2362.5049 13000 -8108.8501 -8108.8501 -8176.641 -8176.641 262.35787 262.35787 23343.539 23343.539 75.165796 75.165796 Loop time of 16.107 on 1 procs for 1000 steps with 2000 atoms Performance: 5.364 ns/day, 4.474 hours/ns, 62.085 timesteps/s 50.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 15.791 | 15.791 | 15.791 | 0.0 | 98.04 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.075739 | 0.075739 | 0.075739 | 0.0 | 0.47 Output | 2.8133e-05 | 2.8133e-05 | 2.8133e-05 | 0.0 | 0.00 Modify | 0.18757 | 0.18757 | 0.18757 | 0.0 | 1.16 Other | | 0.05296 | | | 0.33 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5450 ave 5450 max 5450 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 276368 ave 276368 max 276368 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 276368 Ave neighs/atom = 138.184 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 253.415192771582, Press = -3.78539508167699 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.195 | 4.195 | 4.195 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 13000 -8108.8501 -8108.8501 -8176.641 -8176.641 262.35787 262.35787 23343.539 23343.539 75.165796 75.165796 14000 -8112.4901 -8112.4901 -8178.4396 -8178.4396 255.23167 255.23167 23338.892 23338.892 -14.280661 -14.280661 Loop time of 16.2363 on 1 procs for 1000 steps with 2000 atoms Performance: 5.321 ns/day, 4.510 hours/ns, 61.590 timesteps/s 49.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 15.892 | 15.892 | 15.892 | 0.0 | 97.88 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.10407 | 0.10407 | 0.10407 | 0.0 | 0.64 Output | 2.6941e-05 | 2.6941e-05 | 2.6941e-05 | 0.0 | 0.00 Modify | 0.22765 | 0.22765 | 0.22765 | 0.0 | 1.40 Other | | 0.01258 | | | 0.08 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5452 ave 5452 max 5452 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 276304 ave 276304 max 276304 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 276304 Ave neighs/atom = 138.152 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 253.553350057795, Press = 2.25025411189151 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.195 | 4.195 | 4.195 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 14000 -8112.4901 -8112.4901 -8178.4396 -8178.4396 255.23167 255.23167 23338.892 23338.892 -14.280661 -14.280661 15000 -8108.8469 -8108.8469 -8174.6753 -8174.6753 254.76255 254.76255 23378.658 23378.658 -1871.1661 -1871.1661 Loop time of 16.0397 on 1 procs for 1000 steps with 2000 atoms Performance: 5.387 ns/day, 4.455 hours/ns, 62.345 timesteps/s 50.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 15.823 | 15.823 | 15.823 | 0.0 | 98.65 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.07619 | 0.07619 | 0.07619 | 0.0 | 0.48 Output | 0.00010204 | 0.00010204 | 0.00010204 | 0.0 | 0.00 Modify | 0.1074 | 0.1074 | 0.1074 | 0.0 | 0.67 Other | | 0.03251 | | | 0.20 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5469 ave 5469 max 5469 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 276446 ave 276446 max 276446 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 276446 Ave neighs/atom = 138.223 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 253.608718047108, Press = -3.44610167963728 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.195 | 4.195 | 4.195 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 15000 -8108.8469 -8108.8469 -8174.6753 -8174.6753 254.76255 254.76255 23378.658 23378.658 -1871.1661 -1871.1661 16000 -8110.2047 -8110.2047 -8176.0369 -8176.0369 254.7776 254.7776 23323.519 23323.519 1440.3471 1440.3471 Loop time of 16.0847 on 1 procs for 1000 steps with 2000 atoms Performance: 5.372 ns/day, 4.468 hours/ns, 62.171 timesteps/s 50.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 15.79 | 15.79 | 15.79 | 0.0 | 98.17 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.13497 | 0.13497 | 0.13497 | 0.0 | 0.84 Output | 2.9802e-05 | 2.9802e-05 | 2.9802e-05 | 0.0 | 0.00 Modify | 0.1467 | 0.1467 | 0.1467 | 0.0 | 0.91 Other | | 0.01313 | | | 0.08 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5449 ave 5449 max 5449 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 276236 ave 276236 max 276236 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 276236 Ave neighs/atom = 138.118 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 253.650396469927, Press = -0.316100970447078 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.195 | 4.195 | 4.195 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 16000 -8110.2047 -8110.2047 -8176.0369 -8176.0369 254.7776 254.7776 23323.519 23323.519 1440.3471 1440.3471 17000 -8109.7416 -8109.7416 -8175.2351 -8175.2351 253.46649 253.46649 23368.73 23368.73 -1512.1025 -1512.1025 Loop time of 16.1511 on 1 procs for 1000 steps with 2000 atoms Performance: 5.349 ns/day, 4.486 hours/ns, 61.915 timesteps/s 50.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 15.874 | 15.874 | 15.874 | 0.0 | 98.29 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.075023 | 0.075023 | 0.075023 | 0.0 | 0.46 Output | 2.7895e-05 | 2.7895e-05 | 2.7895e-05 | 0.0 | 0.00 Modify | 0.16901 | 0.16901 | 0.16901 | 0.0 | 1.05 Other | | 0.03258 | | | 0.20 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5463 ave 5463 max 5463 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 276662 ave 276662 max 276662 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 276662 Ave neighs/atom = 138.331 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 253.767895832121, Press = -2.58046831363161 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.195 | 4.195 | 4.195 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 17000 -8109.7416 -8109.7416 -8175.2351 -8175.2351 253.46649 253.46649 23368.73 23368.73 -1512.1025 -1512.1025 18000 -8113.619 -8113.619 -8178.1843 -8178.1843 249.87438 249.87438 23288.788 23288.788 3543.0205 3543.0205 Loop time of 16.3696 on 1 procs for 1000 steps with 2000 atoms Performance: 5.278 ns/day, 4.547 hours/ns, 61.089 timesteps/s 50.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 16.173 | 16.173 | 16.173 | 0.0 | 98.80 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.034797 | 0.034797 | 0.034797 | 0.0 | 0.21 Output | 2.7895e-05 | 2.7895e-05 | 2.7895e-05 | 0.0 | 0.00 Modify | 0.14884 | 0.14884 | 0.14884 | 0.0 | 0.91 Other | | 0.01311 | | | 0.08 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5455 ave 5455 max 5455 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 276434 ave 276434 max 276434 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 276434 Ave neighs/atom = 138.217 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 253.572070360279, Press = 0.679468098463421 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.195 | 4.195 | 4.195 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 18000 -8113.619 -8113.619 -8178.1843 -8178.1843 249.87438 249.87438 23288.788 23288.788 3543.0205 3543.0205 19000 -8111.2149 -8111.2149 -8176.7972 -8176.7972 253.81032 253.81032 23371.341 23371.341 -1903.3783 -1903.3783 Loop time of 16.2872 on 1 procs for 1000 steps with 2000 atoms Performance: 5.305 ns/day, 4.524 hours/ns, 61.398 timesteps/s 50.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 16.035 | 16.035 | 16.035 | 0.0 | 98.45 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.055042 | 0.055042 | 0.055042 | 0.0 | 0.34 Output | 2.7895e-05 | 2.7895e-05 | 2.7895e-05 | 0.0 | 0.00 Modify | 0.15395 | 0.15395 | 0.15395 | 0.0 | 0.95 Other | | 0.043 | | | 0.26 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5467 ave 5467 max 5467 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 276962 ave 276962 max 276962 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 276962 Ave neighs/atom = 138.481 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 253.542193409602, Press = 2.36258670581781 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.195 | 4.195 | 4.195 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 19000 -8111.2149 -8111.2149 -8176.7972 -8176.7972 253.81032 253.81032 23371.341 23371.341 -1903.3783 -1903.3783 20000 -8106.7459 -8106.7459 -8175.38 -8175.38 265.62124 265.62124 23351.161 23351.161 -372.72769 -372.72769 Loop time of 16.1382 on 1 procs for 1000 steps with 2000 atoms Performance: 5.354 ns/day, 4.483 hours/ns, 61.965 timesteps/s 50.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 15.882 | 15.882 | 15.882 | 0.0 | 98.41 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.094682 | 0.094682 | 0.094682 | 0.0 | 0.59 Output | 2.8133e-05 | 2.8133e-05 | 2.8133e-05 | 0.0 | 0.00 Modify | 0.14905 | 0.14905 | 0.14905 | 0.0 | 0.92 Other | | 0.01285 | | | 0.08 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5457 ave 5457 max 5457 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 276102 ave 276102 max 276102 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 276102 Ave neighs/atom = 138.051 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 253.591590574353, Press = -4.32264409476426 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.195 | 4.195 | 4.195 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 20000 -8106.7459 -8106.7459 -8175.38 -8175.38 265.62124 265.62124 23351.161 23351.161 -372.72769 -372.72769 21000 -8111.119 -8111.119 -8176.3198 -8176.3198 252.33352 252.33352 23327.093 23327.093 855.38517 855.38517 Loop time of 15.8452 on 1 procs for 1000 steps with 2000 atoms Performance: 5.453 ns/day, 4.401 hours/ns, 63.111 timesteps/s 50.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 15.49 | 15.49 | 15.49 | 0.0 | 97.76 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.13513 | 0.13513 | 0.13513 | 0.0 | 0.85 Output | 2.9087e-05 | 2.9087e-05 | 2.9087e-05 | 0.0 | 0.00 Modify | 0.20669 | 0.20669 | 0.20669 | 0.0 | 1.30 Other | | 0.01289 | | | 0.08 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5467 ave 5467 max 5467 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 276582 ave 276582 max 276582 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 276582 Ave neighs/atom = 138.291 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 253.703957242141, Press = 0.0270709193224972 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.195 | 4.195 | 4.195 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 21000 -8111.119 -8111.119 -8176.3198 -8176.3198 252.33352 252.33352 23327.093 23327.093 855.38517 855.38517 22000 -8107.5647 -8107.5647 -8175.2298 -8175.2298 261.87084 261.87084 23361.503 23361.503 -1024.7148 -1024.7148 Loop time of 16.2212 on 1 procs for 1000 steps with 2000 atoms Performance: 5.326 ns/day, 4.506 hours/ns, 61.648 timesteps/s 49.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 16.005 | 16.005 | 16.005 | 0.0 | 98.67 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.055119 | 0.055119 | 0.055119 | 0.0 | 0.34 Output | 2.8849e-05 | 2.8849e-05 | 2.8849e-05 | 0.0 | 0.00 Modify | 0.14833 | 0.14833 | 0.14833 | 0.0 | 0.91 Other | | 0.01291 | | | 0.08 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5455 ave 5455 max 5455 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 276654 ave 276654 max 276654 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 276654 Ave neighs/atom = 138.327 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 253.716686693647, Press = 0.681662505259377 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.195 | 4.195 | 4.195 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 22000 -8107.5647 -8107.5647 -8175.2298 -8175.2298 261.87084 261.87084 23361.503 23361.503 -1024.7148 -1024.7148 23000 -8112.0803 -8112.0803 -8176.9519 -8176.9519 251.05969 251.05969 23344.178 23344.178 159.81782 159.81782 Loop time of 15.6646 on 1 procs for 1000 steps with 2000 atoms Performance: 5.516 ns/day, 4.351 hours/ns, 63.838 timesteps/s 51.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 15.361 | 15.361 | 15.361 | 0.0 | 98.06 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.10741 | 0.10741 | 0.10741 | 0.0 | 0.69 Output | 2.2173e-05 | 2.2173e-05 | 2.2173e-05 | 0.0 | 0.00 Modify | 0.18217 | 0.18217 | 0.18217 | 0.0 | 1.16 Other | | 0.01375 | | | 0.09 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5458 ave 5458 max 5458 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 276362 ave 276362 max 276362 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 276362 Ave neighs/atom = 138.181 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 253.728704886477, Press = -4.39711528493637 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.195 | 4.195 | 4.195 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 23000 -8112.0803 -8112.0803 -8176.9519 -8176.9519 251.05969 251.05969 23344.178 23344.178 159.81782 159.81782 24000 -8112.9239 -8112.9239 -8177.2958 -8177.2958 249.12567 249.12567 23290.587 23290.587 3766.2185 3766.2185 Loop time of 18.239 on 1 procs for 1000 steps with 2000 atoms Performance: 4.737 ns/day, 5.066 hours/ns, 54.828 timesteps/s 44.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 17.855 | 17.855 | 17.855 | 0.0 | 97.89 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.10557 | 0.10557 | 0.10557 | 0.0 | 0.58 Output | 3.0041e-05 | 3.0041e-05 | 3.0041e-05 | 0.0 | 0.00 Modify | 0.24594 | 0.24594 | 0.24594 | 0.0 | 1.35 Other | | 0.03287 | | | 0.18 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5463 ave 5463 max 5463 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 276016 ave 276016 max 276016 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 276016 Ave neighs/atom = 138.008 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 253.690408032914, Press = 3.549899530404 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.195 | 4.195 | 4.195 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 24000 -8112.9239 -8112.9239 -8177.2958 -8177.2958 249.12567 249.12567 23290.587 23290.587 3766.2185 3766.2185 25000 -8109.0856 -8109.0856 -8174.7081 -8174.7081 253.96569 253.96569 23375.885 23375.885 -2085.0472 -2085.0472 Loop time of 17.5548 on 1 procs for 1000 steps with 2000 atoms Performance: 4.922 ns/day, 4.876 hours/ns, 56.965 timesteps/s 45.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 17.269 | 17.269 | 17.269 | 0.0 | 98.37 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.074603 | 0.074603 | 0.074603 | 0.0 | 0.42 Output | 2.7895e-05 | 2.7895e-05 | 2.7895e-05 | 0.0 | 0.00 Modify | 0.17784 | 0.17784 | 0.17784 | 0.0 | 1.01 Other | | 0.03297 | | | 0.19 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5461 ave 5461 max 5461 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 277056 ave 277056 max 277056 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 277056 Ave neighs/atom = 138.528 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 253.54750193822, Press = 0.17007106757218 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.195 | 4.195 | 4.195 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 25000 -8109.0856 -8109.0856 -8174.7081 -8174.7081 253.96569 253.96569 23375.885 23375.885 -2085.0472 -2085.0472 26000 -8109.8846 -8109.8846 -8177.1606 -8177.1606 260.36506 260.36506 23347.41 23347.41 -435.78943 -435.78943 Loop time of 18.6832 on 1 procs for 1000 steps with 2000 atoms Performance: 4.624 ns/day, 5.190 hours/ns, 53.524 timesteps/s 43.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 18.432 | 18.432 | 18.432 | 0.0 | 98.66 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.07517 | 0.07517 | 0.07517 | 0.0 | 0.40 Output | 2.2173e-05 | 2.2173e-05 | 2.2173e-05 | 0.0 | 0.00 Modify | 0.10298 | 0.10298 | 0.10298 | 0.0 | 0.55 Other | | 0.07288 | | | 0.39 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5465 ave 5465 max 5465 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 276214 ave 276214 max 276214 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 276214 Ave neighs/atom = 138.107 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 253.468559185148, Press = -2.66038949204379 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.195 | 4.195 | 4.195 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 26000 -8109.8846 -8109.8846 -8177.1606 -8177.1606 260.36506 260.36506 23347.41 23347.41 -435.78943 -435.78943 27000 -8113.2703 -8113.2703 -8176.8917 -8176.8917 246.22146 246.22146 23324.85 23324.85 1088.4052 1088.4052 Loop time of 16.879 on 1 procs for 1000 steps with 2000 atoms Performance: 5.119 ns/day, 4.689 hours/ns, 59.245 timesteps/s 48.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 16.613 | 16.613 | 16.613 | 0.0 | 98.42 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.085299 | 0.085299 | 0.085299 | 0.0 | 0.51 Output | 2.408e-05 | 2.408e-05 | 2.408e-05 | 0.0 | 0.00 Modify | 0.1479 | 0.1479 | 0.1479 | 0.0 | 0.88 Other | | 0.03283 | | | 0.19 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5461 ave 5461 max 5461 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 276318 ave 276318 max 276318 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 276318 Ave neighs/atom = 138.159 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 253.358623138306, Press = 1.44256734118468 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.195 | 4.195 | 4.195 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 27000 -8113.2703 -8113.2703 -8176.8917 -8176.8917 246.22146 246.22146 23324.85 23324.85 1088.4052 1088.4052 28000 -8112.0378 -8112.0378 -8175.4547 -8175.4547 245.42996 245.42996 23369.729 23369.729 -1769.6398 -1769.6398 Loop time of 17.5661 on 1 procs for 1000 steps with 2000 atoms Performance: 4.919 ns/day, 4.879 hours/ns, 56.928 timesteps/s 45.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 17.34 | 17.34 | 17.34 | 0.0 | 98.71 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.05487 | 0.05487 | 0.05487 | 0.0 | 0.31 Output | 2.7895e-05 | 2.7895e-05 | 2.7895e-05 | 0.0 | 0.00 Modify | 0.15811 | 0.15811 | 0.15811 | 0.0 | 0.90 Other | | 0.01304 | | | 0.07 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5463 ave 5463 max 5463 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 276544 ave 276544 max 276544 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 276544 Ave neighs/atom = 138.272 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 253.328705546686, Press = 0.331613215710509 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.195 | 4.195 | 4.195 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 28000 -8112.0378 -8112.0378 -8175.4547 -8175.4547 245.42996 245.42996 23369.729 23369.729 -1769.6398 -1769.6398 29000 -8107.2662 -8107.2662 -8173.0047 -8173.0047 254.41464 254.41464 23343.724 23343.724 368.47479 368.47479 Loop time of 17.1431 on 1 procs for 1000 steps with 2000 atoms Performance: 5.040 ns/day, 4.762 hours/ns, 58.332 timesteps/s 47.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 16.987 | 16.987 | 16.987 | 0.0 | 99.09 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.035186 | 0.035186 | 0.035186 | 0.0 | 0.21 Output | 2.3127e-05 | 2.3127e-05 | 2.3127e-05 | 0.0 | 0.00 Modify | 0.10819 | 0.10819 | 0.10819 | 0.0 | 0.63 Other | | 0.01307 | | | 0.08 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5449 ave 5449 max 5449 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 276124 ave 276124 max 276124 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 276124 Ave neighs/atom = 138.062 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 253.341062506669, Press = -1.14718960783777 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.195 | 4.195 | 4.195 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 29000 -8107.2662 -8107.2662 -8173.0047 -8173.0047 254.41464 254.41464 23343.724 23343.724 368.47479 368.47479 30000 -8111.529 -8111.529 -8176.6075 -8176.6075 251.86028 251.86028 23318.826 23318.826 1757.1875 1757.1875 Loop time of 17.0252 on 1 procs for 1000 steps with 2000 atoms Performance: 5.075 ns/day, 4.729 hours/ns, 58.737 timesteps/s 47.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 16.729 | 16.729 | 16.729 | 0.0 | 98.26 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.064694 | 0.064694 | 0.064694 | 0.0 | 0.38 Output | 2.408e-05 | 2.408e-05 | 2.408e-05 | 0.0 | 0.00 Modify | 0.19808 | 0.19808 | 0.19808 | 0.0 | 1.16 Other | | 0.0329 | | | 0.19 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5452 ave 5452 max 5452 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 276616 ave 276616 max 276616 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 276616 Ave neighs/atom = 138.308 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 253.414061036277, Press = 0.349230951857515 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.195 | 4.195 | 4.195 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 30000 -8111.529 -8111.529 -8176.6075 -8176.6075 251.86028 251.86028 23318.826 23318.826 1757.1875 1757.1875 31000 -8108.7581 -8108.7581 -8174.9819 -8174.9819 256.29274 256.29274 23337.088 23337.088 667.17552 667.17552 Loop time of 15.668 on 1 procs for 1000 steps with 2000 atoms Performance: 5.514 ns/day, 4.352 hours/ns, 63.824 timesteps/s 51.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 15.422 | 15.422 | 15.422 | 0.0 | 98.43 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.094696 | 0.094696 | 0.094696 | 0.0 | 0.60 Output | 2.7895e-05 | 2.7895e-05 | 2.7895e-05 | 0.0 | 0.00 Modify | 0.13849 | 0.13849 | 0.13849 | 0.0 | 0.88 Other | | 0.01248 | | | 0.08 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5468 ave 5468 max 5468 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 276596 ave 276596 max 276596 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 276596 Ave neighs/atom = 138.298 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 253.436170870456, Press = 0.713484881060708 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.195 | 4.195 | 4.195 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 31000 -8108.7581 -8108.7581 -8174.9819 -8174.9819 256.29274 256.29274 23337.088 23337.088 667.17552 667.17552 32000 -8110.3173 -8110.3173 -8174.9584 -8174.9584 250.16791 250.16791 23372.014 23372.014 -1905.4051 -1905.4051 Loop time of 17.6981 on 1 procs for 1000 steps with 2000 atoms Performance: 4.882 ns/day, 4.916 hours/ns, 56.503 timesteps/s 45.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 17.382 | 17.382 | 17.382 | 0.0 | 98.21 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.054745 | 0.054745 | 0.054745 | 0.0 | 0.31 Output | 2.1219e-05 | 2.1219e-05 | 2.1219e-05 | 0.0 | 0.00 Modify | 0.2285 | 0.2285 | 0.2285 | 0.0 | 1.29 Other | | 0.03299 | | | 0.19 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5467 ave 5467 max 5467 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 276724 ave 276724 max 276724 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 276724 Ave neighs/atom = 138.362 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 253.456710952398, Press = -1.67930311921559 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.195 | 4.195 | 4.195 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 32000 -8110.3173 -8110.3173 -8174.9584 -8174.9584 250.16791 250.16791 23372.014 23372.014 -1905.4051 -1905.4051 33000 -8110.8783 -8110.8783 -8176.1818 -8176.1818 252.73105 252.73105 23314.865 23314.865 2018.5256 2018.5256 Loop time of 17.864 on 1 procs for 1000 steps with 2000 atoms Performance: 4.837 ns/day, 4.962 hours/ns, 55.979 timesteps/s 45.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 17.608 | 17.608 | 17.608 | 0.0 | 98.57 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.07569 | 0.07569 | 0.07569 | 0.0 | 0.42 Output | 7.2002e-05 | 7.2002e-05 | 7.2002e-05 | 0.0 | 0.00 Modify | 0.16742 | 0.16742 | 0.16742 | 0.0 | 0.94 Other | | 0.01266 | | | 0.07 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5467 ave 5467 max 5467 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 276302 ave 276302 max 276302 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 276302 Ave neighs/atom = 138.151 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 253.530561090437, Press = -2.16359927456111 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.195 | 4.195 | 4.195 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 33000 -8110.8783 -8110.8783 -8176.1818 -8176.1818 252.73105 252.73105 23314.865 23314.865 2018.5256 2018.5256 34000 -8112.0497 -8112.0497 -8175.7302 -8175.7302 246.45009 246.45009 23327.672 23327.672 998.76408 998.76408 Loop time of 19.0272 on 1 procs for 1000 steps with 2000 atoms Performance: 4.541 ns/day, 5.285 hours/ns, 52.556 timesteps/s 43.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 18.728 | 18.728 | 18.728 | 0.0 | 98.43 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.075425 | 0.075425 | 0.075425 | 0.0 | 0.40 Output | 2.8849e-05 | 2.8849e-05 | 2.8849e-05 | 0.0 | 0.00 Modify | 0.21024 | 0.21024 | 0.21024 | 0.0 | 1.10 Other | | 0.0133 | | | 0.07 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5464 ave 5464 max 5464 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 276844 ave 276844 max 276844 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 276844 Ave neighs/atom = 138.422 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 253.496808536964, Press = 1.81728898323267 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.195 | 4.195 | 4.195 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 34000 -8112.0497 -8112.0497 -8175.7302 -8175.7302 246.45009 246.45009 23327.672 23327.672 998.76408 998.76408 35000 -8111.7092 -8111.7092 -8175.5018 -8175.5018 246.884 246.884 23386.5 23386.5 -2948.3557 -2948.3557 Loop time of 17.6781 on 1 procs for 1000 steps with 2000 atoms Performance: 4.887 ns/day, 4.911 hours/ns, 56.567 timesteps/s 46.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 17.34 | 17.34 | 17.34 | 0.0 | 98.09 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.065298 | 0.065298 | 0.065298 | 0.0 | 0.37 Output | 2.8133e-05 | 2.8133e-05 | 2.8133e-05 | 0.0 | 0.00 Modify | 0.25949 | 0.25949 | 0.25949 | 0.0 | 1.47 Other | | 0.01322 | | | 0.07 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5469 ave 5469 max 5469 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 276684 ave 276684 max 276684 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 276684 Ave neighs/atom = 138.342 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 253.501342173137, Press = -0.421828010683249 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.195 | 4.195 | 4.195 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 35000 -8111.7092 -8111.7092 -8175.5018 -8175.5018 246.884 246.884 23386.5 23386.5 -2948.3557 -2948.3557 36000 -8110.6627 -8110.6627 -8175.0387 -8175.0387 249.14171 249.14171 23321.928 23321.928 1548.2675 1548.2675 Loop time of 17.4908 on 1 procs for 1000 steps with 2000 atoms Performance: 4.940 ns/day, 4.859 hours/ns, 57.173 timesteps/s 46.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 17.266 | 17.266 | 17.266 | 0.0 | 98.71 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.084617 | 0.084617 | 0.084617 | 0.0 | 0.48 Output | 2.9087e-05 | 2.9087e-05 | 2.9087e-05 | 0.0 | 0.00 Modify | 0.12753 | 0.12753 | 0.12753 | 0.0 | 0.73 Other | | 0.01274 | | | 0.07 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5449 ave 5449 max 5449 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 275980 ave 275980 max 275980 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 275980 Ave neighs/atom = 137.99 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 253.470549286147, Press = -1.64021369606419 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.195 | 4.195 | 4.195 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 36000 -8110.6627 -8110.6627 -8175.0387 -8175.0387 249.14171 249.14171 23321.928 23321.928 1548.2675 1548.2675 37000 -8111.3487 -8111.3487 -8177.6598 -8177.6598 256.6307 256.6307 23331.939 23331.939 793.21805 793.21805 Loop time of 17.5464 on 1 procs for 1000 steps with 2000 atoms Performance: 4.924 ns/day, 4.874 hours/ns, 56.992 timesteps/s 46.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 17.158 | 17.158 | 17.158 | 0.0 | 97.78 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.09529 | 0.09529 | 0.09529 | 0.0 | 0.54 Output | 2.7895e-05 | 2.7895e-05 | 2.7895e-05 | 0.0 | 0.00 Modify | 0.26074 | 0.26074 | 0.26074 | 0.0 | 1.49 Other | | 0.03278 | | | 0.19 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5468 ave 5468 max 5468 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 277000 ave 277000 max 277000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 277000 Ave neighs/atom = 138.5 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 253.448784852822, Press = 1.56233390649292 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.195 | 4.195 | 4.195 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 37000 -8111.3487 -8111.3487 -8177.6598 -8177.6598 256.6307 256.6307 23331.939 23331.939 793.21805 793.21805 38000 -8109.0806 -8109.0806 -8173.6359 -8173.6359 249.83563 249.83563 23369.96 23369.96 -1387.3568 -1387.3568 Loop time of 18.141 on 1 procs for 1000 steps with 2000 atoms Performance: 4.763 ns/day, 5.039 hours/ns, 55.124 timesteps/s 44.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 17.825 | 17.825 | 17.825 | 0.0 | 98.26 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.07446 | 0.07446 | 0.07446 | 0.0 | 0.41 Output | 2.3127e-05 | 2.3127e-05 | 2.3127e-05 | 0.0 | 0.00 Modify | 0.20901 | 0.20901 | 0.20901 | 0.0 | 1.15 Other | | 0.03278 | | | 0.18 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5462 ave 5462 max 5462 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 276422 ave 276422 max 276422 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 276422 Ave neighs/atom = 138.211 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 253.368887810761, Press = -1.28264615482281 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.195 | 4.195 | 4.195 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 38000 -8109.0806 -8109.0806 -8173.6359 -8173.6359 249.83563 249.83563 23369.96 23369.96 -1387.3568 -1387.3568 39000 -8110.4774 -8110.4774 -8176.1762 -8176.1762 254.2612 254.2612 23338.245 23338.245 350.83262 350.83262 Loop time of 16.7468 on 1 procs for 1000 steps with 2000 atoms Performance: 5.159 ns/day, 4.652 hours/ns, 59.713 timesteps/s 47.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 16.541 | 16.541 | 16.541 | 0.0 | 98.77 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.034817 | 0.034817 | 0.034817 | 0.0 | 0.21 Output | 2.7895e-05 | 2.7895e-05 | 2.7895e-05 | 0.0 | 0.00 Modify | 0.13782 | 0.13782 | 0.13782 | 0.0 | 0.82 Other | | 0.03284 | | | 0.20 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5459 ave 5459 max 5459 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 276462 ave 276462 max 276462 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 276462 Ave neighs/atom = 138.231 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 253.381726255043, Press = -0.635358353712158 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.195 | 4.195 | 4.195 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 39000 -8110.4774 -8110.4774 -8176.1762 -8176.1762 254.2612 254.2612 23338.245 23338.245 350.83262 350.83262 40000 -8109.7881 -8109.7881 -8174.378 -8174.378 249.96973 249.96973 23331.044 23331.044 1145.9307 1145.9307 Loop time of 17.9429 on 1 procs for 1000 steps with 2000 atoms Performance: 4.815 ns/day, 4.984 hours/ns, 55.732 timesteps/s 45.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 17.572 | 17.572 | 17.572 | 0.0 | 97.93 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.13489 | 0.13489 | 0.13489 | 0.0 | 0.75 Output | 3.5048e-05 | 3.5048e-05 | 3.5048e-05 | 0.0 | 0.00 Modify | 0.20357 | 0.20357 | 0.20357 | 0.0 | 1.13 Other | | 0.03286 | | | 0.18 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5464 ave 5464 max 5464 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 276558 ave 276558 max 276558 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 276558 Ave neighs/atom = 138.279 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 253.383104963093, Press = -0.0712187764504962 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.195 | 4.195 | 4.195 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 40000 -8109.7881 -8109.7881 -8174.378 -8174.378 249.96973 249.96973 23331.044 23331.044 1145.9307 1145.9307 41000 -8109.7883 -8109.7883 -8176.804 -8176.804 259.3579 259.3579 23351.655 23351.655 -536.18754 -536.18754 Loop time of 18.0095 on 1 procs for 1000 steps with 2000 atoms Performance: 4.797 ns/day, 5.003 hours/ns, 55.526 timesteps/s 44.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 17.713 | 17.713 | 17.713 | 0.0 | 98.36 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.054459 | 0.054459 | 0.054459 | 0.0 | 0.30 Output | 2.6941e-05 | 2.6941e-05 | 2.6941e-05 | 0.0 | 0.00 Modify | 0.22881 | 0.22881 | 0.22881 | 0.0 | 1.27 Other | | 0.01274 | | | 0.07 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5464 ave 5464 max 5464 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 276764 ave 276764 max 276764 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 276764 Ave neighs/atom = 138.382 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 253.447352913161, Press = 0.19164016927901 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.195 | 4.195 | 4.195 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 41000 -8109.7883 -8109.7883 -8176.804 -8176.804 259.3579 259.3579 23351.655 23351.655 -536.18754 -536.18754 42000 -8112.0895 -8112.0895 -8176.6478 -8176.6478 249.84725 249.84725 23365.744 23365.744 -1593.5199 -1593.5199 Loop time of 17.7713 on 1 procs for 1000 steps with 2000 atoms Performance: 4.862 ns/day, 4.936 hours/ns, 56.271 timesteps/s 45.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 17.536 | 17.536 | 17.536 | 0.0 | 98.68 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.094353 | 0.094353 | 0.094353 | 0.0 | 0.53 Output | 2.1935e-05 | 2.1935e-05 | 2.1935e-05 | 0.0 | 0.00 Modify | 0.087772 | 0.087772 | 0.087772 | 0.0 | 0.49 Other | | 0.05291 | | | 0.30 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5457 ave 5457 max 5457 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 276408 ave 276408 max 276408 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 276408 Ave neighs/atom = 138.204 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 253.43823885838, Press = -1.1987995194651 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.195 | 4.195 | 4.195 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 42000 -8112.0895 -8112.0895 -8176.6478 -8176.6478 249.84725 249.84725 23365.744 23365.744 -1593.5199 -1593.5199 43000 -8109.1339 -8109.1339 -8176.4265 -8176.4265 260.42925 260.42925 23279.063 23279.063 4434.3222 4434.3222 Loop time of 18.0769 on 1 procs for 1000 steps with 2000 atoms Performance: 4.780 ns/day, 5.021 hours/ns, 55.319 timesteps/s 44.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 17.822 | 17.822 | 17.822 | 0.0 | 98.59 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.094633 | 0.094633 | 0.094633 | 0.0 | 0.52 Output | 2.1935e-05 | 2.1935e-05 | 2.1935e-05 | 0.0 | 0.00 Modify | 0.14718 | 0.14718 | 0.14718 | 0.0 | 0.81 Other | | 0.01296 | | | 0.07 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5460 ave 5460 max 5460 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 276222 ave 276222 max 276222 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 276222 Ave neighs/atom = 138.111 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 253.399618499913, Press = -0.338006242252141 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.195 | 4.195 | 4.195 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 43000 -8109.1339 -8109.1339 -8176.4265 -8176.4265 260.42925 260.42925 23279.063 23279.063 4434.3222 4434.3222 44000 -8111.3805 -8111.3805 -8176.3232 -8176.3232 251.33489 251.33489 23370.192 23370.192 -1768.917 -1768.917 Loop time of 18.8142 on 1 procs for 1000 steps with 2000 atoms Performance: 4.592 ns/day, 5.226 hours/ns, 53.151 timesteps/s 42.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 18.468 | 18.468 | 18.468 | 0.0 | 98.16 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.11549 | 0.11549 | 0.11549 | 0.0 | 0.61 Output | 2.8133e-05 | 2.8133e-05 | 2.8133e-05 | 0.0 | 0.00 Modify | 0.21698 | 0.21698 | 0.21698 | 0.0 | 1.15 Other | | 0.01349 | | | 0.07 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5468 ave 5468 max 5468 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 277220 ave 277220 max 277220 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 277220 Ave neighs/atom = 138.61 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 253.371480992565, Press = 1.71665100862766 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.195 | 4.195 | 4.195 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 44000 -8111.3805 -8111.3805 -8176.3232 -8176.3232 251.33489 251.33489 23370.192 23370.192 -1768.917 -1768.917 45000 -8108.961 -8108.961 -8173.7843 -8173.7843 250.87288 250.87288 23355.315 23355.315 -593.20815 -593.20815 Loop time of 16.2153 on 1 procs for 1000 steps with 2000 atoms Performance: 5.328 ns/day, 4.504 hours/ns, 61.670 timesteps/s 49.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 15.956 | 15.956 | 15.956 | 0.0 | 98.40 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.055015 | 0.055015 | 0.055015 | 0.0 | 0.34 Output | 2.9087e-05 | 2.9087e-05 | 2.9087e-05 | 0.0 | 0.00 Modify | 0.19133 | 0.19133 | 0.19133 | 0.0 | 1.18 Other | | 0.013 | | | 0.08 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5467 ave 5467 max 5467 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 276170 ave 276170 max 276170 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 276170 Ave neighs/atom = 138.085 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 253.362569903454, Press = -1.52043400897882 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.195 | 4.195 | 4.195 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 45000 -8108.961 -8108.961 -8173.7843 -8173.7843 250.87288 250.87288 23355.315 23355.315 -593.20815 -593.20815 46000 -8112.1826 -8112.1826 -8177.6559 -8177.6559 253.38821 253.38821 23328.439 23328.439 866.88405 866.88405 Loop time of 16.9 on 1 procs for 1000 steps with 2000 atoms Performance: 5.112 ns/day, 4.694 hours/ns, 59.172 timesteps/s 47.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 16.62 | 16.62 | 16.62 | 0.0 | 98.35 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.059607 | 0.059607 | 0.059607 | 0.0 | 0.35 Output | 2.9087e-05 | 2.9087e-05 | 2.9087e-05 | 0.0 | 0.00 Modify | 0.2072 | 0.2072 | 0.2072 | 0.0 | 1.23 Other | | 0.01277 | | | 0.08 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5461 ave 5461 max 5461 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 276590 ave 276590 max 276590 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 276590 Ave neighs/atom = 138.295 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 253.402374425806, Press = 0.250506478624816 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.195 | 4.195 | 4.195 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 46000 -8112.1826 -8112.1826 -8177.6559 -8177.6559 253.38821 253.38821 23328.439 23328.439 866.88405 866.88405 47000 -8110.0872 -8110.0872 -8174.8665 -8174.8665 250.70256 250.70256 23364.781 23364.781 -1446.9233 -1446.9233 Loop time of 16.0492 on 1 procs for 1000 steps with 2000 atoms Performance: 5.383 ns/day, 4.458 hours/ns, 62.308 timesteps/s 50.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 15.682 | 15.682 | 15.682 | 0.0 | 97.71 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.1053 | 0.1053 | 0.1053 | 0.0 | 0.66 Output | 2.8133e-05 | 2.8133e-05 | 2.8133e-05 | 0.0 | 0.00 Modify | 0.2494 | 0.2494 | 0.2494 | 0.0 | 1.55 Other | | 0.01283 | | | 0.08 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5467 ave 5467 max 5467 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 276572 ave 276572 max 276572 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 276572 Ave neighs/atom = 138.286 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 253.390478020896, Press = 0.27529103414947 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.195 | 4.195 | 4.195 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 47000 -8110.0872 -8110.0872 -8174.8665 -8174.8665 250.70256 250.70256 23364.781 23364.781 -1446.9233 -1446.9233 48000 -8108.6057 -8108.6057 -8174.4796 -8174.4796 254.93857 254.93857 23309.623 23309.623 2449.3202 2449.3202 Loop time of 17.5353 on 1 procs for 1000 steps with 2000 atoms Performance: 4.927 ns/day, 4.871 hours/ns, 57.028 timesteps/s 46.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 17.208 | 17.208 | 17.208 | 0.0 | 98.14 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.094452 | 0.094452 | 0.094452 | 0.0 | 0.54 Output | 2.6941e-05 | 2.6941e-05 | 2.6941e-05 | 0.0 | 0.00 Modify | 0.21956 | 0.21956 | 0.21956 | 0.0 | 1.25 Other | | 0.0129 | | | 0.07 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5461 ave 5461 max 5461 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 276358 ave 276358 max 276358 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 276358 Ave neighs/atom = 138.179 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 253.411750145823, Press = -1.1104955799626 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.195 | 4.195 | 4.195 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 48000 -8108.6057 -8108.6057 -8174.4796 -8174.4796 254.93857 254.93857 23309.623 23309.623 2449.3202 2449.3202 49000 -8110.5582 -8110.5582 -8177.2895 -8177.2895 258.25687 258.25687 23346.838 23346.838 -100.80509 -100.80509 Loop time of 16.4041 on 1 procs for 1000 steps with 2000 atoms Performance: 5.267 ns/day, 4.557 hours/ns, 60.960 timesteps/s 50.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 16.135 | 16.135 | 16.135 | 0.0 | 98.36 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.055257 | 0.055257 | 0.055257 | 0.0 | 0.34 Output | 2.8133e-05 | 2.8133e-05 | 2.8133e-05 | 0.0 | 0.00 Modify | 0.18015 | 0.18015 | 0.18015 | 0.0 | 1.10 Other | | 0.0335 | | | 0.20 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5463 ave 5463 max 5463 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 276912 ave 276912 max 276912 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 276912 Ave neighs/atom = 138.456 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 253.455573468418, Press = 1.80045397795267 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.195 | 4.195 | 4.195 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 49000 -8110.5582 -8110.5582 -8177.2895 -8177.2895 258.25687 258.25687 23346.838 23346.838 -100.80509 -100.80509 50000 -8109.0774 -8109.0774 -8174.3889 -8174.3889 252.76245 252.76245 23361.186 23361.186 -694.02578 -694.02578 Loop time of 17.9651 on 1 procs for 1000 steps with 2000 atoms Performance: 4.809 ns/day, 4.990 hours/ns, 55.664 timesteps/s 47.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 17.633 | 17.633 | 17.633 | 0.0 | 98.15 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.036188 | 0.036188 | 0.036188 | 0.0 | 0.20 Output | 2.7895e-05 | 2.7895e-05 | 2.7895e-05 | 0.0 | 0.00 Modify | 0.21238 | 0.21238 | 0.21238 | 0.0 | 1.18 Other | | 0.08372 | | | 0.47 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5458 ave 5458 max 5458 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 275954 ave 275954 max 275954 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 275954 Ave neighs/atom = 137.977 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 253.435186770617, Press = -0.821258940704157 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.195 | 4.195 | 4.195 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 50000 -8109.0774 -8109.0774 -8174.3889 -8174.3889 252.76245 252.76245 23361.186 23361.186 -694.02578 -694.02578 51000 -8113.7341 -8113.7341 -8177.3222 -8177.3222 246.09266 246.09266 23342.848 23342.848 -185.8716 -185.8716 Loop time of 16.5189 on 1 procs for 1000 steps with 2000 atoms Performance: 5.230 ns/day, 4.589 hours/ns, 60.537 timesteps/s 50.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 16.24 | 16.24 | 16.24 | 0.0 | 98.31 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.075389 | 0.075389 | 0.075389 | 0.0 | 0.46 Output | 2.2888e-05 | 2.2888e-05 | 2.2888e-05 | 0.0 | 0.00 Modify | 0.15021 | 0.15021 | 0.15021 | 0.0 | 0.91 Other | | 0.0533 | | | 0.32 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5458 ave 5458 max 5458 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 276308 ave 276308 max 276308 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 276308 Ave neighs/atom = 138.154 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 253.387108486217, Press = -0.514776862290112 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.195 | 4.195 | 4.195 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 51000 -8113.7341 -8113.7341 -8177.3222 -8177.3222 246.09266 246.09266 23342.848 23342.848 -185.8716 -185.8716 52000 -8110.0693 -8110.0693 -8175.5283 -8175.5283 253.33285 253.33285 23330.154 23330.154 835.78445 835.78445 Loop time of 18.3207 on 1 procs for 1000 steps with 2000 atoms Performance: 4.716 ns/day, 5.089 hours/ns, 54.583 timesteps/s 44.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 18.023 | 18.023 | 18.023 | 0.0 | 98.38 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.11562 | 0.11562 | 0.11562 | 0.0 | 0.63 Output | 2.9087e-05 | 2.9087e-05 | 2.9087e-05 | 0.0 | 0.00 Modify | 0.16841 | 0.16841 | 0.16841 | 0.0 | 0.92 Other | | 0.01346 | | | 0.07 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5467 ave 5467 max 5467 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 276342 ave 276342 max 276342 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 276342 Ave neighs/atom = 138.171 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 253.351488243197, Press = 0.632356674640745 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.195 | 4.195 | 4.195 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 52000 -8110.0693 -8110.0693 -8175.5283 -8175.5283 253.33285 253.33285 23330.154 23330.154 835.78445 835.78445 53000 -8111.0902 -8111.0902 -8176.1737 -8176.1737 251.87994 251.87994 23398.734 23398.734 -3944.5722 -3944.5722 Loop time of 17.1248 on 1 procs for 1000 steps with 2000 atoms Performance: 5.045 ns/day, 4.757 hours/ns, 58.395 timesteps/s 47.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 16.828 | 16.828 | 16.828 | 0.0 | 98.27 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.13533 | 0.13533 | 0.13533 | 0.0 | 0.79 Output | 2.7895e-05 | 2.7895e-05 | 2.7895e-05 | 0.0 | 0.00 Modify | 0.14805 | 0.14805 | 0.14805 | 0.0 | 0.86 Other | | 0.01296 | | | 0.08 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5461 ave 5461 max 5461 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 276568 ave 276568 max 276568 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 276568 Ave neighs/atom = 138.284 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 253.321672585653, Press = -0.79194170153726 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.195 | 4.195 | 4.195 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 53000 -8111.0902 -8111.0902 -8176.1737 -8176.1737 251.87994 251.87994 23398.734 23398.734 -3944.5722 -3944.5722 54000 -8112.311 -8112.311 -8176.7157 -8176.7157 249.25258 249.25258 23300.867 23300.867 2847.5954 2847.5954 Loop time of 16.1966 on 1 procs for 1000 steps with 2000 atoms Performance: 5.334 ns/day, 4.499 hours/ns, 61.741 timesteps/s 50.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 15.962 | 15.962 | 15.962 | 0.0 | 98.55 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.054482 | 0.054482 | 0.054482 | 0.0 | 0.34 Output | 2.8133e-05 | 2.8133e-05 | 2.8133e-05 | 0.0 | 0.00 Modify | 0.12737 | 0.12737 | 0.12737 | 0.0 | 0.79 Other | | 0.05287 | | | 0.33 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5451 ave 5451 max 5451 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 275854 ave 275854 max 275854 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 275854 Ave neighs/atom = 137.927 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 253.295951148186, Press = -0.598785217760022 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.195 | 4.195 | 4.195 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 54000 -8112.311 -8112.311 -8176.7157 -8176.7157 249.25258 249.25258 23300.867 23300.867 2847.5954 2847.5954 55000 -8108.6957 -8108.6957 -8175.4829 -8175.4829 258.4734 258.4734 23350.405 23350.405 -426.44203 -426.44203 Loop time of 16.6738 on 1 procs for 1000 steps with 2000 atoms Performance: 5.182 ns/day, 4.632 hours/ns, 59.974 timesteps/s 50.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 16.414 | 16.414 | 16.414 | 0.0 | 98.44 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.055495 | 0.055495 | 0.055495 | 0.0 | 0.33 Output | 2.3127e-05 | 2.3127e-05 | 2.3127e-05 | 0.0 | 0.00 Modify | 0.19081 | 0.19081 | 0.19081 | 0.0 | 1.14 Other | | 0.0131 | | | 0.08 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5467 ave 5467 max 5467 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 276742 ave 276742 max 276742 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 276742 Ave neighs/atom = 138.371 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 253.264096873678, Press = 0.607438899963666 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.195 | 4.195 | 4.195 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 55000 -8108.6957 -8108.6957 -8175.4829 -8175.4829 258.4734 258.4734 23350.405 23350.405 -426.44203 -426.44203 56000 -8113.1577 -8113.1577 -8175.374 -8175.374 240.78354 240.78354 23342.596 23342.596 64.783976 64.783976 Loop time of 16.9293 on 1 procs for 1000 steps with 2000 atoms Performance: 5.104 ns/day, 4.703 hours/ns, 59.069 timesteps/s 49.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 16.69 | 16.69 | 16.69 | 0.0 | 98.59 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.096196 | 0.096196 | 0.096196 | 0.0 | 0.57 Output | 2.2888e-05 | 2.2888e-05 | 2.2888e-05 | 0.0 | 0.00 Modify | 0.12932 | 0.12932 | 0.12932 | 0.0 | 0.76 Other | | 0.01343 | | | 0.08 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5455 ave 5455 max 5455 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 276588 ave 276588 max 276588 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 276588 Ave neighs/atom = 138.294 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 253.233370288551, Press = -0.567715723537945 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.195 | 4.195 | 4.195 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 56000 -8113.1577 -8113.1577 -8175.374 -8175.374 240.78354 240.78354 23342.596 23342.596 64.783976 64.783976 57000 -8110.1456 -8110.1456 -8175.471 -8175.471 252.81601 252.81601 23322.103 23322.103 1639.2387 1639.2387 Loop time of 16.8457 on 1 procs for 1000 steps with 2000 atoms Performance: 5.129 ns/day, 4.679 hours/ns, 59.362 timesteps/s 49.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 16.563 | 16.563 | 16.563 | 0.0 | 98.32 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.11701 | 0.11701 | 0.11701 | 0.0 | 0.69 Output | 2.8133e-05 | 2.8133e-05 | 2.8133e-05 | 0.0 | 0.00 Modify | 0.11203 | 0.11203 | 0.11203 | 0.0 | 0.67 Other | | 0.05351 | | | 0.32 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5459 ave 5459 max 5459 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 276274 ave 276274 max 276274 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 276274 Ave neighs/atom = 138.137 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 253.207640823851, Press = 0.534518860935063 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.195 | 4.195 | 4.195 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 57000 -8110.1456 -8110.1456 -8175.471 -8175.471 252.81601 252.81601 23322.103 23322.103 1639.2387 1639.2387 58000 -8111.8517 -8111.8517 -8176.5296 -8176.5296 250.3105 250.3105 23405.903 23405.903 -4397.0305 -4397.0305 Loop time of 16.8755 on 1 procs for 1000 steps with 2000 atoms Performance: 5.120 ns/day, 4.688 hours/ns, 59.258 timesteps/s 50.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 16.511 | 16.511 | 16.511 | 0.0 | 97.84 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.035837 | 0.035837 | 0.035837 | 0.0 | 0.21 Output | 2.718e-05 | 2.718e-05 | 2.718e-05 | 0.0 | 0.00 Modify | 0.29551 | 0.29551 | 0.29551 | 0.0 | 1.75 Other | | 0.03315 | | | 0.20 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5457 ave 5457 max 5457 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 276840 ave 276840 max 276840 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 276840 Ave neighs/atom = 138.42 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 253.192698475063, Press = -0.207698846649566 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.195 | 4.195 | 4.195 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 58000 -8111.8517 -8111.8517 -8176.5296 -8176.5296 250.3105 250.3105 23405.903 23405.903 -4397.0305 -4397.0305 59000 -8110.7267 -8110.7267 -8176.9607 -8176.9607 256.33244 256.33244 23306.605 23306.605 2469.8612 2469.8612 Loop time of 16.6724 on 1 procs for 1000 steps with 2000 atoms Performance: 5.182 ns/day, 4.631 hours/ns, 59.979 timesteps/s 49.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 16.332 | 16.332 | 16.332 | 0.0 | 97.96 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.11517 | 0.11517 | 0.11517 | 0.0 | 0.69 Output | 2.2173e-05 | 2.2173e-05 | 2.2173e-05 | 0.0 | 0.00 Modify | 0.19149 | 0.19149 | 0.19149 | 0.0 | 1.15 Other | | 0.03364 | | | 0.20 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5456 ave 5456 max 5456 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 275820 ave 275820 max 275820 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 275820 Ave neighs/atom = 137.91 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 253.194192622582, Press = -0.429492729311 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.195 | 4.195 | 4.195 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 59000 -8110.7267 -8110.7267 -8176.9607 -8176.9607 256.33244 256.33244 23306.605 23306.605 2469.8612 2469.8612 60000 -8111.9416 -8111.9416 -8175.3509 -8175.3509 245.40034 245.40034 23343.876 23343.876 -23.90449 -23.90449 Loop time of 16.4033 on 1 procs for 1000 steps with 2000 atoms Performance: 5.267 ns/day, 4.556 hours/ns, 60.963 timesteps/s 51.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 16.161 | 16.161 | 16.161 | 0.0 | 98.52 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.076339 | 0.076339 | 0.076339 | 0.0 | 0.47 Output | 2.7895e-05 | 2.7895e-05 | 2.7895e-05 | 0.0 | 0.00 Modify | 0.13229 | 0.13229 | 0.13229 | 0.0 | 0.81 Other | | 0.03391 | | | 0.21 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5457 ave 5457 max 5457 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 276792 ave 276792 max 276792 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 276792 Ave neighs/atom = 138.396 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 253.157502181644, Press = 0.904252857707704 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.195 | 4.195 | 4.195 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 60000 -8111.9416 -8111.9416 -8175.3509 -8175.3509 245.40034 245.40034 23343.876 23343.876 -23.90449 -23.90449 61000 -8111.0801 -8111.0801 -8175.9024 -8175.9024 250.86904 250.86904 23339.073 23339.073 208.81282 208.81282 Loop time of 16.1486 on 1 procs for 1000 steps with 2000 atoms Performance: 5.350 ns/day, 4.486 hours/ns, 61.925 timesteps/s 50.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 15.831 | 15.831 | 15.831 | 0.0 | 98.04 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.075489 | 0.075489 | 0.075489 | 0.0 | 0.47 Output | 5.2929e-05 | 5.2929e-05 | 5.2929e-05 | 0.0 | 0.00 Modify | 0.2084 | 0.2084 | 0.2084 | 0.0 | 1.29 Other | | 0.03328 | | | 0.21 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5468 ave 5468 max 5468 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 276596 ave 276596 max 276596 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 276596 Ave neighs/atom = 138.298 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 253.145683718834, Press = -0.843865053901713 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.195 | 4.195 | 4.195 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 61000 -8111.0801 -8111.0801 -8175.9024 -8175.9024 250.86904 250.86904 23339.073 23339.073 208.81282 208.81282 62000 -8112.4018 -8112.4018 -8177.789 -8177.789 253.05515 253.05515 23318.598 23318.598 1248.4587 1248.4587 Loop time of 15.8414 on 1 procs for 1000 steps with 2000 atoms Performance: 5.454 ns/day, 4.400 hours/ns, 63.126 timesteps/s 51.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 15.525 | 15.525 | 15.525 | 0.0 | 98.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.07499 | 0.07499 | 0.07499 | 0.0 | 0.47 Output | 4.1962e-05 | 4.1962e-05 | 4.1962e-05 | 0.0 | 0.00 Modify | 0.16883 | 0.16883 | 0.16883 | 0.0 | 1.07 Other | | 0.07287 | | | 0.46 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5457 ave 5457 max 5457 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 276400 ave 276400 max 276400 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 276400 Ave neighs/atom = 138.2 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 253.107607389524, Press = 0.491389546559349 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.195 | 4.195 | 4.195 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 62000 -8112.4018 -8112.4018 -8177.789 -8177.789 253.05515 253.05515 23318.598 23318.598 1248.4587 1248.4587 63000 -8109.9588 -8109.9588 -8174.7683 -8174.7683 250.81945 250.81945 23390.402 23390.402 -3224.8081 -3224.8081 Loop time of 14.88 on 1 procs for 1000 steps with 2000 atoms Performance: 5.806 ns/day, 4.133 hours/ns, 67.204 timesteps/s 54.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 14.565 | 14.565 | 14.565 | 0.0 | 97.88 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.074969 | 0.074969 | 0.074969 | 0.0 | 0.50 Output | 2.6941e-05 | 2.6941e-05 | 2.6941e-05 | 0.0 | 0.00 Modify | 0.2276 | 0.2276 | 0.2276 | 0.0 | 1.53 Other | | 0.01272 | | | 0.09 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5462 ave 5462 max 5462 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 276612 ave 276612 max 276612 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 276612 Ave neighs/atom = 138.306 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" jump SELF break # Write final averaged volume to file if temperature and volume have converged; otherwise wirte a # flag to indicate non-convergence. variable myStep equal step if "${myStep} < 2000000" then "print '${V}' file output/vol_T253.15.out" else "print 'not_converged' file output/vol_T253.15.out" print '${V}' file output/vol_T253.15.out 23343.5102932092 print "LAMMPS calculation completed" LAMMPS calculation completed quit 0