# Variables that can be adjusted by kim-lammps-preprocessor to switch unit sets for # Simulator Models variable _u_distance equal 1.0 variable _u_energy equal 1.0 variable _u_mass equal 1.0 variable _u_time equal 1.0 variable _u_pressure equal 1.0 variable _u_temperature equal 1.0 # This line may be swapped out by kim-lammps-preprocessor if running against a Simulator # Model whose atom_style is not 'atomic' atom_style atomic # periodic boundary conditions along all three dimensions boundary p p p # Set neighbor skin variable neigh_skin equal 2.0*${_u_distance} variable neigh_skin equal 2.0*1 neighbor ${neigh_skin} bin neighbor 2 bin # create a supercell with cubic lattice (fcc, bcc, sc, or diamond) # using 10*10*10 conventional (orthogonal) unit cells variable latticeconst_converted equal 2.8599998205900192*${_u_distance} variable latticeconst_converted equal 2.8599998205900192*1 lattice bcc ${latticeconst_converted} lattice bcc 2.85999982059002 Lattice spacing in x,y,z = 2.86 2.86 2.86 region simbox block 0 10 0 10 0 10 units lattice create_box 1 simbox Created orthogonal box = (0 0 0) to (28.6 28.6 28.6) 1 by 1 by 1 MPI processor grid create_atoms 1 box Created 2000 atoms create_atoms CPU = 0.000303984 secs variable mass_converted equal 55.845*${_u_mass} variable mass_converted equal 55.845*1 # specify which KIM Model to use pair_style kim Pair_Johnson_Fe__MO_857282754307_003 WARNING: KIM Model does not provide `partialParticleVirial'; virial per atom will be zero (src/KIM/pair_kim.cpp:1089) pair_coeff * * Fe mass 1 ${mass_converted} mass 1 55.845 # initial volume variable v equal vol # assign formula variable V0 equal ${v} # evaluate initial value variable V0 equal 23393.6515974947 variable V0_metal equal ${V0}/(${_u_distance}*${_u_distance}*${_u_distance}) variable V0_metal equal 23393.6515974947/(${_u_distance}*${_u_distance}*${_u_distance}) variable V0_metal equal 23393.6515974947/(1*${_u_distance}*${_u_distance}) variable V0_metal equal 23393.6515974947/(1*1*${_u_distance}) variable V0_metal equal 23393.6515974947/(1*1*1) variable V0_metal_times1000 equal ${V0_metal}*1000 variable V0_metal_times1000 equal 23393.6515974947*1000 print "Initial system volume: ${V0_metal} Angstroms^3" Initial system volume: 23393.6515974947 Angstroms^3 # set the time step to 0.001 picoseconds variable timestep_converted equal 0.001*${_u_time} variable timestep_converted equal 0.001*1 timestep ${timestep_converted} timestep 0.001 variable temp_converted equal 333.15*${_u_temperature} variable temp_converted equal 333.15*1 variable Tdamp_converted equal 0.1*${_u_time} variable Tdamp_converted equal 0.1*1 variable press_converted equal 0.0*${_u_pressure} variable press_converted equal 0.0*1 variable Pdamp_converted equal 1*${_u_time} variable Pdamp_converted equal 1*1 # create initial velocities consistent with the chosen temperature velocity all create ${temp_converted} 17 mom yes rot yes velocity all create 333.15 17 mom yes rot yes # set NPT ensemble for all atoms fix ensemble all npt temp ${temp_converted} ${temp_converted} ${Tdamp_converted} iso ${press_converted} ${press_converted} ${Pdamp_converted} fix ensemble all npt temp 333.15 ${temp_converted} ${Tdamp_converted} iso ${press_converted} ${press_converted} ${Pdamp_converted} fix ensemble all npt temp 333.15 333.15 ${Tdamp_converted} iso ${press_converted} ${press_converted} ${Pdamp_converted} fix ensemble all npt temp 333.15 333.15 0.1 iso ${press_converted} ${press_converted} ${Pdamp_converted} fix ensemble all npt temp 333.15 333.15 0.1 iso 0 ${press_converted} ${Pdamp_converted} fix ensemble all npt temp 333.15 333.15 0.1 iso 0 0 ${Pdamp_converted} fix ensemble all npt temp 333.15 333.15 0.1 iso 0 0 1 # compute the time averages of pressure, temperature, and volume, respectively # ignore the first 5000 timesteps variable etotal_metal equal etotal/${_u_energy} variable etotal_metal equal etotal/1 variable pe_metal equal pe/${_u_energy} variable pe_metal equal pe/1 variable T_metal equal temp/${_u_temperature} variable T_metal equal temp/1 variable V_metal equal vol/(${_u_distance}*${_u_distance}*${_u_distance}) variable V_metal equal vol/(1*${_u_distance}*${_u_distance}) variable V_metal equal vol/(1*1*${_u_distance}) variable V_metal equal vol/(1*1*1) variable P_metal equal press/${_u_pressure} variable P_metal equal press/1 fix avgmyTemp all ave/time 5 20 100 v_T_metal ave running start 5000 fix avgmyPress all ave/time 5 20 100 v_P_metal ave running start 5000 fix avgmyVol all ave/time 5 20 100 v_V_metal ave running start 5000 # extract fix quantities into variables so they can be used in if-else logic later. variable T equal f_avgmyTemp variable P equal f_avgmyPress variable V equal f_avgmyVol # set error bounds for temperature and pressure in original metal units (K and bar) variable T_low equal "333.15 - 0.2" variable T_up equal "333.15 + 0.2" variable P_low equal "0.0 - 0.2" variable P_up equal "0.0 + 0.2" # print to logfile every 1000 timesteps thermo_style custom step etotal v_etotal_metal pe v_pe_metal temp v_T_metal vol v_V_metal press v_P_metal thermo 1000 # Run a simulation for at most 2000*1000 timesteps. At each 1000th time step, check # whether the temperature and pressure have converged. If yes, break. label top variable a loop 2000 run 1000 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 5.44 ghost atom cutoff = 5.44 binsize = 2.72, bins = 11 11 11 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 5.44 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Per MPI rank memory allocation (min/avg/max) = 3.7 | 3.7 | 3.7 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 0 -2988.295 -2988.295 -3074.378 -3074.378 333.15 333.15 23393.652 23393.652 3930.4153 3930.4153 1000 -2908.7707 -2908.7707 -2988.123 -2988.123 307.1015 307.1015 23555.574 23555.574 2618.4682 2618.4682 Loop time of 2.34462 on 1 procs for 1000 steps with 2000 atoms Performance: 36.850 ns/day, 0.651 hours/ns, 426.508 timesteps/s 53.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.1579 | 2.1579 | 2.1579 | 0.0 | 92.04 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.038632 | 0.038632 | 0.038632 | 0.0 | 1.65 Output | 4.0054e-05 | 4.0054e-05 | 4.0054e-05 | 0.0 | 0.00 Modify | 0.11806 | 0.11806 | 0.11806 | 0.0 | 5.04 Other | | 0.02996 | | | 1.28 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2941 ave 2941 max 2941 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 116000 ave 116000 max 116000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 116000 Ave neighs/atom = 58 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 0, Press = 0 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 3.7 | 3.7 | 3.7 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 1000 -2908.7707 -2908.7707 -2988.123 -2988.123 307.1015 307.1015 23555.574 23555.574 2618.4682 2618.4682 2000 -2901.6366 -2901.6366 -2987.343 -2987.343 331.69278 331.69278 23619.521 23619.521 -852.13271 -852.13271 Loop time of 2.6286 on 1 procs for 1000 steps with 2000 atoms Performance: 32.869 ns/day, 0.730 hours/ns, 380.430 timesteps/s 46.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.4635 | 2.4635 | 2.4635 | 0.0 | 93.72 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.018125 | 0.018125 | 0.018125 | 0.0 | 0.69 Output | 3.9101e-05 | 3.9101e-05 | 3.9101e-05 | 0.0 | 0.00 Modify | 0.13695 | 0.13695 | 0.13695 | 0.0 | 5.21 Other | | 0.01001 | | | 0.38 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2941 ave 2941 max 2941 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 116018 ave 116018 max 116018 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 116018 Ave neighs/atom = 58.009 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 0, Press = 0 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 3.7 | 3.7 | 3.7 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 2000 -2901.6366 -2901.6366 -2987.343 -2987.343 331.69278 331.69278 23619.521 23619.521 -852.13271 -852.13271 3000 -2908.6684 -2908.6684 -2990.9903 -2990.9903 318.59431 318.59431 23620.575 23620.575 -1745.5392 -1745.5392 Loop time of 2.38467 on 1 procs for 1000 steps with 2000 atoms Performance: 36.231 ns/day, 0.662 hours/ns, 419.345 timesteps/s 51.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.119 | 2.119 | 2.119 | 0.0 | 88.86 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.058366 | 0.058366 | 0.058366 | 0.0 | 2.45 Output | 3.6955e-05 | 3.6955e-05 | 3.6955e-05 | 0.0 | 0.00 Modify | 0.15726 | 0.15726 | 0.15726 | 0.0 | 6.59 Other | | 0.05006 | | | 2.10 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2941 ave 2941 max 2941 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 116012 ave 116012 max 116012 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 116012 Ave neighs/atom = 58.006 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 0, Press = 0 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 3.7 | 3.7 | 3.7 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 3000 -2908.6684 -2908.6684 -2990.9903 -2990.9903 318.59431 318.59431 23620.575 23620.575 -1745.5392 -1745.5392 4000 -2902.315 -2902.315 -2990.278 -2990.278 340.42599 340.42599 23632.053 23632.053 -2095.5891 -2095.5891 Loop time of 2.79509 on 1 procs for 1000 steps with 2000 atoms Performance: 30.911 ns/day, 0.776 hours/ns, 357.770 timesteps/s 43.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.61 | 2.61 | 2.61 | 0.0 | 93.38 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.058372 | 0.058372 | 0.058372 | 0.0 | 2.09 Output | 4.1962e-05 | 4.1962e-05 | 4.1962e-05 | 0.0 | 0.00 Modify | 0.11667 | 0.11667 | 0.11667 | 0.0 | 4.17 Other | | 0.01002 | | | 0.36 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2941 ave 2941 max 2941 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 116030 ave 116030 max 116030 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 116030 Ave neighs/atom = 58.015 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 0, Press = 0 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 3.7 | 3.7 | 3.7 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 4000 -2902.315 -2902.315 -2990.278 -2990.278 340.42599 340.42599 23632.053 23632.053 -2095.5891 -2095.5891 5000 -2906.6649 -2906.6649 -2989.7464 -2989.7464 321.534 321.534 23603.944 23603.944 -255.04138 -255.04138 Loop time of 2.34847 on 1 procs for 1000 steps with 2000 atoms Performance: 36.790 ns/day, 0.652 hours/ns, 425.809 timesteps/s 52.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.2013 | 2.2013 | 2.2013 | 0.0 | 93.74 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.038476 | 0.038476 | 0.038476 | 0.0 | 1.64 Output | 2.9087e-05 | 2.9087e-05 | 2.9087e-05 | 0.0 | 0.00 Modify | 0.098534 | 0.098534 | 0.098534 | 0.0 | 4.20 Other | | 0.01009 | | | 0.43 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2941 ave 2941 max 2941 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 116028 ave 116028 max 116028 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 116028 Ave neighs/atom = 58.014 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 328.330639523957, Press = -2375.38814650069 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 3.7 | 3.7 | 3.7 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 5000 -2906.6649 -2906.6649 -2989.7464 -2989.7464 321.534 321.534 23603.944 23603.944 -255.04138 -255.04138 6000 -2903.2565 -2903.2565 -2993.1552 -2993.1552 347.91718 347.91718 23578.776 23578.776 834.84192 834.84192 Loop time of 1.88767 on 1 procs for 1000 steps with 2000 atoms Performance: 45.771 ns/day, 0.524 hours/ns, 529.754 timesteps/s 65.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.7186 | 1.7186 | 1.7186 | 0.0 | 91.04 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.038227 | 0.038227 | 0.038227 | 0.0 | 2.03 Output | 5.9128e-05 | 5.9128e-05 | 5.9128e-05 | 0.0 | 0.00 Modify | 0.080703 | 0.080703 | 0.080703 | 0.0 | 4.28 Other | | 0.05011 | | | 2.65 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2941 ave 2941 max 2941 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 116026 ave 116026 max 116026 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 116026 Ave neighs/atom = 58.013 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 333.830690354788, Press = -194.452602543104 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 3.7 | 3.7 | 3.7 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 6000 -2903.2565 -2903.2565 -2993.1552 -2993.1552 347.91718 347.91718 23578.776 23578.776 834.84192 834.84192 7000 -2905.1697 -2905.1697 -2990.8795 -2990.8795 331.70557 331.70557 23558.518 23558.518 2238.8902 2238.8902 Loop time of 2.76816 on 1 procs for 1000 steps with 2000 atoms Performance: 31.212 ns/day, 0.769 hours/ns, 361.251 timesteps/s 44.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.5983 | 2.5983 | 2.5983 | 0.0 | 93.86 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.038354 | 0.038354 | 0.038354 | 0.0 | 1.39 Output | 2.8849e-05 | 2.8849e-05 | 2.8849e-05 | 0.0 | 0.00 Modify | 0.12168 | 0.12168 | 0.12168 | 0.0 | 4.40 Other | | 0.009799 | | | 0.35 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2941 ave 2941 max 2941 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 116012 ave 116012 max 116012 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 116012 Ave neighs/atom = 58.006 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 333.620350257893, Press = -72.0884519009658 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 3.7 | 3.7 | 3.7 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 7000 -2905.1697 -2905.1697 -2990.8795 -2990.8795 331.70557 331.70557 23558.518 23558.518 2238.8902 2238.8902 8000 -2905.6075 -2905.6075 -2991.4992 -2991.4992 332.40962 332.40962 23572.301 23572.301 1450.5546 1450.5546 Loop time of 2.67386 on 1 procs for 1000 steps with 2000 atoms Performance: 32.313 ns/day, 0.743 hours/ns, 373.991 timesteps/s 46.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.5441 | 2.5441 | 2.5441 | 0.0 | 95.15 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.018701 | 0.018701 | 0.018701 | 0.0 | 0.70 Output | 2.9087e-05 | 2.9087e-05 | 2.9087e-05 | 0.0 | 0.00 Modify | 0.10109 | 0.10109 | 0.10109 | 0.0 | 3.78 Other | | 0.009916 | | | 0.37 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2941 ave 2941 max 2941 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 116028 ave 116028 max 116028 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 116028 Ave neighs/atom = 58.014 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 333.510954132483, Press = -38.0240257382447 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 3.7 | 3.7 | 3.7 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 8000 -2905.6075 -2905.6075 -2991.4992 -2991.4992 332.40962 332.40962 23572.301 23572.301 1450.5546 1450.5546 9000 -2905.3234 -2905.3234 -2992.7651 -2992.7651 338.40839 338.40839 23585.75 23585.75 444.72675 444.72675 Loop time of 2.84276 on 1 procs for 1000 steps with 2000 atoms Performance: 30.393 ns/day, 0.790 hours/ns, 351.771 timesteps/s 43.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.5314 | 2.5314 | 2.5314 | 0.0 | 89.05 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.038981 | 0.038981 | 0.038981 | 0.0 | 1.37 Output | 2.9087e-05 | 2.9087e-05 | 2.9087e-05 | 0.0 | 0.00 Modify | 0.22193 | 0.22193 | 0.22193 | 0.0 | 7.81 Other | | 0.05038 | | | 1.77 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2941 ave 2941 max 2941 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 116010 ave 116010 max 116010 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 116010 Ave neighs/atom = 58.005 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 332.512390465794, Press = -24.5916023414533 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 3.7 | 3.7 | 3.7 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 9000 -2905.3234 -2905.3234 -2992.7651 -2992.7651 338.40839 338.40839 23585.75 23585.75 444.72675 444.72675 10000 -2908.1796 -2908.1796 -2991.1761 -2991.1761 321.20505 321.20505 23576.762 23576.762 978.84822 978.84822 Loop time of 2.68257 on 1 procs for 1000 steps with 2000 atoms Performance: 32.208 ns/day, 0.745 hours/ns, 372.777 timesteps/s 47.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.4221 | 2.4221 | 2.4221 | 0.0 | 90.29 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.079449 | 0.079449 | 0.079449 | 0.0 | 2.96 Output | 0.0060089 | 0.0060089 | 0.0060089 | 0.0 | 0.22 Modify | 0.16419 | 0.16419 | 0.16419 | 0.0 | 6.12 Other | | 0.01083 | | | 0.40 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2941 ave 2941 max 2941 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 116010 ave 116010 max 116010 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 116010 Ave neighs/atom = 58.005 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 332.513709110716, Press = -9.1161982561112 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 3.7 | 3.7 | 3.7 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 10000 -2908.1796 -2908.1796 -2991.1761 -2991.1761 321.20505 321.20505 23576.762 23576.762 978.84822 978.84822 11000 -2905.3372 -2905.3372 -2991.8919 -2991.8919 334.97561 334.97561 23616.903 23616.903 -1385.4282 -1385.4282 Loop time of 2.64325 on 1 procs for 1000 steps with 2000 atoms Performance: 32.687 ns/day, 0.734 hours/ns, 378.321 timesteps/s 46.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.3925 | 2.3925 | 2.3925 | 0.0 | 90.51 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.059034 | 0.059034 | 0.059034 | 0.0 | 2.23 Output | 8.6069e-05 | 8.6069e-05 | 8.6069e-05 | 0.0 | 0.00 Modify | 0.1815 | 0.1815 | 0.1815 | 0.0 | 6.87 Other | | 0.01011 | | | 0.38 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2941 ave 2941 max 2941 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 116030 ave 116030 max 116030 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 116030 Ave neighs/atom = 58.015 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 332.758531141472, Press = -5.18733801525462 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 3.7 | 3.7 | 3.7 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 11000 -2905.3372 -2905.3372 -2991.8919 -2991.8919 334.97561 334.97561 23616.903 23616.903 -1385.4282 -1385.4282 12000 -2904.3961 -2904.3961 -2989.5659 -2989.5659 329.61588 329.61588 23632.341 23632.341 -1919.1659 -1919.1659 Loop time of 2.72434 on 1 procs for 1000 steps with 2000 atoms Performance: 31.714 ns/day, 0.757 hours/ns, 367.061 timesteps/s 47.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.457 | 2.457 | 2.457 | 0.0 | 90.19 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.07925 | 0.07925 | 0.07925 | 0.0 | 2.91 Output | 2.9087e-05 | 2.9087e-05 | 2.9087e-05 | 0.0 | 0.00 Modify | 0.17773 | 0.17773 | 0.17773 | 0.0 | 6.52 Other | | 0.01035 | | | 0.38 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2941 ave 2941 max 2941 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 116008 ave 116008 max 116008 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 116008 Ave neighs/atom = 58.004 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 332.617904268963, Press = -13.1820119923431 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 3.7 | 3.7 | 3.7 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 12000 -2904.3961 -2904.3961 -2989.5659 -2989.5659 329.61588 329.61588 23632.341 23632.341 -1919.1659 -1919.1659 13000 -2909.3584 -2909.3584 -2991.2353 -2991.2353 316.87192 316.87192 23609.107 23609.107 -754.46407 -754.46407 Loop time of 2.64812 on 1 procs for 1000 steps with 2000 atoms Performance: 32.627 ns/day, 0.736 hours/ns, 377.626 timesteps/s 48.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.4547 | 2.4547 | 2.4547 | 0.0 | 92.69 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.039174 | 0.039174 | 0.039174 | 0.0 | 1.48 Output | 2.3127e-05 | 2.3127e-05 | 2.3127e-05 | 0.0 | 0.00 Modify | 0.14365 | 0.14365 | 0.14365 | 0.0 | 5.42 Other | | 0.01062 | | | 0.40 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2941 ave 2941 max 2941 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 116010 ave 116010 max 116010 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 116010 Ave neighs/atom = 58.005 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 332.667463983896, Press = -17.1873690981496 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 3.7 | 3.7 | 3.7 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 13000 -2909.3584 -2909.3584 -2991.2353 -2991.2353 316.87192 316.87192 23609.107 23609.107 -754.46407 -754.46407 14000 -2904.3814 -2904.3814 -2992.0638 -2992.0638 339.33976 339.33976 23603.366 23603.366 -527.02818 -527.02818 Loop time of 2.00119 on 1 procs for 1000 steps with 2000 atoms Performance: 43.174 ns/day, 0.556 hours/ns, 499.703 timesteps/s 63.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.8273 | 1.8273 | 1.8273 | 0.0 | 91.31 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.040367 | 0.040367 | 0.040367 | 0.0 | 2.02 Output | 2.9087e-05 | 2.9087e-05 | 2.9087e-05 | 0.0 | 0.00 Modify | 0.10282 | 0.10282 | 0.10282 | 0.0 | 5.14 Other | | 0.03067 | | | 1.53 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2941 ave 2941 max 2941 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 116006 ave 116006 max 116006 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 116006 Ave neighs/atom = 58.003 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 332.470251087656, Press = -19.3739300092529 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 3.7 | 3.7 | 3.7 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 14000 -2904.3814 -2904.3814 -2992.0638 -2992.0638 339.33976 339.33976 23603.366 23603.366 -527.02818 -527.02818 15000 -2908.7865 -2908.7865 -2994.633 -2994.633 332.23515 332.23515 23542.544 23542.544 2484.4259 2484.4259 Loop time of 2.86141 on 1 procs for 1000 steps with 2000 atoms Performance: 30.195 ns/day, 0.795 hours/ns, 349.478 timesteps/s 44.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.6195 | 2.6195 | 2.6195 | 0.0 | 91.54 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.058921 | 0.058921 | 0.058921 | 0.0 | 2.06 Output | 2.1935e-05 | 2.1935e-05 | 2.1935e-05 | 0.0 | 0.00 Modify | 0.17239 | 0.17239 | 0.17239 | 0.0 | 6.02 Other | | 0.01061 | | | 0.37 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2941 ave 2941 max 2941 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 116018 ave 116018 max 116018 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 116018 Ave neighs/atom = 58.009 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 332.232012731966, Press = -20.8732893211515 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 3.7 | 3.7 | 3.7 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 15000 -2908.7865 -2908.7865 -2994.633 -2994.633 332.23515 332.23515 23542.544 23542.544 2484.4259 2484.4259 16000 -2907.1974 -2907.1974 -2993.0599 -2993.0599 332.29654 332.29654 23543.682 23543.682 2978.5694 2978.5694 Loop time of 2.75463 on 1 procs for 1000 steps with 2000 atoms Performance: 31.365 ns/day, 0.765 hours/ns, 363.025 timesteps/s 45.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.4635 | 2.4635 | 2.4635 | 0.0 | 89.43 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.058522 | 0.058522 | 0.058522 | 0.0 | 2.12 Output | 2.8849e-05 | 2.8849e-05 | 2.8849e-05 | 0.0 | 0.00 Modify | 0.22258 | 0.22258 | 0.22258 | 0.0 | 8.08 Other | | 0.01004 | | | 0.36 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2941 ave 2941 max 2941 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 116014 ave 116014 max 116014 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 116014 Ave neighs/atom = 58.007 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 332.295710291215, Press = -10.1986093345111 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 3.7 | 3.7 | 3.7 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 16000 -2907.1974 -2907.1974 -2993.0599 -2993.0599 332.29654 332.29654 23543.682 23543.682 2978.5694 2978.5694 17000 -2902.5557 -2902.5557 -2989.3277 -2989.3277 335.81666 335.81666 23568.752 23568.752 1576.6322 1576.6322 Loop time of 2.63345 on 1 procs for 1000 steps with 2000 atoms Performance: 32.809 ns/day, 0.732 hours/ns, 379.730 timesteps/s 47.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.3501 | 2.3501 | 2.3501 | 0.0 | 89.24 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.058894 | 0.058894 | 0.058894 | 0.0 | 2.24 Output | 2.8133e-05 | 2.8133e-05 | 2.8133e-05 | 0.0 | 0.00 Modify | 0.21355 | 0.21355 | 0.21355 | 0.0 | 8.11 Other | | 0.01085 | | | 0.41 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2941 ave 2941 max 2941 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 116014 ave 116014 max 116014 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 116014 Ave neighs/atom = 58.007 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 332.500383121891, Press = -6.83013272965271 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 3.7 | 3.7 | 3.7 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 17000 -2902.5557 -2902.5557 -2989.3277 -2989.3277 335.81666 335.81666 23568.752 23568.752 1576.6322 1576.6322 18000 -2906.6159 -2906.6159 -2991.7018 -2991.7018 329.29142 329.29142 23589.878 23589.878 216.57048 216.57048 Loop time of 2.64746 on 1 procs for 1000 steps with 2000 atoms Performance: 32.635 ns/day, 0.735 hours/ns, 377.720 timesteps/s 47.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.3574 | 2.3574 | 2.3574 | 0.0 | 89.04 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.038646 | 0.038646 | 0.038646 | 0.0 | 1.46 Output | 2.8133e-05 | 2.8133e-05 | 2.8133e-05 | 0.0 | 0.00 Modify | 0.22125 | 0.22125 | 0.22125 | 0.0 | 8.36 Other | | 0.03013 | | | 1.14 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2941 ave 2941 max 2941 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 116014 ave 116014 max 116014 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 116014 Ave neighs/atom = 58.007 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 332.647817778931, Press = -5.6085841941888 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 3.7 | 3.7 | 3.7 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 18000 -2906.6159 -2906.6159 -2991.7018 -2991.7018 329.29142 329.29142 23589.878 23589.878 216.57048 216.57048 19000 -2903.0056 -2903.0056 -2991.4651 -2991.4651 342.34748 342.34748 23611.349 23611.349 -621.22924 -621.22924 Loop time of 2.58021 on 1 procs for 1000 steps with 2000 atoms Performance: 33.486 ns/day, 0.717 hours/ns, 387.566 timesteps/s 48.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.3596 | 2.3596 | 2.3596 | 0.0 | 91.45 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.018779 | 0.018779 | 0.018779 | 0.0 | 0.73 Output | 2.9802e-05 | 2.9802e-05 | 2.9802e-05 | 0.0 | 0.00 Modify | 0.19162 | 0.19162 | 0.19162 | 0.0 | 7.43 Other | | 0.01019 | | | 0.39 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2941 ave 2941 max 2941 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 116012 ave 116012 max 116012 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 116012 Ave neighs/atom = 58.006 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 332.889731427933, Press = -5.08656597466907 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 3.7 | 3.7 | 3.7 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 19000 -2903.0056 -2903.0056 -2991.4651 -2991.4651 342.34748 342.34748 23611.349 23611.349 -621.22924 -621.22924 20000 -2904.9021 -2904.9021 -2991.5993 -2991.5993 335.52744 335.52744 23655.162 23655.162 -3451.115 -3451.115 Loop time of 2.7602 on 1 procs for 1000 steps with 2000 atoms Performance: 31.302 ns/day, 0.767 hours/ns, 362.293 timesteps/s 45.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.5792 | 2.5792 | 2.5792 | 0.0 | 93.44 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.048753 | 0.048753 | 0.048753 | 0.0 | 1.77 Output | 2.8133e-05 | 2.8133e-05 | 2.8133e-05 | 0.0 | 0.00 Modify | 0.1222 | 0.1222 | 0.1222 | 0.0 | 4.43 Other | | 0.01003 | | | 0.36 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2941 ave 2941 max 2941 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 116006 ave 116006 max 116006 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 116006 Ave neighs/atom = 58.003 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 333.011623112954, Press = -1.12455684119753 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 3.7 | 3.7 | 3.7 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 20000 -2904.9021 -2904.9021 -2991.5993 -2991.5993 335.52744 335.52744 23655.162 23655.162 -3451.115 -3451.115 21000 -2910.537 -2910.537 -2994.0828 -2994.0828 323.33073 323.33073 23633.4 23633.4 -2619.6701 -2619.6701 Loop time of 2.56639 on 1 procs for 1000 steps with 2000 atoms Performance: 33.666 ns/day, 0.713 hours/ns, 389.653 timesteps/s 48.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.3658 | 2.3658 | 2.3658 | 0.0 | 92.18 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.058783 | 0.058783 | 0.058783 | 0.0 | 2.29 Output | 2.2888e-05 | 2.2888e-05 | 2.2888e-05 | 0.0 | 0.00 Modify | 0.12152 | 0.12152 | 0.12152 | 0.0 | 4.73 Other | | 0.02025 | | | 0.79 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2941 ave 2941 max 2941 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 116016 ave 116016 max 116016 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 116016 Ave neighs/atom = 58.008 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 332.979987416645, Press = -6.79211411461352 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 3.7 | 3.7 | 3.7 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 21000 -2910.537 -2910.537 -2994.0828 -2994.0828 323.33073 323.33073 23633.4 23633.4 -2619.6701 -2619.6701 22000 -2903.4721 -2903.4721 -2989.1775 -2989.1775 331.68868 331.68868 23628.655 23628.655 -1704.2431 -1704.2431 Loop time of 2.64997 on 1 procs for 1000 steps with 2000 atoms Performance: 32.604 ns/day, 0.736 hours/ns, 377.362 timesteps/s 46.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.4607 | 2.4607 | 2.4607 | 0.0 | 92.86 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.038368 | 0.038368 | 0.038368 | 0.0 | 1.45 Output | 2.9087e-05 | 2.9087e-05 | 2.9087e-05 | 0.0 | 0.00 Modify | 0.12075 | 0.12075 | 0.12075 | 0.0 | 4.56 Other | | 0.03011 | | | 1.14 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2941 ave 2941 max 2941 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 116016 ave 116016 max 116016 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 116016 Ave neighs/atom = 58.008 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 332.889133457397, Press = -8.77057006333756 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 3.7 | 3.7 | 3.7 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 22000 -2903.4721 -2903.4721 -2989.1775 -2989.1775 331.68868 331.68868 23628.655 23628.655 -1704.2431 -1704.2431 23000 -2906.7139 -2906.7139 -2994.0199 -2994.0199 337.88339 337.88339 23595.591 23595.591 -369.3855 -369.3855 Loop time of 2.43558 on 1 procs for 1000 steps with 2000 atoms Performance: 35.474 ns/day, 0.677 hours/ns, 410.579 timesteps/s 50.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.1657 | 2.1657 | 2.1657 | 0.0 | 88.92 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.078444 | 0.078444 | 0.078444 | 0.0 | 3.22 Output | 2.8133e-05 | 2.8133e-05 | 2.8133e-05 | 0.0 | 0.00 Modify | 0.14142 | 0.14142 | 0.14142 | 0.0 | 5.81 Other | | 0.04998 | | | 2.05 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2941 ave 2941 max 2941 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 116008 ave 116008 max 116008 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 116008 Ave neighs/atom = 58.004 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 332.857992280086, Press = -9.81186602702498 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 3.7 | 3.7 | 3.7 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 23000 -2906.7139 -2906.7139 -2994.0199 -2994.0199 337.88339 337.88339 23595.591 23595.591 -369.3855 -369.3855 24000 -2902.0094 -2902.0094 -2988.4474 -2988.4474 334.52402 334.52402 23576.145 23576.145 1356.0591 1356.0591 Loop time of 2.55839 on 1 procs for 1000 steps with 2000 atoms Performance: 33.771 ns/day, 0.711 hours/ns, 390.871 timesteps/s 49.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.4074 | 2.4074 | 2.4074 | 0.0 | 94.10 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.018443 | 0.018443 | 0.018443 | 0.0 | 0.72 Output | 3.5048e-05 | 3.5048e-05 | 3.5048e-05 | 0.0 | 0.00 Modify | 0.1023 | 0.1023 | 0.1023 | 0.0 | 4.00 Other | | 0.03023 | | | 1.18 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2941 ave 2941 max 2941 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 116010 ave 116010 max 116010 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 116010 Ave neighs/atom = 58.005 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 332.87539988987, Press = -7.71977494528522 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 3.7 | 3.7 | 3.7 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 24000 -2902.0094 -2902.0094 -2988.4474 -2988.4474 334.52402 334.52402 23576.145 23576.145 1356.0591 1356.0591 25000 -2905.7856 -2905.7856 -2992.7688 -2992.7688 336.63405 336.63405 23552.699 23552.699 2333.0969 2333.0969 Loop time of 2.73679 on 1 procs for 1000 steps with 2000 atoms Performance: 31.570 ns/day, 0.760 hours/ns, 365.392 timesteps/s 44.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.4868 | 2.4868 | 2.4868 | 0.0 | 90.87 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.078635 | 0.078635 | 0.078635 | 0.0 | 2.87 Output | 2.9087e-05 | 2.9087e-05 | 2.9087e-05 | 0.0 | 0.00 Modify | 0.1613 | 0.1613 | 0.1613 | 0.0 | 5.89 Other | | 0.01002 | | | 0.37 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2941 ave 2941 max 2941 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 116020 ave 116020 max 116020 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 116020 Ave neighs/atom = 58.01 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 332.901032046926, Press = -5.16885514472722 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 3.7 | 3.7 | 3.7 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 25000 -2905.7856 -2905.7856 -2992.7688 -2992.7688 336.63405 336.63405 23552.699 23552.699 2333.0969 2333.0969 26000 -2905.263 -2905.263 -2992.3636 -2992.3636 337.0884 337.0884 23554.94 23554.94 2203.7773 2203.7773 Loop time of 2.5466 on 1 procs for 1000 steps with 2000 atoms Performance: 33.928 ns/day, 0.707 hours/ns, 392.680 timesteps/s 48.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.3876 | 2.3876 | 2.3876 | 0.0 | 93.76 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.048527 | 0.048527 | 0.048527 | 0.0 | 1.91 Output | 2.9087e-05 | 2.9087e-05 | 2.9087e-05 | 0.0 | 0.00 Modify | 0.1005 | 0.1005 | 0.1005 | 0.0 | 3.95 Other | | 0.009921 | | | 0.39 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2941 ave 2941 max 2941 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 116016 ave 116016 max 116016 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 116016 Ave neighs/atom = 58.008 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 332.919311344068, Press = -2.82228492630115 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 3.7 | 3.7 | 3.7 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 26000 -2905.263 -2905.263 -2992.3636 -2992.3636 337.0884 337.0884 23554.94 23554.94 2203.7773 2203.7773 27000 -2905.5576 -2905.5576 -2993.2348 -2993.2348 339.31968 339.31968 23590.718 23590.718 -78.496291 -78.496291 Loop time of 2.65723 on 1 procs for 1000 steps with 2000 atoms Performance: 32.515 ns/day, 0.738 hours/ns, 376.332 timesteps/s 47.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.2655 | 2.2655 | 2.2655 | 0.0 | 85.26 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.078458 | 0.078458 | 0.078458 | 0.0 | 2.95 Output | 4.5061e-05 | 4.5061e-05 | 4.5061e-05 | 0.0 | 0.00 Modify | 0.28276 | 0.28276 | 0.28276 | 0.0 | 10.64 Other | | 0.03045 | | | 1.15 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2941 ave 2941 max 2941 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 116010 ave 116010 max 116010 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 116010 Ave neighs/atom = 58.005 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 332.831682808917, Press = -0.269365739698814 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 3.7 | 3.7 | 3.7 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 27000 -2905.5576 -2905.5576 -2993.2348 -2993.2348 339.31968 339.31968 23590.718 23590.718 -78.496291 -78.496291 28000 -2905.2683 -2905.2683 -2990.1959 -2990.1959 328.67878 328.67878 23632.268 23632.268 -2079.6474 -2079.6474 Loop time of 2.14607 on 1 procs for 1000 steps with 2000 atoms Performance: 40.260 ns/day, 0.596 hours/ns, 465.968 timesteps/s 57.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.0171 | 2.0171 | 2.0171 | 0.0 | 93.99 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.038333 | 0.038333 | 0.038333 | 0.0 | 1.79 Output | 2.9087e-05 | 2.9087e-05 | 2.9087e-05 | 0.0 | 0.00 Modify | 0.080297 | 0.080297 | 0.080297 | 0.0 | 3.74 Other | | 0.01031 | | | 0.48 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2941 ave 2941 max 2941 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 116010 ave 116010 max 116010 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 116010 Ave neighs/atom = 58.005 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 332.853715572922, Press = -2.78741597863082 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 3.7 | 3.7 | 3.7 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 28000 -2905.2683 -2905.2683 -2990.1959 -2990.1959 328.67878 328.67878 23632.268 23632.268 -2079.6474 -2079.6474 29000 -2902.2362 -2902.2362 -2989.7699 -2989.7699 338.76478 338.76478 23617.914 23617.914 -805.8823 -805.8823 Loop time of 2.74561 on 1 procs for 1000 steps with 2000 atoms Performance: 31.468 ns/day, 0.763 hours/ns, 364.218 timesteps/s 45.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.5739 | 2.5739 | 2.5739 | 0.0 | 93.74 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.018888 | 0.018888 | 0.018888 | 0.0 | 0.69 Output | 2.2888e-05 | 2.2888e-05 | 2.2888e-05 | 0.0 | 0.00 Modify | 0.14257 | 0.14257 | 0.14257 | 0.0 | 5.19 Other | | 0.01026 | | | 0.37 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2941 ave 2941 max 2941 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 116024 ave 116024 max 116024 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 116024 Ave neighs/atom = 58.012 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 332.909558518003, Press = -4.9541704799233 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 3.7 | 3.7 | 3.7 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 29000 -2902.2362 -2902.2362 -2989.7699 -2989.7699 338.76478 338.76478 23617.914 23617.914 -805.8823 -805.8823 30000 -2906.9491 -2906.9491 -2992.9586 -2992.9586 332.86573 332.86573 23589.187 23589.187 334.77027 334.77027 Loop time of 2.11211 on 1 procs for 1000 steps with 2000 atoms Performance: 40.907 ns/day, 0.587 hours/ns, 473.460 timesteps/s 59.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.9313 | 1.9313 | 1.9313 | 0.0 | 91.44 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.018615 | 0.018615 | 0.018615 | 0.0 | 0.88 Output | 2.6941e-05 | 2.6941e-05 | 2.6941e-05 | 0.0 | 0.00 Modify | 0.15226 | 0.15226 | 0.15226 | 0.0 | 7.21 Other | | 0.009922 | | | 0.47 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2941 ave 2941 max 2941 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 116016 ave 116016 max 116016 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 116016 Ave neighs/atom = 58.008 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 333.011444082404, Press = -4.47820388385817 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 3.7 | 3.7 | 3.7 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 30000 -2906.9491 -2906.9491 -2992.9586 -2992.9586 332.86573 332.86573 23589.187 23589.187 334.77027 334.77027 31000 -2903.5068 -2903.5068 -2992.0147 -2992.0147 342.53453 342.53453 23575.595 23575.595 1176.2919 1176.2919 Loop time of 2.81033 on 1 procs for 1000 steps with 2000 atoms Performance: 30.744 ns/day, 0.781 hours/ns, 355.830 timesteps/s 44.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.5996 | 2.5996 | 2.5996 | 0.0 | 92.50 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.018502 | 0.018502 | 0.018502 | 0.0 | 0.66 Output | 2.9087e-05 | 2.9087e-05 | 2.9087e-05 | 0.0 | 0.00 Modify | 0.18188 | 0.18188 | 0.18188 | 0.0 | 6.47 Other | | 0.01027 | | | 0.37 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2941 ave 2941 max 2941 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 116014 ave 116014 max 116014 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 116014 Ave neighs/atom = 58.007 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 333.150380179595, Press = -2.95183338525481 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 3.7 | 3.7 | 3.7 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 31000 -2903.5068 -2903.5068 -2992.0147 -2992.0147 342.53453 342.53453 23575.595 23575.595 1176.2919 1176.2919 32000 -2904.2879 -2904.2879 -2991.5161 -2991.5161 337.58211 337.58211 23579.495 23579.495 842.98096 842.98096 Loop time of 2.60747 on 1 procs for 1000 steps with 2000 atoms Performance: 33.136 ns/day, 0.724 hours/ns, 383.514 timesteps/s 47.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.3573 | 2.3573 | 2.3573 | 0.0 | 90.41 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.038608 | 0.038608 | 0.038608 | 0.0 | 1.48 Output | 2.7895e-05 | 2.7895e-05 | 2.7895e-05 | 0.0 | 0.00 Modify | 0.18117 | 0.18117 | 0.18117 | 0.0 | 6.95 Other | | 0.03033 | | | 1.16 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2941 ave 2941 max 2941 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 116016 ave 116016 max 116016 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 116016 Ave neighs/atom = 58.008 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 333.189563191682, Press = -0.493527478230523 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 3.7 | 3.7 | 3.7 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 32000 -2904.2879 -2904.2879 -2991.5161 -2991.5161 337.58211 337.58211 23579.495 23579.495 842.98096 842.98096 33000 -2907.044 -2907.044 -2992.3892 -2992.3892 330.2947 330.2947 23626.875 23626.875 -2020.2816 -2020.2816 Loop time of 2.66111 on 1 procs for 1000 steps with 2000 atoms Performance: 32.468 ns/day, 0.739 hours/ns, 375.783 timesteps/s 46.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.3906 | 2.3906 | 2.3906 | 0.0 | 89.84 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.038526 | 0.038526 | 0.038526 | 0.0 | 1.45 Output | 2.8849e-05 | 2.8849e-05 | 2.8849e-05 | 0.0 | 0.00 Modify | 0.22142 | 0.22142 | 0.22142 | 0.0 | 8.32 Other | | 0.01049 | | | 0.39 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2941 ave 2941 max 2941 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 116014 ave 116014 max 116014 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 116014 Ave neighs/atom = 58.007 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 333.271062376776, Press = -0.473375849014776 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 3.7 | 3.7 | 3.7 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 33000 -2907.044 -2907.044 -2992.3892 -2992.3892 330.2947 330.2947 23626.875 23626.875 -2020.2816 -2020.2816 34000 -2900.4474 -2900.4474 -2990.4296 -2990.4296 348.24063 348.24063 23640.786 23640.786 -2401.6793 -2401.6793 Loop time of 2.78953 on 1 procs for 1000 steps with 2000 atoms Performance: 30.973 ns/day, 0.775 hours/ns, 358.483 timesteps/s 44.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.4879 | 2.4879 | 2.4879 | 0.0 | 89.19 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.039163 | 0.039163 | 0.039163 | 0.0 | 1.40 Output | 2.8849e-05 | 2.8849e-05 | 2.8849e-05 | 0.0 | 0.00 Modify | 0.21218 | 0.21218 | 0.21218 | 0.0 | 7.61 Other | | 0.05029 | | | 1.80 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2941 ave 2941 max 2941 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 116022 ave 116022 max 116022 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 116022 Ave neighs/atom = 58.011 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 333.308035572598, Press = -3.06820343897802 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 3.7 | 3.7 | 3.7 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 34000 -2900.4474 -2900.4474 -2990.4296 -2990.4296 348.24063 348.24063 23640.786 23640.786 -2401.6793 -2401.6793 35000 -2905.4083 -2905.4083 -2992.2094 -2992.2094 335.92934 335.92934 23611.726 23611.726 -997.93948 -997.93948 Loop time of 2.67927 on 1 procs for 1000 steps with 2000 atoms Performance: 32.248 ns/day, 0.744 hours/ns, 373.236 timesteps/s 46.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.4693 | 2.4693 | 2.4693 | 0.0 | 92.16 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.018482 | 0.018482 | 0.018482 | 0.0 | 0.69 Output | 3.0041e-05 | 3.0041e-05 | 3.0041e-05 | 0.0 | 0.00 Modify | 0.16133 | 0.16133 | 0.16133 | 0.0 | 6.02 Other | | 0.03013 | | | 1.12 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2941 ave 2941 max 2941 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 116016 ave 116016 max 116016 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 116016 Ave neighs/atom = 58.008 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 333.37066609254, Press = -4.3264524606391 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 3.7 | 3.7 | 3.7 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 35000 -2905.4083 -2905.4083 -2992.2094 -2992.2094 335.92934 335.92934 23611.726 23611.726 -997.93948 -997.93948 36000 -2906.4043 -2906.4043 -2992.1376 -2992.1376 331.79703 331.79703 23592.304 23592.304 89.18358 89.18358 Loop time of 2.84451 on 1 procs for 1000 steps with 2000 atoms Performance: 30.374 ns/day, 0.790 hours/ns, 351.554 timesteps/s 43.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.5139 | 2.5139 | 2.5139 | 0.0 | 88.38 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.078751 | 0.078751 | 0.078751 | 0.0 | 2.77 Output | 3.0041e-05 | 3.0041e-05 | 3.0041e-05 | 0.0 | 0.00 Modify | 0.24149 | 0.24149 | 0.24149 | 0.0 | 8.49 Other | | 0.01038 | | | 0.36 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2941 ave 2941 max 2941 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 116014 ave 116014 max 116014 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 116014 Ave neighs/atom = 58.007 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 333.409627095074, Press = -4.42632919731502 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 3.7 | 3.7 | 3.7 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 36000 -2906.4043 -2906.4043 -2992.1376 -2992.1376 331.79703 331.79703 23592.304 23592.304 89.18358 89.18358 37000 -2907.8784 -2907.8784 -2991.3817 -2991.3817 323.16642 323.16642 23580.142 23580.142 921.96662 921.96662 Loop time of 2.6949 on 1 procs for 1000 steps with 2000 atoms Performance: 32.061 ns/day, 0.749 hours/ns, 371.072 timesteps/s 46.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.5049 | 2.5049 | 2.5049 | 0.0 | 92.95 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.038531 | 0.038531 | 0.038531 | 0.0 | 1.43 Output | 2.9087e-05 | 2.9087e-05 | 2.9087e-05 | 0.0 | 0.00 Modify | 0.14149 | 0.14149 | 0.14149 | 0.0 | 5.25 Other | | 0.009908 | | | 0.37 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2941 ave 2941 max 2941 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 116020 ave 116020 max 116020 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 116020 Ave neighs/atom = 58.01 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 333.400897385414, Press = -3.49633669252159 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 3.7 | 3.7 | 3.7 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 37000 -2907.8784 -2907.8784 -2991.3817 -2991.3817 323.16642 323.16642 23580.142 23580.142 921.96662 921.96662 38000 -2903.0233 -2903.0233 -2991.9733 -2991.9733 344.24556 344.24556 23568.155 23568.155 1481.9441 1481.9441 Loop time of 3.02722 on 1 procs for 1000 steps with 2000 atoms Performance: 28.541 ns/day, 0.841 hours/ns, 330.336 timesteps/s 40.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.8747 | 2.8747 | 2.8747 | 0.0 | 94.96 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.018432 | 0.018432 | 0.018432 | 0.0 | 0.61 Output | 2.8849e-05 | 2.8849e-05 | 2.8849e-05 | 0.0 | 0.00 Modify | 0.12407 | 0.12407 | 0.12407 | 0.0 | 4.10 Other | | 0.01003 | | | 0.33 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2941 ave 2941 max 2941 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 116012 ave 116012 max 116012 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 116012 Ave neighs/atom = 58.006 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 333.447258339573, Press = -2.83430683534529 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 3.7 | 3.7 | 3.7 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 38000 -2903.0233 -2903.0233 -2991.9733 -2991.9733 344.24556 344.24556 23568.155 23568.155 1481.9441 1481.9441 39000 -2906.6552 -2906.6552 -2990.1164 -2990.1164 323.00362 323.00362 23566.624 23566.624 1857.4236 1857.4236 Loop time of 2.64528 on 1 procs for 1000 steps with 2000 atoms Performance: 32.662 ns/day, 0.735 hours/ns, 378.033 timesteps/s 46.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.4358 | 2.4358 | 2.4358 | 0.0 | 92.08 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.018488 | 0.018488 | 0.018488 | 0.0 | 0.70 Output | 2.718e-05 | 2.718e-05 | 2.718e-05 | 0.0 | 0.00 Modify | 0.14098 | 0.14098 | 0.14098 | 0.0 | 5.33 Other | | 0.04995 | | | 1.89 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2941 ave 2941 max 2941 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 116012 ave 116012 max 116012 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 116012 Ave neighs/atom = 58.006 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 333.428544577352, Press = -1.85103765454323 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 3.7 | 3.7 | 3.7 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 39000 -2906.6552 -2906.6552 -2990.1164 -2990.1164 323.00362 323.00362 23566.624 23566.624 1857.4236 1857.4236 40000 -2907.3916 -2907.3916 -2991.4735 -2991.4735 325.40571 325.40571 23606.534 23606.534 -847.94656 -847.94656 Loop time of 2.6872 on 1 procs for 1000 steps with 2000 atoms Performance: 32.152 ns/day, 0.746 hours/ns, 372.134 timesteps/s 46.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.4768 | 2.4768 | 2.4768 | 0.0 | 92.17 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.018352 | 0.018352 | 0.018352 | 0.0 | 0.68 Output | 2.9087e-05 | 2.9087e-05 | 2.9087e-05 | 0.0 | 0.00 Modify | 0.1818 | 0.1818 | 0.1818 | 0.0 | 6.77 Other | | 0.01022 | | | 0.38 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2941 ave 2941 max 2941 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 116020 ave 116020 max 116020 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 116020 Ave neighs/atom = 58.01 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 333.431427037911, Press = -0.696024146566777 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 3.7 | 3.7 | 3.7 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 40000 -2907.3916 -2907.3916 -2991.4735 -2991.4735 325.40571 325.40571 23606.534 23606.534 -847.94656 -847.94656 41000 -2903.5287 -2903.5287 -2988.8241 -2988.8241 330.10182 330.10182 23639.632 23639.632 -2395.4397 -2395.4397 Loop time of 2.93861 on 1 procs for 1000 steps with 2000 atoms Performance: 29.402 ns/day, 0.816 hours/ns, 340.297 timesteps/s 42.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.7485 | 2.7485 | 2.7485 | 0.0 | 93.53 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.01862 | 0.01862 | 0.01862 | 0.0 | 0.63 Output | 3.0994e-05 | 3.0994e-05 | 3.0994e-05 | 0.0 | 0.00 Modify | 0.14125 | 0.14125 | 0.14125 | 0.0 | 4.81 Other | | 0.03019 | | | 1.03 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2941 ave 2941 max 2941 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 116006 ave 116006 max 116006 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 116006 Ave neighs/atom = 58.003 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 333.434628841928, Press = -2.15201231309322 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 3.7 | 3.7 | 3.7 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 41000 -2903.5287 -2903.5287 -2988.8241 -2988.8241 330.10182 330.10182 23639.632 23639.632 -2395.4397 -2395.4397 42000 -2904.2258 -2904.2258 -2990.5676 -2990.5676 334.15142 334.15142 23631.343 23631.343 -1962.1947 -1962.1947 Loop time of 2.79557 on 1 procs for 1000 steps with 2000 atoms Performance: 30.906 ns/day, 0.777 hours/ns, 357.709 timesteps/s 44.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.5745 | 2.5745 | 2.5745 | 0.0 | 92.09 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.038929 | 0.038929 | 0.038929 | 0.0 | 1.39 Output | 3.314e-05 | 3.314e-05 | 3.314e-05 | 0.0 | 0.00 Modify | 0.17182 | 0.17182 | 0.17182 | 0.0 | 6.15 Other | | 0.0103 | | | 0.37 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2941 ave 2941 max 2941 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 116020 ave 116020 max 116020 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 116020 Ave neighs/atom = 58.01 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 333.460703416882, Press = -3.64722277422085 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 3.7 | 3.7 | 3.7 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 42000 -2904.2258 -2904.2258 -2990.5676 -2990.5676 334.15142 334.15142 23631.343 23631.343 -1962.1947 -1962.1947 43000 -2906.4828 -2906.4828 -2990.7046 -2990.7046 325.94701 325.94701 23598.39 23598.39 -195.86632 -195.86632 Loop time of 2.6417 on 1 procs for 1000 steps with 2000 atoms Performance: 32.706 ns/day, 0.734 hours/ns, 378.544 timesteps/s 46.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.411 | 2.411 | 2.411 | 0.0 | 91.27 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.038399 | 0.038399 | 0.038399 | 0.0 | 1.45 Output | 2.1935e-05 | 2.1935e-05 | 2.1935e-05 | 0.0 | 0.00 Modify | 0.16239 | 0.16239 | 0.16239 | 0.0 | 6.15 Other | | 0.0299 | | | 1.13 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2941 ave 2941 max 2941 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 116014 ave 116014 max 116014 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 116014 Ave neighs/atom = 58.007 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 333.537781094535, Press = -4.53310704739846 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 3.7 | 3.7 | 3.7 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 43000 -2906.4828 -2906.4828 -2990.7046 -2990.7046 325.94701 325.94701 23598.39 23598.39 -195.86632 -195.86632 44000 -2904.2413 -2904.2413 -2993.4838 -2993.4838 345.3778 345.3778 23578.313 23578.313 748.8447 748.8447 Loop time of 2.52911 on 1 procs for 1000 steps with 2000 atoms Performance: 34.162 ns/day, 0.703 hours/ns, 395.395 timesteps/s 48.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.2841 | 2.2841 | 2.2841 | 0.0 | 90.31 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.018527 | 0.018527 | 0.018527 | 0.0 | 0.73 Output | 0.015988 | 0.015988 | 0.015988 | 0.0 | 0.63 Modify | 0.18034 | 0.18034 | 0.18034 | 0.0 | 7.13 Other | | 0.03015 | | | 1.19 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2941 ave 2941 max 2941 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 116024 ave 116024 max 116024 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 116024 Ave neighs/atom = 58.012 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 333.576916245927, Press = -3.77330127947136 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 3.7 | 3.7 | 3.7 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 44000 -2904.2413 -2904.2413 -2993.4838 -2993.4838 345.3778 345.3778 23578.313 23578.313 748.8447 748.8447 45000 -2905.338 -2905.338 -2991.6276 -2991.6276 333.94963 333.94963 23569.634 23569.634 1554.1343 1554.1343 Loop time of 2.69126 on 1 procs for 1000 steps with 2000 atoms Performance: 32.104 ns/day, 0.748 hours/ns, 371.573 timesteps/s 46.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.4305 | 2.4305 | 2.4305 | 0.0 | 90.31 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.059042 | 0.059042 | 0.059042 | 0.0 | 2.19 Output | 3.0041e-05 | 3.0041e-05 | 3.0041e-05 | 0.0 | 0.00 Modify | 0.19159 | 0.19159 | 0.19159 | 0.0 | 7.12 Other | | 0.01008 | | | 0.37 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2941 ave 2941 max 2941 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 116012 ave 116012 max 116012 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 116012 Ave neighs/atom = 58.006 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 333.591598435922, Press = -2.69040686448065 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 3.7 | 3.7 | 3.7 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 45000 -2905.338 -2905.338 -2991.6276 -2991.6276 333.94963 333.94963 23569.634 23569.634 1554.1343 1554.1343 46000 -2900.1734 -2900.1734 -2988.5306 -2988.5306 341.95181 341.95181 23569.208 23569.208 2118.9283 2118.9283 Loop time of 2.53771 on 1 procs for 1000 steps with 2000 atoms Performance: 34.046 ns/day, 0.705 hours/ns, 394.056 timesteps/s 48.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.3752 | 2.3752 | 2.3752 | 0.0 | 93.60 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.048834 | 0.048834 | 0.048834 | 0.0 | 1.92 Output | 3.1948e-05 | 3.1948e-05 | 3.1948e-05 | 0.0 | 0.00 Modify | 0.10379 | 0.10379 | 0.10379 | 0.0 | 4.09 Other | | 0.009862 | | | 0.39 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2941 ave 2941 max 2941 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 116014 ave 116014 max 116014 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 116014 Ave neighs/atom = 58.007 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 333.649672777751, Press = -1.30835415106318 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 3.7 | 3.7 | 3.7 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 46000 -2900.1734 -2900.1734 -2988.5306 -2988.5306 341.95181 341.95181 23569.208 23569.208 2118.9283 2118.9283 47000 -2903.6823 -2903.6823 -2989.0173 -2989.0173 330.2556 330.2556 23603.035 23603.035 -210.12633 -210.12633 Loop time of 2.56023 on 1 procs for 1000 steps with 2000 atoms Performance: 33.747 ns/day, 0.711 hours/ns, 390.589 timesteps/s 48.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.3285 | 2.3285 | 2.3285 | 0.0 | 90.95 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.018692 | 0.018692 | 0.018692 | 0.0 | 0.73 Output | 2.8849e-05 | 2.8849e-05 | 2.8849e-05 | 0.0 | 0.00 Modify | 0.20283 | 0.20283 | 0.20283 | 0.0 | 7.92 Other | | 0.01023 | | | 0.40 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2941 ave 2941 max 2941 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 116016 ave 116016 max 116016 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 116016 Ave neighs/atom = 58.008 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 333.64431349895, Press = -0.534587452691604 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 3.7 | 3.7 | 3.7 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 47000 -2903.6823 -2903.6823 -2989.0173 -2989.0173 330.2556 330.2556 23603.035 23603.035 -210.12633 -210.12633 48000 -2904.8625 -2904.8625 -2987.7254 -2987.7254 320.68782 320.68782 23640.109 23640.109 -2174.4067 -2174.4067 Loop time of 2.52843 on 1 procs for 1000 steps with 2000 atoms Performance: 34.171 ns/day, 0.702 hours/ns, 395.502 timesteps/s 49.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.2291 | 2.2291 | 2.2291 | 0.0 | 88.16 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.039525 | 0.039525 | 0.039525 | 0.0 | 1.56 Output | 2.7895e-05 | 2.7895e-05 | 2.7895e-05 | 0.0 | 0.00 Modify | 0.22479 | 0.22479 | 0.22479 | 0.0 | 8.89 Other | | 0.03494 | | | 1.38 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2941 ave 2941 max 2941 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 116018 ave 116018 max 116018 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 116018 Ave neighs/atom = 58.009 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 333.646414994063, Press = -0.515727201713671 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 3.7 | 3.7 | 3.7 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 48000 -2904.8625 -2904.8625 -2987.7254 -2987.7254 320.68782 320.68782 23640.109 23640.109 -2174.4067 -2174.4067 49000 -2907.4205 -2907.4205 -2992.1743 -2992.1743 328.00615 328.00615 23628.052 23628.052 -2088.3168 -2088.3168 Loop time of 2.46712 on 1 procs for 1000 steps with 2000 atoms Performance: 35.021 ns/day, 0.685 hours/ns, 405.331 timesteps/s 49.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.2576 | 2.2576 | 2.2576 | 0.0 | 91.51 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.058443 | 0.058443 | 0.058443 | 0.0 | 2.37 Output | 2.1935e-05 | 2.1935e-05 | 2.1935e-05 | 0.0 | 0.00 Modify | 0.12089 | 0.12089 | 0.12089 | 0.0 | 4.90 Other | | 0.0302 | | | 1.22 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2941 ave 2941 max 2941 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 116018 ave 116018 max 116018 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 116018 Ave neighs/atom = 58.009 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 333.588892331111, Press = -1.98289340369653 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 3.7 | 3.7 | 3.7 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 49000 -2907.4205 -2907.4205 -2992.1743 -2992.1743 328.00615 328.00615 23628.052 23628.052 -2088.3168 -2088.3168 50000 -2905.21 -2905.21 -2991.1219 -2991.1219 332.48799 332.48799 23607.086 23607.086 -507.78278 -507.78278 Loop time of 2.51006 on 1 procs for 1000 steps with 2000 atoms Performance: 34.421 ns/day, 0.697 hours/ns, 398.397 timesteps/s 49.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.26 | 2.26 | 2.26 | 0.0 | 90.04 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.038577 | 0.038577 | 0.038577 | 0.0 | 1.54 Output | 2.2888e-05 | 2.2888e-05 | 2.2888e-05 | 0.0 | 0.00 Modify | 0.16093 | 0.16093 | 0.16093 | 0.0 | 6.41 Other | | 0.05056 | | | 2.01 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2941 ave 2941 max 2941 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 116012 ave 116012 max 116012 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 116012 Ave neighs/atom = 58.006 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 333.579712964232, Press = -2.30879756243871 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 3.7 | 3.7 | 3.7 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 50000 -2905.21 -2905.21 -2991.1219 -2991.1219 332.48799 332.48799 23607.086 23607.086 -507.78278 -507.78278 51000 -2908.1518 -2908.1518 -2990.6441 -2990.6441 319.25354 319.25354 23595.041 23595.041 -48.834858 -48.834858 Loop time of 2.46013 on 1 procs for 1000 steps with 2000 atoms Performance: 35.120 ns/day, 0.683 hours/ns, 406.482 timesteps/s 50.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.1897 | 2.1897 | 2.1897 | 0.0 | 89.01 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.058252 | 0.058252 | 0.058252 | 0.0 | 2.37 Output | 2.6941e-05 | 2.6941e-05 | 2.6941e-05 | 0.0 | 0.00 Modify | 0.2017 | 0.2017 | 0.2017 | 0.0 | 8.20 Other | | 0.01046 | | | 0.43 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2941 ave 2941 max 2941 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 116012 ave 116012 max 116012 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 116012 Ave neighs/atom = 58.006 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 333.553783818577, Press = -2.79944311732859 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 3.7 | 3.7 | 3.7 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 51000 -2908.1518 -2908.1518 -2990.6441 -2990.6441 319.25354 319.25354 23595.041 23595.041 -48.834858 -48.834858 52000 -2906.5814 -2906.5814 -2991.2552 -2991.2552 327.69648 327.69648 23572.584 23572.584 1327.9409 1327.9409 Loop time of 2.50462 on 1 procs for 1000 steps with 2000 atoms Performance: 34.496 ns/day, 0.696 hours/ns, 399.262 timesteps/s 49.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.2953 | 2.2953 | 2.2953 | 0.0 | 91.64 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.058249 | 0.058249 | 0.058249 | 0.0 | 2.33 Output | 2.7895e-05 | 2.7895e-05 | 2.7895e-05 | 0.0 | 0.00 Modify | 0.14117 | 0.14117 | 0.14117 | 0.0 | 5.64 Other | | 0.009912 | | | 0.40 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2941 ave 2941 max 2941 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 116016 ave 116016 max 116016 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 116016 Ave neighs/atom = 58.008 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 333.58022307407, Press = -2.4076161796236 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 3.7 | 3.7 | 3.7 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 52000 -2906.5814 -2906.5814 -2991.2552 -2991.2552 327.69648 327.69648 23572.584 23572.584 1327.9409 1327.9409 53000 -2902.1928 -2902.1928 -2989.1116 -2989.1116 336.38501 336.38501 23569.748 23569.748 1783.3788 1783.3788 Loop time of 2.01601 on 1 procs for 1000 steps with 2000 atoms Performance: 42.857 ns/day, 0.560 hours/ns, 496.030 timesteps/s 61.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.7848 | 1.7848 | 1.7848 | 0.0 | 88.53 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.038339 | 0.038339 | 0.038339 | 0.0 | 1.90 Output | 2.7895e-05 | 2.7895e-05 | 2.7895e-05 | 0.0 | 0.00 Modify | 0.15155 | 0.15155 | 0.15155 | 0.0 | 7.52 Other | | 0.0413 | | | 2.05 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2941 ave 2941 max 2941 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 116012 ave 116012 max 116012 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 116012 Ave neighs/atom = 58.006 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 333.621981457964, Press = -1.79226037908684 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 3.7 | 3.7 | 3.7 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 53000 -2902.1928 -2902.1928 -2989.1116 -2989.1116 336.38501 336.38501 23569.748 23569.748 1783.3788 1783.3788 54000 -2907.1163 -2907.1163 -2992.5547 -2992.5547 330.65529 330.65529 23580.856 23580.856 541.45688 541.45688 Loop time of 2.13601 on 1 procs for 1000 steps with 2000 atoms Performance: 40.449 ns/day, 0.593 hours/ns, 468.163 timesteps/s 57.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.0032 | 2.0032 | 2.0032 | 0.0 | 93.78 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.019276 | 0.019276 | 0.019276 | 0.0 | 0.90 Output | 2.1935e-05 | 2.1935e-05 | 2.1935e-05 | 0.0 | 0.00 Modify | 0.10269 | 0.10269 | 0.10269 | 0.0 | 4.81 Other | | 0.0108 | | | 0.51 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2941 ave 2941 max 2941 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 116010 ave 116010 max 116010 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 116010 Ave neighs/atom = 58.005 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 333.621164904549, Press = -1.46183640644508 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 3.7 | 3.7 | 3.7 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 54000 -2907.1163 -2907.1163 -2992.5547 -2992.5547 330.65529 330.65529 23580.856 23580.856 541.45688 541.45688 55000 -2900.0082 -2900.0082 -2987.7207 -2987.7207 339.45643 339.45643 23614.1 23614.1 -739.07114 -739.07114 Loop time of 1.96056 on 1 procs for 1000 steps with 2000 atoms Performance: 44.069 ns/day, 0.545 hours/ns, 510.058 timesteps/s 63.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.7511 | 1.7511 | 1.7511 | 0.0 | 89.32 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.018379 | 0.018379 | 0.018379 | 0.0 | 0.94 Output | 2.8849e-05 | 2.8849e-05 | 2.8849e-05 | 0.0 | 0.00 Modify | 0.18104 | 0.18104 | 0.18104 | 0.0 | 9.23 Other | | 0.01001 | | | 0.51 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2941 ave 2941 max 2941 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 116014 ave 116014 max 116014 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 116014 Ave neighs/atom = 58.007 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 333.658146652434, Press = -1.76682449669047 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 3.7 | 3.7 | 3.7 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 55000 -2900.0082 -2900.0082 -2987.7207 -2987.7207 339.45643 339.45643 23614.1 23614.1 -739.07114 -739.07114 56000 -2904.982 -2904.982 -2991.1009 -2991.1009 333.289 333.289 23626.527 23626.527 -1779.6198 -1779.6198 Loop time of 2.04427 on 1 procs for 1000 steps with 2000 atoms Performance: 42.265 ns/day, 0.568 hours/ns, 489.173 timesteps/s 62.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.8631 | 1.8631 | 1.8631 | 0.0 | 91.14 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.018552 | 0.018552 | 0.018552 | 0.0 | 0.91 Output | 2.8849e-05 | 2.8849e-05 | 2.8849e-05 | 0.0 | 0.00 Modify | 0.1316 | 0.1316 | 0.1316 | 0.0 | 6.44 Other | | 0.03102 | | | 1.52 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2941 ave 2941 max 2941 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 116020 ave 116020 max 116020 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 116020 Ave neighs/atom = 58.01 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 333.684461780086, Press = -1.90397850246367 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 3.7 | 3.7 | 3.7 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 56000 -2904.982 -2904.982 -2991.1009 -2991.1009 333.289 333.289 23626.527 23626.527 -1779.6198 -1779.6198 57000 -2905.182 -2905.182 -2991.2028 -2991.2028 332.90924 332.90924 23632.491 23632.491 -2048.259 -2048.259 Loop time of 2.29384 on 1 procs for 1000 steps with 2000 atoms Performance: 37.666 ns/day, 0.637 hours/ns, 435.950 timesteps/s 54.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.1036 | 2.1036 | 2.1036 | 0.0 | 91.70 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.018309 | 0.018309 | 0.018309 | 0.0 | 0.80 Output | 2.2173e-05 | 2.2173e-05 | 2.2173e-05 | 0.0 | 0.00 Modify | 0.16191 | 0.16191 | 0.16191 | 0.0 | 7.06 Other | | 0.01004 | | | 0.44 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2941 ave 2941 max 2941 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 116012 ave 116012 max 116012 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 116012 Ave neighs/atom = 58.006 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 333.70632266477, Press = -2.98062738127271 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 3.7 | 3.7 | 3.7 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 57000 -2905.182 -2905.182 -2991.2028 -2991.2028 332.90924 332.90924 23632.491 23632.491 -2048.259 -2048.259 58000 -2903.7129 -2903.7129 -2991.6347 -2991.6347 340.26644 340.26644 23613.185 23613.185 -907.25903 -907.25903 Loop time of 2.05094 on 1 procs for 1000 steps with 2000 atoms Performance: 42.127 ns/day, 0.570 hours/ns, 487.581 timesteps/s 59.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.802 | 1.802 | 1.802 | 0.0 | 87.86 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.038327 | 0.038327 | 0.038327 | 0.0 | 1.87 Output | 2.8133e-05 | 2.8133e-05 | 2.8133e-05 | 0.0 | 0.00 Modify | 0.18429 | 0.18429 | 0.18429 | 0.0 | 8.99 Other | | 0.02635 | | | 1.28 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2941 ave 2941 max 2941 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 116010 ave 116010 max 116010 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 116010 Ave neighs/atom = 58.005 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 333.687868007087, Press = -3.62107382543239 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 3.7 | 3.7 | 3.7 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 58000 -2903.7129 -2903.7129 -2991.6347 -2991.6347 340.26644 340.26644 23613.185 23613.185 -907.25903 -907.25903 59000 -2910.0526 -2910.0526 -2994.0202 -2994.0202 324.96292 324.96292 23572.913 23572.913 974.99968 974.99968 Loop time of 2.27382 on 1 procs for 1000 steps with 2000 atoms Performance: 37.998 ns/day, 0.632 hours/ns, 439.789 timesteps/s 54.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.0757 | 2.0757 | 2.0757 | 0.0 | 91.29 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.038234 | 0.038234 | 0.038234 | 0.0 | 1.68 Output | 3.0994e-05 | 3.0994e-05 | 3.0994e-05 | 0.0 | 0.00 Modify | 0.14996 | 0.14996 | 0.14996 | 0.0 | 6.59 Other | | 0.009931 | | | 0.44 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2941 ave 2941 max 2941 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 116016 ave 116016 max 116016 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 116016 Ave neighs/atom = 58.008 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 333.639141234517, Press = -3.47067716458863 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 3.7 | 3.7 | 3.7 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 59000 -2910.0526 -2910.0526 -2994.0202 -2994.0202 324.96292 324.96292 23572.913 23572.913 974.99968 974.99968 60000 -2904.283 -2904.283 -2989.8813 -2989.8813 331.27416 331.27416 23573.363 23573.363 1372.7946 1372.7946 Loop time of 2.48653 on 1 procs for 1000 steps with 2000 atoms Performance: 34.747 ns/day, 0.691 hours/ns, 402.167 timesteps/s 49.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.2465 | 2.2465 | 2.2465 | 0.0 | 90.35 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.01855 | 0.01855 | 0.01855 | 0.0 | 0.75 Output | 3.0041e-05 | 3.0041e-05 | 3.0041e-05 | 0.0 | 0.00 Modify | 0.1913 | 0.1913 | 0.1913 | 0.0 | 7.69 Other | | 0.03019 | | | 1.21 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2941 ave 2941 max 2941 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 116024 ave 116024 max 116024 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 116024 Ave neighs/atom = 58.012 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 333.603547255131, Press = -2.38738243302469 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 3.7 | 3.7 | 3.7 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 60000 -2904.283 -2904.283 -2989.8813 -2989.8813 331.27416 331.27416 23573.363 23573.363 1372.7946 1372.7946 61000 -2908.7391 -2908.7391 -2994.6754 -2994.6754 332.58263 332.58263 23567.503 23567.503 828.11726 828.11726 Loop time of 2.50919 on 1 procs for 1000 steps with 2000 atoms Performance: 34.433 ns/day, 0.697 hours/ns, 398.534 timesteps/s 50.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.2783 | 2.2783 | 2.2783 | 0.0 | 90.80 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.058604 | 0.058604 | 0.058604 | 0.0 | 2.34 Output | 5.4836e-05 | 5.4836e-05 | 5.4836e-05 | 0.0 | 0.00 Modify | 0.14204 | 0.14204 | 0.14204 | 0.0 | 5.66 Other | | 0.03018 | | | 1.20 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2941 ave 2941 max 2941 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 116016 ave 116016 max 116016 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 116016 Ave neighs/atom = 58.008 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 333.534706582647, Press = -1.9895763155451 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 3.7 | 3.7 | 3.7 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 61000 -2908.7391 -2908.7391 -2994.6754 -2994.6754 332.58263 332.58263 23567.503 23567.503 828.11726 828.11726 62000 -2902.6793 -2902.6793 -2988.7745 -2988.7745 333.19754 333.19754 23596.211 23596.211 354.97044 354.97044 Loop time of 2.47914 on 1 procs for 1000 steps with 2000 atoms Performance: 34.851 ns/day, 0.689 hours/ns, 403.366 timesteps/s 50.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.1288 | 2.1288 | 2.1288 | 0.0 | 85.87 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.038628 | 0.038628 | 0.038628 | 0.0 | 1.56 Output | 7.2956e-05 | 7.2956e-05 | 7.2956e-05 | 0.0 | 0.00 Modify | 0.28146 | 0.28146 | 0.28146 | 0.0 | 11.35 Other | | 0.03022 | | | 1.22 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2941 ave 2941 max 2941 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 116004 ave 116004 max 116004 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 116004 Ave neighs/atom = 58.002 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 333.525640876522, Press = -1.21855026451893 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 3.7 | 3.7 | 3.7 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 62000 -2902.6793 -2902.6793 -2988.7745 -2988.7745 333.19754 333.19754 23596.211 23596.211 354.97044 354.97044 63000 -2905.4686 -2905.4686 -2991.5668 -2991.5668 333.20874 333.20874 23611.682 23611.682 -1062.4806 -1062.4806 Loop time of 2.51079 on 1 procs for 1000 steps with 2000 atoms Performance: 34.411 ns/day, 0.697 hours/ns, 398.280 timesteps/s 49.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.2589 | 2.2589 | 2.2589 | 0.0 | 89.97 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.018568 | 0.018568 | 0.018568 | 0.0 | 0.74 Output | 3.1948e-05 | 3.1948e-05 | 3.1948e-05 | 0.0 | 0.00 Modify | 0.22319 | 0.22319 | 0.22319 | 0.0 | 8.89 Other | | 0.01016 | | | 0.40 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2941 ave 2941 max 2941 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 116018 ave 116018 max 116018 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 116018 Ave neighs/atom = 58.009 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 333.512359955341, Press = -1.66479524668577 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 3.7 | 3.7 | 3.7 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 63000 -2905.4686 -2905.4686 -2991.5668 -2991.5668 333.20874 333.20874 23611.682 23611.682 -1062.4806 -1062.4806 64000 -2905.2661 -2905.2661 -2990.3145 -2990.3145 329.14585 329.14585 23647.667 23647.667 -2634.1716 -2634.1716 Loop time of 1.99738 on 1 procs for 1000 steps with 2000 atoms Performance: 43.257 ns/day, 0.555 hours/ns, 500.657 timesteps/s 62.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.8079 | 1.8079 | 1.8079 | 0.0 | 90.51 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.018449 | 0.018449 | 0.018449 | 0.0 | 0.92 Output | 2.7895e-05 | 2.7895e-05 | 2.7895e-05 | 0.0 | 0.00 Modify | 0.16105 | 0.16105 | 0.16105 | 0.0 | 8.06 Other | | 0.009993 | | | 0.50 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2941 ave 2941 max 2941 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 116016 ave 116016 max 116016 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 116016 Ave neighs/atom = 58.008 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 333.502008583756, Press = -2.44698625798108 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 3.7 | 3.7 | 3.7 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 64000 -2905.2661 -2905.2661 -2990.3145 -2990.3145 329.14585 329.14585 23647.667 23647.667 -2634.1716 -2634.1716 65000 -2904.7 -2904.7 -2989.12 -2989.12 326.71385 326.71385 23624.06 23624.06 -1451.5238 -1451.5238 Loop time of 2.48696 on 1 procs for 1000 steps with 2000 atoms Performance: 34.741 ns/day, 0.691 hours/ns, 402.097 timesteps/s 49.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.3171 | 2.3171 | 2.3171 | 0.0 | 93.17 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.018527 | 0.018527 | 0.018527 | 0.0 | 0.74 Output | 2.9087e-05 | 2.9087e-05 | 2.9087e-05 | 0.0 | 0.00 Modify | 0.14117 | 0.14117 | 0.14117 | 0.0 | 5.68 Other | | 0.01011 | | | 0.41 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2941 ave 2941 max 2941 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 116012 ave 116012 max 116012 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 116012 Ave neighs/atom = 58.006 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 333.489487649186, Press = -3.43410657504246 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 3.7 | 3.7 | 3.7 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 65000 -2904.7 -2904.7 -2989.12 -2989.12 326.71385 326.71385 23624.06 23624.06 -1451.5238 -1451.5238 66000 -2909.0995 -2909.0995 -2992.836 -2992.836 324.06904 324.06904 23574.574 23574.574 975.24074 975.24074 Loop time of 2.02205 on 1 procs for 1000 steps with 2000 atoms Performance: 42.729 ns/day, 0.562 hours/ns, 494.546 timesteps/s 62.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.8109 | 1.8109 | 1.8109 | 0.0 | 89.56 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.039047 | 0.039047 | 0.039047 | 0.0 | 1.93 Output | 2.2888e-05 | 2.2888e-05 | 2.2888e-05 | 0.0 | 0.00 Modify | 0.16176 | 0.16176 | 0.16176 | 0.0 | 8.00 Other | | 0.01029 | | | 0.51 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2941 ave 2941 max 2941 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 116020 ave 116020 max 116020 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 116020 Ave neighs/atom = 58.01 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 333.452402449787, Press = -2.84872136438166 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 3.7 | 3.7 | 3.7 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 66000 -2909.0995 -2909.0995 -2992.836 -2992.836 324.06904 324.06904 23574.574 23574.574 975.24074 975.24074 67000 -2905.1765 -2905.1765 -2991.2572 -2991.2572 333.14128 333.14128 23579.176 23579.176 922.38489 922.38489 Loop time of 2.18063 on 1 procs for 1000 steps with 2000 atoms Performance: 39.622 ns/day, 0.606 hours/ns, 458.582 timesteps/s 56.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.0225 | 2.0225 | 2.0225 | 0.0 | 92.75 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.018479 | 0.018479 | 0.018479 | 0.0 | 0.85 Output | 2.7895e-05 | 2.7895e-05 | 2.7895e-05 | 0.0 | 0.00 Modify | 0.12955 | 0.12955 | 0.12955 | 0.0 | 5.94 Other | | 0.01009 | | | 0.46 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2941 ave 2941 max 2941 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 116018 ave 116018 max 116018 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 116018 Ave neighs/atom = 58.009 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 333.441278622165, Press = -2.03699194656364 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 3.7 | 3.7 | 3.7 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 67000 -2905.1765 -2905.1765 -2991.2572 -2991.2572 333.14128 333.14128 23579.176 23579.176 922.38489 922.38489 68000 -2903.6836 -2903.6836 -2990.6147 -2990.6147 336.43207 336.43207 23581.106 23581.106 766.36881 766.36881 Loop time of 1.81241 on 1 procs for 1000 steps with 2000 atoms Performance: 47.671 ns/day, 0.503 hours/ns, 551.752 timesteps/s 67.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.6623 | 1.6623 | 1.6623 | 0.0 | 91.72 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.01882 | 0.01882 | 0.01882 | 0.0 | 1.04 Output | 2.9087e-05 | 2.9087e-05 | 2.9087e-05 | 0.0 | 0.00 Modify | 0.12119 | 0.12119 | 0.12119 | 0.0 | 6.69 Other | | 0.01006 | | | 0.56 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2941 ave 2941 max 2941 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 116020 ave 116020 max 116020 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 116020 Ave neighs/atom = 58.01 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 333.428721487791, Press = -1.30545002009793 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 3.7 | 3.7 | 3.7 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 68000 -2903.6836 -2903.6836 -2990.6147 -2990.6147 336.43207 336.43207 23581.106 23581.106 766.36881 766.36881 69000 -2904.6676 -2904.6676 -2988.5937 -2988.5937 324.80248 324.80248 23598.605 23598.605 91.039486 91.039486 Loop time of 1.965 on 1 procs for 1000 steps with 2000 atoms Performance: 43.969 ns/day, 0.546 hours/ns, 508.905 timesteps/s 63.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.7736 | 1.7736 | 1.7736 | 0.0 | 90.26 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.018698 | 0.018698 | 0.018698 | 0.0 | 0.95 Output | 3.0041e-05 | 3.0041e-05 | 3.0041e-05 | 0.0 | 0.00 Modify | 0.14236 | 0.14236 | 0.14236 | 0.0 | 7.24 Other | | 0.03034 | | | 1.54 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2941 ave 2941 max 2941 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 116022 ave 116022 max 116022 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 116022 Ave neighs/atom = 58.011 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 333.417611363894, Press = -1.37292773616514 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 3.7 | 3.7 | 3.7 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 69000 -2904.6676 -2904.6676 -2988.5937 -2988.5937 324.80248 324.80248 23598.605 23598.605 91.039486 91.039486 70000 -2904.2042 -2904.2042 -2992.0365 -2992.0365 339.92028 339.92028 23609.425 23609.425 -926.99205 -926.99205 Loop time of 2.28814 on 1 procs for 1000 steps with 2000 atoms Performance: 37.760 ns/day, 0.636 hours/ns, 437.036 timesteps/s 54.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.0509 | 2.0509 | 2.0509 | 0.0 | 89.63 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.062395 | 0.062395 | 0.062395 | 0.0 | 2.73 Output | 2.7895e-05 | 2.7895e-05 | 2.7895e-05 | 0.0 | 0.00 Modify | 0.14401 | 0.14401 | 0.14401 | 0.0 | 6.29 Other | | 0.03077 | | | 1.34 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2942 ave 2942 max 2942 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 116016 ave 116016 max 116016 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 116016 Ave neighs/atom = 58.008 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 333.365581140238, Press = -1.97423676378233 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 3.7 | 3.7 | 3.7 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 70000 -2904.2042 -2904.2042 -2992.0365 -2992.0365 339.92028 339.92028 23609.425 23609.425 -926.99205 -926.99205 71000 -2907.8285 -2907.8285 -2992.4589 -2992.4589 327.52836 327.52836 23613.806 23613.806 -1269.9276 -1269.9276 Loop time of 1.97207 on 1 procs for 1000 steps with 2000 atoms Performance: 43.812 ns/day, 0.548 hours/ns, 507.081 timesteps/s 62.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.8413 | 1.8413 | 1.8413 | 0.0 | 93.37 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.018345 | 0.018345 | 0.018345 | 0.0 | 0.93 Output | 3.0041e-05 | 3.0041e-05 | 3.0041e-05 | 0.0 | 0.00 Modify | 0.10239 | 0.10239 | 0.10239 | 0.0 | 5.19 Other | | 0.01005 | | | 0.51 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2941 ave 2941 max 2941 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 116010 ave 116010 max 116010 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 116010 Ave neighs/atom = 58.005 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 333.335308947638, Press = -2.48850128249443 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 3.7 | 3.7 | 3.7 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 71000 -2907.8285 -2907.8285 -2992.4589 -2992.4589 327.52836 327.52836 23613.806 23613.806 -1269.9276 -1269.9276 72000 -2904.4465 -2904.4465 -2992.4107 -2992.4107 340.43045 340.43045 23589.51 23589.51 178.86359 178.86359 Loop time of 2.20904 on 1 procs for 1000 steps with 2000 atoms Performance: 39.112 ns/day, 0.614 hours/ns, 452.685 timesteps/s 55.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.0599 | 2.0599 | 2.0599 | 0.0 | 93.25 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.038317 | 0.038317 | 0.038317 | 0.0 | 1.73 Output | 2.2888e-05 | 2.2888e-05 | 2.2888e-05 | 0.0 | 0.00 Modify | 0.10087 | 0.10087 | 0.10087 | 0.0 | 4.57 Other | | 0.009888 | | | 0.45 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2941 ave 2941 max 2941 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 116010 ave 116010 max 116010 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 116010 Ave neighs/atom = 58.005 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 333.324082923886, Press = -3.17784075209652 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 3.7 | 3.7 | 3.7 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 72000 -2904.4465 -2904.4465 -2992.4107 -2992.4107 340.43045 340.43045 23589.51 23589.51 178.86359 178.86359 73000 -2904.3528 -2904.3528 -2991.0306 -2991.0306 335.45196 335.45196 23551.418 23551.418 2506.2837 2506.2837 Loop time of 2.15631 on 1 procs for 1000 steps with 2000 atoms Performance: 40.068 ns/day, 0.599 hours/ns, 463.755 timesteps/s 57.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.9859 | 1.9859 | 1.9859 | 0.0 | 92.10 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.018296 | 0.018296 | 0.018296 | 0.0 | 0.85 Output | 2.9087e-05 | 2.9087e-05 | 2.9087e-05 | 0.0 | 0.00 Modify | 0.14216 | 0.14216 | 0.14216 | 0.0 | 6.59 Other | | 0.009906 | | | 0.46 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2941 ave 2941 max 2941 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 116026 ave 116026 max 116026 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 116026 Ave neighs/atom = 58.013 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 333.272617126716, Press = -2.32767539953809 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 3.7 | 3.7 | 3.7 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 73000 -2904.3528 -2904.3528 -2991.0306 -2991.0306 335.45196 335.45196 23551.418 23551.418 2506.2837 2506.2837 74000 -2908.2024 -2908.2024 -2991.8401 -2991.8401 323.68677 323.68677 23553.662 23553.662 2172.7171 2172.7171 Loop time of 2.21493 on 1 procs for 1000 steps with 2000 atoms Performance: 39.008 ns/day, 0.615 hours/ns, 451.482 timesteps/s 57.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.9659 | 1.9659 | 1.9659 | 0.0 | 88.76 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.055793 | 0.055793 | 0.055793 | 0.0 | 2.52 Output | 3.6001e-05 | 3.6001e-05 | 3.6001e-05 | 0.0 | 0.00 Modify | 0.16251 | 0.16251 | 0.16251 | 0.0 | 7.34 Other | | 0.03065 | | | 1.38 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2941 ave 2941 max 2941 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 116022 ave 116022 max 116022 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 116022 Ave neighs/atom = 58.011 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 333.244181900828, Press = -1.47680378028586 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 3.7 | 3.7 | 3.7 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 74000 -2908.2024 -2908.2024 -2991.8401 -2991.8401 323.68677 323.68677 23553.662 23553.662 2172.7171 2172.7171 75000 -2904.3078 -2904.3078 -2989.2855 -2989.2855 328.87247 328.87247 23580.86 23580.86 1070.6844 1070.6844 Loop time of 2.49496 on 1 procs for 1000 steps with 2000 atoms Performance: 34.630 ns/day, 0.693 hours/ns, 400.809 timesteps/s 49.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.3053 | 2.3053 | 2.3053 | 0.0 | 92.40 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.03824 | 0.03824 | 0.03824 | 0.0 | 1.53 Output | 2.8133e-05 | 2.8133e-05 | 2.8133e-05 | 0.0 | 0.00 Modify | 0.12112 | 0.12112 | 0.12112 | 0.0 | 4.85 Other | | 0.03027 | | | 1.21 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2941 ave 2941 max 2941 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 116014 ave 116014 max 116014 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 116014 Ave neighs/atom = 58.007 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 333.236726113594, Press = -1.48474452268655 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 3.7 | 3.7 | 3.7 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 75000 -2904.3078 -2904.3078 -2989.2855 -2989.2855 328.87247 328.87247 23580.86 23580.86 1070.6844 1070.6844 76000 -2907.5453 -2907.5453 -2993.2648 -2993.2648 331.74349 331.74349 23590.962 23590.962 -51.272649 -51.272649 Loop time of 2.45297 on 1 procs for 1000 steps with 2000 atoms Performance: 35.223 ns/day, 0.681 hours/ns, 407.669 timesteps/s 49.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.1767 | 2.1767 | 2.1767 | 0.0 | 88.74 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.088838 | 0.088838 | 0.088838 | 0.0 | 3.62 Output | 2.8849e-05 | 2.8849e-05 | 2.8849e-05 | 0.0 | 0.00 Modify | 0.14079 | 0.14079 | 0.14079 | 0.0 | 5.74 Other | | 0.04664 | | | 1.90 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2941 ave 2941 max 2941 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 116026 ave 116026 max 116026 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 116026 Ave neighs/atom = 58.013 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 333.231378769579, Press = -1.5714823477537 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 3.7 | 3.7 | 3.7 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 76000 -2907.5453 -2907.5453 -2993.2648 -2993.2648 331.74349 331.74349 23590.962 23590.962 -51.272649 -51.272649 77000 -2904.7973 -2904.7973 -2993.189 -2993.189 342.08503 342.08503 23605.817 23605.817 -572.35927 -572.35927 Loop time of 2.09846 on 1 procs for 1000 steps with 2000 atoms Performance: 41.173 ns/day, 0.583 hours/ns, 476.539 timesteps/s 58.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.8076 | 1.8076 | 1.8076 | 0.0 | 86.14 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.078746 | 0.078746 | 0.078746 | 0.0 | 3.75 Output | 2.3127e-05 | 2.3127e-05 | 2.3127e-05 | 0.0 | 0.00 Modify | 0.20211 | 0.20211 | 0.20211 | 0.0 | 9.63 Other | | 0.01002 | | | 0.48 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2941 ave 2941 max 2941 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 116014 ave 116014 max 116014 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 116014 Ave neighs/atom = 58.007 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 333.234688930882, Press = -1.37793535777 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 3.7 | 3.7 | 3.7 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 77000 -2904.7973 -2904.7973 -2993.189 -2993.189 342.08503 342.08503 23605.817 23605.817 -572.35927 -572.35927 78000 -2903.7188 -2903.7188 -2990.9502 -2990.9502 337.59443 337.59443 23639.663 23639.663 -2639.3384 -2639.3384 Loop time of 2.02132 on 1 procs for 1000 steps with 2000 atoms Performance: 42.744 ns/day, 0.561 hours/ns, 494.726 timesteps/s 61.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.8513 | 1.8513 | 1.8513 | 0.0 | 91.59 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.018782 | 0.018782 | 0.018782 | 0.0 | 0.93 Output | 6.0081e-05 | 6.0081e-05 | 6.0081e-05 | 0.0 | 0.00 Modify | 0.14116 | 0.14116 | 0.14116 | 0.0 | 6.98 Other | | 0.01001 | | | 0.50 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2941 ave 2941 max 2941 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 116018 ave 116018 max 116018 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 116018 Ave neighs/atom = 58.009 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 333.23380772779, Press = -1.40480496158388 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 3.7 | 3.7 | 3.7 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 78000 -2903.7188 -2903.7188 -2990.9502 -2990.9502 337.59443 337.59443 23639.663 23639.663 -2639.3384 -2639.3384 79000 -2906.7674 -2906.7674 -2990.7015 -2990.7015 324.83346 324.83346 23628.798 23628.798 -1764.7215 -1764.7215 Loop time of 1.93748 on 1 procs for 1000 steps with 2000 atoms Performance: 44.594 ns/day, 0.538 hours/ns, 516.135 timesteps/s 64.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.7282 | 1.7282 | 1.7282 | 0.0 | 89.20 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.018342 | 0.018342 | 0.018342 | 0.0 | 0.95 Output | 2.3127e-05 | 2.3127e-05 | 2.3127e-05 | 0.0 | 0.00 Modify | 0.18089 | 0.18089 | 0.18089 | 0.0 | 9.34 Other | | 0.01007 | | | 0.52 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2941 ave 2941 max 2941 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 116016 ave 116016 max 116016 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 116016 Ave neighs/atom = 58.008 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 333.247333856543, Press = -2.51171237450912 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 3.7 | 3.7 | 3.7 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 79000 -2906.7674 -2906.7674 -2990.7015 -2990.7015 324.83346 324.83346 23628.798 23628.798 -1764.7215 -1764.7215 80000 -2904.1294 -2904.1294 -2990.5226 -2990.5226 334.35036 334.35036 23597.814 23597.814 -2.8652502 -2.8652502 Loop time of 2.13012 on 1 procs for 1000 steps with 2000 atoms Performance: 40.561 ns/day, 0.592 hours/ns, 469.458 timesteps/s 57.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.9795 | 1.9795 | 1.9795 | 0.0 | 92.93 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.018664 | 0.018664 | 0.018664 | 0.0 | 0.88 Output | 2.8133e-05 | 2.8133e-05 | 2.8133e-05 | 0.0 | 0.00 Modify | 0.12182 | 0.12182 | 0.12182 | 0.0 | 5.72 Other | | 0.01012 | | | 0.48 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2941 ave 2941 max 2941 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 116014 ave 116014 max 116014 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 116014 Ave neighs/atom = 58.007 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 333.280007689357, Press = -2.45907231843662 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 3.7 | 3.7 | 3.7 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 80000 -2904.1294 -2904.1294 -2990.5226 -2990.5226 334.35036 334.35036 23597.814 23597.814 -2.8652502 -2.8652502 81000 -2899.5311 -2899.5311 -2988.4146 -2988.4146 343.98842 343.98842 23573.543 23573.543 1897.8175 1897.8175 Loop time of 2.15233 on 1 procs for 1000 steps with 2000 atoms Performance: 40.143 ns/day, 0.598 hours/ns, 464.614 timesteps/s 57.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.9813 | 1.9813 | 1.9813 | 0.0 | 92.06 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.018437 | 0.018437 | 0.018437 | 0.0 | 0.86 Output | 2.9087e-05 | 2.9087e-05 | 2.9087e-05 | 0.0 | 0.00 Modify | 0.14224 | 0.14224 | 0.14224 | 0.0 | 6.61 Other | | 0.01029 | | | 0.48 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2941 ave 2941 max 2941 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 116016 ave 116016 max 116016 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 116016 Ave neighs/atom = 58.008 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 333.278728294659, Press = -2.19918722338707 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 3.7 | 3.7 | 3.7 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 81000 -2899.5311 -2899.5311 -2988.4146 -2988.4146 343.98842 343.98842 23573.543 23573.543 1897.8175 1897.8175 82000 -2906.238 -2906.238 -2993.3099 -2993.3099 336.97726 336.97726 23560.301 23560.301 1785.3443 1785.3443 Loop time of 2.16635 on 1 procs for 1000 steps with 2000 atoms Performance: 39.883 ns/day, 0.602 hours/ns, 461.607 timesteps/s 57.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.0162 | 2.0162 | 2.0162 | 0.0 | 93.07 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.038422 | 0.038422 | 0.038422 | 0.0 | 1.77 Output | 2.9087e-05 | 2.9087e-05 | 2.9087e-05 | 0.0 | 0.00 Modify | 0.10168 | 0.10168 | 0.10168 | 0.0 | 4.69 Other | | 0.01002 | | | 0.46 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2941 ave 2941 max 2941 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 116012 ave 116012 max 116012 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 116012 Ave neighs/atom = 58.006 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 333.301226757792, Press = -1.34740483890064 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 3.7 | 3.7 | 3.7 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 82000 -2906.238 -2906.238 -2993.3099 -2993.3099 336.97726 336.97726 23560.301 23560.301 1785.3443 1785.3443 83000 -2902.6718 -2902.6718 -2989.1056 -2989.1056 334.50782 334.50782 23595.023 23595.023 224.23609 224.23609 Loop time of 2.50862 on 1 procs for 1000 steps with 2000 atoms Performance: 34.441 ns/day, 0.697 hours/ns, 398.625 timesteps/s 49.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.2585 | 2.2585 | 2.2585 | 0.0 | 90.03 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.058398 | 0.058398 | 0.058398 | 0.0 | 2.33 Output | 2.9087e-05 | 2.9087e-05 | 2.9087e-05 | 0.0 | 0.00 Modify | 0.1814 | 0.1814 | 0.1814 | 0.0 | 7.23 Other | | 0.01026 | | | 0.41 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2941 ave 2941 max 2941 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 116014 ave 116014 max 116014 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 116014 Ave neighs/atom = 58.007 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 333.334709443369, Press = -0.846342676139328 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 3.7 | 3.7 | 3.7 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 83000 -2902.6718 -2902.6718 -2989.1056 -2989.1056 334.50782 334.50782 23595.023 23595.023 224.23609 224.23609 84000 -2905.7722 -2905.7722 -2992.3093 -2992.3093 334.90754 334.90754 23605.561 23605.561 -747.90314 -747.90314 Loop time of 2.36841 on 1 procs for 1000 steps with 2000 atoms Performance: 36.480 ns/day, 0.658 hours/ns, 422.225 timesteps/s 51.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.1998 | 2.1998 | 2.1998 | 0.0 | 92.88 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.018282 | 0.018282 | 0.018282 | 0.0 | 0.77 Output | 2.7895e-05 | 2.7895e-05 | 2.7895e-05 | 0.0 | 0.00 Modify | 0.10034 | 0.10034 | 0.10034 | 0.0 | 4.24 Other | | 0.04991 | | | 2.11 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2941 ave 2941 max 2941 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 116028 ave 116028 max 116028 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 116028 Ave neighs/atom = 58.014 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 333.345358517439, Press = -1.15788138045337 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 3.7 | 3.7 | 3.7 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 84000 -2905.7722 -2905.7722 -2992.3093 -2992.3093 334.90754 334.90754 23605.561 23605.561 -747.90314 -747.90314 85000 -2904.0454 -2904.0454 -2990.3246 -2990.3246 333.9093 333.9093 23605.436 23605.436 -392.94825 -392.94825 Loop time of 2.05518 on 1 procs for 1000 steps with 2000 atoms Performance: 42.040 ns/day, 0.571 hours/ns, 486.576 timesteps/s 60.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.8647 | 1.8647 | 1.8647 | 0.0 | 90.73 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.018381 | 0.018381 | 0.018381 | 0.0 | 0.89 Output | 2.9087e-05 | 2.9087e-05 | 2.9087e-05 | 0.0 | 0.00 Modify | 0.16171 | 0.16171 | 0.16171 | 0.0 | 7.87 Other | | 0.01035 | | | 0.50 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2941 ave 2941 max 2941 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 116016 ave 116016 max 116016 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 116016 Ave neighs/atom = 58.008 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 333.38684856494, Press = -1.58129422802382 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 3.7 | 3.7 | 3.7 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 85000 -2904.0454 -2904.0454 -2990.3246 -2990.3246 333.9093 333.9093 23605.436 23605.436 -392.94825 -392.94825 86000 -2904.4649 -2904.4649 -2991.8939 -2991.8939 338.35947 338.35947 23615.805 23615.805 -1180.8222 -1180.8222 Loop time of 1.83028 on 1 procs for 1000 steps with 2000 atoms Performance: 47.206 ns/day, 0.508 hours/ns, 546.363 timesteps/s 68.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.6989 | 1.6989 | 1.6989 | 0.0 | 92.82 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.018229 | 0.018229 | 0.018229 | 0.0 | 1.00 Output | 3.0041e-05 | 3.0041e-05 | 3.0041e-05 | 0.0 | 0.00 Modify | 0.10306 | 0.10306 | 0.10306 | 0.0 | 5.63 Other | | 0.0101 | | | 0.55 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2941 ave 2941 max 2941 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 116014 ave 116014 max 116014 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 116014 Ave neighs/atom = 58.007 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 333.386888366239, Press = -1.83027599003658 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 3.7 | 3.7 | 3.7 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 86000 -2904.4649 -2904.4649 -2991.8939 -2991.8939 338.35947 338.35947 23615.805 23615.805 -1180.8222 -1180.8222 87000 -2905.0323 -2905.0323 -2991.1577 -2991.1577 333.31423 333.31423 23611.715 23611.715 -964.8549 -964.8549 Loop time of 1.6736 on 1 procs for 1000 steps with 2000 atoms Performance: 51.625 ns/day, 0.465 hours/ns, 597.515 timesteps/s 74.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.5216 | 1.5216 | 1.5216 | 0.0 | 90.92 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.018636 | 0.018636 | 0.018636 | 0.0 | 1.11 Output | 2.9087e-05 | 2.9087e-05 | 2.9087e-05 | 0.0 | 0.00 Modify | 0.12251 | 0.12251 | 0.12251 | 0.0 | 7.32 Other | | 0.01087 | | | 0.65 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2941 ave 2941 max 2941 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 116010 ave 116010 max 116010 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 116010 Ave neighs/atom = 58.005 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 333.367845969154, Press = -2.88559912487525 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 3.7 | 3.7 | 3.7 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 87000 -2905.0323 -2905.0323 -2991.1577 -2991.1577 333.31423 333.31423 23611.715 23611.715 -964.8549 -964.8549 88000 -2902.6719 -2902.6719 -2991.6058 -2991.6058 344.18327 344.18327 23572.499 23572.499 1305.5882 1305.5882 Loop time of 1.70203 on 1 procs for 1000 steps with 2000 atoms Performance: 50.763 ns/day, 0.473 hours/ns, 587.534 timesteps/s 72.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.5522 | 1.5522 | 1.5522 | 0.0 | 91.20 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.018283 | 0.018283 | 0.018283 | 0.0 | 1.07 Output | 2.8849e-05 | 2.8849e-05 | 2.8849e-05 | 0.0 | 0.00 Modify | 0.12139 | 0.12139 | 0.12139 | 0.0 | 7.13 Other | | 0.01013 | | | 0.60 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2941 ave 2941 max 2941 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 116030 ave 116030 max 116030 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 116030 Ave neighs/atom = 58.015 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 333.332699021283, Press = -2.34678101063975 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 3.7 | 3.7 | 3.7 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 88000 -2902.6719 -2902.6719 -2991.6058 -2991.6058 344.18327 344.18327 23572.499 23572.499 1305.5882 1305.5882 89000 -2906.1738 -2906.1738 -2990.8306 -2990.8306 327.63092 327.63092 23567.302 23567.302 1879.118 1879.118 Loop time of 1.37714 on 1 procs for 1000 steps with 2000 atoms Performance: 62.739 ns/day, 0.383 hours/ns, 726.143 timesteps/s 90.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.2622 | 1.2622 | 1.2622 | 0.0 | 91.66 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.019974 | 0.019974 | 0.019974 | 0.0 | 1.45 Output | 2.9087e-05 | 2.9087e-05 | 2.9087e-05 | 0.0 | 0.00 Modify | 0.084877 | 0.084877 | 0.084877 | 0.0 | 6.16 Other | | 0.01003 | | | 0.73 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2941 ave 2941 max 2941 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 116020 ave 116020 max 116020 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 116020 Ave neighs/atom = 58.01 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 333.347104190541, Press = -1.23060916376737 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 3.7 | 3.7 | 3.7 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 89000 -2906.1738 -2906.1738 -2990.8306 -2990.8306 327.63092 327.63092 23567.302 23567.302 1879.118 1879.118 90000 -2904.398 -2904.398 -2991.8954 -2991.8954 338.62396 338.62396 23600.855 23600.855 -118.60788 -118.60788 Loop time of 2.32115 on 1 procs for 1000 steps with 2000 atoms Performance: 37.223 ns/day, 0.645 hours/ns, 430.820 timesteps/s 53.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.1475 | 2.1475 | 2.1475 | 0.0 | 92.52 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.03871 | 0.03871 | 0.03871 | 0.0 | 1.67 Output | 2.8849e-05 | 2.8849e-05 | 2.8849e-05 | 0.0 | 0.00 Modify | 0.12413 | 0.12413 | 0.12413 | 0.0 | 5.35 Other | | 0.01077 | | | 0.46 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2941 ave 2941 max 2941 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 116018 ave 116018 max 116018 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 116018 Ave neighs/atom = 58.009 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 333.379620528392, Press = -1.03215397171982 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 3.7 | 3.7 | 3.7 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 90000 -2904.398 -2904.398 -2991.8954 -2991.8954 338.62396 338.62396 23600.855 23600.855 -118.60788 -118.60788 91000 -2902.9032 -2902.9032 -2990.5004 -2990.5004 339.0102 339.0102 23610.244 23610.244 -429.26881 -429.26881 Loop time of 2.00621 on 1 procs for 1000 steps with 2000 atoms Performance: 43.066 ns/day, 0.557 hours/ns, 498.452 timesteps/s 62.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.8643 | 1.8643 | 1.8643 | 0.0 | 92.93 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.018855 | 0.018855 | 0.018855 | 0.0 | 0.94 Output | 2.718e-05 | 2.718e-05 | 2.718e-05 | 0.0 | 0.00 Modify | 0.11297 | 0.11297 | 0.11297 | 0.0 | 5.63 Other | | 0.01007 | | | 0.50 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2941 ave 2941 max 2941 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 116016 ave 116016 max 116016 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 116016 Ave neighs/atom = 58.008 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 333.387193884787, Press = -1.35833155577001 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 3.7 | 3.7 | 3.7 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 91000 -2902.9032 -2902.9032 -2990.5004 -2990.5004 339.0102 339.0102 23610.244 23610.244 -429.26881 -429.26881 92000 -2905.217 -2905.217 -2992.5797 -2992.5797 338.10287 338.10287 23619.115 23619.115 -1305.6537 -1305.6537 Loop time of 2.13149 on 1 procs for 1000 steps with 2000 atoms Performance: 40.535 ns/day, 0.592 hours/ns, 469.155 timesteps/s 57.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.9197 | 1.9197 | 1.9197 | 0.0 | 90.06 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.038561 | 0.038561 | 0.038561 | 0.0 | 1.81 Output | 2.3127e-05 | 2.3127e-05 | 2.3127e-05 | 0.0 | 0.00 Modify | 0.12271 | 0.12271 | 0.12271 | 0.0 | 5.76 Other | | 0.05053 | | | 2.37 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2941 ave 2941 max 2941 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 116016 ave 116016 max 116016 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 116016 Ave neighs/atom = 58.008 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 333.393529745639, Press = -1.71667680176044 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 3.7 | 3.7 | 3.7 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 92000 -2905.217 -2905.217 -2992.5797 -2992.5797 338.10287 338.10287 23619.115 23619.115 -1305.6537 -1305.6537 93000 -2905.2542 -2905.2542 -2989.8741 -2989.8741 327.48767 327.48767 23617.694 23617.694 -1113.8733 -1113.8733 Loop time of 1.36096 on 1 procs for 1000 steps with 2000 atoms Performance: 63.485 ns/day, 0.378 hours/ns, 734.774 timesteps/s 91.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.2071 | 1.2071 | 1.2071 | 0.0 | 88.69 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.018404 | 0.018404 | 0.018404 | 0.0 | 1.35 Output | 2.7895e-05 | 2.7895e-05 | 2.7895e-05 | 0.0 | 0.00 Modify | 0.12518 | 0.12518 | 0.12518 | 0.0 | 9.20 Other | | 0.01027 | | | 0.75 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2941 ave 2941 max 2941 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 116008 ave 116008 max 116008 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 116008 Ave neighs/atom = 58.004 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 333.370060811425, Press = -2.42840703431271 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 3.7 | 3.7 | 3.7 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 93000 -2905.2542 -2905.2542 -2989.8741 -2989.8741 327.48767 327.48767 23617.694 23617.694 -1113.8733 -1113.8733 94000 -2903.5302 -2903.5302 -2989.3049 -2989.3049 331.957 331.957 23568.879 23568.879 1677.405 1677.405 Loop time of 1.50837 on 1 procs for 1000 steps with 2000 atoms Performance: 57.281 ns/day, 0.419 hours/ns, 662.969 timesteps/s 82.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.3966 | 1.3966 | 1.3966 | 0.0 | 92.59 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.018334 | 0.018334 | 0.018334 | 0.0 | 1.22 Output | 2.7895e-05 | 2.7895e-05 | 2.7895e-05 | 0.0 | 0.00 Modify | 0.082873 | 0.082873 | 0.082873 | 0.0 | 5.49 Other | | 0.01049 | | | 0.70 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2941 ave 2941 max 2941 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 116012 ave 116012 max 116012 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 116012 Ave neighs/atom = 58.006 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 333.343710278227, Press = -2.51729515848995 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 3.7 | 3.7 | 3.7 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 94000 -2903.5302 -2903.5302 -2989.3049 -2989.3049 331.957 331.957 23568.879 23568.879 1677.405 1677.405 95000 -2907.0486 -2907.0486 -2993.7859 -2993.7859 335.68241 335.68241 23545.734 23545.734 2770.9966 2770.9966 Loop time of 1.69097 on 1 procs for 1000 steps with 2000 atoms Performance: 51.095 ns/day, 0.470 hours/ns, 591.377 timesteps/s 73.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.5381 | 1.5381 | 1.5381 | 0.0 | 90.96 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.018574 | 0.018574 | 0.018574 | 0.0 | 1.10 Output | 5.7936e-05 | 5.7936e-05 | 5.7936e-05 | 0.0 | 0.00 Modify | 0.12402 | 0.12402 | 0.12402 | 0.0 | 7.33 Other | | 0.01023 | | | 0.61 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2941 ave 2941 max 2941 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 116016 ave 116016 max 116016 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 116016 Ave neighs/atom = 58.008 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 333.308354852215, Press = -1.28827629654357 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 3.7 | 3.7 | 3.7 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 95000 -2907.0486 -2907.0486 -2993.7859 -2993.7859 335.68241 335.68241 23545.734 23545.734 2770.9966 2770.9966 96000 -2907.095 -2907.095 -2992.8925 -2992.8925 332.04536 332.04536 23569.401 23569.401 1446.0559 1446.0559 Loop time of 1.81895 on 1 procs for 1000 steps with 2000 atoms Performance: 47.500 ns/day, 0.505 hours/ns, 549.766 timesteps/s 67.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.6769 | 1.6769 | 1.6769 | 0.0 | 92.19 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.038149 | 0.038149 | 0.038149 | 0.0 | 2.10 Output | 2.7895e-05 | 2.7895e-05 | 2.7895e-05 | 0.0 | 0.00 Modify | 0.080417 | 0.080417 | 0.080417 | 0.0 | 4.42 Other | | 0.02343 | | | 1.29 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2941 ave 2941 max 2941 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 116010 ave 116010 max 116010 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 116010 Ave neighs/atom = 58.005 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 333.297099910592, Press = -0.961092263163437 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 3.7 | 3.7 | 3.7 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 96000 -2907.095 -2907.095 -2992.8925 -2992.8925 332.04536 332.04536 23569.401 23569.401 1446.0559 1446.0559 97000 -2904.9373 -2904.9373 -2990.2537 -2990.2537 330.18363 330.18363 23601.314 23601.314 -398.81052 -398.81052 Loop time of 1.7196 on 1 procs for 1000 steps with 2000 atoms Performance: 50.244 ns/day, 0.478 hours/ns, 581.530 timesteps/s 72.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.4969 | 1.4969 | 1.4969 | 0.0 | 87.05 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.06263 | 0.06263 | 0.06263 | 0.0 | 3.64 Output | 2.1935e-05 | 2.1935e-05 | 2.1935e-05 | 0.0 | 0.00 Modify | 0.14934 | 0.14934 | 0.14934 | 0.0 | 8.68 Other | | 0.0107 | | | 0.62 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2941 ave 2941 max 2941 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 116018 ave 116018 max 116018 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 116018 Ave neighs/atom = 58.009 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 333.304546192672, Press = -0.773186741966045 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 3.7 | 3.7 | 3.7 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 97000 -2904.9373 -2904.9373 -2990.2537 -2990.2537 330.18363 330.18363 23601.314 23601.314 -398.81052 -398.81052 98000 -2904.4588 -2904.4588 -2992.9154 -2992.9154 342.33596 342.33596 23619.04 23619.04 -1435.9133 -1435.9133 Loop time of 2.25655 on 1 procs for 1000 steps with 2000 atoms Performance: 38.288 ns/day, 0.627 hours/ns, 443.154 timesteps/s 56.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.0606 | 2.0606 | 2.0606 | 0.0 | 91.31 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.059232 | 0.059232 | 0.059232 | 0.0 | 2.62 Output | 2.8849e-05 | 2.8849e-05 | 2.8849e-05 | 0.0 | 0.00 Modify | 0.12551 | 0.12551 | 0.12551 | 0.0 | 5.56 Other | | 0.01121 | | | 0.50 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2941 ave 2941 max 2941 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 116010 ave 116010 max 116010 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 116010 Ave neighs/atom = 58.005 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 333.288564156887, Press = -1.02274805905954 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 3.7 | 3.7 | 3.7 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 98000 -2904.4588 -2904.4588 -2992.9154 -2992.9154 342.33596 342.33596 23619.04 23619.04 -1435.9133 -1435.9133 99000 -2909.2799 -2909.2799 -2993.4969 -2993.4969 325.92872 325.92872 23615.397 23615.397 -1590.2607 -1590.2607 Loop time of 2.54701 on 1 procs for 1000 steps with 2000 atoms Performance: 33.922 ns/day, 0.708 hours/ns, 392.618 timesteps/s 49.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.3232 | 2.3232 | 2.3232 | 0.0 | 91.21 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.018965 | 0.018965 | 0.018965 | 0.0 | 0.74 Output | 4.6968e-05 | 4.6968e-05 | 4.6968e-05 | 0.0 | 0.00 Modify | 0.16412 | 0.16412 | 0.16412 | 0.0 | 6.44 Other | | 0.04067 | | | 1.60 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2941 ave 2941 max 2941 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 116012 ave 116012 max 116012 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 116012 Ave neighs/atom = 58.006 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 333.260574068224, Press = -1.47625365218199 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 3.7 | 3.7 | 3.7 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 99000 -2909.2799 -2909.2799 -2993.4969 -2993.4969 325.92872 325.92872 23615.397 23615.397 -1590.2607 -1590.2607 100000 -2905.3338 -2905.3338 -2990.0064 -2990.0064 327.69167 327.69167 23597.891 23597.891 59.467233 59.467233 Loop time of 2.51213 on 1 procs for 1000 steps with 2000 atoms Performance: 34.393 ns/day, 0.698 hours/ns, 398.069 timesteps/s 50.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.2076 | 2.2076 | 2.2076 | 0.0 | 87.88 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.018874 | 0.018874 | 0.018874 | 0.0 | 0.75 Output | 2.2888e-05 | 2.2888e-05 | 2.2888e-05 | 0.0 | 0.00 Modify | 0.2552 | 0.2552 | 0.2552 | 0.0 | 10.16 Other | | 0.03042 | | | 1.21 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2941 ave 2941 max 2941 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 116018 ave 116018 max 116018 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 116018 Ave neighs/atom = 58.009 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 333.251931377257, Press = -1.52949177453458 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 3.7 | 3.7 | 3.7 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 100000 -2905.3338 -2905.3338 -2990.0064 -2990.0064 327.69167 327.69167 23597.891 23597.891 59.467233 59.467233 101000 -2901.096 -2901.096 -2988.409 -2988.409 337.91037 337.91037 23594.59 23594.59 891.72878 891.72878 Loop time of 2.22902 on 1 procs for 1000 steps with 2000 atoms Performance: 38.761 ns/day, 0.619 hours/ns, 448.628 timesteps/s 57.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.0338 | 2.0338 | 2.0338 | 0.0 | 91.24 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.019267 | 0.019267 | 0.019267 | 0.0 | 0.86 Output | 2.9087e-05 | 2.9087e-05 | 2.9087e-05 | 0.0 | 0.00 Modify | 0.16533 | 0.16533 | 0.16533 | 0.0 | 7.42 Other | | 0.01057 | | | 0.47 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2941 ave 2941 max 2941 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 116014 ave 116014 max 116014 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 116014 Ave neighs/atom = 58.007 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 333.261283540569, Press = -1.27122220389301 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 3.7 | 3.7 | 3.7 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 101000 -2901.096 -2901.096 -2988.409 -2988.409 337.91037 337.91037 23594.59 23594.59 891.72878 891.72878 102000 -2905.4982 -2905.4982 -2991.6171 -2991.6171 333.28906 333.28906 23599.227 23599.227 -272.2115 -272.2115 Loop time of 2.51486 on 1 procs for 1000 steps with 2000 atoms Performance: 34.356 ns/day, 0.699 hours/ns, 397.637 timesteps/s 50.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.2813 | 2.2813 | 2.2813 | 0.0 | 90.71 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.058716 | 0.058716 | 0.058716 | 0.0 | 2.33 Output | 3.0994e-05 | 3.0994e-05 | 3.0994e-05 | 0.0 | 0.00 Modify | 0.1442 | 0.1442 | 0.1442 | 0.0 | 5.73 Other | | 0.03057 | | | 1.22 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2941 ave 2941 max 2941 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 116022 ave 116022 max 116022 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 116022 Ave neighs/atom = 58.011 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 333.276212315866, Press = -0.886772973194802 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 3.7 | 3.7 | 3.7 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 102000 -2905.4982 -2905.4982 -2991.6171 -2991.6171 333.28906 333.28906 23599.227 23599.227 -272.2115 -272.2115 103000 -2906.3692 -2906.3692 -2992.8808 -2992.8808 334.80863 334.80863 23635.491 23635.491 -2293.4432 -2293.4432 Loop time of 2.17441 on 1 procs for 1000 steps with 2000 atoms Performance: 39.735 ns/day, 0.604 hours/ns, 459.896 timesteps/s 58.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.04 | 2.04 | 2.04 | 0.0 | 93.82 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.038936 | 0.038936 | 0.038936 | 0.0 | 1.79 Output | 2.3127e-05 | 2.3127e-05 | 2.3127e-05 | 0.0 | 0.00 Modify | 0.084842 | 0.084842 | 0.084842 | 0.0 | 3.90 Other | | 0.01057 | | | 0.49 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2941 ave 2941 max 2941 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 116014 ave 116014 max 116014 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 116014 Ave neighs/atom = 58.007 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 333.300888653443, Press = -1.27679375359386 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 3.7 | 3.7 | 3.7 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 103000 -2906.3692 -2906.3692 -2992.8808 -2992.8808 334.80863 334.80863 23635.491 23635.491 -2293.4432 -2293.4432 104000 -2899.6833 -2899.6833 -2987.0582 -2987.0582 338.15016 338.15016 23652.946 23652.946 -2818.4255 -2818.4255 Loop time of 2.50966 on 1 procs for 1000 steps with 2000 atoms Performance: 34.427 ns/day, 0.697 hours/ns, 398.460 timesteps/s 50.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.3355 | 2.3355 | 2.3355 | 0.0 | 93.06 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.018706 | 0.018706 | 0.018706 | 0.0 | 0.75 Output | 2.9087e-05 | 2.9087e-05 | 2.9087e-05 | 0.0 | 0.00 Modify | 0.14464 | 0.14464 | 0.14464 | 0.0 | 5.76 Other | | 0.01077 | | | 0.43 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2941 ave 2941 max 2941 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 116032 ave 116032 max 116032 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 116032 Ave neighs/atom = 58.016 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 333.309881491223, Press = -1.65088252711878 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 3.7 | 3.7 | 3.7 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 104000 -2899.6833 -2899.6833 -2987.0582 -2987.0582 338.15016 338.15016 23652.946 23652.946 -2818.4255 -2818.4255 105000 -2907.5345 -2907.5345 -2992.9445 -2992.9445 330.54549 330.54549 23593.385 23593.385 -117.62593 -117.62593 Loop time of 2.53503 on 1 procs for 1000 steps with 2000 atoms Performance: 34.082 ns/day, 0.704 hours/ns, 394.472 timesteps/s 49.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.3404 | 2.3404 | 2.3404 | 0.0 | 92.32 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.038973 | 0.038973 | 0.038973 | 0.0 | 1.54 Output | 3.8147e-05 | 3.8147e-05 | 3.8147e-05 | 0.0 | 0.00 Modify | 0.12477 | 0.12477 | 0.12477 | 0.0 | 4.92 Other | | 0.03084 | | | 1.22 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2941 ave 2941 max 2941 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 116016 ave 116016 max 116016 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 116016 Ave neighs/atom = 58.008 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 333.323418821339, Press = -1.96417626894757 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 3.7 | 3.7 | 3.7 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 105000 -2907.5345 -2907.5345 -2992.9445 -2992.9445 330.54549 330.54549 23593.385 23593.385 -117.62593 -117.62593 106000 -2903.7443 -2903.7443 -2990.4717 -2990.4717 335.64392 335.64392 23583.732 23583.732 911.09074 911.09074 Loop time of 2.08161 on 1 procs for 1000 steps with 2000 atoms Performance: 41.506 ns/day, 0.578 hours/ns, 480.398 timesteps/s 60.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.8312 | 1.8312 | 1.8312 | 0.0 | 87.97 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.058737 | 0.058737 | 0.058737 | 0.0 | 2.82 Output | 2.7895e-05 | 2.7895e-05 | 2.7895e-05 | 0.0 | 0.00 Modify | 0.18144 | 0.18144 | 0.18144 | 0.0 | 8.72 Other | | 0.01022 | | | 0.49 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2941 ave 2941 max 2941 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 116006 ave 116006 max 116006 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 116006 Ave neighs/atom = 58.003 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 333.308333718646, Press = -1.46556809457821 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 3.7 | 3.7 | 3.7 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 106000 -2903.7443 -2903.7443 -2990.4717 -2990.4717 335.64392 335.64392 23583.732 23583.732 911.09074 911.09074 107000 -2907.8501 -2907.8501 -2993.3234 -2993.3234 330.79079 330.79079 23598.563 23598.563 -238.12905 -238.12905 Loop time of 2.2345 on 1 procs for 1000 steps with 2000 atoms Performance: 38.666 ns/day, 0.621 hours/ns, 447.526 timesteps/s 55.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.0825 | 2.0825 | 2.0825 | 0.0 | 93.20 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.018299 | 0.018299 | 0.018299 | 0.0 | 0.82 Output | 2.8133e-05 | 2.8133e-05 | 2.8133e-05 | 0.0 | 0.00 Modify | 0.10335 | 0.10335 | 0.10335 | 0.0 | 4.63 Other | | 0.03029 | | | 1.36 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2941 ave 2941 max 2941 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 116024 ave 116024 max 116024 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 116024 Ave neighs/atom = 58.012 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 333.282883285272, Press = -1.2927123567457 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 3.7 | 3.7 | 3.7 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 107000 -2907.8501 -2907.8501 -2993.3234 -2993.3234 330.79079 330.79079 23598.563 23598.563 -238.12905 -238.12905 108000 -2904.5863 -2904.5863 -2991.7419 -2991.7419 337.30104 337.30104 23602.873 23602.873 -643.55075 -643.55075 Loop time of 2.37107 on 1 procs for 1000 steps with 2000 atoms Performance: 36.439 ns/day, 0.659 hours/ns, 421.751 timesteps/s 52.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.0565 | 2.0565 | 2.0565 | 0.0 | 86.73 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.058961 | 0.058961 | 0.058961 | 0.0 | 2.49 Output | 2.3127e-05 | 2.3127e-05 | 2.3127e-05 | 0.0 | 0.00 Modify | 0.20503 | 0.20503 | 0.20503 | 0.0 | 8.65 Other | | 0.05055 | | | 2.13 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2941 ave 2941 max 2941 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 116018 ave 116018 max 116018 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 116018 Ave neighs/atom = 58.009 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 333.258630179399, Press = -1.13924661264372 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 3.7 | 3.7 | 3.7 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 108000 -2904.5863 -2904.5863 -2991.7419 -2991.7419 337.30104 337.30104 23602.873 23602.873 -643.55075 -643.55075 109000 -2906.855 -2906.855 -2993.416 -2993.416 335.00005 335.00005 23628.804 23628.804 -1976.7916 -1976.7916 Loop time of 2.27453 on 1 procs for 1000 steps with 2000 atoms Performance: 37.986 ns/day, 0.632 hours/ns, 439.650 timesteps/s 55.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.0612 | 2.0612 | 2.0612 | 0.0 | 90.62 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.059111 | 0.059111 | 0.059111 | 0.0 | 2.60 Output | 2.7895e-05 | 2.7895e-05 | 2.7895e-05 | 0.0 | 0.00 Modify | 0.14382 | 0.14382 | 0.14382 | 0.0 | 6.32 Other | | 0.01033 | | | 0.45 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2941 ave 2941 max 2941 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 116014 ave 116014 max 116014 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 116014 Ave neighs/atom = 58.007 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 333.251919117313, Press = -1.12008957245822 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 3.7 | 3.7 | 3.7 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 109000 -2906.855 -2906.855 -2993.416 -2993.416 335.00005 335.00005 23628.804 23628.804 -1976.7916 -1976.7916 110000 -2904.4449 -2904.4449 -2992.3666 -2992.3666 340.2662 340.2662 23672.487 23672.487 -4526.5834 -4526.5834 Loop time of 1.91749 on 1 procs for 1000 steps with 2000 atoms Performance: 45.059 ns/day, 0.533 hours/ns, 521.515 timesteps/s 64.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.7665 | 1.7665 | 1.7665 | 0.0 | 92.13 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.038318 | 0.038318 | 0.038318 | 0.0 | 2.00 Output | 2.9087e-05 | 2.9087e-05 | 2.9087e-05 | 0.0 | 0.00 Modify | 0.10242 | 0.10242 | 0.10242 | 0.0 | 5.34 Other | | 0.0102 | | | 0.53 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2941 ave 2941 max 2941 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 116010 ave 116010 max 116010 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 116010 Ave neighs/atom = 58.005 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 333.234410735465, Press = -1.94901192078768 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 3.7 | 3.7 | 3.7 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 110000 -2904.4449 -2904.4449 -2992.3666 -2992.3666 340.2662 340.2662 23672.487 23672.487 -4526.5834 -4526.5834 111000 -2908.1936 -2908.1936 -2992.0872 -2992.0872 324.67676 324.67676 23604.706 23604.706 -769.03177 -769.03177 Loop time of 2.10667 on 1 procs for 1000 steps with 2000 atoms Performance: 41.013 ns/day, 0.585 hours/ns, 474.683 timesteps/s 59.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.8924 | 1.8924 | 1.8924 | 0.0 | 89.83 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.038732 | 0.038732 | 0.038732 | 0.0 | 1.84 Output | 2.9087e-05 | 2.9087e-05 | 2.9087e-05 | 0.0 | 0.00 Modify | 0.16456 | 0.16456 | 0.16456 | 0.0 | 7.81 Other | | 0.01099 | | | 0.52 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2941 ave 2941 max 2941 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 116012 ave 116012 max 116012 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 116012 Ave neighs/atom = 58.006 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 333.247159311192, Press = -2.03860134933161 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 3.7 | 3.7 | 3.7 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 111000 -2908.1936 -2908.1936 -2992.0872 -2992.0872 324.67676 324.67676 23604.706 23604.706 -769.03177 -769.03177 112000 -2904.3234 -2904.3234 -2989.0576 -2989.0576 327.92983 327.92983 23586.423 23586.423 746.12521 746.12521 Loop time of 2.56621 on 1 procs for 1000 steps with 2000 atoms Performance: 33.668 ns/day, 0.713 hours/ns, 389.680 timesteps/s 49.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.3331 | 2.3331 | 2.3331 | 0.0 | 90.91 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.018627 | 0.018627 | 0.018627 | 0.0 | 0.73 Output | 2.1935e-05 | 2.1935e-05 | 2.1935e-05 | 0.0 | 0.00 Modify | 0.20403 | 0.20403 | 0.20403 | 0.0 | 7.95 Other | | 0.01047 | | | 0.41 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2941 ave 2941 max 2941 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 116008 ave 116008 max 116008 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 116008 Ave neighs/atom = 58.004 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 333.234578721364, Press = -1.73188717930911 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 3.7 | 3.7 | 3.7 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 112000 -2904.3234 -2904.3234 -2989.0576 -2989.0576 327.92983 327.92983 23586.423 23586.423 746.12521 746.12521 113000 -2905.7131 -2905.7131 -2991.8864 -2991.8864 333.49957 333.49957 23553.683 23553.683 2283.136 2283.136 Loop time of 2.55453 on 1 procs for 1000 steps with 2000 atoms Performance: 33.822 ns/day, 0.710 hours/ns, 391.462 timesteps/s 49.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.3306 | 2.3306 | 2.3306 | 0.0 | 91.23 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.058956 | 0.058956 | 0.058956 | 0.0 | 2.31 Output | 3.0994e-05 | 3.0994e-05 | 3.0994e-05 | 0.0 | 0.00 Modify | 0.15444 | 0.15444 | 0.15444 | 0.0 | 6.05 Other | | 0.01049 | | | 0.41 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2941 ave 2941 max 2941 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 116028 ave 116028 max 116028 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 116028 Ave neighs/atom = 58.014 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 333.207234278195, Press = -1.11676537800721 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 3.7 | 3.7 | 3.7 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 113000 -2905.7131 -2905.7131 -2991.8864 -2991.8864 333.49957 333.49957 23553.683 23553.683 2283.136 2283.136 114000 -2904.1293 -2904.1293 -2988.6326 -2988.6326 327.03647 327.03647 23578.116 23578.116 1088.334 1088.334 Loop time of 2.19065 on 1 procs for 1000 steps with 2000 atoms Performance: 39.440 ns/day, 0.609 hours/ns, 456.485 timesteps/s 58.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.9765 | 1.9765 | 1.9765 | 0.0 | 90.22 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.039154 | 0.039154 | 0.039154 | 0.0 | 1.79 Output | 3.1948e-05 | 3.1948e-05 | 3.1948e-05 | 0.0 | 0.00 Modify | 0.16365 | 0.16365 | 0.16365 | 0.0 | 7.47 Other | | 0.01131 | | | 0.52 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2941 ave 2941 max 2941 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 116018 ave 116018 max 116018 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 116018 Ave neighs/atom = 58.009 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 333.192775663072, Press = -1.00094912898669 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 3.7 | 3.7 | 3.7 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 114000 -2904.1293 -2904.1293 -2988.6326 -2988.6326 327.03647 327.03647 23578.116 23578.116 1088.334 1088.334 115000 -2901.9648 -2901.9648 -2990.7742 -2990.7742 343.7017 343.7017 23588.234 23588.234 512.18415 512.18415 Loop time of 2.13288 on 1 procs for 1000 steps with 2000 atoms Performance: 40.509 ns/day, 0.592 hours/ns, 468.849 timesteps/s 58.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.9589 | 1.9589 | 1.9589 | 0.0 | 91.84 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.049223 | 0.049223 | 0.049223 | 0.0 | 2.31 Output | 2.718e-05 | 2.718e-05 | 2.718e-05 | 0.0 | 0.00 Modify | 0.11426 | 0.11426 | 0.11426 | 0.0 | 5.36 Other | | 0.01043 | | | 0.49 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2941 ave 2941 max 2941 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 116028 ave 116028 max 116028 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 116028 Ave neighs/atom = 58.014 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 333.183679442096, Press = -0.88770022126285 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 3.7 | 3.7 | 3.7 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 115000 -2901.9648 -2901.9648 -2990.7742 -2990.7742 343.7017 343.7017 23588.234 23588.234 512.18415 512.18415 116000 -2907.4494 -2907.4494 -2991.9142 -2991.9142 326.88772 326.88772 23608.171 23608.171 -626.53384 -626.53384 Loop time of 1.63998 on 1 procs for 1000 steps with 2000 atoms Performance: 52.684 ns/day, 0.456 hours/ns, 609.763 timesteps/s 76.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.4873 | 1.4873 | 1.4873 | 0.0 | 90.69 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.019164 | 0.019164 | 0.019164 | 0.0 | 1.17 Output | 2.9087e-05 | 2.9087e-05 | 2.9087e-05 | 0.0 | 0.00 Modify | 0.12256 | 0.12256 | 0.12256 | 0.0 | 7.47 Other | | 0.0109 | | | 0.66 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2941 ave 2941 max 2941 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 116020 ave 116020 max 116020 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 116020 Ave neighs/atom = 58.01 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 333.214760362414, Press = -0.6076144470631 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 3.7 | 3.7 | 3.7 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 116000 -2907.4494 -2907.4494 -2991.9142 -2991.9142 326.88772 326.88772 23608.171 23608.171 -626.53384 -626.53384 117000 -2903.5041 -2903.5041 -2989.7356 -2989.7356 333.7248 333.7248 23652.277 23652.277 -3067.1908 -3067.1908 Loop time of 1.59114 on 1 procs for 1000 steps with 2000 atoms Performance: 54.301 ns/day, 0.442 hours/ns, 628.479 timesteps/s 78.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.4072 | 1.4072 | 1.4072 | 0.0 | 88.44 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.028674 | 0.028674 | 0.028674 | 0.0 | 1.80 Output | 2.8133e-05 | 2.8133e-05 | 2.8133e-05 | 0.0 | 0.00 Modify | 0.1437 | 0.1437 | 0.1437 | 0.0 | 9.03 Other | | 0.0115 | | | 0.72 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2941 ave 2941 max 2941 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 116024 ave 116024 max 116024 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 116024 Ave neighs/atom = 58.012 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 333.211819629479, Press = -1.19842295067169 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 3.7 | 3.7 | 3.7 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 117000 -2903.5041 -2903.5041 -2989.7356 -2989.7356 333.7248 333.7248 23652.277 23652.277 -3067.1908 -3067.1908 118000 -2906.3298 -2906.3298 -2993.2487 -2993.2487 336.38498 336.38498 23612.373 23612.373 -1118.6958 -1118.6958 Loop time of 1.76219 on 1 procs for 1000 steps with 2000 atoms Performance: 49.030 ns/day, 0.489 hours/ns, 567.477 timesteps/s 72.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.6299 | 1.6299 | 1.6299 | 0.0 | 92.49 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.018676 | 0.018676 | 0.018676 | 0.0 | 1.06 Output | 2.8849e-05 | 2.8849e-05 | 2.8849e-05 | 0.0 | 0.00 Modify | 0.10319 | 0.10319 | 0.10319 | 0.0 | 5.86 Other | | 0.01037 | | | 0.59 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2941 ave 2941 max 2941 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 116018 ave 116018 max 116018 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 116018 Ave neighs/atom = 58.009 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 333.19946876588, Press = -1.54290070161317 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 3.7 | 3.7 | 3.7 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 118000 -2906.3298 -2906.3298 -2993.2487 -2993.2487 336.38498 336.38498 23612.373 23612.373 -1118.6958 -1118.6958 119000 -2905.2811 -2905.2811 -2991.584 -2991.584 334.00124 334.00124 23590.28 23590.28 126.89647 126.89647 Loop time of 2.25232 on 1 procs for 1000 steps with 2000 atoms Performance: 38.361 ns/day, 0.626 hours/ns, 443.987 timesteps/s 56.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.0089 | 2.0089 | 2.0089 | 0.0 | 89.19 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.059017 | 0.059017 | 0.059017 | 0.0 | 2.62 Output | 3.5048e-05 | 3.5048e-05 | 3.5048e-05 | 0.0 | 0.00 Modify | 0.15364 | 0.15364 | 0.15364 | 0.0 | 6.82 Other | | 0.03068 | | | 1.36 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2941 ave 2941 max 2941 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 116018 ave 116018 max 116018 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 116018 Ave neighs/atom = 58.009 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 333.197262687965, Press = -1.65619250718514 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 3.7 | 3.7 | 3.7 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 119000 -2905.2811 -2905.2811 -2991.584 -2991.584 334.00124 334.00124 23590.28 23590.28 126.89647 126.89647 120000 -2906.1141 -2906.1141 -2991.6667 -2991.6667 331.09753 331.09753 23572.651 23572.651 1307.7049 1307.7049 Loop time of 1.81573 on 1 procs for 1000 steps with 2000 atoms Performance: 47.584 ns/day, 0.504 hours/ns, 550.742 timesteps/s 68.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.663 | 1.663 | 1.663 | 0.0 | 91.59 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.038468 | 0.038468 | 0.038468 | 0.0 | 2.12 Output | 2.9087e-05 | 2.9087e-05 | 2.9087e-05 | 0.0 | 0.00 Modify | 0.10384 | 0.10384 | 0.10384 | 0.0 | 5.72 Other | | 0.01037 | | | 0.57 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2941 ave 2941 max 2941 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 116016 ave 116016 max 116016 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 116016 Ave neighs/atom = 58.008 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 333.165281451817, Press = -1.17789725122636 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 3.7 | 3.7 | 3.7 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 120000 -2906.1141 -2906.1141 -2991.6667 -2991.6667 331.09753 331.09753 23572.651 23572.651 1307.7049 1307.7049 121000 -2908.1823 -2908.1823 -2992.6823 -2992.6823 327.02352 327.02352 23572.036 23572.036 724.83257 724.83257 Loop time of 1.82148 on 1 procs for 1000 steps with 2000 atoms Performance: 47.434 ns/day, 0.506 hours/ns, 549.003 timesteps/s 68.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.6694 | 1.6694 | 1.6694 | 0.0 | 91.65 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.018583 | 0.018583 | 0.018583 | 0.0 | 1.02 Output | 2.9087e-05 | 2.9087e-05 | 2.9087e-05 | 0.0 | 0.00 Modify | 0.12305 | 0.12305 | 0.12305 | 0.0 | 6.76 Other | | 0.0104 | | | 0.57 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2941 ave 2941 max 2941 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 116020 ave 116020 max 116020 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 116020 Ave neighs/atom = 58.01 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 333.158665102513, Press = -1.09643346144055 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 3.7 | 3.7 | 3.7 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 121000 -2908.1823 -2908.1823 -2992.6823 -2992.6823 327.02352 327.02352 23572.036 23572.036 724.83257 724.83257 122000 -2903.262 -2903.262 -2991.999 -2991.999 343.42138 343.42138 23578.501 23578.501 662.45463 662.45463 Loop time of 2.48761 on 1 procs for 1000 steps with 2000 atoms Performance: 34.732 ns/day, 0.691 hours/ns, 401.993 timesteps/s 50.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.2954 | 2.2954 | 2.2954 | 0.0 | 92.27 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.038898 | 0.038898 | 0.038898 | 0.0 | 1.56 Output | 2.1935e-05 | 2.1935e-05 | 2.1935e-05 | 0.0 | 0.00 Modify | 0.12306 | 0.12306 | 0.12306 | 0.0 | 4.95 Other | | 0.03026 | | | 1.22 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2941 ave 2941 max 2941 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 116012 ave 116012 max 116012 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 116012 Ave neighs/atom = 58.006 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 333.172752572421, Press = -0.917679270207277 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 3.7 | 3.7 | 3.7 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 122000 -2903.262 -2903.262 -2991.999 -2991.999 343.42138 343.42138 23578.501 23578.501 662.45463 662.45463 123000 -2904.1225 -2904.1225 -2991.1664 -2991.1664 336.86885 336.86885 23583.14 23583.14 853.82831 853.82831 Loop time of 1.96739 on 1 procs for 1000 steps with 2000 atoms Performance: 43.916 ns/day, 0.546 hours/ns, 508.288 timesteps/s 63.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.7944 | 1.7944 | 1.7944 | 0.0 | 91.21 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.058922 | 0.058922 | 0.058922 | 0.0 | 2.99 Output | 2.9087e-05 | 2.9087e-05 | 2.9087e-05 | 0.0 | 0.00 Modify | 0.10353 | 0.10353 | 0.10353 | 0.0 | 5.26 Other | | 0.01054 | | | 0.54 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2941 ave 2941 max 2941 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 116022 ave 116022 max 116022 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 116022 Ave neighs/atom = 58.011 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 333.181945207054, Press = -0.93136132253795 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 3.7 | 3.7 | 3.7 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 123000 -2904.1225 -2904.1225 -2991.1664 -2991.1664 336.86885 336.86885 23583.14 23583.14 853.82831 853.82831 124000 -2906.6515 -2906.6515 -2992.9766 -2992.9766 334.08681 334.08681 23596.578 23596.578 -418.01873 -418.01873 Loop time of 2.01928 on 1 procs for 1000 steps with 2000 atoms Performance: 42.788 ns/day, 0.561 hours/ns, 495.226 timesteps/s 62.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.8648 | 1.8648 | 1.8648 | 0.0 | 92.35 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.018897 | 0.018897 | 0.018897 | 0.0 | 0.94 Output | 2.9087e-05 | 2.9087e-05 | 2.9087e-05 | 0.0 | 0.00 Modify | 0.12506 | 0.12506 | 0.12506 | 0.0 | 6.19 Other | | 0.01051 | | | 0.52 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2941 ave 2941 max 2941 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 116020 ave 116020 max 116020 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 116020 Ave neighs/atom = 58.01 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 333.208717058716, Press = -0.762177323775432 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 3.7 | 3.7 | 3.7 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 124000 -2906.6515 -2906.6515 -2992.9766 -2992.9766 334.08681 334.08681 23596.578 23596.578 -418.01873 -418.01873 125000 -2901.8786 -2901.8786 -2989.3576 -2989.3576 338.55272 338.55272 23616.186 23616.186 -824.28814 -824.28814 Loop time of 1.75386 on 1 procs for 1000 steps with 2000 atoms Performance: 49.263 ns/day, 0.487 hours/ns, 570.171 timesteps/s 71.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.5809 | 1.5809 | 1.5809 | 0.0 | 90.14 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.038791 | 0.038791 | 0.038791 | 0.0 | 2.21 Output | 2.7895e-05 | 2.7895e-05 | 2.7895e-05 | 0.0 | 0.00 Modify | 0.12393 | 0.12393 | 0.12393 | 0.0 | 7.07 Other | | 0.01026 | | | 0.59 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2941 ave 2941 max 2941 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 116012 ave 116012 max 116012 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 116012 Ave neighs/atom = 58.006 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 333.225468036193, Press = -0.891128372999387 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 3.7 | 3.7 | 3.7 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 125000 -2901.8786 -2901.8786 -2989.3576 -2989.3576 338.55272 338.55272 23616.186 23616.186 -824.28814 -824.28814 126000 -2904.6537 -2904.6537 -2991.9087 -2991.9087 337.6858 337.6858 23602.421 23602.421 -608.60042 -608.60042 Loop time of 1.78532 on 1 procs for 1000 steps with 2000 atoms Performance: 48.395 ns/day, 0.496 hours/ns, 560.123 timesteps/s 71.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.521 | 1.521 | 1.521 | 0.0 | 85.20 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.080227 | 0.080227 | 0.080227 | 0.0 | 4.49 Output | 2.1935e-05 | 2.1935e-05 | 2.1935e-05 | 0.0 | 0.00 Modify | 0.17254 | 0.17254 | 0.17254 | 0.0 | 9.66 Other | | 0.01149 | | | 0.64 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2941 ave 2941 max 2941 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 116014 ave 116014 max 116014 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 116014 Ave neighs/atom = 58.007 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 333.213153913644, Press = -1.20351470892124 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 3.7 | 3.7 | 3.7 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 126000 -2904.6537 -2904.6537 -2991.9087 -2991.9087 337.6858 337.6858 23602.421 23602.421 -608.60042 -608.60042 127000 -2905.7798 -2905.7798 -2992.4735 -2992.4735 335.51377 335.51377 23593.895 23593.895 -92.811225 -92.811225 Loop time of 2.08319 on 1 procs for 1000 steps with 2000 atoms Performance: 41.475 ns/day, 0.579 hours/ns, 480.032 timesteps/s 61.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.8681 | 1.8681 | 1.8681 | 0.0 | 89.68 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.039073 | 0.039073 | 0.039073 | 0.0 | 1.88 Output | 2.2888e-05 | 2.2888e-05 | 2.2888e-05 | 0.0 | 0.00 Modify | 0.16395 | 0.16395 | 0.16395 | 0.0 | 7.87 Other | | 0.012 | | | 0.58 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2941 ave 2941 max 2941 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 116020 ave 116020 max 116020 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 116020 Ave neighs/atom = 58.01 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 333.201338138289, Press = -1.37618684666738 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 3.7 | 3.7 | 3.7 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 127000 -2905.7798 -2905.7798 -2992.4735 -2992.4735 335.51377 335.51377 23593.895 23593.895 -92.811225 -92.811225 128000 -2906.3859 -2906.3859 -2991.2483 -2991.2483 328.42649 328.42649 23555.284 23555.284 2242.2032 2242.2032 Loop time of 1.604 on 1 procs for 1000 steps with 2000 atoms Performance: 53.865 ns/day, 0.446 hours/ns, 623.443 timesteps/s 77.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.4933 | 1.4933 | 1.4933 | 0.0 | 93.10 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.018338 | 0.018338 | 0.018338 | 0.0 | 1.14 Output | 2.9087e-05 | 2.9087e-05 | 2.9087e-05 | 0.0 | 0.00 Modify | 0.081928 | 0.081928 | 0.081928 | 0.0 | 5.11 Other | | 0.01037 | | | 0.65 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2941 ave 2941 max 2941 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 116012 ave 116012 max 116012 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 116012 Ave neighs/atom = 58.006 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 333.183278370616, Press = -1.17764154579364 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 3.7 | 3.7 | 3.7 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 128000 -2906.3859 -2906.3859 -2991.2483 -2991.2483 328.42649 328.42649 23555.284 23555.284 2242.2032 2242.2032 129000 -2905.8432 -2905.8432 -2990.7488 -2990.7488 328.59327 328.59327 23541.731 23541.731 3060.9216 3060.9216 Loop time of 1.67339 on 1 procs for 1000 steps with 2000 atoms Performance: 51.632 ns/day, 0.465 hours/ns, 597.590 timesteps/s 74.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.4803 | 1.4803 | 1.4803 | 0.0 | 88.46 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.058933 | 0.058933 | 0.058933 | 0.0 | 3.52 Output | 2.9087e-05 | 2.9087e-05 | 2.9087e-05 | 0.0 | 0.00 Modify | 0.12371 | 0.12371 | 0.12371 | 0.0 | 7.39 Other | | 0.01044 | | | 0.62 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2941 ave 2941 max 2941 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 116026 ave 116026 max 116026 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 116026 Ave neighs/atom = 58.013 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 333.19742042167, Press = -0.798250221576542 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 3.7 | 3.7 | 3.7 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 129000 -2905.8432 -2905.8432 -2990.7488 -2990.7488 328.59327 328.59327 23541.731 23541.731 3060.9216 3060.9216 130000 -2899.1959 -2899.1959 -2987.5019 -2987.5019 341.75333 341.75333 23584.583 23584.583 1270.2717 1270.2717 Loop time of 1.97882 on 1 procs for 1000 steps with 2000 atoms Performance: 43.662 ns/day, 0.550 hours/ns, 505.353 timesteps/s 63.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.7662 | 1.7662 | 1.7662 | 0.0 | 89.26 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.018591 | 0.018591 | 0.018591 | 0.0 | 0.94 Output | 2.8133e-05 | 2.8133e-05 | 2.8133e-05 | 0.0 | 0.00 Modify | 0.1432 | 0.1432 | 0.1432 | 0.0 | 7.24 Other | | 0.0508 | | | 2.57 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2941 ave 2941 max 2941 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 116022 ave 116022 max 116022 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 116022 Ave neighs/atom = 58.011 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 333.20463382233, Press = -0.373372002190485 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 3.7 | 3.7 | 3.7 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 130000 -2899.1959 -2899.1959 -2987.5019 -2987.5019 341.75333 341.75333 23584.583 23584.583 1270.2717 1270.2717 131000 -2905.4164 -2905.4164 -2991.1335 -2991.1335 331.73401 331.73401 23606.86 23606.86 -521.10351 -521.10351 Loop time of 1.85111 on 1 procs for 1000 steps with 2000 atoms Performance: 46.675 ns/day, 0.514 hours/ns, 540.216 timesteps/s 67.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.6959 | 1.6959 | 1.6959 | 0.0 | 91.61 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.018335 | 0.018335 | 0.018335 | 0.0 | 0.99 Output | 2.8133e-05 | 2.8133e-05 | 2.8133e-05 | 0.0 | 0.00 Modify | 0.12379 | 0.12379 | 0.12379 | 0.0 | 6.69 Other | | 0.01307 | | | 0.71 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2941 ave 2941 max 2941 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 116008 ave 116008 max 116008 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 116008 Ave neighs/atom = 58.004 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 333.214508007885, Press = -0.634126199210469 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 3.7 | 3.7 | 3.7 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 131000 -2905.4164 -2905.4164 -2991.1335 -2991.1335 331.73401 331.73401 23606.86 23606.86 -521.10351 -521.10351 132000 -2910.1933 -2910.1933 -2993.6899 -2993.6899 323.14063 323.14063 23596.527 23596.527 -363.44996 -363.44996 Loop time of 2.2178 on 1 procs for 1000 steps with 2000 atoms Performance: 38.958 ns/day, 0.616 hours/ns, 450.898 timesteps/s 56.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.9849 | 1.9849 | 1.9849 | 0.0 | 89.50 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.038819 | 0.038819 | 0.038819 | 0.0 | 1.75 Output | 2.8849e-05 | 2.8849e-05 | 2.8849e-05 | 0.0 | 0.00 Modify | 0.18368 | 0.18368 | 0.18368 | 0.0 | 8.28 Other | | 0.0104 | | | 0.47 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2941 ave 2941 max 2941 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 116014 ave 116014 max 116014 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 116014 Ave neighs/atom = 58.007 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 333.209528918566, Press = -1.08808859113497 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 3.7 | 3.7 | 3.7 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 132000 -2910.1933 -2910.1933 -2993.6899 -2993.6899 323.14063 323.14063 23596.527 23596.527 -363.44996 -363.44996 133000 -2904.5121 -2904.5121 -2989.5441 -2989.5441 329.08239 329.08239 23612.372 23612.372 -766.26935 -766.26935 Loop time of 2.47423 on 1 procs for 1000 steps with 2000 atoms Performance: 34.920 ns/day, 0.687 hours/ns, 404.167 timesteps/s 48.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.1931 | 2.1931 | 2.1931 | 0.0 | 88.64 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.038378 | 0.038378 | 0.038378 | 0.0 | 1.55 Output | 2.3127e-05 | 2.3127e-05 | 2.3127e-05 | 0.0 | 0.00 Modify | 0.21243 | 0.21243 | 0.21243 | 0.0 | 8.59 Other | | 0.03033 | | | 1.23 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2941 ave 2941 max 2941 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 116018 ave 116018 max 116018 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 116018 Ave neighs/atom = 58.009 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 333.186996952768, Press = -1.27394095796755 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 3.7 | 3.7 | 3.7 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 133000 -2904.5121 -2904.5121 -2989.5441 -2989.5441 329.08239 329.08239 23612.372 23612.372 -766.26935 -766.26935 134000 -2906.8482 -2906.8482 -2989.5939 -2989.5939 320.2344 320.2344 23597.519 23597.519 149.95773 149.95773 Loop time of 2.2622 on 1 procs for 1000 steps with 2000 atoms Performance: 38.193 ns/day, 0.628 hours/ns, 442.048 timesteps/s 54.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.1095 | 2.1095 | 2.1095 | 0.0 | 93.25 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.038773 | 0.038773 | 0.038773 | 0.0 | 1.71 Output | 2.5034e-05 | 2.5034e-05 | 2.5034e-05 | 0.0 | 0.00 Modify | 0.1034 | 0.1034 | 0.1034 | 0.0 | 4.57 Other | | 0.01054 | | | 0.47 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2941 ave 2941 max 2941 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 116006 ave 116006 max 116006 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 116006 Ave neighs/atom = 58.003 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 333.188129253758, Press = -1.40553763688045 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 3.7 | 3.7 | 3.7 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 134000 -2906.8482 -2906.8482 -2989.5939 -2989.5939 320.2344 320.2344 23597.519 23597.519 149.95773 149.95773 135000 -2903.1033 -2903.1033 -2989.892 -2989.892 335.88144 335.88144 23562.256 23562.256 2283.7741 2283.7741 Loop time of 2.46954 on 1 procs for 1000 steps with 2000 atoms Performance: 34.986 ns/day, 0.686 hours/ns, 404.934 timesteps/s 49.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.2597 | 2.2597 | 2.2597 | 0.0 | 91.50 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.058022 | 0.058022 | 0.058022 | 0.0 | 2.35 Output | 2.9087e-05 | 2.9087e-05 | 2.9087e-05 | 0.0 | 0.00 Modify | 0.12165 | 0.12165 | 0.12165 | 0.0 | 4.93 Other | | 0.03014 | | | 1.22 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2941 ave 2941 max 2941 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 116018 ave 116018 max 116018 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 116018 Ave neighs/atom = 58.009 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 333.185435392631, Press = -1.48682802788189 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 3.7 | 3.7 | 3.7 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 135000 -2903.1033 -2903.1033 -2989.892 -2989.892 335.88144 335.88144 23562.256 23562.256 2283.7741 2283.7741 136000 -2902.298 -2902.298 -2988.262 -2988.262 332.68945 332.68945 23557.92 23557.92 2543.3459 2543.3459 Loop time of 2.11805 on 1 procs for 1000 steps with 2000 atoms Performance: 40.792 ns/day, 0.588 hours/ns, 472.133 timesteps/s 59.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.9452 | 1.9452 | 1.9452 | 0.0 | 91.84 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.039006 | 0.039006 | 0.039006 | 0.0 | 1.84 Output | 2.9087e-05 | 2.9087e-05 | 2.9087e-05 | 0.0 | 0.00 Modify | 0.10345 | 0.10345 | 0.10345 | 0.0 | 4.88 Other | | 0.03038 | | | 1.43 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2941 ave 2941 max 2941 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 116016 ave 116016 max 116016 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 116016 Ave neighs/atom = 58.008 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 333.191473596861, Press = -0.71696764251076 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 3.7 | 3.7 | 3.7 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 136000 -2902.298 -2902.298 -2988.262 -2988.262 332.68945 332.68945 23557.92 23557.92 2543.3459 2543.3459 137000 -2906.3534 -2906.3534 -2991.3225 -2991.3225 328.83928 328.83928 23573.135 23573.135 1282.8557 1282.8557 Loop time of 2.03517 on 1 procs for 1000 steps with 2000 atoms Performance: 42.453 ns/day, 0.565 hours/ns, 491.359 timesteps/s 61.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.9022 | 1.9022 | 1.9022 | 0.0 | 93.47 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.018677 | 0.018677 | 0.018677 | 0.0 | 0.92 Output | 8.5115e-05 | 8.5115e-05 | 8.5115e-05 | 0.0 | 0.00 Modify | 0.084015 | 0.084015 | 0.084015 | 0.0 | 4.13 Other | | 0.03016 | | | 1.48 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2941 ave 2941 max 2941 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 116020 ave 116020 max 116020 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 116020 Ave neighs/atom = 58.01 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 333.216043068089, Press = -0.588900079728603 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 3.7 | 3.7 | 3.7 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 137000 -2906.3534 -2906.3534 -2991.3225 -2991.3225 328.83928 328.83928 23573.135 23573.135 1282.8557 1282.8557 138000 -2900.7187 -2900.7187 -2988.8272 -2988.8272 340.98916 340.98916 23607.829 23607.829 -332.32555 -332.32555 Loop time of 2.52641 on 1 procs for 1000 steps with 2000 atoms Performance: 34.199 ns/day, 0.702 hours/ns, 395.818 timesteps/s 49.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.3129 | 2.3129 | 2.3129 | 0.0 | 91.55 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.018803 | 0.018803 | 0.018803 | 0.0 | 0.74 Output | 2.408e-05 | 2.408e-05 | 2.408e-05 | 0.0 | 0.00 Modify | 0.18432 | 0.18432 | 0.18432 | 0.0 | 7.30 Other | | 0.01034 | | | 0.41 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2941 ave 2941 max 2941 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 116020 ave 116020 max 116020 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 116020 Ave neighs/atom = 58.01 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 333.229984063563, Press = -0.75154920053047 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 3.7 | 3.7 | 3.7 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 138000 -2900.7187 -2900.7187 -2988.8272 -2988.8272 340.98916 340.98916 23607.829 23607.829 -332.32555 -332.32555 139000 -2906.3271 -2906.3271 -2992.7823 -2992.7823 334.59054 334.59054 23605 23605 -875.29639 -875.29639 Loop time of 2.53358 on 1 procs for 1000 steps with 2000 atoms Performance: 34.102 ns/day, 0.704 hours/ns, 394.698 timesteps/s 49.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.2788 | 2.2788 | 2.2788 | 0.0 | 89.94 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.079182 | 0.079182 | 0.079182 | 0.0 | 3.13 Output | 3.1233e-05 | 3.1233e-05 | 3.1233e-05 | 0.0 | 0.00 Modify | 0.16526 | 0.16526 | 0.16526 | 0.0 | 6.52 Other | | 0.01032 | | | 0.41 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2941 ave 2941 max 2941 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 116026 ave 116026 max 116026 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 116026 Ave neighs/atom = 58.013 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 333.24354868713, Press = -0.904563099811595 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 3.7 | 3.7 | 3.7 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 139000 -2906.3271 -2906.3271 -2992.7823 -2992.7823 334.59054 334.59054 23605 23605 -875.29639 -875.29639 140000 -2903.7727 -2903.7727 -2991.9511 -2991.9511 341.25967 341.25967 23615.926 23615.926 -868.80771 -868.80771 Loop time of 2.26817 on 1 procs for 1000 steps with 2000 atoms Performance: 38.092 ns/day, 0.630 hours/ns, 440.885 timesteps/s 56.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.0423 | 2.0423 | 2.0423 | 0.0 | 90.04 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.035757 | 0.035757 | 0.035757 | 0.0 | 1.58 Output | 2.9087e-05 | 2.9087e-05 | 2.9087e-05 | 0.0 | 0.00 Modify | 0.16377 | 0.16377 | 0.16377 | 0.0 | 7.22 Other | | 0.02627 | | | 1.16 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2941 ave 2941 max 2941 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 116012 ave 116012 max 116012 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 116012 Ave neighs/atom = 58.006 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 333.232033273926, Press = -1.23783004011458 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 3.7 | 3.7 | 3.7 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 140000 -2903.7727 -2903.7727 -2991.9511 -2991.9511 341.25967 341.25967 23615.926 23615.926 -868.80771 -868.80771 141000 -2906.1814 -2906.1814 -2990.9079 -2990.9079 327.90032 327.90032 23605.485 23605.485 -543.41372 -543.41372 Loop time of 2.52001 on 1 procs for 1000 steps with 2000 atoms Performance: 34.286 ns/day, 0.700 hours/ns, 396.824 timesteps/s 50.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.2769 | 2.2769 | 2.2769 | 0.0 | 90.35 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.039024 | 0.039024 | 0.039024 | 0.0 | 1.55 Output | 2.8849e-05 | 2.8849e-05 | 2.8849e-05 | 0.0 | 0.00 Modify | 0.12355 | 0.12355 | 0.12355 | 0.0 | 4.90 Other | | 0.0805 | | | 3.19 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2941 ave 2941 max 2941 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 116010 ave 116010 max 116010 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 116010 Ave neighs/atom = 58.005 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 333.204768810164, Press = -1.32676639764281 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 3.7 | 3.7 | 3.7 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 141000 -2906.1814 -2906.1814 -2990.9079 -2990.9079 327.90032 327.90032 23605.485 23605.485 -543.41372 -543.41372 142000 -2905.8509 -2905.8509 -2990.6131 -2990.6131 328.03844 328.03844 23566.191 23566.191 1635.2841 1635.2841 Loop time of 2.26213 on 1 procs for 1000 steps with 2000 atoms Performance: 38.194 ns/day, 0.628 hours/ns, 442.060 timesteps/s 54.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.1092 | 2.1092 | 2.1092 | 0.0 | 93.24 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.01878 | 0.01878 | 0.01878 | 0.0 | 0.83 Output | 2.9087e-05 | 2.9087e-05 | 2.9087e-05 | 0.0 | 0.00 Modify | 0.10371 | 0.10371 | 0.10371 | 0.0 | 4.58 Other | | 0.03042 | | | 1.34 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2941 ave 2941 max 2941 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 116014 ave 116014 max 116014 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 116014 Ave neighs/atom = 58.007 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 333.200229198105, Press = -1.62937478202432 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 3.7 | 3.7 | 3.7 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 142000 -2905.8509 -2905.8509 -2990.6131 -2990.6131 328.03844 328.03844 23566.191 23566.191 1635.2841 1635.2841 143000 -2901.9504 -2901.9504 -2988.2835 -2988.2835 334.11788 334.11788 23557.833 23557.833 2698.6561 2698.6561 Loop time of 1.87788 on 1 procs for 1000 steps with 2000 atoms Performance: 46.009 ns/day, 0.522 hours/ns, 532.515 timesteps/s 66.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.7439 | 1.7439 | 1.7439 | 0.0 | 92.87 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.018739 | 0.018739 | 0.018739 | 0.0 | 1.00 Output | 3.0041e-05 | 3.0041e-05 | 3.0041e-05 | 0.0 | 0.00 Modify | 0.10454 | 0.10454 | 0.10454 | 0.0 | 5.57 Other | | 0.01067 | | | 0.57 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2941 ave 2941 max 2941 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 116024 ave 116024 max 116024 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 116024 Ave neighs/atom = 58.012 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 333.183892348901, Press = -1.05969183818097 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 3.7 | 3.7 | 3.7 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 143000 -2901.9504 -2901.9504 -2988.2835 -2988.2835 334.11788 334.11788 23557.833 23557.833 2698.6561 2698.6561 144000 -2905.8132 -2905.8132 -2991.9739 -2991.9739 333.45078 333.45078 23565.417 23565.417 1505.4328 1505.4328 Loop time of 1.78471 on 1 procs for 1000 steps with 2000 atoms Performance: 48.411 ns/day, 0.496 hours/ns, 560.316 timesteps/s 69.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.6121 | 1.6121 | 1.6121 | 0.0 | 90.33 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.058822 | 0.058822 | 0.058822 | 0.0 | 3.30 Output | 2.9087e-05 | 2.9087e-05 | 2.9087e-05 | 0.0 | 0.00 Modify | 0.10323 | 0.10323 | 0.10323 | 0.0 | 5.78 Other | | 0.01049 | | | 0.59 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2941 ave 2941 max 2941 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 116030 ave 116030 max 116030 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 116030 Ave neighs/atom = 58.015 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 333.203310336768, Press = -0.692389633346869 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 3.7 | 3.7 | 3.7 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 144000 -2905.8132 -2905.8132 -2991.9739 -2991.9739 333.45078 333.45078 23565.417 23565.417 1505.4328 1505.4328 145000 -2902.7226 -2902.7226 -2989.7737 -2989.7737 336.89652 336.89652 23598.642 23598.642 48.241864 48.241864 Loop time of 1.70468 on 1 procs for 1000 steps with 2000 atoms Performance: 50.684 ns/day, 0.474 hours/ns, 586.622 timesteps/s 72.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.5498 | 1.5498 | 1.5498 | 0.0 | 90.92 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.038681 | 0.038681 | 0.038681 | 0.0 | 2.27 Output | 3.0041e-05 | 3.0041e-05 | 3.0041e-05 | 0.0 | 0.00 Modify | 0.084 | 0.084 | 0.084 | 0.0 | 4.93 Other | | 0.03215 | | | 1.89 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2941 ave 2941 max 2941 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 116026 ave 116026 max 116026 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 116026 Ave neighs/atom = 58.013 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 333.211683487124, Press = -0.912096686062683 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 3.7 | 3.7 | 3.7 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 145000 -2902.7226 -2902.7226 -2989.7737 -2989.7737 336.89652 336.89652 23598.642 23598.642 48.241864 48.241864 146000 -2903.7114 -2903.7114 -2990.2342 -2990.2342 334.85199 334.85199 23600.231 23600.231 -147.40215 -147.40215 Loop time of 2.54171 on 1 procs for 1000 steps with 2000 atoms Performance: 33.993 ns/day, 0.706 hours/ns, 393.437 timesteps/s 49.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.349 | 2.349 | 2.349 | 0.0 | 92.42 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.038563 | 0.038563 | 0.038563 | 0.0 | 1.52 Output | 2.9087e-05 | 2.9087e-05 | 2.9087e-05 | 0.0 | 0.00 Modify | 0.14371 | 0.14371 | 0.14371 | 0.0 | 5.65 Other | | 0.01042 | | | 0.41 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2941 ave 2941 max 2941 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 116022 ave 116022 max 116022 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 116022 Ave neighs/atom = 58.011 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 333.211493551286, Press = -1.02160644260458 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 3.7 | 3.7 | 3.7 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 146000 -2903.7114 -2903.7114 -2990.2342 -2990.2342 334.85199 334.85199 23600.231 23600.231 -147.40215 -147.40215 147000 -2905.9236 -2905.9236 -2990.3843 -2990.3843 326.87152 326.87152 23599.118 23599.118 -345.21556 -345.21556 Loop time of 2.36776 on 1 procs for 1000 steps with 2000 atoms Performance: 36.490 ns/day, 0.658 hours/ns, 422.341 timesteps/s 53.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.0716 | 2.0716 | 2.0716 | 0.0 | 87.49 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.058936 | 0.058936 | 0.058936 | 0.0 | 2.49 Output | 0.00011396 | 0.00011396 | 0.00011396 | 0.0 | 0.00 Modify | 0.16361 | 0.16361 | 0.16361 | 0.0 | 6.91 Other | | 0.07346 | | | 3.10 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2941 ave 2941 max 2941 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 116012 ave 116012 max 116012 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 116012 Ave neighs/atom = 58.006 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 333.228742576747, Press = -1.04892457710323 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 3.7 | 3.7 | 3.7 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 147000 -2905.9236 -2905.9236 -2990.3843 -2990.3843 326.87152 326.87152 23599.118 23599.118 -345.21556 -345.21556 148000 -2901.3496 -2901.3496 -2990.4888 -2990.4888 344.97782 344.97782 23591.731 23591.731 610.7382 610.7382 Loop time of 2.52794 on 1 procs for 1000 steps with 2000 atoms Performance: 34.178 ns/day, 0.702 hours/ns, 395.580 timesteps/s 49.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.3344 | 2.3344 | 2.3344 | 0.0 | 92.34 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.038852 | 0.038852 | 0.038852 | 0.0 | 1.54 Output | 2.7895e-05 | 2.7895e-05 | 2.7895e-05 | 0.0 | 0.00 Modify | 0.14427 | 0.14427 | 0.14427 | 0.0 | 5.71 Other | | 0.01041 | | | 0.41 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2941 ave 2941 max 2941 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 116016 ave 116016 max 116016 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 116016 Ave neighs/atom = 58.008 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 333.248503320631, Press = -1.1770306339746 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 3.7 | 3.7 | 3.7 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 148000 -2901.3496 -2901.3496 -2990.4888 -2990.4888 344.97782 344.97782 23591.731 23591.731 610.7382 610.7382 149000 -2903.5453 -2903.5453 -2991.0339 -2991.0339 338.58974 338.58974 23580.457 23580.457 964.15828 964.15828 Loop time of 2.37244 on 1 procs for 1000 steps with 2000 atoms Performance: 36.418 ns/day, 0.659 hours/ns, 421.507 timesteps/s 53.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.1387 | 2.1387 | 2.1387 | 0.0 | 90.15 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.039017 | 0.039017 | 0.039017 | 0.0 | 1.64 Output | 2.8133e-05 | 2.8133e-05 | 2.8133e-05 | 0.0 | 0.00 Modify | 0.18435 | 0.18435 | 0.18435 | 0.0 | 7.77 Other | | 0.01038 | | | 0.44 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2941 ave 2941 max 2941 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 116014 ave 116014 max 116014 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 116014 Ave neighs/atom = 58.007 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 333.252323242992, Press = -0.80959729272364 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 3.7 | 3.7 | 3.7 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 149000 -2903.5453 -2903.5453 -2991.0339 -2991.0339 338.58974 338.58974 23580.457 23580.457 964.15828 964.15828 150000 -2907.3268 -2907.3268 -2992.5424 -2992.5424 329.79308 329.79308 23609.385 23609.385 -790.83784 -790.83784 Loop time of 2.33517 on 1 procs for 1000 steps with 2000 atoms Performance: 36.999 ns/day, 0.649 hours/ns, 428.234 timesteps/s 54.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.133 | 2.133 | 2.133 | 0.0 | 91.34 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.018579 | 0.018579 | 0.018579 | 0.0 | 0.80 Output | 2.7895e-05 | 2.7895e-05 | 2.7895e-05 | 0.0 | 0.00 Modify | 0.1732 | 0.1732 | 0.1732 | 0.0 | 7.42 Other | | 0.01036 | | | 0.44 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2941 ave 2941 max 2941 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 116020 ave 116020 max 116020 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 116020 Ave neighs/atom = 58.01 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 333.263546061702, Press = -0.535260769210164 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 3.7 | 3.7 | 3.7 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 150000 -2907.3268 -2907.3268 -2992.5424 -2992.5424 329.79308 329.79308 23609.385 23609.385 -790.83784 -790.83784 151000 -2905.2802 -2905.2802 -2990.6843 -2990.6843 330.5227 330.5227 23632.385 23632.385 -2139.0451 -2139.0451 Loop time of 2.40987 on 1 procs for 1000 steps with 2000 atoms Performance: 35.852 ns/day, 0.669 hours/ns, 414.959 timesteps/s 52.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.2259 | 2.2259 | 2.2259 | 0.0 | 92.37 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.019172 | 0.019172 | 0.019172 | 0.0 | 0.80 Output | 2.9087e-05 | 2.9087e-05 | 2.9087e-05 | 0.0 | 0.00 Modify | 0.15445 | 0.15445 | 0.15445 | 0.0 | 6.41 Other | | 0.01033 | | | 0.43 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2941 ave 2941 max 2941 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 116006 ave 116006 max 116006 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 116006 Ave neighs/atom = 58.003 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 333.25985730455, Press = -0.825522640351293 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 3.7 | 3.7 | 3.7 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 151000 -2905.2802 -2905.2802 -2990.6843 -2990.6843 330.5227 330.5227 23632.385 23632.385 -2139.0451 -2139.0451 152000 -2905.0293 -2905.0293 -2993.0238 -2993.0238 340.54811 340.54811 23631 23631 -2134.571 -2134.571 Loop time of 2.05689 on 1 procs for 1000 steps with 2000 atoms Performance: 42.005 ns/day, 0.571 hours/ns, 486.171 timesteps/s 61.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.9029 | 1.9029 | 1.9029 | 0.0 | 92.51 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.038837 | 0.038837 | 0.038837 | 0.0 | 1.89 Output | 2.9087e-05 | 2.9087e-05 | 2.9087e-05 | 0.0 | 0.00 Modify | 0.1048 | 0.1048 | 0.1048 | 0.0 | 5.10 Other | | 0.01036 | | | 0.50 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2941 ave 2941 max 2941 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 116010 ave 116010 max 116010 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 116010 Ave neighs/atom = 58.005 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 333.259787837279, Press = -1.4038254636305 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 3.7 | 3.7 | 3.7 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 152000 -2905.0293 -2905.0293 -2993.0238 -2993.0238 340.54811 340.54811 23631 23631 -2134.571 -2134.571 153000 -2905.3214 -2905.3214 -2992.0594 -2992.0594 335.68504 335.68504 23607.835 23607.835 -932.62138 -932.62138 Loop time of 2.004 on 1 procs for 1000 steps with 2000 atoms Performance: 43.114 ns/day, 0.557 hours/ns, 499.001 timesteps/s 61.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.8216 | 1.8216 | 1.8216 | 0.0 | 90.90 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.018715 | 0.018715 | 0.018715 | 0.0 | 0.93 Output | 2.1935e-05 | 2.1935e-05 | 2.1935e-05 | 0.0 | 0.00 Modify | 0.15333 | 0.15333 | 0.15333 | 0.0 | 7.65 Other | | 0.01033 | | | 0.52 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2941 ave 2941 max 2941 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 116014 ave 116014 max 116014 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 116014 Ave neighs/atom = 58.007 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 333.247984298331, Press = -1.84967994780436 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 3.7 | 3.7 | 3.7 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 153000 -2905.3214 -2905.3214 -2992.0594 -2992.0594 335.68504 335.68504 23607.835 23607.835 -932.62138 -932.62138 154000 -2902.6085 -2902.6085 -2989.2376 -2989.2376 335.26331 335.26331 23584.841 23584.841 870.75651 870.75651 Loop time of 2.51435 on 1 procs for 1000 steps with 2000 atoms Performance: 34.363 ns/day, 0.698 hours/ns, 397.718 timesteps/s 49.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.2207 | 2.2207 | 2.2207 | 0.0 | 88.32 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.059812 | 0.059812 | 0.059812 | 0.0 | 2.38 Output | 2.8849e-05 | 2.8849e-05 | 2.8849e-05 | 0.0 | 0.00 Modify | 0.20311 | 0.20311 | 0.20311 | 0.0 | 8.08 Other | | 0.0307 | | | 1.22 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2941 ave 2941 max 2941 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 116020 ave 116020 max 116020 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 116020 Ave neighs/atom = 58.01 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 333.25532162264, Press = -1.28197386890423 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 3.7 | 3.7 | 3.7 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 154000 -2902.6085 -2902.6085 -2989.2376 -2989.2376 335.26331 335.26331 23584.841 23584.841 870.75651 870.75651 155000 -2904.8434 -2904.8434 -2991.582 -2991.582 335.68744 335.68744 23575.529 23575.529 1100.071 1100.071 Loop time of 2.50029 on 1 procs for 1000 steps with 2000 atoms Performance: 34.556 ns/day, 0.695 hours/ns, 399.954 timesteps/s 50.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.3284 | 2.3284 | 2.3284 | 0.0 | 93.13 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.03864 | 0.03864 | 0.03864 | 0.0 | 1.55 Output | 3.0041e-05 | 3.0041e-05 | 3.0041e-05 | 0.0 | 0.00 Modify | 0.123 | 0.123 | 0.123 | 0.0 | 4.92 Other | | 0.01023 | | | 0.41 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2941 ave 2941 max 2941 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 116014 ave 116014 max 116014 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 116014 Ave neighs/atom = 58.007 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 333.255899707866, Press = -1.09066384981497 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 3.7 | 3.7 | 3.7 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 155000 -2904.8434 -2904.8434 -2991.582 -2991.582 335.68744 335.68744 23575.529 23575.529 1100.071 1100.071 156000 -2908.491 -2908.491 -2993.3305 -2993.3305 328.33785 328.33785 23575.42 23575.42 1033.3256 1033.3256 Loop time of 2.12341 on 1 procs for 1000 steps with 2000 atoms Performance: 40.689 ns/day, 0.590 hours/ns, 470.941 timesteps/s 59.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.9299 | 1.9299 | 1.9299 | 0.0 | 90.89 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.059204 | 0.059204 | 0.059204 | 0.0 | 2.79 Output | 3.0041e-05 | 3.0041e-05 | 3.0041e-05 | 0.0 | 0.00 Modify | 0.10374 | 0.10374 | 0.10374 | 0.0 | 4.89 Other | | 0.03049 | | | 1.44 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2941 ave 2941 max 2941 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 116010 ave 116010 max 116010 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 116010 Ave neighs/atom = 58.005 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 333.252544314438, Press = -0.909528427284782 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 3.7 | 3.7 | 3.7 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 156000 -2908.491 -2908.491 -2993.3305 -2993.3305 328.33785 328.33785 23575.42 23575.42 1033.3256 1033.3256 157000 -2904.399 -2904.399 -2988.3147 -2988.3147 324.76236 324.76236 23600.567 23600.567 88.278433 88.278433 Loop time of 2.49008 on 1 procs for 1000 steps with 2000 atoms Performance: 34.698 ns/day, 0.692 hours/ns, 401.594 timesteps/s 50.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.2342 | 2.2342 | 2.2342 | 0.0 | 89.72 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.019056 | 0.019056 | 0.019056 | 0.0 | 0.77 Output | 2.8133e-05 | 2.8133e-05 | 2.8133e-05 | 0.0 | 0.00 Modify | 0.18486 | 0.18486 | 0.18486 | 0.0 | 7.42 Other | | 0.05197 | | | 2.09 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2941 ave 2941 max 2941 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 116010 ave 116010 max 116010 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 116010 Ave neighs/atom = 58.005 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 333.242452731445, Press = -0.948589732038264 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 3.7 | 3.7 | 3.7 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 157000 -2904.399 -2904.399 -2988.3147 -2988.3147 324.76236 324.76236 23600.567 23600.567 88.278433 88.278433 158000 -2909.4799 -2909.4799 -2993.1824 -2993.1824 323.93717 323.93717 23615.901 23615.901 -1701.1004 -1701.1004 Loop time of 2.23519 on 1 procs for 1000 steps with 2000 atoms Performance: 38.654 ns/day, 0.621 hours/ns, 447.388 timesteps/s 56.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.0426 | 2.0426 | 2.0426 | 0.0 | 91.38 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.018522 | 0.018522 | 0.018522 | 0.0 | 0.83 Output | 2.9087e-05 | 2.9087e-05 | 2.9087e-05 | 0.0 | 0.00 Modify | 0.16353 | 0.16353 | 0.16353 | 0.0 | 7.32 Other | | 0.01056 | | | 0.47 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2941 ave 2941 max 2941 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 116028 ave 116028 max 116028 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 116028 Ave neighs/atom = 58.014 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 333.221275713146, Press = -0.781274807163231 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 3.7 | 3.7 | 3.7 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 158000 -2909.4799 -2909.4799 -2993.1824 -2993.1824 323.93717 323.93717 23615.901 23615.901 -1701.1004 -1701.1004 159000 -2904.9509 -2904.9509 -2991.0289 -2991.0289 333.1309 333.1309 23640.984 23640.984 -2526.6634 -2526.6634 Loop time of 2.51655 on 1 procs for 1000 steps with 2000 atoms Performance: 34.333 ns/day, 0.699 hours/ns, 397.369 timesteps/s 49.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.3047 | 2.3047 | 2.3047 | 0.0 | 91.58 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.058593 | 0.058593 | 0.058593 | 0.0 | 2.33 Output | 2.7895e-05 | 2.7895e-05 | 2.7895e-05 | 0.0 | 0.00 Modify | 0.12296 | 0.12296 | 0.12296 | 0.0 | 4.89 Other | | 0.03031 | | | 1.20 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2941 ave 2941 max 2941 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 116016 ave 116016 max 116016 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 116016 Ave neighs/atom = 58.008 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 333.216917391414, Press = -1.14462381970522 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 3.7 | 3.7 | 3.7 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 159000 -2904.9509 -2904.9509 -2991.0289 -2991.0289 333.1309 333.1309 23640.984 23640.984 -2526.6634 -2526.6634 160000 -2903.9249 -2903.9249 -2990.3851 -2990.3851 334.60985 334.60985 23625.522 23625.522 -1699.157 -1699.157 Loop time of 2.51724 on 1 procs for 1000 steps with 2000 atoms Performance: 34.323 ns/day, 0.699 hours/ns, 397.260 timesteps/s 49.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.3242 | 2.3242 | 2.3242 | 0.0 | 92.33 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.038995 | 0.038995 | 0.038995 | 0.0 | 1.55 Output | 2.7895e-05 | 2.7895e-05 | 2.7895e-05 | 0.0 | 0.00 Modify | 0.12354 | 0.12354 | 0.12354 | 0.0 | 4.91 Other | | 0.03053 | | | 1.21 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2941 ave 2941 max 2941 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 116024 ave 116024 max 116024 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 116024 Ave neighs/atom = 58.012 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 333.214863182851, Press = -1.35442054728233 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 3.7 | 3.7 | 3.7 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 160000 -2903.9249 -2903.9249 -2990.3851 -2990.3851 334.60985 334.60985 23625.522 23625.522 -1699.157 -1699.157 161000 -2905.7204 -2905.7204 -2989.6016 -2989.6016 324.62875 324.62875 23590.621 23590.621 422.77791 422.77791 Loop time of 1.81826 on 1 procs for 1000 steps with 2000 atoms Performance: 47.518 ns/day, 0.505 hours/ns, 549.976 timesteps/s 69.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.6852 | 1.6852 | 1.6852 | 0.0 | 92.68 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.018656 | 0.018656 | 0.018656 | 0.0 | 1.03 Output | 2.2888e-05 | 2.2888e-05 | 2.2888e-05 | 0.0 | 0.00 Modify | 0.10348 | 0.10348 | 0.10348 | 0.0 | 5.69 Other | | 0.0109 | | | 0.60 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2941 ave 2941 max 2941 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 116014 ave 116014 max 116014 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 116014 Ave neighs/atom = 58.007 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 333.225028470087, Press = -1.55248678574246 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 3.7 | 3.7 | 3.7 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 161000 -2905.7204 -2905.7204 -2989.6016 -2989.6016 324.62875 324.62875 23590.621 23590.621 422.77791 422.77791 162000 -2901.038 -2901.038 -2990.6081 -2990.6081 346.64544 346.64544 23578.555 23578.555 1409.4199 1409.4199 Loop time of 2.25119 on 1 procs for 1000 steps with 2000 atoms Performance: 38.380 ns/day, 0.625 hours/ns, 444.210 timesteps/s 56.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.9969 | 1.9969 | 1.9969 | 0.0 | 88.70 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.059171 | 0.059171 | 0.059171 | 0.0 | 2.63 Output | 3.0994e-05 | 3.0994e-05 | 3.0994e-05 | 0.0 | 0.00 Modify | 0.16465 | 0.16465 | 0.16465 | 0.0 | 7.31 Other | | 0.03046 | | | 1.35 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2941 ave 2941 max 2941 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 116028 ave 116028 max 116028 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 116028 Ave neighs/atom = 58.014 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 333.23364115525, Press = -1.23387083629706 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 3.7 | 3.7 | 3.7 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 162000 -2901.038 -2901.038 -2990.6081 -2990.6081 346.64544 346.64544 23578.555 23578.555 1409.4199 1409.4199 163000 -2906.4571 -2906.4571 -2991.8504 -2991.8504 330.48097 330.48097 23574.394 23574.394 1200.6108 1200.6108 Loop time of 2.43983 on 1 procs for 1000 steps with 2000 atoms Performance: 35.412 ns/day, 0.678 hours/ns, 409.864 timesteps/s 51.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.1257 | 2.1257 | 2.1257 | 0.0 | 87.12 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.059046 | 0.059046 | 0.059046 | 0.0 | 2.42 Output | 3.0041e-05 | 3.0041e-05 | 3.0041e-05 | 0.0 | 0.00 Modify | 0.23446 | 0.23446 | 0.23446 | 0.0 | 9.61 Other | | 0.02062 | | | 0.85 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2941 ave 2941 max 2941 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 116010 ave 116010 max 116010 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 116010 Ave neighs/atom = 58.005 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 333.236463384022, Press = -0.936295824446612 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 3.7 | 3.7 | 3.7 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 163000 -2906.4571 -2906.4571 -2991.8504 -2991.8504 330.48097 330.48097 23574.394 23574.394 1200.6108 1200.6108 164000 -2904.1303 -2904.1303 -2992.6291 -2992.6291 342.49958 342.49958 23581.506 23581.506 603.48051 603.48051 Loop time of 2.54634 on 1 procs for 1000 steps with 2000 atoms Performance: 33.931 ns/day, 0.707 hours/ns, 392.720 timesteps/s 50.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.2897 | 2.2897 | 2.2897 | 0.0 | 89.92 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.059238 | 0.059238 | 0.059238 | 0.0 | 2.33 Output | 2.2888e-05 | 2.2888e-05 | 2.2888e-05 | 0.0 | 0.00 Modify | 0.18634 | 0.18634 | 0.18634 | 0.0 | 7.32 Other | | 0.01101 | | | 0.43 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2941 ave 2941 max 2941 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 116022 ave 116022 max 116022 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 116022 Ave neighs/atom = 58.011 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 333.225683635603, Press = -1.00024960150574 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 3.7 | 3.7 | 3.7 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 164000 -2904.1303 -2904.1303 -2992.6291 -2992.6291 342.49958 342.49958 23581.506 23581.506 603.48051 603.48051 165000 -2904.2505 -2904.2505 -2991.4959 -2991.4959 337.64848 337.64848 23611.128 23611.128 -929.60961 -929.60961 Loop time of 1.45838 on 1 procs for 1000 steps with 2000 atoms Performance: 59.244 ns/day, 0.405 hours/ns, 685.692 timesteps/s 87.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.3244 | 1.3244 | 1.3244 | 0.0 | 90.82 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.019115 | 0.019115 | 0.019115 | 0.0 | 1.31 Output | 2.3127e-05 | 2.3127e-05 | 2.3127e-05 | 0.0 | 0.00 Modify | 0.10431 | 0.10431 | 0.10431 | 0.0 | 7.15 Other | | 0.01049 | | | 0.72 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2941 ave 2941 max 2941 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 116026 ave 116026 max 116026 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 116026 Ave neighs/atom = 58.013 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 333.208811976129, Press = -0.682209293026444 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 3.7 | 3.7 | 3.7 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 165000 -2904.2505 -2904.2505 -2991.4959 -2991.4959 337.64848 337.64848 23611.128 23611.128 -929.60961 -929.60961 166000 -2909.7912 -2909.7912 -2991.6385 -2991.6385 316.75776 316.75776 23642.849 23642.849 -2719.715 -2719.715 Loop time of 2.49395 on 1 procs for 1000 steps with 2000 atoms Performance: 34.644 ns/day, 0.693 hours/ns, 400.970 timesteps/s 49.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.2689 | 2.2689 | 2.2689 | 0.0 | 90.98 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.038656 | 0.038656 | 0.038656 | 0.0 | 1.55 Output | 2.9087e-05 | 2.9087e-05 | 2.9087e-05 | 0.0 | 0.00 Modify | 0.17598 | 0.17598 | 0.17598 | 0.0 | 7.06 Other | | 0.01034 | | | 0.41 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2941 ave 2941 max 2941 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 116022 ave 116022 max 116022 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 116022 Ave neighs/atom = 58.011 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 333.198800544019, Press = -0.89695909583215 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 3.7 | 3.7 | 3.7 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 166000 -2909.7912 -2909.7912 -2991.6385 -2991.6385 316.75776 316.75776 23642.849 23642.849 -2719.715 -2719.715 167000 -2903.3908 -2903.3908 -2990.1452 -2990.1452 335.74855 335.74855 23645.462 23645.462 -2766.8255 -2766.8255 Loop time of 2.22883 on 1 procs for 1000 steps with 2000 atoms Performance: 38.765 ns/day, 0.619 hours/ns, 448.667 timesteps/s 57.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.0947 | 2.0947 | 2.0947 | 0.0 | 93.98 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.038819 | 0.038819 | 0.038819 | 0.0 | 1.74 Output | 3.0041e-05 | 3.0041e-05 | 3.0041e-05 | 0.0 | 0.00 Modify | 0.084477 | 0.084477 | 0.084477 | 0.0 | 3.79 Other | | 0.01084 | | | 0.49 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2941 ave 2941 max 2941 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 116012 ave 116012 max 116012 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 116012 Ave neighs/atom = 58.006 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 333.185662522139, Press = -1.43772022640532 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 3.7 | 3.7 | 3.7 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 167000 -2903.3908 -2903.3908 -2990.1452 -2990.1452 335.74855 335.74855 23645.462 23645.462 -2766.8255 -2766.8255 168000 -2908.0101 -2908.0101 -2992.7764 -2992.7764 328.05459 328.05459 23595.991 23595.991 -320.24076 -320.24076 Loop time of 1.93148 on 1 procs for 1000 steps with 2000 atoms Performance: 44.733 ns/day, 0.537 hours/ns, 517.738 timesteps/s 64.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.7849 | 1.7849 | 1.7849 | 0.0 | 92.41 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.038893 | 0.038893 | 0.038893 | 0.0 | 2.01 Output | 2.8849e-05 | 2.8849e-05 | 2.8849e-05 | 0.0 | 0.00 Modify | 0.097357 | 0.097357 | 0.097357 | 0.0 | 5.04 Other | | 0.01032 | | | 0.53 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2941 ave 2941 max 2941 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 116018 ave 116018 max 116018 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 116018 Ave neighs/atom = 58.009 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 333.170165758053, Press = -1.37683011509803 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 3.7 | 3.7 | 3.7 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 168000 -2908.0101 -2908.0101 -2992.7764 -2992.7764 328.05459 328.05459 23595.991 23595.991 -320.24076 -320.24076 169000 -2901.9759 -2901.9759 -2989.448 -2989.448 338.52627 338.52627 23583.546 23583.546 1095.9066 1095.9066 Loop time of 1.92272 on 1 procs for 1000 steps with 2000 atoms Performance: 44.936 ns/day, 0.534 hours/ns, 520.097 timesteps/s 65.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.7708 | 1.7708 | 1.7708 | 0.0 | 92.10 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.018735 | 0.018735 | 0.018735 | 0.0 | 0.97 Output | 2.8133e-05 | 2.8133e-05 | 2.8133e-05 | 0.0 | 0.00 Modify | 0.12309 | 0.12309 | 0.12309 | 0.0 | 6.40 Other | | 0.01004 | | | 0.52 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2941 ave 2941 max 2941 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 116016 ave 116016 max 116016 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 116016 Ave neighs/atom = 58.008 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 333.174425796361, Press = -1.15859193209569 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 3.7 | 3.7 | 3.7 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 169000 -2901.9759 -2901.9759 -2989.448 -2989.448 338.52627 338.52627 23583.546 23583.546 1095.9066 1095.9066 170000 -2905.1094 -2905.1094 -2991.8747 -2991.8747 335.79072 335.79072 23561.564 23561.564 2014.0349 2014.0349 Loop time of 1.89612 on 1 procs for 1000 steps with 2000 atoms Performance: 45.567 ns/day, 0.527 hours/ns, 527.393 timesteps/s 67.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.681 | 1.681 | 1.681 | 0.0 | 88.66 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.038901 | 0.038901 | 0.038901 | 0.0 | 2.05 Output | 2.8133e-05 | 2.8133e-05 | 2.8133e-05 | 0.0 | 0.00 Modify | 0.14552 | 0.14552 | 0.14552 | 0.0 | 7.67 Other | | 0.03063 | | | 1.62 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2941 ave 2941 max 2941 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 116022 ave 116022 max 116022 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 116022 Ave neighs/atom = 58.011 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 333.17615150192, Press = -1.02479664919285 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 3.7 | 3.7 | 3.7 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 170000 -2905.1094 -2905.1094 -2991.8747 -2991.8747 335.79072 335.79072 23561.564 23561.564 2014.0349 2014.0349 171000 -2906.2957 -2906.2957 -2991.4422 -2991.4422 329.52543 329.52543 23549.635 23549.635 2280.149 2280.149 Loop time of 2.14134 on 1 procs for 1000 steps with 2000 atoms Performance: 40.349 ns/day, 0.595 hours/ns, 466.997 timesteps/s 58.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.9077 | 1.9077 | 1.9077 | 0.0 | 89.09 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.01859 | 0.01859 | 0.01859 | 0.0 | 0.87 Output | 2.1935e-05 | 2.1935e-05 | 2.1935e-05 | 0.0 | 0.00 Modify | 0.14468 | 0.14468 | 0.14468 | 0.0 | 6.76 Other | | 0.07035 | | | 3.29 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2941 ave 2941 max 2941 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 116016 ave 116016 max 116016 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 116016 Ave neighs/atom = 58.008 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 333.196111480996, Press = -0.576827858677188 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 3.7 | 3.7 | 3.7 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 171000 -2906.2957 -2906.2957 -2991.4422 -2991.4422 329.52543 329.52543 23549.635 23549.635 2280.149 2280.149 172000 -2902.1596 -2902.1596 -2989.3435 -2989.3435 337.41077 337.41077 23581.745 23581.745 1106.5833 1106.5833 Loop time of 2.11467 on 1 procs for 1000 steps with 2000 atoms Performance: 40.857 ns/day, 0.587 hours/ns, 472.886 timesteps/s 57.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.8235 | 1.8235 | 1.8235 | 0.0 | 86.23 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.098921 | 0.098921 | 0.098921 | 0.0 | 4.68 Output | 2.9087e-05 | 2.9087e-05 | 2.9087e-05 | 0.0 | 0.00 Modify | 0.16191 | 0.16191 | 0.16191 | 0.0 | 7.66 Other | | 0.03029 | | | 1.43 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2941 ave 2941 max 2941 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 116024 ave 116024 max 116024 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 116024 Ave neighs/atom = 58.012 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 333.196488642046, Press = -0.515342840433691 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 3.7 | 3.7 | 3.7 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 172000 -2902.1596 -2902.1596 -2989.3435 -2989.3435 337.41077 337.41077 23581.745 23581.745 1106.5833 1106.5833 173000 -2906.3979 -2906.3979 -2991.4179 -2991.4179 329.0361 329.0361 23597.48 23597.48 -271.56058 -271.56058 Loop time of 2.00381 on 1 procs for 1000 steps with 2000 atoms Performance: 43.118 ns/day, 0.557 hours/ns, 499.050 timesteps/s 63.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.8494 | 1.8494 | 1.8494 | 0.0 | 92.29 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.039097 | 0.039097 | 0.039097 | 0.0 | 1.95 Output | 2.8133e-05 | 2.8133e-05 | 2.8133e-05 | 0.0 | 0.00 Modify | 0.10455 | 0.10455 | 0.10455 | 0.0 | 5.22 Other | | 0.01078 | | | 0.54 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2941 ave 2941 max 2941 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 116014 ave 116014 max 116014 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 116014 Ave neighs/atom = 58.007 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 333.212463740138, Press = -0.578971250655072 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 3.7 | 3.7 | 3.7 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 173000 -2906.3979 -2906.3979 -2991.4179 -2991.4179 329.0361 329.0361 23597.48 23597.48 -271.56058 -271.56058 174000 -2902.4965 -2902.4965 -2991.917 -2991.917 346.06655 346.06655 23623.091 23623.091 -1407.6641 -1407.6641 Loop time of 2.01578 on 1 procs for 1000 steps with 2000 atoms Performance: 42.862 ns/day, 0.560 hours/ns, 496.087 timesteps/s 62.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.8231 | 1.8231 | 1.8231 | 0.0 | 90.44 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.01905 | 0.01905 | 0.01905 | 0.0 | 0.95 Output | 2.2173e-05 | 2.2173e-05 | 2.2173e-05 | 0.0 | 0.00 Modify | 0.14335 | 0.14335 | 0.14335 | 0.0 | 7.11 Other | | 0.03028 | | | 1.50 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2941 ave 2941 max 2941 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 116010 ave 116010 max 116010 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 116010 Ave neighs/atom = 58.005 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 333.227193994504, Press = -0.808346777876379 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 3.7 | 3.7 | 3.7 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 174000 -2902.4965 -2902.4965 -2991.917 -2991.917 346.06655 346.06655 23623.091 23623.091 -1407.6641 -1407.6641 175000 -2903.5491 -2903.5491 -2990.3862 -2990.3862 336.06872 336.06872 23615.584 23615.584 -947.50197 -947.50197 Loop time of 2.13267 on 1 procs for 1000 steps with 2000 atoms Performance: 40.513 ns/day, 0.592 hours/ns, 468.895 timesteps/s 58.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.8808 | 1.8808 | 1.8808 | 0.0 | 88.19 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.058689 | 0.058689 | 0.058689 | 0.0 | 2.75 Output | 2.3127e-05 | 2.3127e-05 | 2.3127e-05 | 0.0 | 0.00 Modify | 0.18281 | 0.18281 | 0.18281 | 0.0 | 8.57 Other | | 0.01034 | | | 0.48 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2941 ave 2941 max 2941 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 116004 ave 116004 max 116004 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 116004 Ave neighs/atom = 58.002 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 333.222174154468, Press = -0.960384757712897 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 3.7 | 3.7 | 3.7 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 175000 -2903.5491 -2903.5491 -2990.3862 -2990.3862 336.06872 336.06872 23615.584 23615.584 -947.50197 -947.50197 176000 -2908.5359 -2908.5359 -2993.003 -2993.003 326.89642 326.89642 23604.485 23604.485 -757.02498 -757.02498 Loop time of 1.9914 on 1 procs for 1000 steps with 2000 atoms Performance: 43.387 ns/day, 0.553 hours/ns, 502.160 timesteps/s 63.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.7982 | 1.7982 | 1.7982 | 0.0 | 90.30 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.038659 | 0.038659 | 0.038659 | 0.0 | 1.94 Output | 2.2888e-05 | 2.2888e-05 | 2.2888e-05 | 0.0 | 0.00 Modify | 0.14396 | 0.14396 | 0.14396 | 0.0 | 7.23 Other | | 0.01053 | | | 0.53 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2941 ave 2941 max 2941 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 116014 ave 116014 max 116014 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 116014 Ave neighs/atom = 58.007 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 333.220409555283, Press = -1.11129605248673 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 3.7 | 3.7 | 3.7 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 176000 -2908.5359 -2908.5359 -2993.003 -2993.003 326.89642 326.89642 23604.485 23604.485 -757.02498 -757.02498 177000 -2904.7457 -2904.7457 -2992.8584 -2992.8584 341.0053 341.0053 23593.678 23593.678 15.529255 15.529255 Loop time of 2.07275 on 1 procs for 1000 steps with 2000 atoms Performance: 41.684 ns/day, 0.576 hours/ns, 482.450 timesteps/s 61.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.8182 | 1.8182 | 1.8182 | 0.0 | 87.72 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.018971 | 0.018971 | 0.018971 | 0.0 | 0.92 Output | 0.00015998 | 0.00015998 | 0.00015998 | 0.0 | 0.01 Modify | 0.2251 | 0.2251 | 0.2251 | 0.0 | 10.86 Other | | 0.01033 | | | 0.50 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2941 ave 2941 max 2941 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 116018 ave 116018 max 116018 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 116018 Ave neighs/atom = 58.009 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 333.225367256494, Press = -1.39553202318889 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 3.7 | 3.7 | 3.7 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 177000 -2904.7457 -2904.7457 -2992.8584 -2992.8584 341.0053 341.0053 23593.678 23593.678 15.529255 15.529255 178000 -2903.0691 -2903.0691 -2991.9669 -2991.9669 344.04355 344.04355 23545.44 23545.44 2841.2141 2841.2141 Loop time of 2.50768 on 1 procs for 1000 steps with 2000 atoms Performance: 34.454 ns/day, 0.697 hours/ns, 398.775 timesteps/s 49.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.2139 | 2.2139 | 2.2139 | 0.0 | 88.28 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.058698 | 0.058698 | 0.058698 | 0.0 | 2.34 Output | 2.7895e-05 | 2.7895e-05 | 2.7895e-05 | 0.0 | 0.00 Modify | 0.22476 | 0.22476 | 0.22476 | 0.0 | 8.96 Other | | 0.01033 | | | 0.41 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2941 ave 2941 max 2941 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 116012 ave 116012 max 116012 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 116012 Ave neighs/atom = 58.006 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 333.226049576004, Press = -1.17648996986968 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 3.7 | 3.7 | 3.7 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 178000 -2903.0691 -2903.0691 -2991.9669 -2991.9669 344.04355 344.04355 23545.44 23545.44 2841.2141 2841.2141 179000 -2906.8495 -2906.8495 -2991.9856 -2991.9856 329.48573 329.48573 23563.043 23563.043 1731.8748 1731.8748 Loop time of 2.26929 on 1 procs for 1000 steps with 2000 atoms Performance: 38.074 ns/day, 0.630 hours/ns, 440.667 timesteps/s 55.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.0751 | 2.0751 | 2.0751 | 0.0 | 91.44 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.01925 | 0.01925 | 0.01925 | 0.0 | 0.85 Output | 2.9802e-05 | 2.9802e-05 | 2.9802e-05 | 0.0 | 0.00 Modify | 0.14415 | 0.14415 | 0.14415 | 0.0 | 6.35 Other | | 0.03079 | | | 1.36 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2941 ave 2941 max 2941 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 116012 ave 116012 max 116012 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 116012 Ave neighs/atom = 58.006 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 333.228057232884, Press = -0.74333762731288 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 3.7 | 3.7 | 3.7 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 179000 -2906.8495 -2906.8495 -2991.9856 -2991.9856 329.48573 329.48573 23563.043 23563.043 1731.8748 1731.8748 180000 -2904.9319 -2904.9319 -2990.2338 -2990.2338 330.12718 330.12718 23587.522 23587.522 515.34216 515.34216 Loop time of 1.76286 on 1 procs for 1000 steps with 2000 atoms Performance: 49.011 ns/day, 0.490 hours/ns, 567.259 timesteps/s 74.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.5465 | 1.5465 | 1.5465 | 0.0 | 87.73 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.019612 | 0.019612 | 0.019612 | 0.0 | 1.11 Output | 2.2888e-05 | 2.2888e-05 | 2.2888e-05 | 0.0 | 0.00 Modify | 0.1658 | 0.1658 | 0.1658 | 0.0 | 9.41 Other | | 0.03094 | | | 1.76 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2941 ave 2941 max 2941 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 116020 ave 116020 max 116020 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 116020 Ave neighs/atom = 58.01 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 333.225028478954, Press = -0.727929906827616 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 3.7 | 3.7 | 3.7 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 180000 -2904.9319 -2904.9319 -2990.2338 -2990.2338 330.12718 330.12718 23587.522 23587.522 515.34216 515.34216 181000 -2906.5948 -2906.5948 -2992.851 -2992.851 333.82037 333.82037 23600.021 23600.021 -409.9694 -409.9694 Loop time of 1.8571 on 1 procs for 1000 steps with 2000 atoms Performance: 46.524 ns/day, 0.516 hours/ns, 538.473 timesteps/s 67.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.6834 | 1.6834 | 1.6834 | 0.0 | 90.65 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.018506 | 0.018506 | 0.018506 | 0.0 | 1.00 Output | 4.5061e-05 | 4.5061e-05 | 4.5061e-05 | 0.0 | 0.00 Modify | 0.14483 | 0.14483 | 0.14483 | 0.0 | 7.80 Other | | 0.01028 | | | 0.55 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2941 ave 2941 max 2941 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 116012 ave 116012 max 116012 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 116012 Ave neighs/atom = 58.006 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 333.205329588711, Press = -0.715801409531713 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 3.7 | 3.7 | 3.7 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 181000 -2906.5948 -2906.5948 -2992.851 -2992.851 333.82037 333.82037 23600.021 23600.021 -409.9694 -409.9694 182000 -2905.4291 -2905.4291 -2992.2594 -2992.2594 336.04218 336.04218 23630.764 23630.764 -2235.6876 -2235.6876 Loop time of 1.54329 on 1 procs for 1000 steps with 2000 atoms Performance: 55.984 ns/day, 0.429 hours/ns, 647.964 timesteps/s 80.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.4115 | 1.4115 | 1.4115 | 0.0 | 91.46 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.018593 | 0.018593 | 0.018593 | 0.0 | 1.20 Output | 3.0041e-05 | 3.0041e-05 | 3.0041e-05 | 0.0 | 0.00 Modify | 0.10293 | 0.10293 | 0.10293 | 0.0 | 6.67 Other | | 0.01021 | | | 0.66 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2941 ave 2941 max 2941 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 116010 ave 116010 max 116010 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 116010 Ave neighs/atom = 58.005 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 333.20878850938, Press = -0.482023744531282 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 3.7 | 3.7 | 3.7 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 182000 -2905.4291 -2905.4291 -2992.2594 -2992.2594 336.04218 336.04218 23630.764 23630.764 -2235.6876 -2235.6876 183000 -2903.6817 -2903.6817 -2988.8967 -2988.8967 329.79058 329.79058 23685.437 23685.437 -5037.2446 -5037.2446 Loop time of 1.82238 on 1 procs for 1000 steps with 2000 atoms Performance: 47.411 ns/day, 0.506 hours/ns, 548.733 timesteps/s 68.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.644 | 1.644 | 1.644 | 0.0 | 90.21 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.039147 | 0.039147 | 0.039147 | 0.0 | 2.15 Output | 3.3855e-05 | 3.3855e-05 | 3.3855e-05 | 0.0 | 0.00 Modify | 0.1086 | 0.1086 | 0.1086 | 0.0 | 5.96 Other | | 0.03058 | | | 1.68 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2941 ave 2941 max 2941 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 116018 ave 116018 max 116018 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 116018 Ave neighs/atom = 58.009 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 333.199262876686, Press = -0.790570965916165 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 3.7 | 3.7 | 3.7 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 183000 -2903.6817 -2903.6817 -2988.8967 -2988.8967 329.79058 329.79058 23685.437 23685.437 -5037.2446 -5037.2446 184000 -2911.5566 -2911.5566 -2994.6716 -2994.6716 321.66364 321.66364 23588.554 23588.554 -47.668489 -47.668489 Loop time of 1.98696 on 1 procs for 1000 steps with 2000 atoms Performance: 43.484 ns/day, 0.552 hours/ns, 503.282 timesteps/s 63.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.813 | 1.813 | 1.813 | 0.0 | 91.24 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.039004 | 0.039004 | 0.039004 | 0.0 | 1.96 Output | 3.0041e-05 | 3.0041e-05 | 3.0041e-05 | 0.0 | 0.00 Modify | 0.12461 | 0.12461 | 0.12461 | 0.0 | 6.27 Other | | 0.01034 | | | 0.52 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2941 ave 2941 max 2941 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 116014 ave 116014 max 116014 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 116014 Ave neighs/atom = 58.007 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 333.185380311351, Press = -1.04007891235784 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 3.7 | 3.7 | 3.7 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 184000 -2911.5566 -2911.5566 -2994.6716 -2994.6716 321.66364 321.66364 23588.554 23588.554 -47.668489 -47.668489 185000 -2903.976 -2903.976 -2991.3906 -2991.3906 338.30369 338.30369 23587.438 23587.438 565.42965 565.42965 Loop time of 1.96919 on 1 procs for 1000 steps with 2000 atoms Performance: 43.876 ns/day, 0.547 hours/ns, 507.824 timesteps/s 65.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.8142 | 1.8142 | 1.8142 | 0.0 | 92.13 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.039364 | 0.039364 | 0.039364 | 0.0 | 2.00 Output | 2.8849e-05 | 2.8849e-05 | 2.8849e-05 | 0.0 | 0.00 Modify | 0.084953 | 0.084953 | 0.084953 | 0.0 | 4.31 Other | | 0.03065 | | | 1.56 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2941 ave 2941 max 2941 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 116018 ave 116018 max 116018 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 116018 Ave neighs/atom = 58.009 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 333.182745044842, Press = -0.917860303734712 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 3.7 | 3.7 | 3.7 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 185000 -2903.976 -2903.976 -2991.3906 -2991.3906 338.30369 338.30369 23587.438 23587.438 565.42965 565.42965 186000 -2900.3576 -2900.3576 -2988.6801 -2988.6801 341.81708 341.81708 23588.593 23588.593 943.0133 943.0133 Loop time of 2.03435 on 1 procs for 1000 steps with 2000 atoms Performance: 42.471 ns/day, 0.565 hours/ns, 491.557 timesteps/s 62.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.8599 | 1.8599 | 1.8599 | 0.0 | 91.43 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.018989 | 0.018989 | 0.018989 | 0.0 | 0.93 Output | 3.0041e-05 | 3.0041e-05 | 3.0041e-05 | 0.0 | 0.00 Modify | 0.14476 | 0.14476 | 0.14476 | 0.0 | 7.12 Other | | 0.01065 | | | 0.52 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2941 ave 2941 max 2941 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 116008 ave 116008 max 116008 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 116008 Ave neighs/atom = 58.004 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 333.190031005433, Press = -0.723863295911052 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 3.7 | 3.7 | 3.7 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 186000 -2900.3576 -2900.3576 -2988.6801 -2988.6801 341.81708 341.81708 23588.593 23588.593 943.0133 943.0133 187000 -2906.5028 -2906.5028 -2992.3284 -2992.3284 332.1539 332.1539 23588.333 23588.333 248.90555 248.90555 Loop time of 2.08025 on 1 procs for 1000 steps with 2000 atoms Performance: 41.534 ns/day, 0.578 hours/ns, 480.712 timesteps/s 60.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.9667 | 1.9667 | 1.9667 | 0.0 | 94.54 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.019364 | 0.019364 | 0.019364 | 0.0 | 0.93 Output | 5.7936e-05 | 5.7936e-05 | 5.7936e-05 | 0.0 | 0.00 Modify | 0.083802 | 0.083802 | 0.083802 | 0.0 | 4.03 Other | | 0.01035 | | | 0.50 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2941 ave 2941 max 2941 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 116028 ave 116028 max 116028 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 116028 Ave neighs/atom = 58.014 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 333.201637747524, Press = -0.467217601599338 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 3.7 | 3.7 | 3.7 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 187000 -2906.5028 -2906.5028 -2992.3284 -2992.3284 332.1539 332.1539 23588.333 23588.333 248.90555 248.90555 188000 -2905.0812 -2905.0812 -2991.7967 -2991.7967 335.59767 335.59767 23606.224 23606.224 -651.33561 -651.33561 Loop time of 1.44459 on 1 procs for 1000 steps with 2000 atoms Performance: 59.809 ns/day, 0.401 hours/ns, 692.237 timesteps/s 87.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.3301 | 1.3301 | 1.3301 | 0.0 | 92.07 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.019081 | 0.019081 | 0.019081 | 0.0 | 1.32 Output | 2.9087e-05 | 2.9087e-05 | 2.9087e-05 | 0.0 | 0.00 Modify | 0.084681 | 0.084681 | 0.084681 | 0.0 | 5.86 Other | | 0.01073 | | | 0.74 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2941 ave 2941 max 2941 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 116006 ave 116006 max 116006 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 116006 Ave neighs/atom = 58.003 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 333.2134640995, Press = -0.530326724912865 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 3.7 | 3.7 | 3.7 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 188000 -2905.0812 -2905.0812 -2991.7967 -2991.7967 335.59767 335.59767 23606.224 23606.224 -651.33561 -651.33561 189000 -2905.2911 -2905.2911 -2991.2095 -2991.2095 332.51316 332.51316 23622.422 23622.422 -1543.3021 -1543.3021 Loop time of 1.55981 on 1 procs for 1000 steps with 2000 atoms Performance: 55.391 ns/day, 0.433 hours/ns, 641.104 timesteps/s 78.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.4475 | 1.4475 | 1.4475 | 0.0 | 92.80 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.019211 | 0.019211 | 0.019211 | 0.0 | 1.23 Output | 2.9087e-05 | 2.9087e-05 | 2.9087e-05 | 0.0 | 0.00 Modify | 0.082824 | 0.082824 | 0.082824 | 0.0 | 5.31 Other | | 0.01023 | | | 0.66 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2941 ave 2941 max 2941 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 116016 ave 116016 max 116016 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 116016 Ave neighs/atom = 58.008 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 333.221206817625, Press = -0.64218118453064 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 3.7 | 3.7 | 3.7 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 189000 -2905.2911 -2905.2911 -2991.2095 -2991.2095 332.51316 332.51316 23622.422 23622.422 -1543.3021 -1543.3021 190000 -2905.9718 -2905.9718 -2990.5808 -2990.5808 327.44549 327.44549 23615.453 23615.453 -998.22927 -998.22927 Loop time of 2.15967 on 1 procs for 1000 steps with 2000 atoms Performance: 40.006 ns/day, 0.600 hours/ns, 463.033 timesteps/s 58.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.0052 | 2.0052 | 2.0052 | 0.0 | 92.85 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.039446 | 0.039446 | 0.039446 | 0.0 | 1.83 Output | 2.9087e-05 | 2.9087e-05 | 2.9087e-05 | 0.0 | 0.00 Modify | 0.084325 | 0.084325 | 0.084325 | 0.0 | 3.90 Other | | 0.03072 | | | 1.42 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2941 ave 2941 max 2941 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 116008 ave 116008 max 116008 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 116008 Ave neighs/atom = 58.004 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 333.211767982433, Press = -1.05945617923425 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 3.7 | 3.7 | 3.7 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 190000 -2905.9718 -2905.9718 -2990.5808 -2990.5808 327.44549 327.44549 23615.453 23615.453 -998.22927 -998.22927 191000 -2909.1893 -2909.1893 -2992.3207 -2992.3207 321.72702 321.72702 23594.336 23594.336 -338.55177 -338.55177 Loop time of 2.43084 on 1 procs for 1000 steps with 2000 atoms Performance: 35.543 ns/day, 0.675 hours/ns, 411.380 timesteps/s 51.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.2063 | 2.2063 | 2.2063 | 0.0 | 90.76 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.019091 | 0.019091 | 0.019091 | 0.0 | 0.79 Output | 2.9087e-05 | 2.9087e-05 | 2.9087e-05 | 0.0 | 0.00 Modify | 0.1948 | 0.1948 | 0.1948 | 0.0 | 8.01 Other | | 0.01062 | | | 0.44 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2941 ave 2941 max 2941 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 116020 ave 116020 max 116020 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 116020 Ave neighs/atom = 58.01 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 333.20280896501, Press = -1.23384310168007 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 3.7 | 3.7 | 3.7 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 191000 -2909.1893 -2909.1893 -2992.3207 -2992.3207 321.72702 321.72702 23594.336 23594.336 -338.55177 -338.55177 192000 -2902.9778 -2902.9778 -2987.1146 -2987.1146 325.61819 325.61819 23541.698 23541.698 3587.9461 3587.9461 Loop time of 1.36307 on 1 procs for 1000 steps with 2000 atoms Performance: 63.386 ns/day, 0.379 hours/ns, 733.637 timesteps/s 93.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.2464 | 1.2464 | 1.2464 | 0.0 | 91.44 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.019265 | 0.019265 | 0.019265 | 0.0 | 1.41 Output | 6.9141e-05 | 6.9141e-05 | 6.9141e-05 | 0.0 | 0.01 Modify | 0.086853 | 0.086853 | 0.086853 | 0.0 | 6.37 Other | | 0.01044 | | | 0.77 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2941 ave 2941 max 2941 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 116008 ave 116008 max 116008 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 116008 Ave neighs/atom = 58.004 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 333.193376127818, Press = -1.47180266136825 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 3.7 | 3.7 | 3.7 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 192000 -2902.9778 -2902.9778 -2987.1146 -2987.1146 325.61819 325.61819 23541.698 23541.698 3587.9461 3587.9461 193000 -2905.5557 -2905.5557 -2994.0682 -2994.0682 342.55281 342.55281 23547.566 23547.566 2279.2884 2279.2884 Loop time of 1.38002 on 1 procs for 1000 steps with 2000 atoms Performance: 62.608 ns/day, 0.383 hours/ns, 724.629 timesteps/s 92.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.2632 | 1.2632 | 1.2632 | 0.0 | 91.53 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.018934 | 0.018934 | 0.018934 | 0.0 | 1.37 Output | 2.9087e-05 | 2.9087e-05 | 2.9087e-05 | 0.0 | 0.00 Modify | 0.087444 | 0.087444 | 0.087444 | 0.0 | 6.34 Other | | 0.01043 | | | 0.76 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2941 ave 2941 max 2941 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 116028 ave 116028 max 116028 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 116028 Ave neighs/atom = 58.014 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 333.181164952238, Press = -0.745609647122333 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 3.7 | 3.7 | 3.7 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 193000 -2905.5557 -2905.5557 -2994.0682 -2994.0682 342.55281 342.55281 23547.566 23547.566 2279.2884 2279.2884 194000 -2905.7981 -2905.7981 -2990.8912 -2990.8912 329.31903 329.31903 23565.826 23565.826 1627.7788 1627.7788 Loop time of 2.46324 on 1 procs for 1000 steps with 2000 atoms Performance: 35.076 ns/day, 0.684 hours/ns, 405.969 timesteps/s 49.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.2714 | 2.2714 | 2.2714 | 0.0 | 92.21 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.038581 | 0.038581 | 0.038581 | 0.0 | 1.57 Output | 3.1948e-05 | 3.1948e-05 | 3.1948e-05 | 0.0 | 0.00 Modify | 0.14189 | 0.14189 | 0.14189 | 0.0 | 5.76 Other | | 0.01134 | | | 0.46 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2941 ave 2941 max 2941 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 116012 ave 116012 max 116012 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 116012 Ave neighs/atom = 58.006 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 333.173141108351, Press = -0.675720736491502 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 3.7 | 3.7 | 3.7 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 194000 -2905.7981 -2905.7981 -2990.8912 -2990.8912 329.31903 329.31903 23565.826 23565.826 1627.7788 1627.7788 195000 -2902.5183 -2902.5183 -2990.9149 -2990.9149 342.10403 342.10403 23592.984 23592.984 227.40238 227.40238 Loop time of 1.84776 on 1 procs for 1000 steps with 2000 atoms Performance: 46.759 ns/day, 0.513 hours/ns, 541.195 timesteps/s 67.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.5939 | 1.5939 | 1.5939 | 0.0 | 86.26 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.038973 | 0.038973 | 0.038973 | 0.0 | 2.11 Output | 2.8849e-05 | 2.8849e-05 | 2.8849e-05 | 0.0 | 0.00 Modify | 0.20448 | 0.20448 | 0.20448 | 0.0 | 11.07 Other | | 0.01037 | | | 0.56 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2941 ave 2941 max 2941 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 116016 ave 116016 max 116016 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 116016 Ave neighs/atom = 58.008 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 333.166368500153, Press = -0.473194884411319 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 3.7 | 3.7 | 3.7 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 195000 -2902.5183 -2902.5183 -2990.9149 -2990.9149 342.10403 342.10403 23592.984 23592.984 227.40238 227.40238 196000 -2905.5263 -2905.5263 -2991.3 -2991.3 331.95293 331.95293 23604.274 23604.274 -340.14436 -340.14436 Loop time of 2.52613 on 1 procs for 1000 steps with 2000 atoms Performance: 34.203 ns/day, 0.702 hours/ns, 395.863 timesteps/s 49.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.3128 | 2.3128 | 2.3128 | 0.0 | 91.56 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.018718 | 0.018718 | 0.018718 | 0.0 | 0.74 Output | 3.0041e-05 | 3.0041e-05 | 3.0041e-05 | 0.0 | 0.00 Modify | 0.18393 | 0.18393 | 0.18393 | 0.0 | 7.28 Other | | 0.0106 | | | 0.42 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2941 ave 2941 max 2941 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 116014 ave 116014 max 116014 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 116014 Ave neighs/atom = 58.007 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 333.165544547756, Press = -0.476145872837416 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 3.7 | 3.7 | 3.7 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 196000 -2905.5263 -2905.5263 -2991.3 -2991.3 331.95293 331.95293 23604.274 23604.274 -340.14436 -340.14436 197000 -2906.8683 -2906.8683 -2992.9384 -2992.9384 333.09996 333.09996 23614.784 23614.784 -1450.5707 -1450.5707 Loop time of 2.51417 on 1 procs for 1000 steps with 2000 atoms Performance: 34.365 ns/day, 0.698 hours/ns, 397.746 timesteps/s 49.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.322 | 2.322 | 2.322 | 0.0 | 92.36 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.01866 | 0.01866 | 0.01866 | 0.0 | 0.74 Output | 3.0041e-05 | 3.0041e-05 | 3.0041e-05 | 0.0 | 0.00 Modify | 0.12309 | 0.12309 | 0.12309 | 0.0 | 4.90 Other | | 0.05036 | | | 2.00 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2941 ave 2941 max 2941 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 116008 ave 116008 max 116008 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 116008 Ave neighs/atom = 58.004 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 333.167607645866, Press = -0.846666769482007 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 3.7 | 3.7 | 3.7 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 197000 -2906.8683 -2906.8683 -2992.9384 -2992.9384 333.09996 333.09996 23614.784 23614.784 -1450.5707 -1450.5707 198000 -2907.9891 -2907.9891 -2991.3919 -2991.3919 322.77765 322.77765 23598.679 23598.679 -216.66984 -216.66984 Loop time of 1.63508 on 1 procs for 1000 steps with 2000 atoms Performance: 52.842 ns/day, 0.454 hours/ns, 611.593 timesteps/s 77.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.4417 | 1.4417 | 1.4417 | 0.0 | 88.17 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.018665 | 0.018665 | 0.018665 | 0.0 | 1.14 Output | 2.3842e-05 | 2.3842e-05 | 2.3842e-05 | 0.0 | 0.00 Modify | 0.16431 | 0.16431 | 0.16431 | 0.0 | 10.05 Other | | 0.01042 | | | 0.64 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2941 ave 2941 max 2941 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 116012 ave 116012 max 116012 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 116012 Ave neighs/atom = 58.006 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 333.159605938267, Press = -1.2174203534781 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 3.7 | 3.7 | 3.7 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 198000 -2907.9891 -2907.9891 -2991.3919 -2991.3919 322.77765 322.77765 23598.679 23598.679 -216.66984 -216.66984 199000 -2902.4469 -2902.4469 -2989.9647 -2989.9647 338.70322 338.70322 23558.299 23558.299 2472.5952 2472.5952 Loop time of 2.16863 on 1 procs for 1000 steps with 2000 atoms Performance: 39.841 ns/day, 0.602 hours/ns, 461.120 timesteps/s 57.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.9556 | 1.9556 | 1.9556 | 0.0 | 90.18 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.029074 | 0.029074 | 0.029074 | 0.0 | 1.34 Output | 2.9087e-05 | 2.9087e-05 | 2.9087e-05 | 0.0 | 0.00 Modify | 0.15358 | 0.15358 | 0.15358 | 0.0 | 7.08 Other | | 0.03033 | | | 1.40 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2941 ave 2941 max 2941 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 116020 ave 116020 max 116020 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 116020 Ave neighs/atom = 58.01 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 333.161850659021, Press = -1.17456061563949 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 3.7 | 3.7 | 3.7 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 199000 -2902.4469 -2902.4469 -2989.9647 -2989.9647 338.70322 338.70322 23558.299 23558.299 2472.5952 2472.5952 200000 -2906.7607 -2906.7607 -2992.9035 -2992.9035 333.38153 333.38153 23552.217 23552.217 2241.5052 2241.5052 Loop time of 1.899 on 1 procs for 1000 steps with 2000 atoms Performance: 45.498 ns/day, 0.528 hours/ns, 526.592 timesteps/s 66.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.7247 | 1.7247 | 1.7247 | 0.0 | 90.82 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.018988 | 0.018988 | 0.018988 | 0.0 | 1.00 Output | 2.9087e-05 | 2.9087e-05 | 2.9087e-05 | 0.0 | 0.00 Modify | 0.14479 | 0.14479 | 0.14479 | 0.0 | 7.62 Other | | 0.01047 | | | 0.55 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2941 ave 2941 max 2941 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 116026 ave 116026 max 116026 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 116026 Ave neighs/atom = 58.013 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 333.172578002572, Press = -0.786511505387573 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 3.7 | 3.7 | 3.7 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 200000 -2906.7607 -2906.7607 -2992.9035 -2992.9035 333.38153 333.38153 23552.217 23552.217 2241.5052 2241.5052 201000 -2902.6774 -2902.6774 -2988.8241 -2988.8241 333.39674 333.39674 23582.609 23582.609 1321.9209 1321.9209 Loop time of 2.2224 on 1 procs for 1000 steps with 2000 atoms Performance: 38.877 ns/day, 0.617 hours/ns, 449.964 timesteps/s 57.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.9565 | 1.9565 | 1.9565 | 0.0 | 88.04 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.058952 | 0.058952 | 0.058952 | 0.0 | 2.65 Output | 3.0041e-05 | 3.0041e-05 | 3.0041e-05 | 0.0 | 0.00 Modify | 0.17602 | 0.17602 | 0.17602 | 0.0 | 7.92 Other | | 0.03085 | | | 1.39 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2941 ave 2941 max 2941 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 116024 ave 116024 max 116024 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 116024 Ave neighs/atom = 58.012 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 333.187649149172, Press = -0.626774867895541 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 3.7 | 3.7 | 3.7 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 201000 -2902.6774 -2902.6774 -2988.8241 -2988.8241 333.39674 333.39674 23582.609 23582.609 1321.9209 1321.9209 202000 -2904.3116 -2904.3116 -2991.366 -2991.366 336.90977 336.90977 23607.707 23607.707 -678.38171 -678.38171 Loop time of 1.58589 on 1 procs for 1000 steps with 2000 atoms Performance: 54.481 ns/day, 0.441 hours/ns, 630.562 timesteps/s 78.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.4343 | 1.4343 | 1.4343 | 0.0 | 90.44 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.018562 | 0.018562 | 0.018562 | 0.0 | 1.17 Output | 4.6968e-05 | 4.6968e-05 | 4.6968e-05 | 0.0 | 0.00 Modify | 0.12289 | 0.12289 | 0.12289 | 0.0 | 7.75 Other | | 0.01012 | | | 0.64 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2941 ave 2941 max 2941 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 116018 ave 116018 max 116018 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 116018 Ave neighs/atom = 58.009 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 333.193056480452, Press = -0.58825857086802 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 3.7 | 3.7 | 3.7 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 202000 -2904.3116 -2904.3116 -2991.366 -2991.366 336.90977 336.90977 23607.707 23607.707 -678.38171 -678.38171 203000 -2905.9581 -2905.9581 -2989.789 -2989.789 324.43432 324.43432 23616.235 23616.235 -867.55107 -867.55107 Loop time of 2.22097 on 1 procs for 1000 steps with 2000 atoms Performance: 38.902 ns/day, 0.617 hours/ns, 450.254 timesteps/s 56.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.067 | 2.067 | 2.067 | 0.0 | 93.07 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.038879 | 0.038879 | 0.038879 | 0.0 | 1.75 Output | 3.0041e-05 | 3.0041e-05 | 3.0041e-05 | 0.0 | 0.00 Modify | 0.10432 | 0.10432 | 0.10432 | 0.0 | 4.70 Other | | 0.0107 | | | 0.48 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2941 ave 2941 max 2941 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 116008 ave 116008 max 116008 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 116008 Ave neighs/atom = 58.004 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 333.208237752895, Press = -0.792225890125479 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 3.7 | 3.7 | 3.7 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 203000 -2905.9581 -2905.9581 -2989.789 -2989.789 324.43432 324.43432 23616.235 23616.235 -867.55107 -867.55107 204000 -2904.3202 -2904.3202 -2991.3309 -2991.3309 336.74062 336.74062 23611.685 23611.685 -1015.0679 -1015.0679 Loop time of 1.91418 on 1 procs for 1000 steps with 2000 atoms Performance: 45.137 ns/day, 0.532 hours/ns, 522.416 timesteps/s 66.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.7198 | 1.7198 | 1.7198 | 0.0 | 89.84 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.039362 | 0.039362 | 0.039362 | 0.0 | 2.06 Output | 2.6941e-05 | 2.6941e-05 | 2.6941e-05 | 0.0 | 0.00 Modify | 0.14435 | 0.14435 | 0.14435 | 0.0 | 7.54 Other | | 0.01066 | | | 0.56 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2941 ave 2941 max 2941 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 116020 ave 116020 max 116020 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 116020 Ave neighs/atom = 58.01 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 333.208282073938, Press = -0.992136773873123 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 3.7 | 3.7 | 3.7 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 204000 -2904.3202 -2904.3202 -2991.3309 -2991.3309 336.74062 336.74062 23611.685 23611.685 -1015.0679 -1015.0679 205000 -2900.995 -2900.995 -2989.489 -2989.489 342.48093 342.48093 23576.468 23576.468 1446.4692 1446.4692 Loop time of 1.53841 on 1 procs for 1000 steps with 2000 atoms Performance: 56.162 ns/day, 0.427 hours/ns, 650.023 timesteps/s 80.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.3654 | 1.3654 | 1.3654 | 0.0 | 88.76 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.018545 | 0.018545 | 0.018545 | 0.0 | 1.21 Output | 3.314e-05 | 3.314e-05 | 3.314e-05 | 0.0 | 0.00 Modify | 0.14363 | 0.14363 | 0.14363 | 0.0 | 9.34 Other | | 0.01077 | | | 0.70 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2941 ave 2941 max 2941 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 116014 ave 116014 max 116014 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 116014 Ave neighs/atom = 58.007 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 333.212141819002, Press = -1.04134084961858 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 3.7 | 3.7 | 3.7 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 205000 -2900.995 -2900.995 -2989.489 -2989.489 342.48093 342.48093 23576.468 23576.468 1446.4692 1446.4692 206000 -2906.0729 -2906.0729 -2991.6807 -2991.6807 331.31113 331.31113 23549.329 23549.329 2650.0699 2650.0699 Loop time of 1.92132 on 1 procs for 1000 steps with 2000 atoms Performance: 44.969 ns/day, 0.534 hours/ns, 520.474 timesteps/s 65.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.7553 | 1.7553 | 1.7553 | 0.0 | 91.36 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.038866 | 0.038866 | 0.038866 | 0.0 | 2.02 Output | 2.8133e-05 | 2.8133e-05 | 2.8133e-05 | 0.0 | 0.00 Modify | 0.096804 | 0.096804 | 0.096804 | 0.0 | 5.04 Other | | 0.03032 | | | 1.58 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2941 ave 2941 max 2941 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 116022 ave 116022 max 116022 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 116022 Ave neighs/atom = 58.011 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 333.227371185366, Press = -0.902703757591816 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 3.7 | 3.7 | 3.7 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 206000 -2906.0729 -2906.0729 -2991.6807 -2991.6807 331.31113 331.31113 23549.329 23549.329 2650.0699 2650.0699 207000 -2903.4594 -2903.4594 -2989.3301 -2989.3301 332.32824 332.32824 23562.91 23562.91 1793.443 1793.443 Loop time of 2.2176 on 1 procs for 1000 steps with 2000 atoms Performance: 38.961 ns/day, 0.616 hours/ns, 450.939 timesteps/s 56.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.9825 | 1.9825 | 1.9825 | 0.0 | 89.40 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0189 | 0.0189 | 0.0189 | 0.0 | 0.85 Output | 2.3127e-05 | 2.3127e-05 | 2.3127e-05 | 0.0 | 0.00 Modify | 0.16519 | 0.16519 | 0.16519 | 0.0 | 7.45 Other | | 0.05098 | | | 2.30 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2941 ave 2941 max 2941 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 116016 ave 116016 max 116016 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 116016 Ave neighs/atom = 58.008 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 333.22659592236, Press = -0.595291443028982 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 3.7 | 3.7 | 3.7 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 207000 -2903.4594 -2903.4594 -2989.3301 -2989.3301 332.32824 332.32824 23562.91 23562.91 1793.443 1793.443 208000 -2905.4775 -2905.4775 -2991.786 -2991.786 334.0225 334.0225 23590.009 23590.009 332.17932 332.17932 Loop time of 1.59315 on 1 procs for 1000 steps with 2000 atoms Performance: 54.232 ns/day, 0.443 hours/ns, 627.687 timesteps/s 79.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.4766 | 1.4766 | 1.4766 | 0.0 | 92.68 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.019143 | 0.019143 | 0.019143 | 0.0 | 1.20 Output | 2.8849e-05 | 2.8849e-05 | 2.8849e-05 | 0.0 | 0.00 Modify | 0.086805 | 0.086805 | 0.086805 | 0.0 | 5.45 Other | | 0.0106 | | | 0.67 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2941 ave 2941 max 2941 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 116036 ave 116036 max 116036 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 116036 Ave neighs/atom = 58.018 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 333.228894080993, Press = -0.581331539973045 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 3.7 | 3.7 | 3.7 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 208000 -2905.4775 -2905.4775 -2991.786 -2991.786 334.0225 334.0225 23590.009 23590.009 332.17932 332.17932 209000 -2906.1118 -2906.1118 -2992.1095 -2992.1095 332.82001 332.82001 23604.059 23604.059 -596.83632 -596.83632 Loop time of 2.30572 on 1 procs for 1000 steps with 2000 atoms Performance: 37.472 ns/day, 0.640 hours/ns, 433.703 timesteps/s 54.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.1714 | 2.1714 | 2.1714 | 0.0 | 94.17 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.039222 | 0.039222 | 0.039222 | 0.0 | 1.70 Output | 4.9829e-05 | 4.9829e-05 | 4.9829e-05 | 0.0 | 0.00 Modify | 0.084263 | 0.084263 | 0.084263 | 0.0 | 3.65 Other | | 0.01079 | | | 0.47 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2941 ave 2941 max 2941 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 116012 ave 116012 max 116012 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 116012 Ave neighs/atom = 58.006 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 333.244856593148, Press = -0.733593390470478 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 3.7 | 3.7 | 3.7 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 209000 -2906.1118 -2906.1118 -2992.1095 -2992.1095 332.82001 332.82001 23604.059 23604.059 -596.83632 -596.83632 210000 -2901.2923 -2901.2923 -2989.1468 -2989.1468 340.00609 340.00609 23608.945 23608.945 -430.29354 -430.29354 Loop time of 2.22731 on 1 procs for 1000 steps with 2000 atoms Performance: 38.791 ns/day, 0.619 hours/ns, 448.973 timesteps/s 56.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.9921 | 1.9921 | 1.9921 | 0.0 | 89.44 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.058932 | 0.058932 | 0.058932 | 0.0 | 2.65 Output | 3.0041e-05 | 3.0041e-05 | 3.0041e-05 | 0.0 | 0.00 Modify | 0.16559 | 0.16559 | 0.16559 | 0.0 | 7.43 Other | | 0.01061 | | | 0.48 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2941 ave 2941 max 2941 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 116012 ave 116012 max 116012 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 116012 Ave neighs/atom = 58.006 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 333.254007975545, Press = -0.801702833359961 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 3.7 | 3.7 | 3.7 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 210000 -2901.2923 -2901.2923 -2989.1468 -2989.1468 340.00609 340.00609 23608.945 23608.945 -430.29354 -430.29354 211000 -2904.8139 -2904.8139 -2991.1527 -2991.1527 334.13998 334.13998 23590.885 23590.885 341.77493 341.77493 Loop time of 2.50548 on 1 procs for 1000 steps with 2000 atoms Performance: 34.484 ns/day, 0.696 hours/ns, 399.125 timesteps/s 49.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.3316 | 2.3316 | 2.3316 | 0.0 | 93.06 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.019007 | 0.019007 | 0.019007 | 0.0 | 0.76 Output | 3.0041e-05 | 3.0041e-05 | 3.0041e-05 | 0.0 | 0.00 Modify | 0.14442 | 0.14442 | 0.14442 | 0.0 | 5.76 Other | | 0.01039 | | | 0.41 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2941 ave 2941 max 2941 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 116016 ave 116016 max 116016 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 116016 Ave neighs/atom = 58.008 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 333.255326589821, Press = -0.773623417625644 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 3.7 | 3.7 | 3.7 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 211000 -2904.8139 -2904.8139 -2991.1527 -2991.1527 334.13998 334.13998 23590.885 23590.885 341.77493 341.77493 212000 -2909.3945 -2909.3945 -2993.1778 -2993.1778 324.24996 324.24996 23590.97 23590.97 -59.766001 -59.766001 Loop time of 2.52669 on 1 procs for 1000 steps with 2000 atoms Performance: 34.195 ns/day, 0.702 hours/ns, 395.774 timesteps/s 50.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.2924 | 2.2924 | 2.2924 | 0.0 | 90.73 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.019219 | 0.019219 | 0.019219 | 0.0 | 0.76 Output | 2.9802e-05 | 2.9802e-05 | 2.9802e-05 | 0.0 | 0.00 Modify | 0.18426 | 0.18426 | 0.18426 | 0.0 | 7.29 Other | | 0.03078 | | | 1.22 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2941 ave 2941 max 2941 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 116016 ave 116016 max 116016 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 116016 Ave neighs/atom = 58.008 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 333.251443659058, Press = -0.731455132760047 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 3.7 | 3.7 | 3.7 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 212000 -2909.3945 -2909.3945 -2993.1778 -2993.1778 324.24996 324.24996 23590.97 23590.97 -59.766001 -59.766001 213000 -2903.0488 -2903.0488 -2989.4371 -2989.4371 334.33183 334.33183 23599.041 23599.041 275.91977 275.91977 Loop time of 1.88217 on 1 procs for 1000 steps with 2000 atoms Performance: 45.905 ns/day, 0.523 hours/ns, 531.303 timesteps/s 66.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.6748 | 1.6748 | 1.6748 | 0.0 | 88.98 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.018735 | 0.018735 | 0.018735 | 0.0 | 1.00 Output | 2.8133e-05 | 2.8133e-05 | 2.8133e-05 | 0.0 | 0.00 Modify | 0.15845 | 0.15845 | 0.15845 | 0.0 | 8.42 Other | | 0.03021 | | | 1.60 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2941 ave 2941 max 2941 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 116012 ave 116012 max 116012 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 116012 Ave neighs/atom = 58.006 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 333.239302305648, Press = -0.697981873032906 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 3.7 | 3.7 | 3.7 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 213000 -2903.0488 -2903.0488 -2989.4371 -2989.4371 334.33183 334.33183 23599.041 23599.041 275.91977 275.91977 214000 -2901.226 -2901.226 -2989.3279 -2989.3279 340.96362 340.96362 23621.181 23621.181 -1118.0625 -1118.0625 Loop time of 2.53152 on 1 procs for 1000 steps with 2000 atoms Performance: 34.130 ns/day, 0.703 hours/ns, 395.020 timesteps/s 49.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.3262 | 2.3262 | 2.3262 | 0.0 | 91.89 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.019494 | 0.019494 | 0.019494 | 0.0 | 0.77 Output | 2.8849e-05 | 2.8849e-05 | 2.8849e-05 | 0.0 | 0.00 Modify | 0.1249 | 0.1249 | 0.1249 | 0.0 | 4.93 Other | | 0.06089 | | | 2.41 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2941 ave 2941 max 2941 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 116024 ave 116024 max 116024 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 116024 Ave neighs/atom = 58.012 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 333.241352506823, Press = -0.789333766328098 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 3.7 | 3.7 | 3.7 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 214000 -2901.226 -2901.226 -2989.3279 -2989.3279 340.96362 340.96362 23621.181 23621.181 -1118.0625 -1118.0625 215000 -2906.2523 -2906.2523 -2991.802 -2991.802 331.08617 331.08617 23604.55 23604.55 -740.10819 -740.10819 Loop time of 2.54114 on 1 procs for 1000 steps with 2000 atoms Performance: 34.001 ns/day, 0.706 hours/ns, 393.525 timesteps/s 49.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.3876 | 2.3876 | 2.3876 | 0.0 | 93.96 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.019222 | 0.019222 | 0.019222 | 0.0 | 0.76 Output | 2.9087e-05 | 2.9087e-05 | 2.9087e-05 | 0.0 | 0.00 Modify | 0.12378 | 0.12378 | 0.12378 | 0.0 | 4.87 Other | | 0.01047 | | | 0.41 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2941 ave 2941 max 2941 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 116018 ave 116018 max 116018 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 116018 Ave neighs/atom = 58.009 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 333.256593857423, Press = -1.11662012535195 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 3.7 | 3.7 | 3.7 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 215000 -2906.2523 -2906.2523 -2991.802 -2991.802 331.08617 331.08617 23604.55 23604.55 -740.10819 -740.10819 216000 -2900.1196 -2900.1196 -2988.1123 -2988.1123 340.54077 340.54077 23573.806 23573.806 1812.5671 1812.5671 Loop time of 1.98244 on 1 procs for 1000 steps with 2000 atoms Performance: 43.583 ns/day, 0.551 hours/ns, 504.430 timesteps/s 64.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.7953 | 1.7953 | 1.7953 | 0.0 | 90.56 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.048393 | 0.048393 | 0.048393 | 0.0 | 2.44 Output | 2.8849e-05 | 2.8849e-05 | 2.8849e-05 | 0.0 | 0.00 Modify | 0.12773 | 0.12773 | 0.12773 | 0.0 | 6.44 Other | | 0.01097 | | | 0.55 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2941 ave 2941 max 2941 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 116010 ave 116010 max 116010 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 116010 Ave neighs/atom = 58.005 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 333.266133897861, Press = -1.12421040382699 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 3.7 | 3.7 | 3.7 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 216000 -2900.1196 -2900.1196 -2988.1123 -2988.1123 340.54077 340.54077 23573.806 23573.806 1812.5671 1812.5671 217000 -2904.6047 -2904.6047 -2991.7316 -2991.7316 337.19038 337.19038 23551.084 23551.084 2477.6669 2477.6669 Loop time of 1.34188 on 1 procs for 1000 steps with 2000 atoms Performance: 64.387 ns/day, 0.373 hours/ns, 745.221 timesteps/s 92.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.2094 | 1.2094 | 1.2094 | 0.0 | 90.13 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.036881 | 0.036881 | 0.036881 | 0.0 | 2.75 Output | 3.0041e-05 | 3.0041e-05 | 3.0041e-05 | 0.0 | 0.00 Modify | 0.0847 | 0.0847 | 0.0847 | 0.0 | 6.31 Other | | 0.01088 | | | 0.81 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2941 ave 2941 max 2941 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 116024 ave 116024 max 116024 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 116024 Ave neighs/atom = 58.012 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 333.271141722841, Press = -0.584411075038415 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 3.7 | 3.7 | 3.7 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 217000 -2904.6047 -2904.6047 -2991.7316 -2991.7316 337.19038 337.19038 23551.084 23551.084 2477.6669 2477.6669 218000 -2908.8439 -2908.8439 -2992.2096 -2992.2096 322.63363 322.63363 23573.503 23573.503 1189.3452 1189.3452 Loop time of 2.23799 on 1 procs for 1000 steps with 2000 atoms Performance: 38.606 ns/day, 0.622 hours/ns, 446.829 timesteps/s 57.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.0804 | 2.0804 | 2.0804 | 0.0 | 92.96 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.019801 | 0.019801 | 0.019801 | 0.0 | 0.88 Output | 2.8133e-05 | 2.8133e-05 | 2.8133e-05 | 0.0 | 0.00 Modify | 0.12706 | 0.12706 | 0.12706 | 0.0 | 5.68 Other | | 0.01069 | | | 0.48 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2941 ave 2941 max 2941 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 116010 ave 116010 max 116010 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 116010 Ave neighs/atom = 58.005 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 333.268204998655, Press = -0.599469835749326 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 3.7 | 3.7 | 3.7 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 218000 -2908.8439 -2908.8439 -2992.2096 -2992.2096 322.63363 322.63363 23573.503 23573.503 1189.3452 1189.3452 219000 -2902.7875 -2902.7875 -2992.3498 -2992.3498 346.61524 346.61524 23588.628 23588.628 279.96135 279.96135 Loop time of 1.9489 on 1 procs for 1000 steps with 2000 atoms Performance: 44.333 ns/day, 0.541 hours/ns, 513.111 timesteps/s 65.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.7949 | 1.7949 | 1.7949 | 0.0 | 92.10 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0186 | 0.0186 | 0.0186 | 0.0 | 0.95 Output | 2.3127e-05 | 2.3127e-05 | 2.3127e-05 | 0.0 | 0.00 Modify | 0.12437 | 0.12437 | 0.12437 | 0.0 | 6.38 Other | | 0.01097 | | | 0.56 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2941 ave 2941 max 2941 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 116022 ave 116022 max 116022 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 116022 Ave neighs/atom = 58.011 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 333.263069963495, Press = -0.463963224188572 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 3.7 | 3.7 | 3.7 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 219000 -2902.7875 -2902.7875 -2992.3498 -2992.3498 346.61524 346.61524 23588.628 23588.628 279.96135 279.96135 220000 -2907.1508 -2907.1508 -2994.0499 -2994.0499 336.30853 336.30853 23595.803 23595.803 -244.76096 -244.76096 Loop time of 2.53732 on 1 procs for 1000 steps with 2000 atoms Performance: 34.052 ns/day, 0.705 hours/ns, 394.117 timesteps/s 49.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.2215 | 2.2215 | 2.2215 | 0.0 | 87.55 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.058816 | 0.058816 | 0.058816 | 0.0 | 2.32 Output | 2.1935e-05 | 2.1935e-05 | 2.1935e-05 | 0.0 | 0.00 Modify | 0.24645 | 0.24645 | 0.24645 | 0.0 | 9.71 Other | | 0.01048 | | | 0.41 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2941 ave 2941 max 2941 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 116012 ave 116012 max 116012 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 116012 Ave neighs/atom = 58.006 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 333.267938555131, Press = -0.50819406785508 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 3.7 | 3.7 | 3.7 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 220000 -2907.1508 -2907.1508 -2994.0499 -2994.0499 336.30853 336.30853 23595.803 23595.803 -244.76096 -244.76096 221000 -2902.3188 -2902.3188 -2989.5161 -2989.5161 337.46281 337.46281 23633.726 23633.726 -1956.9463 -1956.9463 Loop time of 2.20492 on 1 procs for 1000 steps with 2000 atoms Performance: 39.185 ns/day, 0.612 hours/ns, 453.530 timesteps/s 57.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.9603 | 1.9603 | 1.9603 | 0.0 | 88.91 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.02912 | 0.02912 | 0.02912 | 0.0 | 1.32 Output | 2.2888e-05 | 2.2888e-05 | 2.2888e-05 | 0.0 | 0.00 Modify | 0.14495 | 0.14495 | 0.14495 | 0.0 | 6.57 Other | | 0.07049 | | | 3.20 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2941 ave 2941 max 2941 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 116012 ave 116012 max 116012 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 116012 Ave neighs/atom = 58.006 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 333.27606283201, Press = -0.68522144286927 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 3.7 | 3.7 | 3.7 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 221000 -2902.3188 -2902.3188 -2989.5161 -2989.5161 337.46281 337.46281 23633.726 23633.726 -1956.9463 -1956.9463 222000 -2905.2149 -2905.2149 -2991.817 -2991.817 335.15908 335.15908 23681.889 23681.889 -4818.6682 -4818.6682 Loop time of 2.2822 on 1 procs for 1000 steps with 2000 atoms Performance: 37.858 ns/day, 0.634 hours/ns, 438.173 timesteps/s 55.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.1285 | 2.1285 | 2.1285 | 0.0 | 93.27 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.018826 | 0.018826 | 0.018826 | 0.0 | 0.82 Output | 2.9087e-05 | 2.9087e-05 | 2.9087e-05 | 0.0 | 0.00 Modify | 0.10431 | 0.10431 | 0.10431 | 0.0 | 4.57 Other | | 0.0305 | | | 1.34 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2941 ave 2941 max 2941 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 116014 ave 116014 max 116014 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 116014 Ave neighs/atom = 58.007 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 333.278195785649, Press = -0.978326573371182 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 3.7 | 3.7 | 3.7 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 222000 -2905.2149 -2905.2149 -2991.817 -2991.817 335.15908 335.15908 23681.889 23681.889 -4818.6682 -4818.6682 223000 -2902.7524 -2902.7524 -2988.2985 -2988.2985 331.07225 331.07225 23628.919 23628.919 -1228.7316 -1228.7316 Loop time of 2.63853 on 1 procs for 1000 steps with 2000 atoms Performance: 32.745 ns/day, 0.733 hours/ns, 378.998 timesteps/s 49.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.3236 | 2.3236 | 2.3236 | 0.0 | 88.06 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.020326 | 0.020326 | 0.020326 | 0.0 | 0.77 Output | 2.8133e-05 | 2.8133e-05 | 2.8133e-05 | 0.0 | 0.00 Modify | 0.22293 | 0.22293 | 0.22293 | 0.0 | 8.45 Other | | 0.07164 | | | 2.72 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2941 ave 2941 max 2941 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 116018 ave 116018 max 116018 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 116018 Ave neighs/atom = 58.009 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 333.296094184104, Press = -1.15383463647652 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 3.7 | 3.7 | 3.7 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 223000 -2902.7524 -2902.7524 -2988.2985 -2988.2985 331.07225 331.07225 23628.919 23628.919 -1228.7316 -1228.7316 224000 -2903.0031 -2903.0031 -2989.916 -2989.916 336.36172 336.36172 23609.296 23609.296 -630.51546 -630.51546 Loop time of 1.95593 on 1 procs for 1000 steps with 2000 atoms Performance: 44.173 ns/day, 0.543 hours/ns, 511.266 timesteps/s 64.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.7018 | 1.7018 | 1.7018 | 0.0 | 87.01 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.038846 | 0.038846 | 0.038846 | 0.0 | 1.99 Output | 3.0041e-05 | 3.0041e-05 | 3.0041e-05 | 0.0 | 0.00 Modify | 0.20462 | 0.20462 | 0.20462 | 0.0 | 10.46 Other | | 0.01062 | | | 0.54 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2941 ave 2941 max 2941 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 116018 ave 116018 max 116018 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 116018 Ave neighs/atom = 58.009 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 333.294511890226, Press = -1.04499038207312 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 3.7 | 3.7 | 3.7 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 224000 -2903.0031 -2903.0031 -2989.916 -2989.916 336.36172 336.36172 23609.296 23609.296 -630.51546 -630.51546 225000 -2905.6087 -2905.6087 -2994.4425 -2994.4425 343.79634 343.79634 23573.283 23573.283 1046.7663 1046.7663 Loop time of 2.16973 on 1 procs for 1000 steps with 2000 atoms Performance: 39.821 ns/day, 0.603 hours/ns, 460.887 timesteps/s 57.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.9956 | 1.9956 | 1.9956 | 0.0 | 91.97 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.039115 | 0.039115 | 0.039115 | 0.0 | 1.80 Output | 3.0041e-05 | 3.0041e-05 | 3.0041e-05 | 0.0 | 0.00 Modify | 0.1245 | 0.1245 | 0.1245 | 0.0 | 5.74 Other | | 0.01054 | | | 0.49 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2941 ave 2941 max 2941 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 116012 ave 116012 max 116012 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 116012 Ave neighs/atom = 58.006 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 333.296400295622, Press = -0.920552588445034 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 3.7 | 3.7 | 3.7 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 225000 -2905.6087 -2905.6087 -2994.4425 -2994.4425 343.79634 343.79634 23573.283 23573.283 1046.7663 1046.7663 226000 -2905.5107 -2905.5107 -2990.9996 -2990.9996 330.85097 330.85097 23572.12 23572.12 1239.3006 1239.3006 Loop time of 1.91385 on 1 procs for 1000 steps with 2000 atoms Performance: 45.145 ns/day, 0.532 hours/ns, 522.508 timesteps/s 65.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.7142 | 1.7142 | 1.7142 | 0.0 | 89.57 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.039701 | 0.039701 | 0.039701 | 0.0 | 2.07 Output | 0.00012088 | 0.00012088 | 0.00012088 | 0.0 | 0.01 Modify | 0.12894 | 0.12894 | 0.12894 | 0.0 | 6.74 Other | | 0.03091 | | | 1.62 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2941 ave 2941 max 2941 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 116018 ave 116018 max 116018 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 116018 Ave neighs/atom = 58.009 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 333.309951324396, Press = -0.730123892190628 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 3.7 | 3.7 | 3.7 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 226000 -2905.5107 -2905.5107 -2990.9996 -2990.9996 330.85097 330.85097 23572.12 23572.12 1239.3006 1239.3006 227000 -2906.0631 -2906.0631 -2990.4238 -2990.4238 326.48482 326.48482 23580.751 23580.751 823.70893 823.70893 Loop time of 2.14258 on 1 procs for 1000 steps with 2000 atoms Performance: 40.325 ns/day, 0.595 hours/ns, 466.727 timesteps/s 59.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.9878 | 1.9878 | 1.9878 | 0.0 | 92.77 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.038977 | 0.038977 | 0.038977 | 0.0 | 1.82 Output | 2.7895e-05 | 2.7895e-05 | 2.7895e-05 | 0.0 | 0.00 Modify | 0.10524 | 0.10524 | 0.10524 | 0.0 | 4.91 Other | | 0.01057 | | | 0.49 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2941 ave 2941 max 2941 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 116014 ave 116014 max 116014 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 116014 Ave neighs/atom = 58.007 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 333.317477069607, Press = -0.761214491545541 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 3.7 | 3.7 | 3.7 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 227000 -2906.0631 -2906.0631 -2990.4238 -2990.4238 326.48482 326.48482 23580.751 23580.751 823.70893 823.70893 228000 -2909.0759 -2909.0759 -2990.9152 -2990.9152 316.72673 316.72673 23568.975 23568.975 1518.8901 1518.8901 Loop time of 2.56066 on 1 procs for 1000 steps with 2000 atoms Performance: 33.741 ns/day, 0.711 hours/ns, 390.524 timesteps/s 50.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.3246 | 2.3246 | 2.3246 | 0.0 | 90.78 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.039335 | 0.039335 | 0.039335 | 0.0 | 1.54 Output | 2.9087e-05 | 2.9087e-05 | 2.9087e-05 | 0.0 | 0.00 Modify | 0.18573 | 0.18573 | 0.18573 | 0.0 | 7.25 Other | | 0.01099 | | | 0.43 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2941 ave 2941 max 2941 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 116010 ave 116010 max 116010 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 116010 Ave neighs/atom = 58.005 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 333.317269762377, Press = -0.488916319123344 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 3.7 | 3.7 | 3.7 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 228000 -2909.0759 -2909.0759 -2990.9152 -2990.9152 316.72673 316.72673 23568.975 23568.975 1518.8901 1518.8901 229000 -2905.3323 -2905.3323 -2992.3539 -2992.3539 336.78282 336.78282 23614.76 23614.76 -1071.9736 -1071.9736 Loop time of 2.54534 on 1 procs for 1000 steps with 2000 atoms Performance: 33.944 ns/day, 0.707 hours/ns, 392.875 timesteps/s 49.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.3106 | 2.3106 | 2.3106 | 0.0 | 90.78 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.018933 | 0.018933 | 0.018933 | 0.0 | 0.74 Output | 3.0041e-05 | 3.0041e-05 | 3.0041e-05 | 0.0 | 0.00 Modify | 0.18501 | 0.18501 | 0.18501 | 0.0 | 7.27 Other | | 0.03073 | | | 1.21 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2941 ave 2941 max 2941 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 116016 ave 116016 max 116016 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 116016 Ave neighs/atom = 58.008 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 333.308178229378, Press = -0.215706951814522 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 3.7 | 3.7 | 3.7 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 229000 -2905.3323 -2905.3323 -2992.3539 -2992.3539 336.78282 336.78282 23614.76 23614.76 -1071.9736 -1071.9736 230000 -2903.17 -2903.17 -2990.0709 -2990.0709 336.31553 336.31553 23650.695 23650.695 -3031.2366 -3031.2366 Loop time of 2.58701 on 1 procs for 1000 steps with 2000 atoms Performance: 33.398 ns/day, 0.719 hours/ns, 386.546 timesteps/s 50.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.3654 | 2.3654 | 2.3654 | 0.0 | 91.43 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.039732 | 0.039732 | 0.039732 | 0.0 | 1.54 Output | 3.0041e-05 | 3.0041e-05 | 3.0041e-05 | 0.0 | 0.00 Modify | 0.15071 | 0.15071 | 0.15071 | 0.0 | 5.83 Other | | 0.03111 | | | 1.20 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2941 ave 2941 max 2941 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 116016 ave 116016 max 116016 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 116016 Ave neighs/atom = 58.008 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 333.298669466263, Press = -0.476943179412228 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 3.7 | 3.7 | 3.7 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 230000 -2903.17 -2903.17 -2990.0709 -2990.0709 336.31553 336.31553 23650.695 23650.695 -3031.2366 -3031.2366 231000 -2906.2923 -2906.2923 -2995.0693 -2995.0693 343.57626 343.57626 23631.371 23631.371 -2709.0709 -2709.0709 Loop time of 2.35861 on 1 procs for 1000 steps with 2000 atoms Performance: 36.632 ns/day, 0.655 hours/ns, 423.979 timesteps/s 53.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.1619 | 2.1619 | 2.1619 | 0.0 | 91.66 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.040508 | 0.040508 | 0.040508 | 0.0 | 1.72 Output | 2.9802e-05 | 2.9802e-05 | 2.9802e-05 | 0.0 | 0.00 Modify | 0.14518 | 0.14518 | 0.14518 | 0.0 | 6.16 Other | | 0.01099 | | | 0.47 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2941 ave 2941 max 2941 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 116026 ave 116026 max 116026 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 116026 Ave neighs/atom = 58.013 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 333.3045861784, Press = -0.795656909908362 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 3.7 | 3.7 | 3.7 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 231000 -2906.2923 -2906.2923 -2995.0693 -2995.0693 343.57626 343.57626 23631.371 23631.371 -2709.0709 -2709.0709 232000 -2905.7355 -2905.7355 -2989.8282 -2989.8282 325.44743 325.44743 23605.75 23605.75 -328.50152 -328.50152 Loop time of 2.47395 on 1 procs for 1000 steps with 2000 atoms Performance: 34.924 ns/day, 0.687 hours/ns, 404.213 timesteps/s 50.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.237 | 2.237 | 2.237 | 0.0 | 90.42 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.038971 | 0.038971 | 0.038971 | 0.0 | 1.58 Output | 3.8147e-05 | 3.8147e-05 | 3.8147e-05 | 0.0 | 0.00 Modify | 0.1673 | 0.1673 | 0.1673 | 0.0 | 6.76 Other | | 0.03059 | | | 1.24 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2941 ave 2941 max 2941 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 116012 ave 116012 max 116012 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 116012 Ave neighs/atom = 58.006 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 333.289542455283, Press = -0.861351484176597 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 3.7 | 3.7 | 3.7 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 232000 -2905.7355 -2905.7355 -2989.8282 -2989.8282 325.44743 325.44743 23605.75 23605.75 -328.50152 -328.50152 233000 -2908.2268 -2908.2268 -2993.8057 -2993.8057 331.19905 331.19905 23594.082 23594.082 -239.95656 -239.95656 Loop time of 2.53381 on 1 procs for 1000 steps with 2000 atoms Performance: 34.099 ns/day, 0.704 hours/ns, 394.663 timesteps/s 49.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.3196 | 2.3196 | 2.3196 | 0.0 | 91.55 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.038945 | 0.038945 | 0.038945 | 0.0 | 1.54 Output | 3.0041e-05 | 3.0041e-05 | 3.0041e-05 | 0.0 | 0.00 Modify | 0.14432 | 0.14432 | 0.14432 | 0.0 | 5.70 Other | | 0.03087 | | | 1.22 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2941 ave 2941 max 2941 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 116018 ave 116018 max 116018 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 116018 Ave neighs/atom = 58.009 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 333.284548572143, Press = -0.891781961516595 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 3.7 | 3.7 | 3.7 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 233000 -2908.2268 -2908.2268 -2993.8057 -2993.8057 331.19905 331.19905 23594.082 23594.082 -239.95656 -239.95656 234000 -2902.4159 -2902.4159 -2990.4862 -2990.4862 340.84108 340.84108 23582.726 23582.726 642.62997 642.62997 Loop time of 2.55034 on 1 procs for 1000 steps with 2000 atoms Performance: 33.878 ns/day, 0.708 hours/ns, 392.104 timesteps/s 49.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.3362 | 2.3362 | 2.3362 | 0.0 | 91.60 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.039226 | 0.039226 | 0.039226 | 0.0 | 1.54 Output | 2.8849e-05 | 2.8849e-05 | 2.8849e-05 | 0.0 | 0.00 Modify | 0.12556 | 0.12556 | 0.12556 | 0.0 | 4.92 Other | | 0.04931 | | | 1.93 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2941 ave 2941 max 2941 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 116008 ave 116008 max 116008 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 116008 Ave neighs/atom = 58.004 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 333.275283836617, Press = -0.836907119318678 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 3.7 | 3.7 | 3.7 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 234000 -2902.4159 -2902.4159 -2990.4862 -2990.4862 340.84108 340.84108 23582.726 23582.726 642.62997 642.62997 235000 -2906.7699 -2906.7699 -2992.2912 -2992.2912 330.97649 330.97649 23538.698 23538.698 3191.7634 3191.7634 Loop time of 2.53615 on 1 procs for 1000 steps with 2000 atoms Performance: 34.067 ns/day, 0.704 hours/ns, 394.298 timesteps/s 50.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.2625 | 2.2625 | 2.2625 | 0.0 | 89.21 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.018773 | 0.018773 | 0.018773 | 0.0 | 0.74 Output | 2.9087e-05 | 2.9087e-05 | 2.9087e-05 | 0.0 | 0.00 Modify | 0.22435 | 0.22435 | 0.22435 | 0.0 | 8.85 Other | | 0.03053 | | | 1.20 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2941 ave 2941 max 2941 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 116012 ave 116012 max 116012 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 116012 Ave neighs/atom = 58.006 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 333.263776772123, Press = -0.692148923913198 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 3.7 | 3.7 | 3.7 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 235000 -2906.7699 -2906.7699 -2992.2912 -2992.2912 330.97649 330.97649 23538.698 23538.698 3191.7634 3191.7634 236000 -2904.6764 -2904.6764 -2991.6497 -2991.6497 336.59568 336.59568 23522.531 23522.531 4428.553 4428.553 Loop time of 1.83257 on 1 procs for 1000 steps with 2000 atoms Performance: 47.147 ns/day, 0.509 hours/ns, 545.681 timesteps/s 68.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.6773 | 1.6773 | 1.6773 | 0.0 | 91.53 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.018979 | 0.018979 | 0.018979 | 0.0 | 1.04 Output | 3.0994e-05 | 3.0994e-05 | 3.0994e-05 | 0.0 | 0.00 Modify | 0.12555 | 0.12555 | 0.12555 | 0.0 | 6.85 Other | | 0.01072 | | | 0.58 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2941 ave 2941 max 2941 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 116016 ave 116016 max 116016 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 116016 Ave neighs/atom = 58.008 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 333.258026562544, Press = -0.361703812294553 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 3.7 | 3.7 | 3.7 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 236000 -2904.6764 -2904.6764 -2991.6497 -2991.6497 336.59568 336.59568 23522.531 23522.531 4428.553 4428.553 237000 -2906.932 -2906.932 -2992.5104 -2992.5104 331.19739 331.19739 23566.326 23566.326 1727.0661 1727.0661 Loop time of 1.97731 on 1 procs for 1000 steps with 2000 atoms Performance: 43.696 ns/day, 0.549 hours/ns, 505.736 timesteps/s 63.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.8029 | 1.8029 | 1.8029 | 0.0 | 91.18 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.038646 | 0.038646 | 0.038646 | 0.0 | 1.95 Output | 3.0041e-05 | 3.0041e-05 | 3.0041e-05 | 0.0 | 0.00 Modify | 0.12508 | 0.12508 | 0.12508 | 0.0 | 6.33 Other | | 0.01061 | | | 0.54 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2941 ave 2941 max 2941 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 116014 ave 116014 max 116014 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 116014 Ave neighs/atom = 58.007 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" 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_T333.15.out" else "print 'not_converged' file output/vol_T333.15.out" print '${V}' file output/vol_T333.15.out 23596.2057376082 print "LAMMPS calculation completed" LAMMPS calculation completed quit 0