# 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 ${neigh_skin} bin neighbor 2 bin # create a supercell with cubic lattice (fcc, bcc, sc, or diamond) # using 10*10*10 conventional (orthogonal) unit cells variable latticeconst_converted equal 3.302531145513058*${_u_distance} variable latticeconst_converted equal 3.302531145513058*1 lattice bcc ${latticeconst_converted} lattice bcc 3.30253114551306 Lattice spacing in x,y,z = 3.30253 3.30253 3.30253 region simbox block 0 10 0 10 0 10 units lattice create_box 1 simbox Created orthogonal box = (0 0 0) to (33.0253 33.0253 33.0253) 1 by 1 by 1 MPI processor grid create_atoms 1 box Created 2000 atoms create_atoms CPU = 0.00031805 secs variable mass_converted equal 180.9479*${_u_mass} variable mass_converted equal 180.9479*1 # specify which KIM Model to use pair_style kim EAM_Dynamo_ZhouJohnsonWadley_2004_Ta__MO_130046220009_005 pair_coeff * * Ta mass 1 ${mass_converted} mass 1 180.9479 # initial volume variable v equal vol # assign formula variable V0 equal ${v} # evaluate initial value variable V0 equal 36019.7559664343 variable V0_metal equal ${V0}/(${_u_distance}*${_u_distance}*${_u_distance}) variable V0_metal equal 36019.7559664343/(${_u_distance}*${_u_distance}*${_u_distance}) variable V0_metal equal 36019.7559664343/(1*${_u_distance}*${_u_distance}) variable V0_metal equal 36019.7559664343/(1*1*${_u_distance}) variable V0_metal equal 36019.7559664343/(1*1*1) variable V0_metal_times1000 equal ${V0_metal}*1000 variable V0_metal_times1000 equal 36019.7559664343*1000 print "Initial system volume: ${V0_metal} Angstroms^3" Initial system volume: 36019.7559664343 Angstroms^3 # set the time step to 0.001 picoseconds variable timestep_converted equal 0.001*${_u_time} variable timestep_converted equal 0.001*1 timestep ${timestep_converted} timestep 0.001 variable temp_converted equal 273.15*${_u_temperature} variable temp_converted equal 273.15*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 273.15 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 273.15 ${temp_converted} ${Tdamp_converted} iso ${press_converted} ${press_converted} ${Pdamp_converted} fix ensemble all npt temp 273.15 273.15 ${Tdamp_converted} iso ${press_converted} ${press_converted} ${Pdamp_converted} fix ensemble all npt temp 273.15 273.15 0.1 iso ${press_converted} ${press_converted} ${Pdamp_converted} fix ensemble all npt temp 273.15 273.15 0.1 iso 0 ${press_converted} ${Pdamp_converted} fix ensemble all npt temp 273.15 273.15 0.1 iso 0 0 ${Pdamp_converted} fix ensemble all npt temp 273.15 273.15 0.1 iso 0 0 1 # compute the time averages of pressure, temperature, and volume, respectively # ignore the first 5000 timesteps variable etotal_metal equal etotal/${_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 "273.15 - 0.2" variable T_up equal "273.15 + 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 = 8.39534 ghost atom cutoff = 8.39534 binsize = 4.19767, bins = 8 8 8 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 8.39534 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 -16109.424 -16109.424 -16180.003 -16180.003 273.15 273.15 36019.756 36019.756 2092.9228 2092.9228 1000 -16038.053 -16038.053 -16107.235 -16107.235 267.74061 267.74061 36162.731 36162.731 -1701.2496 -1701.2496 Loop time of 10.5044 on 1 procs for 1000 steps with 2000 atoms Performance: 8.225 ns/day, 2.918 hours/ns, 95.199 timesteps/s 49.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.309 | 10.309 | 10.309 | 0.0 | 98.14 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.031784 | 0.031784 | 0.031784 | 0.0 | 0.30 Output | 4.5061e-05 | 4.5061e-05 | 4.5061e-05 | 0.0 | 0.00 Modify | 0.13139 | 0.13139 | 0.13139 | 0.0 | 1.25 Other | | 0.03165 | | | 0.30 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 = ${P}" flag: Temp = 0, Press = 0 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.195 | 4.195 | 4.195 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 1000 -16038.053 -16038.053 -16107.235 -16107.235 267.74061 267.74061 36162.731 36162.731 -1701.2496 -1701.2496 2000 -16035.763 -16035.763 -16109.563 -16109.563 285.61159 285.61159 36200.616 36200.616 -3321.7893 -3321.7893 Loop time of 10.7664 on 1 procs for 1000 steps with 2000 atoms Performance: 8.025 ns/day, 2.991 hours/ns, 92.882 timesteps/s 50.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.528 | 10.528 | 10.528 | 0.0 | 97.79 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.051205 | 0.051205 | 0.051205 | 0.0 | 0.48 Output | 3.8147e-05 | 3.8147e-05 | 3.8147e-05 | 0.0 | 0.00 Modify | 0.17504 | 0.17504 | 0.17504 | 0.0 | 1.63 Other | | 0.01165 | | | 0.11 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5440 ave 5440 max 5440 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 272938 ave 272938 max 272938 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 272938 Ave neighs/atom = 136.469 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 0, Press = 0 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.195 | 4.195 | 4.195 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 2000 -16035.763 -16035.763 -16109.563 -16109.563 285.61159 285.61159 36200.616 36200.616 -3321.7893 -3321.7893 3000 -16038.858 -16038.858 -16116.86 -16116.86 301.8785 301.8785 36124.587 36124.587 303.43287 303.43287 Loop time of 10.1147 on 1 procs for 1000 steps with 2000 atoms Performance: 8.542 ns/day, 2.810 hours/ns, 98.866 timesteps/s 53.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 9.9273 | 9.9273 | 9.9273 | 0.0 | 98.15 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.071378 | 0.071378 | 0.071378 | 0.0 | 0.71 Output | 3.6955e-05 | 3.6955e-05 | 3.6955e-05 | 0.0 | 0.00 Modify | 0.10452 | 0.10452 | 0.10452 | 0.0 | 1.03 Other | | 0.01149 | | | 0.11 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5446 ave 5446 max 5446 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 272664 ave 272664 max 272664 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 272664 Ave neighs/atom = 136.332 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 0, Press = 0 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.195 | 4.195 | 4.195 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 3000 -16038.858 -16038.858 -16116.86 -16116.86 301.8785 301.8785 36124.587 36124.587 303.43287 303.43287 4000 -16036.242 -16036.242 -16108.049 -16108.049 277.89868 277.89868 36122.432 36122.432 981.86298 981.86298 Loop time of 10.8982 on 1 procs for 1000 steps with 2000 atoms Performance: 7.928 ns/day, 3.027 hours/ns, 91.758 timesteps/s 50.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.667 | 10.667 | 10.667 | 0.0 | 97.87 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.031628 | 0.031628 | 0.031628 | 0.0 | 0.29 Output | 2.8133e-05 | 2.8133e-05 | 2.8133e-05 | 0.0 | 0.00 Modify | 0.14738 | 0.14738 | 0.14738 | 0.0 | 1.35 Other | | 0.0526 | | | 0.48 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5443 ave 5443 max 5443 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 272664 ave 272664 max 272664 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 272664 Ave neighs/atom = 136.332 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 0, Press = 0 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.195 | 4.195 | 4.195 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 4000 -16036.242 -16036.242 -16108.049 -16108.049 277.89868 277.89868 36122.432 36122.432 981.86298 981.86298 5000 -16039.854 -16039.854 -16107.517 -16107.517 261.86276 261.86276 36154.322 36154.322 -1245.5836 -1245.5836 Loop time of 10.6582 on 1 procs for 1000 steps with 2000 atoms Performance: 8.106 ns/day, 2.961 hours/ns, 93.824 timesteps/s 51.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.389 | 10.389 | 10.389 | 0.0 | 97.47 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.051812 | 0.051812 | 0.051812 | 0.0 | 0.49 Output | 2.8133e-05 | 2.8133e-05 | 2.8133e-05 | 0.0 | 0.00 Modify | 0.20603 | 0.20603 | 0.20603 | 0.0 | 1.93 Other | | 0.01172 | | | 0.11 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5452 ave 5452 max 5452 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 272842 ave 272842 max 272842 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 272842 Ave neighs/atom = 136.421 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 270.608060483031, Press = 92.2090418311553 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.195 | 4.195 | 4.195 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 5000 -16039.854 -16039.854 -16107.517 -16107.517 261.86276 261.86276 36154.322 36154.322 -1245.5836 -1245.5836 6000 -16035.487 -16035.487 -16108.602 -16108.602 282.96311 282.96311 36154.574 36154.574 -1003.5074 -1003.5074 Loop time of 10.9245 on 1 procs for 1000 steps with 2000 atoms Performance: 7.909 ns/day, 3.035 hours/ns, 91.538 timesteps/s 50.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.672 | 10.672 | 10.672 | 0.0 | 97.69 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.07161 | 0.07161 | 0.07161 | 0.0 | 0.66 Output | 2.7895e-05 | 2.7895e-05 | 2.7895e-05 | 0.0 | 0.00 Modify | 0.14868 | 0.14868 | 0.14868 | 0.0 | 1.36 Other | | 0.03172 | | | 0.29 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5439 ave 5439 max 5439 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 272880 ave 272880 max 272880 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 272880 Ave neighs/atom = 136.44 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 273.65359868249, Press = -7.49607600919225 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.195 | 4.195 | 4.195 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 6000 -16035.487 -16035.487 -16108.602 -16108.602 282.96311 282.96311 36154.574 36154.574 -1003.5074 -1003.5074 7000 -16034.089 -16034.089 -16108.681 -16108.681 288.67798 288.67798 36118.839 36118.839 1253.6399 1253.6399 Loop time of 11.0146 on 1 procs for 1000 steps with 2000 atoms Performance: 7.844 ns/day, 3.060 hours/ns, 90.789 timesteps/s 49.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.782 | 10.782 | 10.782 | 0.0 | 97.89 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.05188 | 0.05188 | 0.05188 | 0.0 | 0.47 Output | 2.5988e-05 | 2.5988e-05 | 2.5988e-05 | 0.0 | 0.00 Modify | 0.16858 | 0.16858 | 0.16858 | 0.0 | 1.53 Other | | 0.01172 | | | 0.11 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5446 ave 5446 max 5446 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 272776 ave 272776 max 272776 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 272776 Ave neighs/atom = 136.388 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 274.094766838442, Press = 11.063868666907 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.195 | 4.195 | 4.195 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 7000 -16034.089 -16034.089 -16108.681 -16108.681 288.67798 288.67798 36118.839 36118.839 1253.6399 1253.6399 8000 -16038.872 -16038.872 -16107.586 -16107.586 265.93189 265.93189 36136.468 36136.468 -119.22644 -119.22644 Loop time of 10.248 on 1 procs for 1000 steps with 2000 atoms Performance: 8.431 ns/day, 2.847 hours/ns, 97.580 timesteps/s 54.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 9.9545 | 9.9545 | 9.9545 | 0.0 | 97.14 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.052526 | 0.052526 | 0.052526 | 0.0 | 0.51 Output | 2.3127e-05 | 2.3127e-05 | 2.3127e-05 | 0.0 | 0.00 Modify | 0.16898 | 0.16898 | 0.16898 | 0.0 | 1.65 Other | | 0.07199 | | | 0.70 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5451 ave 5451 max 5451 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 272894 ave 272894 max 272894 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 272894 Ave neighs/atom = 136.447 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 274.094090499947, Press = 9.67504136122311 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.195 | 4.195 | 4.195 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 8000 -16038.872 -16038.872 -16107.586 -16107.586 265.93189 265.93189 36136.468 36136.468 -119.22644 -119.22644 9000 -16037.948 -16037.948 -16109.272 -16109.272 276.03048 276.03048 36125.249 36125.249 832.20275 832.20275 Loop time of 10.7799 on 1 procs for 1000 steps with 2000 atoms Performance: 8.015 ns/day, 2.994 hours/ns, 92.765 timesteps/s 50.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.47 | 10.47 | 10.47 | 0.0 | 97.12 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.071203 | 0.071203 | 0.071203 | 0.0 | 0.66 Output | 2.7895e-05 | 2.7895e-05 | 2.7895e-05 | 0.0 | 0.00 Modify | 0.18752 | 0.18752 | 0.18752 | 0.0 | 1.74 Other | | 0.05156 | | | 0.48 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5443 ave 5443 max 5443 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 272932 ave 272932 max 272932 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 272932 Ave neighs/atom = 136.466 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 274.253652525326, Press = 5.21991003606101 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.195 | 4.195 | 4.195 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 9000 -16037.948 -16037.948 -16109.272 -16109.272 276.03048 276.03048 36125.249 36125.249 832.20275 832.20275 10000 -16039.823 -16039.823 -16108.86 -16108.86 267.18215 267.18215 36121.84 36121.84 731.02704 731.02704 Loop time of 9.64409 on 1 procs for 1000 steps with 2000 atoms Performance: 8.959 ns/day, 2.679 hours/ns, 103.690 timesteps/s 56.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 9.4196 | 9.4196 | 9.4196 | 0.0 | 97.67 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.031489 | 0.031489 | 0.031489 | 0.0 | 0.33 Output | 4.6968e-05 | 4.6968e-05 | 4.6968e-05 | 0.0 | 0.00 Modify | 0.14882 | 0.14882 | 0.14882 | 0.0 | 1.54 Other | | 0.04414 | | | 0.46 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5446 ave 5446 max 5446 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 272860 ave 272860 max 272860 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 272860 Ave neighs/atom = 136.43 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 274.027942620703, Press = 17.1620255093775 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.195 | 4.195 | 4.195 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 10000 -16039.823 -16039.823 -16108.86 -16108.86 267.18215 267.18215 36121.84 36121.84 731.02704 731.02704 11000 -16037.96 -16037.96 -16105.745 -16105.745 262.33671 262.33671 36174.345 36174.345 -2307.6947 -2307.6947 Loop time of 9.29027 on 1 procs for 1000 steps with 2000 atoms Performance: 9.300 ns/day, 2.581 hours/ns, 107.639 timesteps/s 58.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 8.9999 | 8.9999 | 8.9999 | 0.0 | 96.87 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.071175 | 0.071175 | 0.071175 | 0.0 | 0.77 Output | 2.2173e-05 | 2.2173e-05 | 2.2173e-05 | 0.0 | 0.00 Modify | 0.18775 | 0.18775 | 0.18775 | 0.0 | 2.02 Other | | 0.03147 | | | 0.34 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5434 ave 5434 max 5434 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 272962 ave 272962 max 272962 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 272962 Ave neighs/atom = 136.481 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 274.124889441393, Press = 7.15169295012318 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.195 | 4.195 | 4.195 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 11000 -16037.96 -16037.96 -16105.745 -16105.745 262.33671 262.33671 36174.345 36174.345 -2307.6947 -2307.6947 12000 -16038.671 -16038.671 -16109.298 -16109.298 273.33268 273.33268 36083.141 36083.141 2700.4351 2700.4351 Loop time of 10.8762 on 1 procs for 1000 steps with 2000 atoms Performance: 7.944 ns/day, 3.021 hours/ns, 91.944 timesteps/s 49.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.525 | 10.525 | 10.525 | 0.0 | 96.77 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.091463 | 0.091463 | 0.091463 | 0.0 | 0.84 Output | 2.8849e-05 | 2.8849e-05 | 2.8849e-05 | 0.0 | 0.00 Modify | 0.24817 | 0.24817 | 0.24817 | 0.0 | 2.28 Other | | 0.01167 | | | 0.11 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5444 ave 5444 max 5444 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 272908 ave 272908 max 272908 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 272908 Ave neighs/atom = 136.454 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 274.061665532693, Press = 1.38318698884391 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.195 | 4.195 | 4.195 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 12000 -16038.671 -16038.671 -16109.298 -16109.298 273.33268 273.33268 36083.141 36083.141 2700.4351 2700.4351 13000 -16036.756 -16036.756 -16107.959 -16107.959 275.56128 275.56128 36123.248 36123.248 616.08355 616.08355 Loop time of 9.56378 on 1 procs for 1000 steps with 2000 atoms Performance: 9.034 ns/day, 2.657 hours/ns, 104.561 timesteps/s 56.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 9.3737 | 9.3737 | 9.3737 | 0.0 | 98.01 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.031087 | 0.031087 | 0.031087 | 0.0 | 0.33 Output | 2.7895e-05 | 2.7895e-05 | 2.7895e-05 | 0.0 | 0.00 Modify | 0.14743 | 0.14743 | 0.14743 | 0.0 | 1.54 Other | | 0.01152 | | | 0.12 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5442 ave 5442 max 5442 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 272956 ave 272956 max 272956 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 272956 Ave neighs/atom = 136.478 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 273.972034624631, Press = 8.91469781329417 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.195 | 4.195 | 4.195 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 13000 -16036.756 -16036.756 -16107.959 -16107.959 275.56128 275.56128 36123.248 36123.248 616.08355 616.08355 14000 -16039.218 -16039.218 -16109.721 -16109.721 272.85686 272.85686 36113.416 36113.416 700.82352 700.82352 Loop time of 9.62396 on 1 procs for 1000 steps with 2000 atoms Performance: 8.978 ns/day, 2.673 hours/ns, 103.907 timesteps/s 56.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 9.4427 | 9.4427 | 9.4427 | 0.0 | 98.12 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.041504 | 0.041504 | 0.041504 | 0.0 | 0.43 Output | 2.7895e-05 | 2.7895e-05 | 2.7895e-05 | 0.0 | 0.00 Modify | 0.12808 | 0.12808 | 0.12808 | 0.0 | 1.33 Other | | 0.0117 | | | 0.12 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5458 ave 5458 max 5458 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 272894 ave 272894 max 272894 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 272894 Ave neighs/atom = 136.447 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 273.974422360328, Press = 3.72619994296714 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.195 | 4.195 | 4.195 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 14000 -16039.218 -16039.218 -16109.721 -16109.721 272.85686 272.85686 36113.416 36113.416 700.82352 700.82352 15000 -16035.432 -16035.432 -16107.43 -16107.43 278.63726 278.63726 36127.832 36127.832 617.70416 617.70416 Loop time of 9.5675 on 1 procs for 1000 steps with 2000 atoms Performance: 9.031 ns/day, 2.658 hours/ns, 104.521 timesteps/s 56.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 9.3772 | 9.3772 | 9.3772 | 0.0 | 98.01 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.051099 | 0.051099 | 0.051099 | 0.0 | 0.53 Output | 2.7895e-05 | 2.7895e-05 | 2.7895e-05 | 0.0 | 0.00 Modify | 0.10777 | 0.10777 | 0.10777 | 0.0 | 1.13 Other | | 0.03143 | | | 0.33 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5438 ave 5438 max 5438 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 272872 ave 272872 max 272872 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 272872 Ave neighs/atom = 136.436 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 274.121002285844, Press = 6.70304216100369 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.195 | 4.195 | 4.195 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 15000 -16035.432 -16035.432 -16107.43 -16107.43 278.63726 278.63726 36127.832 36127.832 617.70416 617.70416 16000 -16038.563 -16038.563 -16110.492 -16110.492 278.37145 278.37145 36157.203 36157.203 -1351.8934 -1351.8934 Loop time of 9.53435 on 1 procs for 1000 steps with 2000 atoms Performance: 9.062 ns/day, 2.648 hours/ns, 104.884 timesteps/s 56.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 9.2838 | 9.2838 | 9.2838 | 0.0 | 97.37 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.051007 | 0.051007 | 0.051007 | 0.0 | 0.53 Output | 2.9087e-05 | 2.9087e-05 | 2.9087e-05 | 0.0 | 0.00 Modify | 0.18781 | 0.18781 | 0.18781 | 0.0 | 1.97 Other | | 0.01168 | | | 0.12 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5437 ave 5437 max 5437 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 272980 ave 272980 max 272980 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 272980 Ave neighs/atom = 136.49 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 274.029409276501, Press = 1.47346424133969 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.195 | 4.195 | 4.195 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 16000 -16038.563 -16038.563 -16110.492 -16110.492 278.37145 278.37145 36157.203 36157.203 -1351.8934 -1351.8934 17000 -16036.808 -16036.808 -16109.849 -16109.849 282.6741 282.6741 36100.491 36100.491 2091.1158 2091.1158 Loop time of 10.2626 on 1 procs for 1000 steps with 2000 atoms Performance: 8.419 ns/day, 2.851 hours/ns, 97.442 timesteps/s 53.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.011 | 10.011 | 10.011 | 0.0 | 97.54 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.071307 | 0.071307 | 0.071307 | 0.0 | 0.69 Output | 2.7895e-05 | 2.7895e-05 | 2.7895e-05 | 0.0 | 0.00 Modify | 0.16901 | 0.16901 | 0.16901 | 0.0 | 1.65 Other | | 0.01165 | | | 0.11 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5439 ave 5439 max 5439 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 272788 ave 272788 max 272788 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 272788 Ave neighs/atom = 136.394 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 273.965054798243, Press = -0.526304852516361 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.195 | 4.195 | 4.195 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 17000 -16036.808 -16036.808 -16109.849 -16109.849 282.6741 282.6741 36100.491 36100.491 2091.1158 2091.1158 18000 -16037.882 -16037.882 -16107.429 -16107.429 269.15532 269.15532 36113.3 36113.3 1104.3221 1104.3221 Loop time of 10.1439 on 1 procs for 1000 steps with 2000 atoms Performance: 8.517 ns/day, 2.818 hours/ns, 98.581 timesteps/s 53.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 9.8187 | 9.8187 | 9.8187 | 0.0 | 96.79 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.050947 | 0.050947 | 0.050947 | 0.0 | 0.50 Output | 2.7895e-05 | 2.7895e-05 | 2.7895e-05 | 0.0 | 0.00 Modify | 0.22835 | 0.22835 | 0.22835 | 0.0 | 2.25 Other | | 0.04593 | | | 0.45 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5435 ave 5435 max 5435 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 272938 ave 272938 max 272938 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 272938 Ave neighs/atom = 136.469 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 273.989070473798, Press = 3.18029859726154 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.195 | 4.195 | 4.195 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 18000 -16037.882 -16037.882 -16107.429 -16107.429 269.15532 269.15532 36113.3 36113.3 1104.3221 1104.3221 19000 -16039.52 -16039.52 -16109.441 -16109.441 270.60307 270.60307 36151.568 36151.568 -679.94379 -679.94379 Loop time of 8.2966 on 1 procs for 1000 steps with 2000 atoms Performance: 10.414 ns/day, 2.305 hours/ns, 120.531 timesteps/s 65.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 8.105 | 8.105 | 8.105 | 0.0 | 97.69 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.030914 | 0.030914 | 0.030914 | 0.0 | 0.37 Output | 2.718e-05 | 2.718e-05 | 2.718e-05 | 0.0 | 0.00 Modify | 0.14931 | 0.14931 | 0.14931 | 0.0 | 1.80 Other | | 0.01134 | | | 0.14 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5442 ave 5442 max 5442 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 273066 ave 273066 max 273066 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 273066 Ave neighs/atom = 136.533 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 273.963096167255, Press = 2.28559349253846 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.195 | 4.195 | 4.195 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 19000 -16039.52 -16039.52 -16109.441 -16109.441 270.60307 270.60307 36151.568 36151.568 -679.94379 -679.94379 20000 -16037.885 -16037.885 -16110.64 -16110.64 281.56997 281.56997 36116.676 36116.676 982.20532 982.20532 Loop time of 8.35845 on 1 procs for 1000 steps with 2000 atoms Performance: 10.337 ns/day, 2.322 hours/ns, 119.639 timesteps/s 63.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 8.1287 | 8.1287 | 8.1287 | 0.0 | 97.25 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.070601 | 0.070601 | 0.070601 | 0.0 | 0.84 Output | 2.6941e-05 | 2.6941e-05 | 2.6941e-05 | 0.0 | 0.00 Modify | 0.14771 | 0.14771 | 0.14771 | 0.0 | 1.77 Other | | 0.01137 | | | 0.14 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5445 ave 5445 max 5445 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 272830 ave 272830 max 272830 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 272830 Ave neighs/atom = 136.415 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 273.95271989767, Press = 0.660419664470627 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.195 | 4.195 | 4.195 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 20000 -16037.885 -16037.885 -16110.64 -16110.64 281.56997 281.56997 36116.676 36116.676 982.20532 982.20532 21000 -16038.857 -16038.857 -16108.405 -16108.405 269.15761 269.15761 36142.907 36142.907 -359.30237 -359.30237 Loop time of 8.31583 on 1 procs for 1000 steps with 2000 atoms Performance: 10.390 ns/day, 2.310 hours/ns, 120.253 timesteps/s 64.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 8.1048 | 8.1048 | 8.1048 | 0.0 | 97.46 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.050606 | 0.050606 | 0.050606 | 0.0 | 0.61 Output | 2.7895e-05 | 2.7895e-05 | 2.7895e-05 | 0.0 | 0.00 Modify | 0.14883 | 0.14883 | 0.14883 | 0.0 | 1.79 Other | | 0.01154 | | | 0.14 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5452 ave 5452 max 5452 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 272846 ave 272846 max 272846 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 272846 Ave neighs/atom = 136.423 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 273.870360914792, Press = 4.09046511064995 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.195 | 4.195 | 4.195 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 21000 -16038.857 -16038.857 -16108.405 -16108.405 269.15761 269.15761 36142.907 36142.907 -359.30237 -359.30237 22000 -16040.362 -16040.362 -16109.476 -16109.476 267.47864 267.47864 36138.29 36138.29 -251.31481 -251.31481 Loop time of 9.22385 on 1 procs for 1000 steps with 2000 atoms Performance: 9.367 ns/day, 2.562 hours/ns, 108.415 timesteps/s 58.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 8.9733 | 8.9733 | 8.9733 | 0.0 | 97.28 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.030819 | 0.030819 | 0.030819 | 0.0 | 0.33 Output | 2.9087e-05 | 2.9087e-05 | 2.9087e-05 | 0.0 | 0.00 Modify | 0.16819 | 0.16819 | 0.16819 | 0.0 | 1.82 Other | | 0.05155 | | | 0.56 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5448 ave 5448 max 5448 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 272862 ave 272862 max 272862 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 272862 Ave neighs/atom = 136.431 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 273.872417732984, Press = 1.28828341622735 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.195 | 4.195 | 4.195 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 22000 -16040.362 -16040.362 -16109.476 -16109.476 267.47864 267.47864 36138.29 36138.29 -251.31481 -251.31481 23000 -16036.723 -16036.723 -16109.192 -16109.192 280.46398 280.46398 36113.784 36113.784 1231.1811 1231.1811 Loop time of 8.82726 on 1 procs for 1000 steps with 2000 atoms Performance: 9.788 ns/day, 2.452 hours/ns, 113.285 timesteps/s 61.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 8.615 | 8.615 | 8.615 | 0.0 | 97.60 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.071023 | 0.071023 | 0.071023 | 0.0 | 0.80 Output | 2.9087e-05 | 2.9087e-05 | 2.9087e-05 | 0.0 | 0.00 Modify | 0.12962 | 0.12962 | 0.12962 | 0.0 | 1.47 Other | | 0.01154 | | | 0.13 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5443 ave 5443 max 5443 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 272816 ave 272816 max 272816 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 272816 Ave neighs/atom = 136.408 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 273.72851816369, Press = 2.83029259842321 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.195 | 4.195 | 4.195 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 23000 -16036.723 -16036.723 -16109.192 -16109.192 280.46398 280.46398 36113.784 36113.784 1231.1811 1231.1811 24000 -16039.175 -16039.175 -16108.092 -16108.092 266.71366 266.71366 36128.57 36128.57 249.46474 249.46474 Loop time of 6.46035 on 1 procs for 1000 steps with 2000 atoms Performance: 13.374 ns/day, 1.795 hours/ns, 154.790 timesteps/s 83.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 6.2885 | 6.2885 | 6.2885 | 0.0 | 97.34 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.030897 | 0.030897 | 0.030897 | 0.0 | 0.48 Output | 2.8849e-05 | 2.8849e-05 | 2.8849e-05 | 0.0 | 0.00 Modify | 0.12937 | 0.12937 | 0.12937 | 0.0 | 2.00 Other | | 0.01154 | | | 0.18 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5444 ave 5444 max 5444 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 272906 ave 272906 max 272906 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 272906 Ave neighs/atom = 136.453 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 273.670396148319, Press = 2.46028368580428 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.195 | 4.195 | 4.195 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 24000 -16039.175 -16039.175 -16108.092 -16108.092 266.71366 266.71366 36128.57 36128.57 249.46474 249.46474 25000 -16039.074 -16039.074 -16107.753 -16107.753 265.79163 265.79163 36168.211 36168.211 -1478.4037 -1478.4037 Loop time of 8.51046 on 1 procs for 1000 steps with 2000 atoms Performance: 10.152 ns/day, 2.364 hours/ns, 117.502 timesteps/s 63.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 8.3583 | 8.3583 | 8.3583 | 0.0 | 98.21 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.05117 | 0.05117 | 0.05117 | 0.0 | 0.60 Output | 2.1935e-05 | 2.1935e-05 | 2.1935e-05 | 0.0 | 0.00 Modify | 0.089298 | 0.089298 | 0.089298 | 0.0 | 1.05 Other | | 0.01165 | | | 0.14 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5455 ave 5455 max 5455 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 272956 ave 272956 max 272956 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 272956 Ave neighs/atom = 136.478 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 273.642709430364, Press = 1.6605784449187 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.195 | 4.195 | 4.195 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 25000 -16039.074 -16039.074 -16107.753 -16107.753 265.79163 265.79163 36168.211 36168.211 -1478.4037 -1478.4037 26000 -16035.161 -16035.161 -16107.512 -16107.512 280.00681 280.00681 36173.283 36173.283 -1767.0666 -1767.0666 Loop time of 9.21964 on 1 procs for 1000 steps with 2000 atoms Performance: 9.371 ns/day, 2.561 hours/ns, 108.464 timesteps/s 58.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 8.9895 | 8.9895 | 8.9895 | 0.0 | 97.50 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.030576 | 0.030576 | 0.030576 | 0.0 | 0.33 Output | 2.8133e-05 | 2.8133e-05 | 2.8133e-05 | 0.0 | 0.00 Modify | 0.16823 | 0.16823 | 0.16823 | 0.0 | 1.82 Other | | 0.03134 | | | 0.34 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5437 ave 5437 max 5437 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 272764 ave 272764 max 272764 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 272764 Ave neighs/atom = 136.382 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 273.636731782837, Press = 0.270262675597633 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.195 | 4.195 | 4.195 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 26000 -16035.161 -16035.161 -16107.512 -16107.512 280.00681 280.00681 36173.283 36173.283 -1767.0666 -1767.0666 27000 -16038.077 -16038.077 -16110.565 -16110.565 280.53978 280.53978 36084.032 36084.032 2921.0702 2921.0702 Loop time of 7.04643 on 1 procs for 1000 steps with 2000 atoms Performance: 12.262 ns/day, 1.957 hours/ns, 141.916 timesteps/s 76.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 6.884 | 6.884 | 6.884 | 0.0 | 97.70 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.030958 | 0.030958 | 0.030958 | 0.0 | 0.44 Output | 2.1935e-05 | 2.1935e-05 | 2.1935e-05 | 0.0 | 0.00 Modify | 0.12 | 0.12 | 0.12 | 0.0 | 1.70 Other | | 0.01141 | | | 0.16 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5433 ave 5433 max 5433 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 272812 ave 272812 max 272812 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 272812 Ave neighs/atom = 136.406 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 273.716952876479, Press = 2.28231591880303 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.195 | 4.195 | 4.195 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 27000 -16038.077 -16038.077 -16110.565 -16110.565 280.53978 280.53978 36084.032 36084.032 2921.0702 2921.0702 28000 -16035.123 -16035.123 -16107.241 -16107.241 279.10417 279.10417 36150.57 36150.57 -675.53018 -675.53018 Loop time of 8.87099 on 1 procs for 1000 steps with 2000 atoms Performance: 9.740 ns/day, 2.464 hours/ns, 112.727 timesteps/s 60.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 8.7191 | 8.7191 | 8.7191 | 0.0 | 98.29 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.051237 | 0.051237 | 0.051237 | 0.0 | 0.58 Output | 2.2173e-05 | 2.2173e-05 | 2.2173e-05 | 0.0 | 0.00 Modify | 0.089225 | 0.089225 | 0.089225 | 0.0 | 1.01 Other | | 0.01144 | | | 0.13 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5446 ave 5446 max 5446 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 272892 ave 272892 max 272892 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 272892 Ave neighs/atom = 136.446 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 273.730264227417, Press = 3.87018894102188 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.195 | 4.195 | 4.195 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 28000 -16035.123 -16035.123 -16107.241 -16107.241 279.10417 279.10417 36150.57 36150.57 -675.53018 -675.53018 29000 -16036.662 -16036.662 -16110.968 -16110.968 287.57404 287.57404 36160.251 36160.251 -1305.9386 -1305.9386 Loop time of 9.64877 on 1 procs for 1000 steps with 2000 atoms Performance: 8.955 ns/day, 2.680 hours/ns, 103.640 timesteps/s 55.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 9.4275 | 9.4275 | 9.4275 | 0.0 | 97.71 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.050401 | 0.050401 | 0.050401 | 0.0 | 0.52 Output | 2.1935e-05 | 2.1935e-05 | 2.1935e-05 | 0.0 | 0.00 Modify | 0.15792 | 0.15792 | 0.15792 | 0.0 | 1.64 Other | | 0.01297 | | | 0.13 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5427 ave 5427 max 5427 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 272792 ave 272792 max 272792 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 272792 Ave neighs/atom = 136.396 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 273.691813122889, Press = 0.226844772673577 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.195 | 4.195 | 4.195 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 29000 -16036.662 -16036.662 -16110.968 -16110.968 287.57404 287.57404 36160.251 36160.251 -1305.9386 -1305.9386 30000 -16038.876 -16038.876 -16109.31 -16109.31 272.58683 272.58683 36121.139 36121.139 737.51097 737.51097 Loop time of 7.1519 on 1 procs for 1000 steps with 2000 atoms Performance: 12.081 ns/day, 1.987 hours/ns, 139.823 timesteps/s 74.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 6.9498 | 6.9498 | 6.9498 | 0.0 | 97.17 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.031102 | 0.031102 | 0.031102 | 0.0 | 0.43 Output | 2.8133e-05 | 2.8133e-05 | 2.8133e-05 | 0.0 | 0.00 Modify | 0.15954 | 0.15954 | 0.15954 | 0.0 | 2.23 Other | | 0.01147 | | | 0.16 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5452 ave 5452 max 5452 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 272696 ave 272696 max 272696 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 272696 Ave neighs/atom = 136.348 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 273.595865903836, Press = 0.798935456811497 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.195 | 4.195 | 4.195 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 30000 -16038.876 -16038.876 -16109.31 -16109.31 272.58683 272.58683 36121.139 36121.139 737.51097 737.51097 31000 -16034.67 -16034.67 -16107.375 -16107.375 281.3772 281.3772 36124.285 36124.285 829.70142 829.70142 Loop time of 8.75898 on 1 procs for 1000 steps with 2000 atoms Performance: 9.864 ns/day, 2.433 hours/ns, 114.169 timesteps/s 62.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 8.5679 | 8.5679 | 8.5679 | 0.0 | 97.82 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.050899 | 0.050899 | 0.050899 | 0.0 | 0.58 Output | 2.7895e-05 | 2.7895e-05 | 2.7895e-05 | 0.0 | 0.00 Modify | 0.12874 | 0.12874 | 0.12874 | 0.0 | 1.47 Other | | 0.01139 | | | 0.13 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5439 ave 5439 max 5439 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 272796 ave 272796 max 272796 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 272796 Ave neighs/atom = 136.398 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 273.621523553018, Press = 2.03484310608273 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.195 | 4.195 | 4.195 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 31000 -16034.67 -16034.67 -16107.375 -16107.375 281.3772 281.3772 36124.285 36124.285 829.70142 829.70142 32000 -16040.257 -16040.257 -16110.466 -16110.466 271.71863 271.71863 36123.681 36123.681 357.4438 357.4438 Loop time of 7.06178 on 1 procs for 1000 steps with 2000 atoms Performance: 12.235 ns/day, 1.962 hours/ns, 141.607 timesteps/s 75.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 6.8217 | 6.8217 | 6.8217 | 0.0 | 96.60 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.030443 | 0.030443 | 0.030443 | 0.0 | 0.43 Output | 2.8133e-05 | 2.8133e-05 | 2.8133e-05 | 0.0 | 0.00 Modify | 0.1982 | 0.1982 | 0.1982 | 0.0 | 2.81 Other | | 0.01137 | | | 0.16 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5436 ave 5436 max 5436 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 272896 ave 272896 max 272896 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 272896 Ave neighs/atom = 136.448 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 273.617380427182, Press = 1.29674079197898 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.195 | 4.195 | 4.195 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 32000 -16040.257 -16040.257 -16110.466 -16110.466 271.71863 271.71863 36123.681 36123.681 357.4438 357.4438 33000 -16036.051 -16036.051 -16106.676 -16106.676 273.32472 273.32472 36134.173 36134.173 62.980056 62.980056 Loop time of 7.79821 on 1 procs for 1000 steps with 2000 atoms Performance: 11.079 ns/day, 2.166 hours/ns, 128.235 timesteps/s 69.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 7.6078 | 7.6078 | 7.6078 | 0.0 | 97.56 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.050939 | 0.050939 | 0.050939 | 0.0 | 0.65 Output | 2.9087e-05 | 2.9087e-05 | 2.9087e-05 | 0.0 | 0.00 Modify | 0.108 | 0.108 | 0.108 | 0.0 | 1.38 Other | | 0.03145 | | | 0.40 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5438 ave 5438 max 5438 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 272768 ave 272768 max 272768 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 272768 Ave neighs/atom = 136.384 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 273.658289716352, Press = -0.375213632912024 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.195 | 4.195 | 4.195 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 33000 -16036.051 -16036.051 -16106.676 -16106.676 273.32472 273.32472 36134.173 36134.173 62.980056 62.980056 34000 -16039.981 -16039.981 -16109.982 -16109.982 270.91316 270.91316 36098.255 36098.255 1986.4699 1986.4699 Loop time of 7.17279 on 1 procs for 1000 steps with 2000 atoms Performance: 12.046 ns/day, 1.992 hours/ns, 139.416 timesteps/s 76.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 6.9806 | 6.9806 | 6.9806 | 0.0 | 97.32 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.031349 | 0.031349 | 0.031349 | 0.0 | 0.44 Output | 2.9087e-05 | 2.9087e-05 | 2.9087e-05 | 0.0 | 0.00 Modify | 0.12902 | 0.12902 | 0.12902 | 0.0 | 1.80 Other | | 0.03176 | | | 0.44 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5450 ave 5450 max 5450 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 272978 ave 272978 max 272978 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 272978 Ave neighs/atom = 136.489 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 273.624658823755, Press = 2.96603776823103 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.195 | 4.195 | 4.195 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 34000 -16039.981 -16039.981 -16109.982 -16109.982 270.91316 270.91316 36098.255 36098.255 1986.4699 1986.4699 35000 -16039.575 -16039.575 -16110.321 -16110.321 273.7953 273.7953 36183.745 36183.745 -2624.9395 -2624.9395 Loop time of 8.50535 on 1 procs for 1000 steps with 2000 atoms Performance: 10.158 ns/day, 2.363 hours/ns, 117.573 timesteps/s 64.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 8.2988 | 8.2988 | 8.2988 | 0.0 | 97.57 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.085852 | 0.085852 | 0.085852 | 0.0 | 1.01 Output | 3.2902e-05 | 3.2902e-05 | 3.2902e-05 | 0.0 | 0.00 Modify | 0.10828 | 0.10828 | 0.10828 | 0.0 | 1.27 Other | | 0.01237 | | | 0.15 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5430 ave 5430 max 5430 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 272922 ave 272922 max 272922 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 272922 Ave neighs/atom = 136.461 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 273.592245389608, Press = 0.52480116089385 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.195 | 4.195 | 4.195 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 35000 -16039.575 -16039.575 -16110.321 -16110.321 273.7953 273.7953 36183.745 36183.745 -2624.9395 -2624.9395 36000 -16039.798 -16039.798 -16109.898 -16109.898 271.29315 271.29315 36129.648 36129.648 432.07761 432.07761 Loop time of 9.06631 on 1 procs for 1000 steps with 2000 atoms Performance: 9.530 ns/day, 2.518 hours/ns, 110.299 timesteps/s 59.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 8.8462 | 8.8462 | 8.8462 | 0.0 | 97.57 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.060124 | 0.060124 | 0.060124 | 0.0 | 0.66 Output | 2.8133e-05 | 2.8133e-05 | 2.8133e-05 | 0.0 | 0.00 Modify | 0.14844 | 0.14844 | 0.14844 | 0.0 | 1.64 Other | | 0.01152 | | | 0.13 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5426 ave 5426 max 5426 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 272694 ave 272694 max 272694 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 272694 Ave neighs/atom = 136.347 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 273.590025898998, Press = 0.320964306851406 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.195 | 4.195 | 4.195 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 36000 -16039.798 -16039.798 -16109.898 -16109.898 271.29315 271.29315 36129.648 36129.648 432.07761 432.07761 37000 -16034.064 -16034.064 -16106.982 -16106.982 282.19965 282.19965 36136.087 36136.087 326.5516 326.5516 Loop time of 8.18422 on 1 procs for 1000 steps with 2000 atoms Performance: 10.557 ns/day, 2.273 hours/ns, 122.186 timesteps/s 66.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 7.9937 | 7.9937 | 7.9937 | 0.0 | 97.67 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.03085 | 0.03085 | 0.03085 | 0.0 | 0.38 Output | 2.7895e-05 | 2.7895e-05 | 2.7895e-05 | 0.0 | 0.00 Modify | 0.12816 | 0.12816 | 0.12816 | 0.0 | 1.57 Other | | 0.03145 | | | 0.38 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5446 ave 5446 max 5446 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 272756 ave 272756 max 272756 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 272756 Ave neighs/atom = 136.378 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 273.565992045009, Press = 1.12068428502666 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.195 | 4.195 | 4.195 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 37000 -16034.064 -16034.064 -16106.982 -16106.982 282.19965 282.19965 36136.087 36136.087 326.5516 326.5516 38000 -16039.477 -16039.477 -16108.518 -16108.518 267.19423 267.19423 36173.125 36173.125 -1901.778 -1901.778 Loop time of 7.61195 on 1 procs for 1000 steps with 2000 atoms Performance: 11.351 ns/day, 2.114 hours/ns, 131.372 timesteps/s 70.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 7.4023 | 7.4023 | 7.4023 | 0.0 | 97.25 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.07072 | 0.07072 | 0.07072 | 0.0 | 0.93 Output | 2.718e-05 | 2.718e-05 | 2.718e-05 | 0.0 | 0.00 Modify | 0.1277 | 0.1277 | 0.1277 | 0.0 | 1.68 Other | | 0.01121 | | | 0.15 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5436 ave 5436 max 5436 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 272916 ave 272916 max 272916 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 272916 Ave neighs/atom = 136.458 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 273.593095459518, Press = 1.81488249937108 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.195 | 4.195 | 4.195 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 38000 -16039.477 -16039.477 -16108.518 -16108.518 267.19423 267.19423 36173.125 36173.125 -1901.778 -1901.778 39000 -16038.414 -16038.414 -16107.541 -16107.541 267.52943 267.52943 36141.022 36141.022 -35.113716 -35.113716 Loop time of 8.59523 on 1 procs for 1000 steps with 2000 atoms Performance: 10.052 ns/day, 2.388 hours/ns, 116.344 timesteps/s 62.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 8.4253 | 8.4253 | 8.4253 | 0.0 | 98.02 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.030769 | 0.030769 | 0.030769 | 0.0 | 0.36 Output | 3.6001e-05 | 3.6001e-05 | 3.6001e-05 | 0.0 | 0.00 Modify | 0.12783 | 0.12783 | 0.12783 | 0.0 | 1.49 Other | | 0.01131 | | | 0.13 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5447 ave 5447 max 5447 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 272802 ave 272802 max 272802 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 272802 Ave neighs/atom = 136.401 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 273.60543857187, Press = 0.725754368140159 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.195 | 4.195 | 4.195 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 39000 -16038.414 -16038.414 -16107.541 -16107.541 267.52943 267.52943 36141.022 36141.022 -35.113716 -35.113716 40000 -16036.609 -16036.609 -16108.756 -16108.756 279.21785 279.21785 36096.274 36096.274 2286.6839 2286.6839 Loop time of 8.09003 on 1 procs for 1000 steps with 2000 atoms Performance: 10.680 ns/day, 2.247 hours/ns, 123.609 timesteps/s 66.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 7.9001 | 7.9001 | 7.9001 | 0.0 | 97.65 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.030664 | 0.030664 | 0.030664 | 0.0 | 0.38 Output | 2.6941e-05 | 2.6941e-05 | 2.6941e-05 | 0.0 | 0.00 Modify | 0.14781 | 0.14781 | 0.14781 | 0.0 | 1.83 Other | | 0.01142 | | | 0.14 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5451 ave 5451 max 5451 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 272828 ave 272828 max 272828 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 272828 Ave neighs/atom = 136.414 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 273.520503664957, Press = 2.6539475481508 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.195 | 4.195 | 4.195 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 40000 -16036.609 -16036.609 -16108.756 -16108.756 279.21785 279.21785 36096.274 36096.274 2286.6839 2286.6839 41000 -16039.48 -16039.48 -16109.683 -16109.683 271.69201 271.69201 36198.259 36198.259 -3288.0473 -3288.0473 Loop time of 7.82724 on 1 procs for 1000 steps with 2000 atoms Performance: 11.038 ns/day, 2.174 hours/ns, 127.759 timesteps/s 69.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 7.5567 | 7.5567 | 7.5567 | 0.0 | 96.54 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.050663 | 0.050663 | 0.050663 | 0.0 | 0.65 Output | 2.1935e-05 | 2.1935e-05 | 2.1935e-05 | 0.0 | 0.00 Modify | 0.18842 | 0.18842 | 0.18842 | 0.0 | 2.41 Other | | 0.03142 | | | 0.40 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5440 ave 5440 max 5440 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 272924 ave 272924 max 272924 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 272924 Ave neighs/atom = 136.462 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 273.498834857078, Press = 1.18624683150194 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.195 | 4.195 | 4.195 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 41000 -16039.48 -16039.48 -16109.683 -16109.683 271.69201 271.69201 36198.259 36198.259 -3288.0473 -3288.0473 42000 -16037.07 -16037.07 -16107.746 -16107.746 273.52071 273.52071 36133.842 36133.842 157.98405 157.98405 Loop time of 7.56198 on 1 procs for 1000 steps with 2000 atoms Performance: 11.426 ns/day, 2.101 hours/ns, 132.241 timesteps/s 71.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 7.433 | 7.433 | 7.433 | 0.0 | 98.29 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.030503 | 0.030503 | 0.030503 | 0.0 | 0.40 Output | 2.9087e-05 | 2.9087e-05 | 2.9087e-05 | 0.0 | 0.00 Modify | 0.087301 | 0.087301 | 0.087301 | 0.0 | 1.15 Other | | 0.01112 | | | 0.15 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5431 ave 5431 max 5431 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 272574 ave 272574 max 272574 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 272574 Ave neighs/atom = 136.287 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 273.444304208647, Press = 0.303273902612266 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.195 | 4.195 | 4.195 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 42000 -16037.07 -16037.07 -16107.746 -16107.746 273.52071 273.52071 36133.842 36133.842 157.98405 157.98405 43000 -16041.251 -16041.251 -16112.576 -16112.576 276.03528 276.03528 36122.703 36122.703 770.4321 770.4321 Loop time of 6.49768 on 1 procs for 1000 steps with 2000 atoms Performance: 13.297 ns/day, 1.805 hours/ns, 153.901 timesteps/s 83.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 6.3264 | 6.3264 | 6.3264 | 0.0 | 97.36 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.030758 | 0.030758 | 0.030758 | 0.0 | 0.47 Output | 4.1008e-05 | 4.1008e-05 | 4.1008e-05 | 0.0 | 0.00 Modify | 0.12913 | 0.12913 | 0.12913 | 0.0 | 1.99 Other | | 0.01135 | | | 0.17 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5438 ave 5438 max 5438 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 272822 ave 272822 max 272822 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 272822 Ave neighs/atom = 136.411 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 273.409547994879, Press = 1.54417306246685 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.195 | 4.195 | 4.195 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 43000 -16041.251 -16041.251 -16112.576 -16112.576 276.03528 276.03528 36122.703 36122.703 770.4321 770.4321 44000 -16036.794 -16036.794 -16106.821 -16106.821 271.01133 271.01133 36137.892 36137.892 163.17939 163.17939 Loop time of 6.98391 on 1 procs for 1000 steps with 2000 atoms Performance: 12.371 ns/day, 1.940 hours/ns, 143.186 timesteps/s 75.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 6.8141 | 6.8141 | 6.8141 | 0.0 | 97.57 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.050215 | 0.050215 | 0.050215 | 0.0 | 0.72 Output | 2.1935e-05 | 2.1935e-05 | 2.1935e-05 | 0.0 | 0.00 Modify | 0.10849 | 0.10849 | 0.10849 | 0.0 | 1.55 Other | | 0.01111 | | | 0.16 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5452 ave 5452 max 5452 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 272622 ave 272622 max 272622 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 272622 Ave neighs/atom = 136.311 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 273.405493004784, Press = 1.93459308325999 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.195 | 4.195 | 4.195 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 44000 -16036.794 -16036.794 -16106.821 -16106.821 271.01133 271.01133 36137.892 36137.892 163.17939 163.17939 45000 -16038.882 -16038.882 -16108.9 -16108.9 270.97457 270.97457 36143.563 36143.563 -473.75897 -473.75897 Loop time of 7.02803 on 1 procs for 1000 steps with 2000 atoms Performance: 12.294 ns/day, 1.952 hours/ns, 142.287 timesteps/s 75.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 6.8588 | 6.8588 | 6.8588 | 0.0 | 97.59 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.030072 | 0.030072 | 0.030072 | 0.0 | 0.43 Output | 2.7895e-05 | 2.7895e-05 | 2.7895e-05 | 0.0 | 0.00 Modify | 0.12804 | 0.12804 | 0.12804 | 0.0 | 1.82 Other | | 0.01104 | | | 0.16 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5447 ave 5447 max 5447 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 272808 ave 272808 max 272808 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 272808 Ave neighs/atom = 136.404 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 273.440255424093, Press = -0.314312594859968 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.195 | 4.195 | 4.195 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 45000 -16038.882 -16038.882 -16108.9 -16108.9 270.97457 270.97457 36143.563 36143.563 -473.75897 -473.75897 46000 -16041.297 -16041.297 -16110.977 -16110.977 269.66977 269.66977 36099.75 36099.75 1938.7177 1938.7177 Loop time of 6.87546 on 1 procs for 1000 steps with 2000 atoms Performance: 12.566 ns/day, 1.910 hours/ns, 145.445 timesteps/s 77.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 6.7041 | 6.7041 | 6.7041 | 0.0 | 97.51 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.030232 | 0.030232 | 0.030232 | 0.0 | 0.44 Output | 2.6941e-05 | 2.6941e-05 | 2.6941e-05 | 0.0 | 0.00 Modify | 0.12995 | 0.12995 | 0.12995 | 0.0 | 1.89 Other | | 0.01117 | | | 0.16 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5453 ave 5453 max 5453 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 272786 ave 272786 max 272786 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 272786 Ave neighs/atom = 136.393 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 273.449699350004, Press = 1.1523998474467 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.195 | 4.195 | 4.195 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 46000 -16041.297 -16041.297 -16110.977 -16110.977 269.66977 269.66977 36099.75 36099.75 1938.7177 1938.7177 47000 -16038.032 -16038.032 -16108.395 -16108.395 272.30934 272.30934 36156.407 36156.407 -986.16854 -986.16854 Loop time of 6.45022 on 1 procs for 1000 steps with 2000 atoms Performance: 13.395 ns/day, 1.792 hours/ns, 155.033 timesteps/s 82.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 6.3003 | 6.3003 | 6.3003 | 0.0 | 97.68 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.030683 | 0.030683 | 0.030683 | 0.0 | 0.48 Output | 2.7895e-05 | 2.7895e-05 | 2.7895e-05 | 0.0 | 0.00 Modify | 0.10799 | 0.10799 | 0.10799 | 0.0 | 1.67 Other | | 0.01122 | | | 0.17 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5448 ave 5448 max 5448 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 272798 ave 272798 max 272798 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 272798 Ave neighs/atom = 136.399 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 273.371851305647, Press = 1.85275705655703 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.195 | 4.195 | 4.195 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 47000 -16038.032 -16038.032 -16108.395 -16108.395 272.30934 272.30934 36156.407 36156.407 -986.16854 -986.16854 48000 -16038.848 -16038.848 -16107.907 -16107.907 267.26646 267.26646 36148.055 36148.055 -422.20024 -422.20024 Loop time of 7.1107 on 1 procs for 1000 steps with 2000 atoms Performance: 12.151 ns/day, 1.975 hours/ns, 140.633 timesteps/s 74.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 6.9204 | 6.9204 | 6.9204 | 0.0 | 97.32 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.049888 | 0.049888 | 0.049888 | 0.0 | 0.70 Output | 2.1935e-05 | 2.1935e-05 | 2.1935e-05 | 0.0 | 0.00 Modify | 0.12885 | 0.12885 | 0.12885 | 0.0 | 1.81 Other | | 0.01149 | | | 0.16 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5431 ave 5431 max 5431 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 272810 ave 272810 max 272810 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 272810 Ave neighs/atom = 136.405 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 273.387397160643, Press = -0.242797756761129 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.195 | 4.195 | 4.195 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 48000 -16038.848 -16038.848 -16107.907 -16107.907 267.26646 267.26646 36148.055 36148.055 -422.20024 -422.20024 49000 -16038.774 -16038.774 -16108.667 -16108.667 270.49276 270.49276 36089.909 36089.909 2258.0303 2258.0303 Loop time of 6.74235 on 1 procs for 1000 steps with 2000 atoms Performance: 12.815 ns/day, 1.873 hours/ns, 148.316 timesteps/s 78.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 6.5728 | 6.5728 | 6.5728 | 0.0 | 97.49 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.029642 | 0.029642 | 0.029642 | 0.0 | 0.44 Output | 2.9087e-05 | 2.9087e-05 | 2.9087e-05 | 0.0 | 0.00 Modify | 0.12884 | 0.12884 | 0.12884 | 0.0 | 1.91 Other | | 0.01102 | | | 0.16 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5446 ave 5446 max 5446 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 272826 ave 272826 max 272826 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 272826 Ave neighs/atom = 136.413 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 273.427317917162, Press = 0.764054587103741 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.195 | 4.195 | 4.195 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 49000 -16038.774 -16038.774 -16108.667 -16108.667 270.49276 270.49276 36089.909 36089.909 2258.0303 2258.0303 50000 -16039.276 -16039.276 -16110.607 -16110.607 276.05576 276.05576 36134.873 36134.873 -18.280738 -18.280738 Loop time of 6.31569 on 1 procs for 1000 steps with 2000 atoms Performance: 13.680 ns/day, 1.754 hours/ns, 158.336 timesteps/s 83.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 6.1258 | 6.1258 | 6.1258 | 0.0 | 96.99 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.030202 | 0.030202 | 0.030202 | 0.0 | 0.48 Output | 2.8133e-05 | 2.8133e-05 | 2.8133e-05 | 0.0 | 0.00 Modify | 0.12848 | 0.12848 | 0.12848 | 0.0 | 2.03 Other | | 0.03115 | | | 0.49 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5449 ave 5449 max 5449 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 272934 ave 272934 max 272934 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 272934 Ave neighs/atom = 136.467 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 273.459703276806, Press = 1.69745706770451 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.195 | 4.195 | 4.195 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 50000 -16039.276 -16039.276 -16110.607 -16110.607 276.05576 276.05576 36134.873 36134.873 -18.280738 -18.280738 51000 -16035.921 -16035.921 -16108.048 -16108.048 279.13921 279.13921 36154.546 36154.546 -854.25337 -854.25337 Loop time of 7.02669 on 1 procs for 1000 steps with 2000 atoms Performance: 12.296 ns/day, 1.952 hours/ns, 142.315 timesteps/s 75.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 6.7974 | 6.7974 | 6.7974 | 0.0 | 96.74 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.09013 | 0.09013 | 0.09013 | 0.0 | 1.28 Output | 2.8133e-05 | 2.8133e-05 | 2.8133e-05 | 0.0 | 0.00 Modify | 0.12786 | 0.12786 | 0.12786 | 0.0 | 1.82 Other | | 0.01127 | | | 0.16 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5451 ave 5451 max 5451 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 272736 ave 272736 max 272736 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 272736 Ave neighs/atom = 136.368 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 273.462727115131, Press = 0.639223822940981 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.195 | 4.195 | 4.195 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 51000 -16035.921 -16035.921 -16108.048 -16108.048 279.13921 279.13921 36154.546 36154.546 -854.25337 -854.25337 52000 -16038.832 -16038.832 -16107.894 -16107.894 267.27831 267.27831 36123.211 36123.211 701.78966 701.78966 Loop time of 6.46336 on 1 procs for 1000 steps with 2000 atoms Performance: 13.368 ns/day, 1.795 hours/ns, 154.718 timesteps/s 82.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 6.3139 | 6.3139 | 6.3139 | 0.0 | 97.69 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.030281 | 0.030281 | 0.030281 | 0.0 | 0.47 Output | 2.7895e-05 | 2.7895e-05 | 2.7895e-05 | 0.0 | 0.00 Modify | 0.087902 | 0.087902 | 0.087902 | 0.0 | 1.36 Other | | 0.03126 | | | 0.48 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5442 ave 5442 max 5442 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 272884 ave 272884 max 272884 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 272884 Ave neighs/atom = 136.442 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 273.467665144018, Press = 0.825541885168705 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.195 | 4.195 | 4.195 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 52000 -16038.832 -16038.832 -16107.894 -16107.894 267.27831 267.27831 36123.211 36123.211 701.78966 701.78966 53000 -16039.34 -16039.34 -16108.75 -16108.75 268.62308 268.62308 36145.497 36145.497 -546.22383 -546.22383 Loop time of 7.06518 on 1 procs for 1000 steps with 2000 atoms Performance: 12.229 ns/day, 1.963 hours/ns, 141.539 timesteps/s 75.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 6.8546 | 6.8546 | 6.8546 | 0.0 | 97.02 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.050099 | 0.050099 | 0.050099 | 0.0 | 0.71 Output | 2.6941e-05 | 2.6941e-05 | 2.6941e-05 | 0.0 | 0.00 Modify | 0.1293 | 0.1293 | 0.1293 | 0.0 | 1.83 Other | | 0.03113 | | | 0.44 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5420 ave 5420 max 5420 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 272836 ave 272836 max 272836 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 272836 Ave neighs/atom = 136.418 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 273.461813083754, Press = 0.665167771445081 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.195 | 4.195 | 4.195 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 53000 -16039.34 -16039.34 -16108.75 -16108.75 268.62308 268.62308 36145.497 36145.497 -546.22383 -546.22383 54000 -16036.063 -16036.063 -16106.579 -16106.579 272.90151 272.90151 36160.667 36160.667 -998.36683 -998.36683 Loop time of 6.56253 on 1 procs for 1000 steps with 2000 atoms Performance: 13.166 ns/day, 1.823 hours/ns, 152.380 timesteps/s 81.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 6.3917 | 6.3917 | 6.3917 | 0.0 | 97.40 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.030373 | 0.030373 | 0.030373 | 0.0 | 0.46 Output | 2.8849e-05 | 2.8849e-05 | 2.8849e-05 | 0.0 | 0.00 Modify | 0.12919 | 0.12919 | 0.12919 | 0.0 | 1.97 Other | | 0.01122 | | | 0.17 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5451 ave 5451 max 5451 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 272838 ave 272838 max 272838 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 272838 Ave neighs/atom = 136.419 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 273.467848738521, Press = -0.139932910059164 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.195 | 4.195 | 4.195 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 54000 -16036.063 -16036.063 -16106.579 -16106.579 272.90151 272.90151 36160.667 36160.667 -998.36683 -998.36683 55000 -16038.567 -16038.567 -16108.542 -16108.542 270.80973 270.80973 36094.216 36094.216 2366.6978 2366.6978 Loop time of 8.12786 on 1 procs for 1000 steps with 2000 atoms Performance: 10.630 ns/day, 2.258 hours/ns, 123.034 timesteps/s 65.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 7.8981 | 7.8981 | 7.8981 | 0.0 | 97.17 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.05028 | 0.05028 | 0.05028 | 0.0 | 0.62 Output | 2.9087e-05 | 2.9087e-05 | 2.9087e-05 | 0.0 | 0.00 Modify | 0.14817 | 0.14817 | 0.14817 | 0.0 | 1.82 Other | | 0.03128 | | | 0.38 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5406 ave 5406 max 5406 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 272900 ave 272900 max 272900 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 272900 Ave neighs/atom = 136.45 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 273.493256233055, Press = 0.688534988259402 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.195 | 4.195 | 4.195 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 55000 -16038.567 -16038.567 -16108.542 -16108.542 270.80973 270.80973 36094.216 36094.216 2366.6978 2366.6978 56000 -16034.505 -16034.505 -16107.161 -16107.161 281.18871 281.18871 36139.429 36139.429 179.33582 179.33582 Loop time of 6.81673 on 1 procs for 1000 steps with 2000 atoms Performance: 12.675 ns/day, 1.894 hours/ns, 146.698 timesteps/s 79.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 6.6861 | 6.6861 | 6.6861 | 0.0 | 98.08 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.031047 | 0.031047 | 0.031047 | 0.0 | 0.46 Output | 5.4836e-05 | 5.4836e-05 | 5.4836e-05 | 0.0 | 0.00 Modify | 0.088282 | 0.088282 | 0.088282 | 0.0 | 1.30 Other | | 0.0112 | | | 0.16 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5449 ave 5449 max 5449 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 272934 ave 272934 max 272934 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 272934 Ave neighs/atom = 136.467 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 273.518665910513, Press = 1.778739856325 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.195 | 4.195 | 4.195 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 56000 -16034.505 -16034.505 -16107.161 -16107.161 281.18871 281.18871 36139.429 36139.429 179.33582 179.33582 57000 -16038.786 -16038.786 -16109.13 -16109.13 272.23724 272.23724 36158.139 36158.139 -973.75684 -973.75684 Loop time of 6.7432 on 1 procs for 1000 steps with 2000 atoms Performance: 12.813 ns/day, 1.873 hours/ns, 148.297 timesteps/s 78.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 6.5939 | 6.5939 | 6.5939 | 0.0 | 97.79 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.029888 | 0.029888 | 0.029888 | 0.0 | 0.44 Output | 2.2173e-05 | 2.2173e-05 | 2.2173e-05 | 0.0 | 0.00 Modify | 0.10831 | 0.10831 | 0.10831 | 0.0 | 1.61 Other | | 0.01105 | | | 0.16 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5460 ave 5460 max 5460 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 272782 ave 272782 max 272782 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 272782 Ave neighs/atom = 136.391 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 273.535677914278, Press = 0.303867769403741 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.195 | 4.195 | 4.195 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 57000 -16038.786 -16038.786 -16109.13 -16109.13 272.23724 272.23724 36158.139 36158.139 -973.75684 -973.75684 58000 -16037.775 -16037.775 -16109.417 -16109.417 277.26187 277.26187 36118.466 36118.466 1124.5272 1124.5272 Loop time of 6.98393 on 1 procs for 1000 steps with 2000 atoms Performance: 12.371 ns/day, 1.940 hours/ns, 143.186 timesteps/s 75.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 6.8346 | 6.8346 | 6.8346 | 0.0 | 97.86 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.050107 | 0.050107 | 0.050107 | 0.0 | 0.72 Output | 2.7895e-05 | 2.7895e-05 | 2.7895e-05 | 0.0 | 0.00 Modify | 0.088161 | 0.088161 | 0.088161 | 0.0 | 1.26 Other | | 0.01102 | | | 0.16 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5445 ave 5445 max 5445 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 272752 ave 272752 max 272752 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 272752 Ave neighs/atom = 136.376 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 273.546659872697, Press = 0.71574469616265 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.195 | 4.195 | 4.195 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 58000 -16037.775 -16037.775 -16109.417 -16109.417 277.26187 277.26187 36118.466 36118.466 1124.5272 1124.5272 59000 -16040.353 -16040.353 -16111.207 -16111.207 274.21401 274.21401 36094.54 36094.54 2360.3357 2360.3357 Loop time of 7.2933 on 1 procs for 1000 steps with 2000 atoms Performance: 11.846 ns/day, 2.026 hours/ns, 137.112 timesteps/s 72.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 7.0749 | 7.0749 | 7.0749 | 0.0 | 97.01 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.059953 | 0.059953 | 0.059953 | 0.0 | 0.82 Output | 2.8849e-05 | 2.8849e-05 | 2.8849e-05 | 0.0 | 0.00 Modify | 0.14736 | 0.14736 | 0.14736 | 0.0 | 2.02 Other | | 0.01104 | | | 0.15 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5441 ave 5441 max 5441 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 272794 ave 272794 max 272794 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 272794 Ave neighs/atom = 136.397 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 273.469721204318, Press = 2.40967474007601 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.195 | 4.195 | 4.195 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 59000 -16040.353 -16040.353 -16111.207 -16111.207 274.21401 274.21401 36094.54 36094.54 2360.3357 2360.3357 60000 -16036.822 -16036.822 -16109.391 -16109.391 280.84943 280.84943 36191.674 36191.674 -2705.3677 -2705.3677 Loop time of 6.68044 on 1 procs for 1000 steps with 2000 atoms Performance: 12.933 ns/day, 1.856 hours/ns, 149.691 timesteps/s 79.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 6.5507 | 6.5507 | 6.5507 | 0.0 | 98.06 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.030018 | 0.030018 | 0.030018 | 0.0 | 0.45 Output | 2.3127e-05 | 2.3127e-05 | 2.3127e-05 | 0.0 | 0.00 Modify | 0.088501 | 0.088501 | 0.088501 | 0.0 | 1.32 Other | | 0.01125 | | | 0.17 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5442 ave 5442 max 5442 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 272778 ave 272778 max 272778 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 272778 Ave neighs/atom = 136.389 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 273.432438460997, Press = 0.758475746502657 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.195 | 4.195 | 4.195 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 60000 -16036.822 -16036.822 -16109.391 -16109.391 280.84943 280.84943 36191.674 36191.674 -2705.3677 -2705.3677 61000 -16041.649 -16041.649 -16109.433 -16109.433 262.33203 262.33203 36113.041 36113.041 1379.5506 1379.5506 Loop time of 6.72737 on 1 procs for 1000 steps with 2000 atoms Performance: 12.843 ns/day, 1.869 hours/ns, 148.647 timesteps/s 78.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 6.5787 | 6.5787 | 6.5787 | 0.0 | 97.79 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.03011 | 0.03011 | 0.03011 | 0.0 | 0.45 Output | 2.7895e-05 | 2.7895e-05 | 2.7895e-05 | 0.0 | 0.00 Modify | 0.087321 | 0.087321 | 0.087321 | 0.0 | 1.30 Other | | 0.03122 | | | 0.46 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5449 ave 5449 max 5449 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 272694 ave 272694 max 272694 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 272694 Ave neighs/atom = 136.347 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 273.392991731877, Press = 0.600267942645769 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.195 | 4.195 | 4.195 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 61000 -16041.649 -16041.649 -16109.433 -16109.433 262.33203 262.33203 36113.041 36113.041 1379.5506 1379.5506 62000 -16030.176 -16030.176 -16104.351 -16104.351 287.06325 287.06325 36127.131 36127.131 1206.4641 1206.4641 Loop time of 6.5956 on 1 procs for 1000 steps with 2000 atoms Performance: 13.100 ns/day, 1.832 hours/ns, 151.616 timesteps/s 81.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 6.4661 | 6.4661 | 6.4661 | 0.0 | 98.04 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.030097 | 0.030097 | 0.030097 | 0.0 | 0.46 Output | 2.718e-05 | 2.718e-05 | 2.718e-05 | 0.0 | 0.00 Modify | 0.08811 | 0.08811 | 0.08811 | 0.0 | 1.34 Other | | 0.01126 | | | 0.17 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5437 ave 5437 max 5437 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 272774 ave 272774 max 272774 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 272774 Ave neighs/atom = 136.387 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 273.419489849875, Press = 1.22282101696279 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.195 | 4.195 | 4.195 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 62000 -16030.176 -16030.176 -16104.351 -16104.351 287.06325 287.06325 36127.131 36127.131 1206.4641 1206.4641 63000 -16040.129 -16040.129 -16111.745 -16111.745 277.15859 277.15859 36168.556 36168.556 -1538.7649 -1538.7649 Loop time of 6.9358 on 1 procs for 1000 steps with 2000 atoms Performance: 12.457 ns/day, 1.927 hours/ns, 144.179 timesteps/s 76.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 6.7463 | 6.7463 | 6.7463 | 0.0 | 97.27 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.050071 | 0.050071 | 0.050071 | 0.0 | 0.72 Output | 2.7895e-05 | 2.7895e-05 | 2.7895e-05 | 0.0 | 0.00 Modify | 0.12827 | 0.12827 | 0.12827 | 0.0 | 1.85 Other | | 0.01114 | | | 0.16 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5440 ave 5440 max 5440 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 272902 ave 272902 max 272902 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 272902 Ave neighs/atom = 136.451 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 273.442233961792, Press = 0.304771841059761 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.195 | 4.195 | 4.195 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 63000 -16040.129 -16040.129 -16111.745 -16111.745 277.15859 277.15859 36168.556 36168.556 -1538.7649 -1538.7649 64000 -16036.209 -16036.209 -16108.112 -16108.112 278.2718 278.2718 36122.685 36122.685 1085.8047 1085.8047 Loop time of 6.23142 on 1 procs for 1000 steps with 2000 atoms Performance: 13.865 ns/day, 1.731 hours/ns, 160.477 timesteps/s 84.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 6.1023 | 6.1023 | 6.1023 | 0.0 | 97.93 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.029838 | 0.029838 | 0.029838 | 0.0 | 0.48 Output | 2.8849e-05 | 2.8849e-05 | 2.8849e-05 | 0.0 | 0.00 Modify | 0.088239 | 0.088239 | 0.088239 | 0.0 | 1.42 Other | | 0.01102 | | | 0.18 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5450 ave 5450 max 5450 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 272628 ave 272628 max 272628 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 272628 Ave neighs/atom = 136.314 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 273.423303719195, Press = 0.252250821678941 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.195 | 4.195 | 4.195 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 64000 -16036.209 -16036.209 -16108.112 -16108.112 278.2718 278.2718 36122.685 36122.685 1085.8047 1085.8047 65000 -16039.976 -16039.976 -16108.681 -16108.681 265.89514 265.89514 36074.317 36074.317 3381.3355 3381.3355 Loop time of 6.13851 on 1 procs for 1000 steps with 2000 atoms Performance: 14.075 ns/day, 1.705 hours/ns, 162.906 timesteps/s 87.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 6.009 | 6.009 | 6.009 | 0.0 | 97.89 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.030206 | 0.030206 | 0.030206 | 0.0 | 0.49 Output | 2.8849e-05 | 2.8849e-05 | 2.8849e-05 | 0.0 | 0.00 Modify | 0.088118 | 0.088118 | 0.088118 | 0.0 | 1.44 Other | | 0.01118 | | | 0.18 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5446 ave 5446 max 5446 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 272808 ave 272808 max 272808 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 272808 Ave neighs/atom = 136.404 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 273.41104980371, Press = 1.19956612276341 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.195 | 4.195 | 4.195 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 65000 -16039.976 -16039.976 -16108.681 -16108.681 265.89514 265.89514 36074.317 36074.317 3381.3355 3381.3355 66000 -16035.301 -16035.301 -16108.708 -16108.708 284.09326 284.09326 36183.478 36183.478 -2221.1924 -2221.1924 Loop time of 6.62351 on 1 procs for 1000 steps with 2000 atoms Performance: 13.044 ns/day, 1.840 hours/ns, 150.977 timesteps/s 80.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 6.4403 | 6.4403 | 6.4403 | 0.0 | 97.23 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.030214 | 0.030214 | 0.030214 | 0.0 | 0.46 Output | 2.6941e-05 | 2.6941e-05 | 2.6941e-05 | 0.0 | 0.00 Modify | 0.14182 | 0.14182 | 0.14182 | 0.0 | 2.14 Other | | 0.01117 | | | 0.17 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5460 ave 5460 max 5460 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 272928 ave 272928 max 272928 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 272928 Ave neighs/atom = 136.464 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 273.408837374694, Press = 0.762763093150326 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.195 | 4.195 | 4.195 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 66000 -16035.301 -16035.301 -16108.708 -16108.708 284.09326 284.09326 36183.478 36183.478 -2221.1924 -2221.1924 67000 -16040.15 -16040.15 -16110.915 -16110.915 273.86729 273.86729 36125.594 36125.594 484.53143 484.53143 Loop time of 6.82013 on 1 procs for 1000 steps with 2000 atoms Performance: 12.668 ns/day, 1.894 hours/ns, 146.625 timesteps/s 77.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 6.6401 | 6.6401 | 6.6401 | 0.0 | 97.36 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.02995 | 0.02995 | 0.02995 | 0.0 | 0.44 Output | 2.6941e-05 | 2.6941e-05 | 2.6941e-05 | 0.0 | 0.00 Modify | 0.13894 | 0.13894 | 0.13894 | 0.0 | 2.04 Other | | 0.01111 | | | 0.16 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5432 ave 5432 max 5432 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 272714 ave 272714 max 272714 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 272714 Ave neighs/atom = 136.357 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 273.383401783481, Press = 0.213977444959736 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.195 | 4.195 | 4.195 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 67000 -16040.15 -16040.15 -16110.915 -16110.915 273.86729 273.86729 36125.594 36125.594 484.53143 484.53143 68000 -16036.683 -16036.683 -16108.152 -16108.152 276.59003 276.59003 36111.488 36111.488 1677.7163 1677.7163 Loop time of 7.21017 on 1 procs for 1000 steps with 2000 atoms Performance: 11.983 ns/day, 2.003 hours/ns, 138.693 timesteps/s 73.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 7.02 | 7.02 | 7.02 | 0.0 | 97.36 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.049689 | 0.049689 | 0.049689 | 0.0 | 0.69 Output | 2.8133e-05 | 2.8133e-05 | 2.8133e-05 | 0.0 | 0.00 Modify | 0.12724 | 0.12724 | 0.12724 | 0.0 | 1.76 Other | | 0.01318 | | | 0.18 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5443 ave 5443 max 5443 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 272676 ave 272676 max 272676 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 272676 Ave neighs/atom = 136.338 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 273.362243710721, Press = 1.02067269096501 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.195 | 4.195 | 4.195 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 68000 -16036.683 -16036.683 -16108.152 -16108.152 276.59003 276.59003 36111.488 36111.488 1677.7163 1677.7163 69000 -16040.471 -16040.471 -16110.503 -16110.503 271.03377 271.03377 36150.657 36150.657 -575.66266 -575.66266 Loop time of 6.46879 on 1 procs for 1000 steps with 2000 atoms Performance: 13.356 ns/day, 1.797 hours/ns, 154.588 timesteps/s 82.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 6.3202 | 6.3202 | 6.3202 | 0.0 | 97.70 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.030107 | 0.030107 | 0.030107 | 0.0 | 0.47 Output | 2.1935e-05 | 2.1935e-05 | 2.1935e-05 | 0.0 | 0.00 Modify | 0.10741 | 0.10741 | 0.10741 | 0.0 | 1.66 Other | | 0.01106 | | | 0.17 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5448 ave 5448 max 5448 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 272912 ave 272912 max 272912 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 272912 Ave neighs/atom = 136.456 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 273.326029221893, Press = 0.898510854593704 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.195 | 4.195 | 4.195 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 69000 -16040.471 -16040.471 -16110.503 -16110.503 271.03377 271.03377 36150.657 36150.657 -575.66266 -575.66266 70000 -16035.144 -16035.144 -16106.122 -16106.122 274.69411 274.69411 36159.648 36159.648 -693.8311 -693.8311 Loop time of 7.39269 on 1 procs for 1000 steps with 2000 atoms Performance: 11.687 ns/day, 2.054 hours/ns, 135.269 timesteps/s 72.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 7.2624 | 7.2624 | 7.2624 | 0.0 | 98.24 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.030197 | 0.030197 | 0.030197 | 0.0 | 0.41 Output | 2.1935e-05 | 2.1935e-05 | 2.1935e-05 | 0.0 | 0.00 Modify | 0.088831 | 0.088831 | 0.088831 | 0.0 | 1.20 Other | | 0.01128 | | | 0.15 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5451 ave 5451 max 5451 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 272772 ave 272772 max 272772 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 272772 Ave neighs/atom = 136.386 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 273.316706117578, Press = 0.559086731115109 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.195 | 4.195 | 4.195 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 70000 -16035.144 -16035.144 -16106.122 -16106.122 274.69411 274.69411 36159.648 36159.648 -693.8311 -693.8311 71000 -16039.701 -16039.701 -16108.04 -16108.04 264.47813 264.47813 36129.545 36129.545 757.52909 757.52909 Loop time of 6.3983 on 1 procs for 1000 steps with 2000 atoms Performance: 13.504 ns/day, 1.777 hours/ns, 156.292 timesteps/s 82.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 6.2678 | 6.2678 | 6.2678 | 0.0 | 97.96 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.030278 | 0.030278 | 0.030278 | 0.0 | 0.47 Output | 2.7895e-05 | 2.7895e-05 | 2.7895e-05 | 0.0 | 0.00 Modify | 0.088748 | 0.088748 | 0.088748 | 0.0 | 1.39 Other | | 0.0114 | | | 0.18 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5439 ave 5439 max 5439 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 272812 ave 272812 max 272812 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 272812 Ave neighs/atom = 136.406 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 273.337868106213, Press = 0.394194584522997 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.195 | 4.195 | 4.195 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 71000 -16039.701 -16039.701 -16108.04 -16108.04 264.47813 264.47813 36129.545 36129.545 757.52909 757.52909 72000 -16038.922 -16038.922 -16108.943 -16108.943 270.98692 270.98692 36133.633 36133.633 509.55793 509.55793 Loop time of 7.11093 on 1 procs for 1000 steps with 2000 atoms Performance: 12.150 ns/day, 1.975 hours/ns, 140.629 timesteps/s 74.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 6.961 | 6.961 | 6.961 | 0.0 | 97.89 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.050188 | 0.050188 | 0.050188 | 0.0 | 0.71 Output | 2.8133e-05 | 2.8133e-05 | 2.8133e-05 | 0.0 | 0.00 Modify | 0.088509 | 0.088509 | 0.088509 | 0.0 | 1.24 Other | | 0.0112 | | | 0.16 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5444 ave 5444 max 5444 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 272766 ave 272766 max 272766 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 272766 Ave neighs/atom = 136.383 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 273.347472108009, Press = 1.04894021945887 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.195 | 4.195 | 4.195 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 72000 -16038.922 -16038.922 -16108.943 -16108.943 270.98692 270.98692 36133.633 36133.633 509.55793 509.55793 73000 -16040.189 -16040.189 -16109.01 -16109.01 266.34445 266.34445 36204.799 36204.799 -3440.4768 -3440.4768 Loop time of 7.77384 on 1 procs for 1000 steps with 2000 atoms Performance: 11.114 ns/day, 2.159 hours/ns, 128.636 timesteps/s 68.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 7.584 | 7.584 | 7.584 | 0.0 | 97.56 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.050305 | 0.050305 | 0.050305 | 0.0 | 0.65 Output | 2.1935e-05 | 2.1935e-05 | 2.1935e-05 | 0.0 | 0.00 Modify | 0.12825 | 0.12825 | 0.12825 | 0.0 | 1.65 Other | | 0.0113 | | | 0.15 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5424 ave 5424 max 5424 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 272816 ave 272816 max 272816 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 272816 Ave neighs/atom = 136.408 Neighbor list builds = 0 Dangerous builds = 0 if "${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_T273.15.out" else "print 'not_converged' file output/vol_T273.15.out" print '${V}' file output/vol_T273.15.out 36138.2462758127 print "LAMMPS calculation completed" LAMMPS calculation completed quit 0