# Variables that can be adjusted by kim-lammps-preprocessor to switch unit sets for # Simulator Models variable _u_distance equal 1.0 variable _u_energy equal 1.0 variable _u_mass equal 1.0 variable _u_time equal 1.0 variable _u_pressure equal 1.0 variable _u_temperature equal 1.0 # This line may be swapped out by kim-lammps-preprocessor if running against a Simulator # Model whose atom_style is not 'atomic' atom_style atomic # periodic boundary conditions along all three dimensions boundary p p p # Set neighbor skin variable neigh_skin equal 2.0*${_u_distance} variable neigh_skin equal 2.0*1 neighbor ${neigh_skin} bin neighbor 2 bin # create a supercell with cubic lattice (fcc, bcc, sc, or diamond) # using 10*10*10 conventional (orthogonal) unit cells variable latticeconst_converted equal 5.431230753660202*${_u_distance} variable latticeconst_converted equal 5.431230753660202*1 lattice diamond ${latticeconst_converted} lattice diamond 5.4312307536602 Lattice spacing in x,y,z = 5.43123 5.43123 5.43123 region simbox block 0 10 0 10 0 10 units lattice create_box 1 simbox Created orthogonal box = (0 0 0) to (54.3123 54.3123 54.3123) 1 by 1 by 1 MPI processor grid create_atoms 1 box Created 8000 atoms create_atoms CPU = 0.020915 secs variable mass_converted equal 28.0855*${_u_mass} variable mass_converted equal 28.0855*1 # specify which KIM Model to use pair_style kim Tersoff_LAMMPS_Tersoff_1988T2_Si__MO_245095684871_002 pair_coeff * * Si mass 1 ${mass_converted} mass 1 28.0855 # initial volume variable v equal vol # assign formula variable V0 equal ${v} # evaluate initial value variable V0 equal 160211.897623003 variable V0_metal equal ${V0}/(${_u_distance}*${_u_distance}*${_u_distance}) variable V0_metal equal 160211.897623003/(${_u_distance}*${_u_distance}*${_u_distance}) variable V0_metal equal 160211.897623003/(1*${_u_distance}*${_u_distance}) variable V0_metal equal 160211.897623003/(1*1*${_u_distance}) variable V0_metal equal 160211.897623003/(1*1*1) variable V0_metal_times1000 equal ${V0_metal}*1000 variable V0_metal_times1000 equal 160211.897623003*1000 print "Initial system volume: ${V0_metal} Angstroms^3" Initial system volume: 160211.897623003 Angstroms^3 # set the time step to 0.001 picoseconds variable timestep_converted equal 0.001*${_u_time} variable timestep_converted equal 0.001*1 timestep ${timestep_converted} timestep 0.001 variable temp_converted equal 293.15*${_u_temperature} variable temp_converted equal 293.15*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 293.15 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 293.15 ${temp_converted} ${Tdamp_converted} iso ${press_converted} ${press_converted} ${Pdamp_converted} fix ensemble all npt temp 293.15 293.15 ${Tdamp_converted} iso ${press_converted} ${press_converted} ${Pdamp_converted} fix ensemble all npt temp 293.15 293.15 0.1 iso ${press_converted} ${press_converted} ${Pdamp_converted} fix ensemble all npt temp 293.15 293.15 0.1 iso 0 ${press_converted} ${Pdamp_converted} fix ensemble all npt temp 293.15 293.15 0.1 iso 0 0 ${Pdamp_converted} fix ensemble all npt temp 293.15 293.15 0.1 iso 0 0 1 # compute the time averages of pressure, temperature, and volume, respectively # ignore the first 5000 timesteps variable etotal_metal equal etotal/${_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 "293.15 - 0.2" variable T_up equal "293.15 + 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 = 5.2 ghost atom cutoff = 5.2 binsize = 2.6, bins = 21 21 21 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, ghost, cut 5.2 pair build: full/bin/ghost stencil: full/ghost/bin/3d bin: standard Per MPI rank memory allocation (min/avg/max) = 4.608 | 4.608 | 4.608 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 0 -36740.194 -36740.194 -37043.297 -37043.297 293.15 293.15 160211.9 160211.9 2020.7564 2020.7564 1000 -36405.378 -36405.378 -36709.397 -36709.397 294.03539 294.03539 159901.43 159901.43 -270.68744 -270.68744 Loop time of 69.7669 on 1 procs for 1000 steps with 8000 atoms Performance: 1.238 ns/day, 19.380 hours/ns, 14.333 timesteps/s 47.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 68.985 | 68.985 | 68.985 | 0.0 | 98.88 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.10518 | 0.10518 | 0.10518 | 0.0 | 0.15 Output | 5.6028e-05 | 5.6028e-05 | 5.6028e-05 | 0.0 | 0.00 Modify | 0.62231 | 0.62231 | 0.62231 | 0.0 | 0.89 Other | | 0.05482 | | | 0.08 Nlocal: 8000 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4995 ave 4995 max 4995 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 224000 ave 224000 max 224000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 224000 Ave neighs/atom = 28 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 0, Press = 0 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.609 | 4.609 | 4.609 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 1000 -36405.378 -36405.378 -36709.397 -36709.397 294.03539 294.03539 159901.43 159901.43 -270.68744 -270.68744 2000 -36438.476 -36438.476 -36733.405 -36733.405 285.24463 285.24463 159926.12 159926.12 -269.45737 -269.45737 Loop time of 72.707 on 1 procs for 1000 steps with 8000 atoms Performance: 1.188 ns/day, 20.196 hours/ns, 13.754 timesteps/s 49.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 71.812 | 71.812 | 71.812 | 0.0 | 98.77 Neigh | 0.10838 | 0.10838 | 0.10838 | 0.0 | 0.15 Comm | 0.13268 | 0.13268 | 0.13268 | 0.0 | 0.18 Output | 4.6015e-05 | 4.6015e-05 | 4.6015e-05 | 0.0 | 0.00 Modify | 0.57872 | 0.57872 | 0.57872 | 0.0 | 0.80 Other | | 0.07477 | | | 0.10 Nlocal: 8000 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5026 ave 5026 max 5026 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 226672 ave 226672 max 226672 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 226672 Ave neighs/atom = 28.334 Neighbor list builds = 3 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 0, Press = 0 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.609 | 4.609 | 4.609 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 2000 -36438.476 -36438.476 -36733.405 -36733.405 285.24463 285.24463 159926.12 159926.12 -269.45737 -269.45737 3000 -36416.797 -36416.797 -36731.899 -36731.899 304.75496 304.75496 160268.69 160268.69 -2148.955 -2148.955 Loop time of 69.9317 on 1 procs for 1000 steps with 8000 atoms Performance: 1.235 ns/day, 19.425 hours/ns, 14.300 timesteps/s 51.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 69.133 | 69.133 | 69.133 | 0.0 | 98.86 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.10889 | 0.10889 | 0.10889 | 0.0 | 0.16 Output | 4.9114e-05 | 4.9114e-05 | 4.9114e-05 | 0.0 | 0.00 Modify | 0.65381 | 0.65381 | 0.65381 | 0.0 | 0.93 Other | | 0.03611 | | | 0.05 Nlocal: 8000 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5045 ave 5045 max 5045 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 226950 ave 226950 max 226950 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 226950 Ave neighs/atom = 28.3687 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 0, Press = 0 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.609 | 4.609 | 4.609 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 3000 -36416.797 -36416.797 -36731.899 -36731.899 304.75496 304.75496 160268.69 160268.69 -2148.955 -2148.955 4000 -36431.126 -36431.126 -36735.746 -36735.746 294.61706 294.61706 160196.54 160196.54 -1457.2776 -1457.2776 Loop time of 69.5083 on 1 procs for 1000 steps with 8000 atoms Performance: 1.243 ns/day, 19.308 hours/ns, 14.387 timesteps/s 51.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 68.874 | 68.874 | 68.874 | 0.0 | 99.09 Neigh | 0.079388 | 0.079388 | 0.079388 | 0.0 | 0.11 Comm | 0.066607 | 0.066607 | 0.066607 | 0.0 | 0.10 Output | 6.1035e-05 | 6.1035e-05 | 6.1035e-05 | 0.0 | 0.00 Modify | 0.41262 | 0.41262 | 0.41262 | 0.0 | 0.59 Other | | 0.07555 | | | 0.11 Nlocal: 8000 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5064 ave 5064 max 5064 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 227118 ave 227118 max 227118 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 227118 Ave neighs/atom = 28.3897 Neighbor list builds = 2 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 0, Press = 0 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.609 | 4.609 | 4.609 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 4000 -36431.126 -36431.126 -36735.746 -36735.746 294.61706 294.61706 160196.54 160196.54 -1457.2776 -1457.2776 5000 -36417.165 -36417.165 -36732.633 -36732.633 305.10885 305.10885 159908.07 159908.07 163.50671 163.50671 Loop time of 61.2907 on 1 procs for 1000 steps with 8000 atoms Performance: 1.410 ns/day, 17.025 hours/ns, 16.316 timesteps/s 58.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 60.646 | 60.646 | 60.646 | 0.0 | 98.95 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.05547 | 0.05547 | 0.05547 | 0.0 | 0.09 Output | 3.5048e-05 | 3.5048e-05 | 3.5048e-05 | 0.0 | 0.00 Modify | 0.53296 | 0.53296 | 0.53296 | 0.0 | 0.87 Other | | 0.05632 | | | 0.09 Nlocal: 8000 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5032 ave 5032 max 5032 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 226374 ave 226374 max 226374 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 226374 Ave neighs/atom = 28.2967 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 303.263646138298, Press = -601.904140320071 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.609 | 4.609 | 4.609 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 5000 -36417.165 -36417.165 -36732.633 -36732.633 305.10885 305.10885 159908.07 159908.07 163.50671 163.50671 6000 -36432.884 -36432.884 -36730.209 -36730.209 287.56119 287.56119 159564.77 159564.77 1660.7338 1660.7338 Loop time of 61.2242 on 1 procs for 1000 steps with 8000 atoms Performance: 1.411 ns/day, 17.007 hours/ns, 16.333 timesteps/s 58.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 60.456 | 60.456 | 60.456 | 0.0 | 98.74 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.085231 | 0.085231 | 0.085231 | 0.0 | 0.14 Output | 3.6001e-05 | 3.6001e-05 | 3.6001e-05 | 0.0 | 0.00 Modify | 0.64789 | 0.64789 | 0.64789 | 0.0 | 1.06 Other | | 0.03553 | | | 0.06 Nlocal: 8000 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5032 ave 5032 max 5032 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 226568 ave 226568 max 226568 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 226568 Ave neighs/atom = 28.321 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 293.702968014667, Press = -52.1342822539887 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.609 | 4.609 | 4.609 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 6000 -36432.884 -36432.884 -36730.209 -36730.209 287.56119 287.56119 159564.77 159564.77 1660.7338 1660.7338 7000 -36423.618 -36423.618 -36726.443 -36726.443 292.88114 292.88114 159924.82 159924.82 -359.83799 -359.83799 Loop time of 66.5731 on 1 procs for 1000 steps with 8000 atoms Performance: 1.298 ns/day, 18.493 hours/ns, 15.021 timesteps/s 54.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 65.862 | 65.862 | 65.862 | 0.0 | 98.93 Neigh | 0.039154 | 0.039154 | 0.039154 | 0.0 | 0.06 Comm | 0.065589 | 0.065589 | 0.065589 | 0.0 | 0.10 Output | 4.0054e-05 | 4.0054e-05 | 4.0054e-05 | 0.0 | 0.00 Modify | 0.53133 | 0.53133 | 0.53133 | 0.0 | 0.80 Other | | 0.0752 | | | 0.11 Nlocal: 8000 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5021 ave 5021 max 5021 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 226708 ave 226708 max 226708 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 226708 Ave neighs/atom = 28.3385 Neighbor list builds = 1 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 293.428147431459, Press = -12.8774241814709 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.609 | 4.609 | 4.609 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 7000 -36423.618 -36423.618 -36726.443 -36726.443 292.88114 292.88114 159924.82 159924.82 -359.83799 -359.83799 8000 -36429.663 -36429.663 -36735.534 -36735.534 295.82682 295.82682 160099.65 160099.65 -781.01246 -781.01246 Loop time of 64.3696 on 1 procs for 1000 steps with 8000 atoms Performance: 1.342 ns/day, 17.880 hours/ns, 15.535 timesteps/s 56.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 63.585 | 63.585 | 63.585 | 0.0 | 98.78 Neigh | 0.080788 | 0.080788 | 0.080788 | 0.0 | 0.13 Comm | 0.067303 | 0.067303 | 0.067303 | 0.0 | 0.10 Output | 4.3154e-05 | 4.3154e-05 | 4.3154e-05 | 0.0 | 0.00 Modify | 0.5602 | 0.5602 | 0.5602 | 0.0 | 0.87 Other | | 0.07597 | | | 0.12 Nlocal: 8000 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5053 ave 5053 max 5053 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 226994 ave 226994 max 226994 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 226994 Ave neighs/atom = 28.3742 Neighbor list builds = 2 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 293.333107959205, Press = -10.6889057417213 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.611 | 4.611 | 4.611 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 8000 -36429.663 -36429.663 -36735.534 -36735.534 295.82682 295.82682 160099.65 160099.65 -781.01246 -781.01246 9000 -36422.578 -36422.578 -36727.978 -36727.978 295.37188 295.37188 159888.11 159888.11 -103.73207 -103.73207 Loop time of 54.8615 on 1 procs for 1000 steps with 8000 atoms Performance: 1.575 ns/day, 15.239 hours/ns, 18.228 timesteps/s 65.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 54.295 | 54.295 | 54.295 | 0.0 | 98.97 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.066749 | 0.066749 | 0.066749 | 0.0 | 0.12 Output | 4.3869e-05 | 4.3869e-05 | 4.3869e-05 | 0.0 | 0.00 Modify | 0.44271 | 0.44271 | 0.44271 | 0.0 | 0.81 Other | | 0.05666 | | | 0.10 Nlocal: 8000 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5015 ave 5015 max 5015 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 226248 ave 226248 max 226248 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 226248 Ave neighs/atom = 28.281 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 293.348083606751, Press = -11.566819962485 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.611 | 4.611 | 4.611 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 9000 -36422.578 -36422.578 -36727.978 -36727.978 295.37188 295.37188 159888.11 159888.11 -103.73207 -103.73207 10000 -36428.304 -36428.304 -36734.199 -36734.199 295.85034 295.85034 159912.11 159912.11 54.220059 54.220059 Loop time of 62.2254 on 1 procs for 1000 steps with 8000 atoms Performance: 1.389 ns/day, 17.285 hours/ns, 16.071 timesteps/s 57.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 61.475 | 61.475 | 61.475 | 0.0 | 98.79 Neigh | 0.040914 | 0.040914 | 0.040914 | 0.0 | 0.07 Comm | 0.06919 | 0.06919 | 0.06919 | 0.0 | 0.11 Output | 6.3896e-05 | 6.3896e-05 | 6.3896e-05 | 0.0 | 0.00 Modify | 0.60362 | 0.60362 | 0.60362 | 0.0 | 0.97 Other | | 0.03616 | | | 0.06 Nlocal: 8000 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5032 ave 5032 max 5032 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 226690 ave 226690 max 226690 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 226690 Ave neighs/atom = 28.3362 Neighbor list builds = 1 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 293.269990537337, Press = -9.24692182249221 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.611 | 4.611 | 4.611 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 10000 -36428.304 -36428.304 -36734.199 -36734.199 295.85034 295.85034 159912.11 159912.11 54.220059 54.220059 11000 -36424.803 -36424.803 -36726.46 -36726.46 291.75129 291.75129 159879.24 159879.24 289.95026 289.95026 Loop time of 61.7016 on 1 procs for 1000 steps with 8000 atoms Performance: 1.400 ns/day, 17.139 hours/ns, 16.207 timesteps/s 58.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 61.079 | 61.079 | 61.079 | 0.0 | 98.99 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.046255 | 0.046255 | 0.046255 | 0.0 | 0.07 Output | 4.3154e-05 | 4.3154e-05 | 4.3154e-05 | 0.0 | 0.00 Modify | 0.51984 | 0.51984 | 0.51984 | 0.0 | 0.84 Other | | 0.05634 | | | 0.09 Nlocal: 8000 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5044 ave 5044 max 5044 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 226886 ave 226886 max 226886 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 226886 Ave neighs/atom = 28.3607 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 293.154382924762, Press = -6.88680489450211 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.611 | 4.611 | 4.611 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 11000 -36424.803 -36424.803 -36726.46 -36726.46 291.75129 291.75129 159879.24 159879.24 289.95026 289.95026 12000 -36425.472 -36425.472 -36730.43 -36730.43 294.94394 294.94394 160095.17 160095.17 -1302.2053 -1302.2053 Loop time of 59.9344 on 1 procs for 1000 steps with 8000 atoms Performance: 1.442 ns/day, 16.648 hours/ns, 16.685 timesteps/s 59.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 59.212 | 59.212 | 59.212 | 0.0 | 98.79 Neigh | 0.058064 | 0.058064 | 0.058064 | 0.0 | 0.10 Comm | 0.067699 | 0.067699 | 0.067699 | 0.0 | 0.11 Output | 4.4107e-05 | 4.4107e-05 | 4.4107e-05 | 0.0 | 0.00 Modify | 0.54065 | 0.54065 | 0.54065 | 0.0 | 0.90 Other | | 0.05593 | | | 0.09 Nlocal: 8000 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5059 ave 5059 max 5059 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 227124 ave 227124 max 227124 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 227124 Ave neighs/atom = 28.3905 Neighbor list builds = 2 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 293.198468045246, Press = -1.77053477683594 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.611 | 4.611 | 4.611 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 12000 -36425.472 -36425.472 -36730.43 -36730.43 294.94394 294.94394 160095.17 160095.17 -1302.2053 -1302.2053 13000 -36428.533 -36428.533 -36736.379 -36736.379 297.73689 297.73689 159902.23 159902.23 -163.26071 -163.26071 Loop time of 64.4914 on 1 procs for 1000 steps with 8000 atoms Performance: 1.340 ns/day, 17.914 hours/ns, 15.506 timesteps/s 55.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 63.629 | 63.629 | 63.629 | 0.0 | 98.66 Neigh | 0.016417 | 0.016417 | 0.016417 | 0.0 | 0.03 Comm | 0.10842 | 0.10842 | 0.10842 | 0.0 | 0.17 Output | 3.4094e-05 | 3.4094e-05 | 3.4094e-05 | 0.0 | 0.00 Modify | 0.68136 | 0.68136 | 0.68136 | 0.0 | 1.06 Other | | 0.05588 | | | 0.09 Nlocal: 8000 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5050 ave 5050 max 5050 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 226912 ave 226912 max 226912 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 226912 Ave neighs/atom = 28.364 Neighbor list builds = 1 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 293.289493901276, Press = -6.03116345059812 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.611 | 4.611 | 4.611 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 13000 -36428.533 -36428.533 -36736.379 -36736.379 297.73689 297.73689 159902.23 159902.23 -163.26071 -163.26071 14000 -36418.293 -36418.293 -36724.877 -36724.877 296.51601 296.51601 159854.27 159854.27 -192.47029 -192.47029 Loop time of 59.8136 on 1 procs for 1000 steps with 8000 atoms Performance: 1.444 ns/day, 16.615 hours/ns, 16.719 timesteps/s 60.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 59.187 | 59.187 | 59.187 | 0.0 | 98.95 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.066172 | 0.066172 | 0.066172 | 0.0 | 0.11 Output | 3.5048e-05 | 3.5048e-05 | 3.5048e-05 | 0.0 | 0.00 Modify | 0.46267 | 0.46267 | 0.46267 | 0.0 | 0.77 Other | | 0.09772 | | | 0.16 Nlocal: 8000 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5049 ave 5049 max 5049 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 226680 ave 226680 max 226680 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 226680 Ave neighs/atom = 28.335 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 293.387709594358, Press = -6.06642141552202 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.611 | 4.611 | 4.611 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 14000 -36418.293 -36418.293 -36724.877 -36724.877 296.51601 296.51601 159854.27 159854.27 -192.47029 -192.47029 15000 -36437.294 -36437.294 -36735.207 -36735.207 288.13106 288.13106 159840.94 159840.94 271.917 271.917 Loop time of 58.3578 on 1 procs for 1000 steps with 8000 atoms Performance: 1.481 ns/day, 16.210 hours/ns, 17.136 timesteps/s 61.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 57.688 | 57.688 | 57.688 | 0.0 | 98.85 Neigh | 0.01999 | 0.01999 | 0.01999 | 0.0 | 0.03 Comm | 0.067756 | 0.067756 | 0.067756 | 0.0 | 0.12 Output | 4.8876e-05 | 4.8876e-05 | 4.8876e-05 | 0.0 | 0.00 Modify | 0.50481 | 0.50481 | 0.50481 | 0.0 | 0.87 Other | | 0.07722 | | | 0.13 Nlocal: 8000 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5038 ave 5038 max 5038 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 226744 ave 226744 max 226744 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 226744 Ave neighs/atom = 28.343 Neighbor list builds = 1 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 293.289945290433, Press = -3.89427236165625 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.611 | 4.611 | 4.611 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 15000 -36437.294 -36437.294 -36735.207 -36735.207 288.13106 288.13106 159840.94 159840.94 271.917 271.917 16000 -36428.079 -36428.079 -36735.272 -36735.272 297.10531 297.10531 159972.86 159972.86 -586.124 -586.124 Loop time of 64.6191 on 1 procs for 1000 steps with 8000 atoms Performance: 1.337 ns/day, 17.950 hours/ns, 15.475 timesteps/s 55.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 64.002 | 64.002 | 64.002 | 0.0 | 99.05 Neigh | 0.041514 | 0.041514 | 0.041514 | 0.0 | 0.06 Comm | 0.086122 | 0.086122 | 0.086122 | 0.0 | 0.13 Output | 4.9114e-05 | 4.9114e-05 | 4.9114e-05 | 0.0 | 0.00 Modify | 0.39423 | 0.39423 | 0.39423 | 0.0 | 0.61 Other | | 0.09505 | | | 0.15 Nlocal: 8000 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5052 ave 5052 max 5052 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 226784 ave 226784 max 226784 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 226784 Ave neighs/atom = 28.348 Neighbor list builds = 1 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 293.225266338129, Press = -3.69528787515276 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.611 | 4.611 | 4.611 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 16000 -36428.079 -36428.079 -36735.272 -36735.272 297.10531 297.10531 159972.86 159972.86 -586.124 -586.124 17000 -36433.344 -36433.344 -36732.983 -36732.983 289.7993 289.7993 160017.65 160017.65 -797.38893 -797.38893 Loop time of 71.5216 on 1 procs for 1000 steps with 8000 atoms Performance: 1.208 ns/day, 19.867 hours/ns, 13.982 timesteps/s 50.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 70.641 | 70.641 | 70.641 | 0.0 | 98.77 Neigh | 0.01891 | 0.01891 | 0.01891 | 0.0 | 0.03 Comm | 0.086018 | 0.086018 | 0.086018 | 0.0 | 0.12 Output | 3.4809e-05 | 3.4809e-05 | 3.4809e-05 | 0.0 | 0.00 Modify | 0.71949 | 0.71949 | 0.71949 | 0.0 | 1.01 Other | | 0.05569 | | | 0.08 Nlocal: 8000 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5025 ave 5025 max 5025 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 226802 ave 226802 max 226802 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 226802 Ave neighs/atom = 28.3502 Neighbor list builds = 1 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 293.251133841565, Press = -4.64297441591857 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.611 | 4.611 | 4.611 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 17000 -36433.344 -36433.344 -36732.983 -36732.983 289.7993 289.7993 160017.65 160017.65 -797.38893 -797.38893 18000 -36421.509 -36421.509 -36727.429 -36727.429 295.87397 295.87397 159899.38 159899.38 -122.46221 -122.46221 Loop time of 71.7721 on 1 procs for 1000 steps with 8000 atoms Performance: 1.204 ns/day, 19.937 hours/ns, 13.933 timesteps/s 50.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 71.154 | 71.154 | 71.154 | 0.0 | 99.14 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.12544 | 0.12544 | 0.12544 | 0.0 | 0.17 Output | 4.4107e-05 | 4.4107e-05 | 4.4107e-05 | 0.0 | 0.00 Modify | 0.43692 | 0.43692 | 0.43692 | 0.0 | 0.61 Other | | 0.05581 | | | 0.08 Nlocal: 8000 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5054 ave 5054 max 5054 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 226836 ave 226836 max 226836 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 226836 Ave neighs/atom = 28.3545 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 293.230164000198, Press = -3.1908952754904 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.611 | 4.611 | 4.611 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 18000 -36421.509 -36421.509 -36727.429 -36727.429 295.87397 295.87397 159899.38 159899.38 -122.46221 -122.46221 19000 -36428.129 -36428.129 -36730.935 -36730.935 292.86352 292.86352 159842.44 159842.44 -50.708226 -50.708226 Loop time of 70.6658 on 1 procs for 1000 steps with 8000 atoms Performance: 1.223 ns/day, 19.629 hours/ns, 14.151 timesteps/s 50.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 69.788 | 69.788 | 69.788 | 0.0 | 98.76 Neigh | 0.11834 | 0.11834 | 0.11834 | 0.0 | 0.17 Comm | 0.086358 | 0.086358 | 0.086358 | 0.0 | 0.12 Output | 3.6001e-05 | 3.6001e-05 | 3.6001e-05 | 0.0 | 0.00 Modify | 0.59842 | 0.59842 | 0.59842 | 0.0 | 0.85 Other | | 0.07504 | | | 0.11 Nlocal: 8000 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5051 ave 5051 max 5051 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 226792 ave 226792 max 226792 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 226792 Ave neighs/atom = 28.349 Neighbor list builds = 3 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 293.273298965778, Press = -3.00696102322003 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.611 | 4.611 | 4.611 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 19000 -36428.129 -36428.129 -36730.935 -36730.935 292.86352 292.86352 159842.44 159842.44 -50.708226 -50.708226 20000 -36427.891 -36427.891 -36728.444 -36728.444 290.68327 290.68327 159724.01 159724.01 905.53802 905.53802 Loop time of 69.5798 on 1 procs for 1000 steps with 8000 atoms Performance: 1.242 ns/day, 19.328 hours/ns, 14.372 timesteps/s 51.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 68.798 | 68.798 | 68.798 | 0.0 | 98.88 Neigh | 0.038699 | 0.038699 | 0.038699 | 0.0 | 0.06 Comm | 0.086215 | 0.086215 | 0.086215 | 0.0 | 0.12 Output | 3.5048e-05 | 3.5048e-05 | 3.5048e-05 | 0.0 | 0.00 Modify | 0.60031 | 0.60031 | 0.60031 | 0.0 | 0.86 Other | | 0.05621 | | | 0.08 Nlocal: 8000 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5043 ave 5043 max 5043 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 226956 ave 226956 max 226956 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 226956 Ave neighs/atom = 28.3695 Neighbor list builds = 1 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 293.245664143519, Press = -3.57679011298454 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.611 | 4.611 | 4.611 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 20000 -36427.891 -36427.891 -36728.444 -36728.444 290.68327 290.68327 159724.01 159724.01 905.53802 905.53802 21000 -36425.807 -36425.807 -36733.52 -36733.52 297.60834 297.60834 159869.65 159869.65 139.27502 139.27502 Loop time of 70.0123 on 1 procs for 1000 steps with 8000 atoms Performance: 1.234 ns/day, 19.448 hours/ns, 14.283 timesteps/s 51.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 69.263 | 69.263 | 69.263 | 0.0 | 98.93 Neigh | 0.04176 | 0.04176 | 0.04176 | 0.0 | 0.06 Comm | 0.046101 | 0.046101 | 0.046101 | 0.0 | 0.07 Output | 3.5048e-05 | 3.5048e-05 | 3.5048e-05 | 0.0 | 0.00 Modify | 0.5863 | 0.5863 | 0.5863 | 0.0 | 0.84 Other | | 0.07522 | | | 0.11 Nlocal: 8000 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5046 ave 5046 max 5046 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 226914 ave 226914 max 226914 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 226914 Ave neighs/atom = 28.3642 Neighbor list builds = 1 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 293.23740711568, Press = -1.30279008395577 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.611 | 4.611 | 4.611 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 21000 -36425.807 -36425.807 -36733.52 -36733.52 297.60834 297.60834 159869.65 159869.65 139.27502 139.27502 22000 -36429.452 -36429.452 -36729.92 -36729.92 290.60116 290.60116 159746.13 159746.13 684.43491 684.43491 Loop time of 64.5858 on 1 procs for 1000 steps with 8000 atoms Performance: 1.338 ns/day, 17.940 hours/ns, 15.483 timesteps/s 55.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 63.819 | 63.819 | 63.819 | 0.0 | 98.81 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.1253 | 0.1253 | 0.1253 | 0.0 | 0.19 Output | 4.9829e-05 | 4.9829e-05 | 4.9829e-05 | 0.0 | 0.00 Modify | 0.60514 | 0.60514 | 0.60514 | 0.0 | 0.94 Other | | 0.0361 | | | 0.06 Nlocal: 8000 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5055 ave 5055 max 5055 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 226854 ave 226854 max 226854 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 226854 Ave neighs/atom = 28.3568 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 293.242465494308, Press = -2.8752879887239 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.611 | 4.611 | 4.611 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 22000 -36429.452 -36429.452 -36729.92 -36729.92 290.60116 290.60116 159746.13 159746.13 684.43491 684.43491 23000 -36424.38 -36424.38 -36729.828 -36729.828 295.41721 295.41721 159683.12 159683.12 955.77973 955.77973 Loop time of 84.211 on 1 procs for 1000 steps with 8000 atoms Performance: 1.026 ns/day, 23.392 hours/ns, 11.875 timesteps/s 42.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 83.073 | 83.073 | 83.073 | 0.0 | 98.65 Neigh | 0.10101 | 0.10101 | 0.10101 | 0.0 | 0.12 Comm | 0.12508 | 0.12508 | 0.12508 | 0.0 | 0.15 Output | 3.5048e-05 | 3.5048e-05 | 3.5048e-05 | 0.0 | 0.00 Modify | 0.78759 | 0.78759 | 0.78759 | 0.0 | 0.94 Other | | 0.1244 | | | 0.15 Nlocal: 8000 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5030 ave 5030 max 5030 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 226704 ave 226704 max 226704 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 226704 Ave neighs/atom = 28.338 Neighbor list builds = 2 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 293.247716949879, Press = -2.17058715107834 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.611 | 4.611 | 4.611 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 23000 -36424.38 -36424.38 -36729.828 -36729.828 295.41721 295.41721 159683.12 159683.12 955.77973 955.77973 24000 -36439.931 -36439.931 -36735.765 -36735.765 286.12015 286.12015 159821.18 159821.18 178.31262 178.31262 Loop time of 80.6539 on 1 procs for 1000 steps with 8000 atoms Performance: 1.071 ns/day, 22.404 hours/ns, 12.399 timesteps/s 44.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 79.741 | 79.741 | 79.741 | 0.0 | 98.87 Neigh | 0.040641 | 0.040641 | 0.040641 | 0.0 | 0.05 Comm | 0.1057 | 0.1057 | 0.1057 | 0.0 | 0.13 Output | 4.3154e-05 | 4.3154e-05 | 4.3154e-05 | 0.0 | 0.00 Modify | 0.71146 | 0.71146 | 0.71146 | 0.0 | 0.88 Other | | 0.05487 | | | 0.07 Nlocal: 8000 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5063 ave 5063 max 5063 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 227018 ave 227018 max 227018 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 227018 Ave neighs/atom = 28.3773 Neighbor list builds = 1 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 293.16342968921, Press = -1.72769669363628 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.611 | 4.611 | 4.611 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 24000 -36439.931 -36439.931 -36735.765 -36735.765 286.12015 286.12015 159821.18 159821.18 178.31262 178.31262 25000 -36421.026 -36421.026 -36728.013 -36728.013 296.90711 296.90711 160006.43 160006.43 -779.63708 -779.63708 Loop time of 75.4481 on 1 procs for 1000 steps with 8000 atoms Performance: 1.145 ns/day, 20.958 hours/ns, 13.254 timesteps/s 47.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 74.593 | 74.593 | 74.593 | 0.0 | 98.87 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.064564 | 0.064564 | 0.064564 | 0.0 | 0.09 Output | 4.5061e-05 | 4.5061e-05 | 4.5061e-05 | 0.0 | 0.00 Modify | 0.67502 | 0.67502 | 0.67502 | 0.0 | 0.89 Other | | 0.1152 | | | 0.15 Nlocal: 8000 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5048 ave 5048 max 5048 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 226910 ave 226910 max 226910 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 226910 Ave neighs/atom = 28.3637 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 293.164708903006, Press = -2.56921399952437 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.611 | 4.611 | 4.611 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 25000 -36421.026 -36421.026 -36728.013 -36728.013 296.90711 296.90711 160006.43 160006.43 -779.63708 -779.63708 26000 -36425.725 -36425.725 -36728.416 -36728.416 292.75172 292.75172 159785.99 159785.99 495.93683 495.93683 Loop time of 74.5494 on 1 procs for 1000 steps with 8000 atoms Performance: 1.159 ns/day, 20.708 hours/ns, 13.414 timesteps/s 48.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 73.868 | 73.868 | 73.868 | 0.0 | 99.09 Neigh | 0.020969 | 0.020969 | 0.020969 | 0.0 | 0.03 Comm | 0.044364 | 0.044364 | 0.044364 | 0.0 | 0.06 Output | 4.3154e-05 | 4.3154e-05 | 4.3154e-05 | 0.0 | 0.00 Modify | 0.50658 | 0.50658 | 0.50658 | 0.0 | 0.68 Other | | 0.1096 | | | 0.15 Nlocal: 8000 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5030 ave 5030 max 5030 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 226716 ave 226716 max 226716 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 226716 Ave neighs/atom = 28.3395 Neighbor list builds = 1 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 293.172049161698, Press = -2.10790073767313 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.611 | 4.611 | 4.611 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 26000 -36425.725 -36425.725 -36728.416 -36728.416 292.75172 292.75172 159785.99 159785.99 495.93683 495.93683 27000 -36425.326 -36425.326 -36730.358 -36730.358 295.01531 295.01531 159925.54 159925.54 -486.83473 -486.83473 Loop time of 71.799 on 1 procs for 1000 steps with 8000 atoms Performance: 1.203 ns/day, 19.944 hours/ns, 13.928 timesteps/s 50.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 71.006 | 71.006 | 71.006 | 0.0 | 98.90 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.12397 | 0.12397 | 0.12397 | 0.0 | 0.17 Output | 4.4107e-05 | 4.4107e-05 | 4.4107e-05 | 0.0 | 0.00 Modify | 0.5942 | 0.5942 | 0.5942 | 0.0 | 0.83 Other | | 0.07512 | | | 0.10 Nlocal: 8000 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5046 ave 5046 max 5046 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 226924 ave 226924 max 226924 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 226924 Ave neighs/atom = 28.3655 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 293.17496022876, Press = -1.52123609119885 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.611 | 4.611 | 4.611 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 27000 -36425.326 -36425.326 -36730.358 -36730.358 295.01531 295.01531 159925.54 159925.54 -486.83473 -486.83473 28000 -36431.261 -36431.261 -36733.353 -36733.353 292.17253 292.17253 159849.62 159849.62 90.340135 90.340135 Loop time of 67.6219 on 1 procs for 1000 steps with 8000 atoms Performance: 1.278 ns/day, 18.784 hours/ns, 14.788 timesteps/s 52.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 66.881 | 66.881 | 66.881 | 0.0 | 98.90 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.08603 | 0.08603 | 0.08603 | 0.0 | 0.13 Output | 4.2915e-05 | 4.2915e-05 | 4.2915e-05 | 0.0 | 0.00 Modify | 0.59918 | 0.59918 | 0.59918 | 0.0 | 0.89 Other | | 0.05589 | | | 0.08 Nlocal: 8000 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5038 ave 5038 max 5038 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 226906 ave 226906 max 226906 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 226906 Ave neighs/atom = 28.3633 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 293.157883105195, Press = -1.90215610609117 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.611 | 4.611 | 4.611 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 28000 -36431.261 -36431.261 -36733.353 -36733.353 292.17253 292.17253 159849.62 159849.62 90.340135 90.340135 29000 -36430.159 -36430.159 -36732.25 -36732.25 292.17181 292.17181 159920.13 159920.13 -237.14023 -237.14023 Loop time of 65.1066 on 1 procs for 1000 steps with 8000 atoms Performance: 1.327 ns/day, 18.085 hours/ns, 15.359 timesteps/s 55.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 64.255 | 64.255 | 64.255 | 0.0 | 98.69 Neigh | 0.061224 | 0.061224 | 0.061224 | 0.0 | 0.09 Comm | 0.12665 | 0.12665 | 0.12665 | 0.0 | 0.19 Output | 5.0068e-05 | 5.0068e-05 | 5.0068e-05 | 0.0 | 0.00 Modify | 0.60823 | 0.60823 | 0.60823 | 0.0 | 0.93 Other | | 0.05557 | | | 0.09 Nlocal: 8000 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5050 ave 5050 max 5050 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 227030 ave 227030 max 227030 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 227030 Ave neighs/atom = 28.3788 Neighbor list builds = 1 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 293.170267982487, Press = -1.94190802422712 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.611 | 4.611 | 4.611 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 29000 -36430.159 -36430.159 -36732.25 -36732.25 292.17181 292.17181 159920.13 159920.13 -237.14023 -237.14023 30000 -36420.876 -36420.876 -36726.886 -36726.886 295.96201 295.96201 159794.53 159794.53 206.63547 206.63547 Loop time of 68.9219 on 1 procs for 1000 steps with 8000 atoms Performance: 1.254 ns/day, 19.145 hours/ns, 14.509 timesteps/s 52.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 68.139 | 68.139 | 68.139 | 0.0 | 98.86 Neigh | 0.040586 | 0.040586 | 0.040586 | 0.0 | 0.06 Comm | 0.10676 | 0.10676 | 0.10676 | 0.0 | 0.15 Output | 4.8161e-05 | 4.8161e-05 | 4.8161e-05 | 0.0 | 0.00 Modify | 0.57935 | 0.57935 | 0.57935 | 0.0 | 0.84 Other | | 0.05607 | | | 0.08 Nlocal: 8000 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5035 ave 5035 max 5035 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 226902 ave 226902 max 226902 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 226902 Ave neighs/atom = 28.3627 Neighbor list builds = 1 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 293.131588621878, Press = -1.68505007499032 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.611 | 4.611 | 4.611 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 30000 -36420.876 -36420.876 -36726.886 -36726.886 295.96201 295.96201 159794.53 159794.53 206.63547 206.63547 31000 -36429.298 -36429.298 -36733.81 -36733.81 294.51319 294.51319 159824.47 159824.47 464.72607 464.72607 Loop time of 62.9697 on 1 procs for 1000 steps with 8000 atoms Performance: 1.372 ns/day, 17.492 hours/ns, 15.881 timesteps/s 57.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 62.273 | 62.273 | 62.273 | 0.0 | 98.89 Neigh | 0.041149 | 0.041149 | 0.041149 | 0.0 | 0.07 Comm | 0.067301 | 0.067301 | 0.067301 | 0.0 | 0.11 Output | 3.6955e-05 | 3.6955e-05 | 3.6955e-05 | 0.0 | 0.00 Modify | 0.51234 | 0.51234 | 0.51234 | 0.0 | 0.81 Other | | 0.07602 | | | 0.12 Nlocal: 8000 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5037 ave 5037 max 5037 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 226842 ave 226842 max 226842 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 226842 Ave neighs/atom = 28.3553 Neighbor list builds = 1 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 293.15098165499, Press = -1.22471204949579 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.611 | 4.611 | 4.611 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 31000 -36429.298 -36429.298 -36733.81 -36733.81 294.51319 294.51319 159824.47 159824.47 464.72607 464.72607 32000 -36435.254 -36435.254 -36732.566 -36732.566 287.54843 287.54843 159858.9 159858.9 -117.01739 -117.01739 Loop time of 64.028 on 1 procs for 1000 steps with 8000 atoms Performance: 1.349 ns/day, 17.786 hours/ns, 15.618 timesteps/s 56.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 63.1 | 63.1 | 63.1 | 0.0 | 98.55 Neigh | 0.041722 | 0.041722 | 0.041722 | 0.0 | 0.07 Comm | 0.1474 | 0.1474 | 0.1474 | 0.0 | 0.23 Output | 4.2915e-05 | 4.2915e-05 | 4.2915e-05 | 0.0 | 0.00 Modify | 0.68259 | 0.68259 | 0.68259 | 0.0 | 1.07 Other | | 0.05606 | | | 0.09 Nlocal: 8000 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5051 ave 5051 max 5051 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 227122 ave 227122 max 227122 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 227122 Ave neighs/atom = 28.3903 Neighbor list builds = 1 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 293.154550009792, Press = -0.853926546360367 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.611 | 4.611 | 4.611 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 32000 -36435.254 -36435.254 -36732.566 -36732.566 287.54843 287.54843 159858.9 159858.9 -117.01739 -117.01739 33000 -36421.831 -36421.831 -36728.782 -36728.782 296.87207 296.87207 159985.74 159985.74 -682.02827 -682.02827 Loop time of 62.318 on 1 procs for 1000 steps with 8000 atoms Performance: 1.386 ns/day, 17.311 hours/ns, 16.047 timesteps/s 57.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 61.635 | 61.635 | 61.635 | 0.0 | 98.90 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.045731 | 0.045731 | 0.045731 | 0.0 | 0.07 Output | 4.2915e-05 | 4.2915e-05 | 4.2915e-05 | 0.0 | 0.00 Modify | 0.581 | 0.581 | 0.581 | 0.0 | 0.93 Other | | 0.05627 | | | 0.09 Nlocal: 8000 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5043 ave 5043 max 5043 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 226984 ave 226984 max 226984 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 226984 Ave neighs/atom = 28.373 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 293.151059177049, Press = -1.05493272847034 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.611 | 4.611 | 4.611 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 33000 -36421.831 -36421.831 -36728.782 -36728.782 296.87207 296.87207 159985.74 159985.74 -682.02827 -682.02827 34000 -36427.562 -36427.562 -36729.133 -36729.133 291.66739 291.66739 159811.52 159811.52 300.49775 300.49775 Loop time of 67.7764 on 1 procs for 1000 steps with 8000 atoms Performance: 1.275 ns/day, 18.827 hours/ns, 14.754 timesteps/s 53.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 67.03 | 67.03 | 67.03 | 0.0 | 98.90 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.085959 | 0.085959 | 0.085959 | 0.0 | 0.13 Output | 4.3869e-05 | 4.3869e-05 | 4.3869e-05 | 0.0 | 0.00 Modify | 0.58512 | 0.58512 | 0.58512 | 0.0 | 0.86 Other | | 0.07561 | | | 0.11 Nlocal: 8000 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5040 ave 5040 max 5040 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 226980 ave 226980 max 226980 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 226980 Ave neighs/atom = 28.3725 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 293.189916156275, Press = -1.50570727429005 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.611 | 4.611 | 4.611 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 34000 -36427.562 -36427.562 -36729.133 -36729.133 291.66739 291.66739 159811.52 159811.52 300.49775 300.49775 35000 -36428.952 -36428.952 -36730.602 -36730.602 291.7441 291.7441 159845.62 159845.62 10.855348 10.855348 Loop time of 63.2147 on 1 procs for 1000 steps with 8000 atoms Performance: 1.367 ns/day, 17.560 hours/ns, 15.819 timesteps/s 56.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 62.453 | 62.453 | 62.453 | 0.0 | 98.79 Neigh | 0.039848 | 0.039848 | 0.039848 | 0.0 | 0.06 Comm | 0.085826 | 0.085826 | 0.085826 | 0.0 | 0.14 Output | 3.6955e-05 | 3.6955e-05 | 3.6955e-05 | 0.0 | 0.00 Modify | 0.53972 | 0.53972 | 0.53972 | 0.0 | 0.85 Other | | 0.09642 | | | 0.15 Nlocal: 8000 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5037 ave 5037 max 5037 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 226800 ave 226800 max 226800 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 226800 Ave neighs/atom = 28.35 Neighbor list builds = 1 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 293.168691642036, Press = -2.36513381701607 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.611 | 4.611 | 4.611 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 35000 -36428.952 -36428.952 -36730.602 -36730.602 291.7441 291.7441 159845.62 159845.62 10.855348 10.855348 36000 -36423.47 -36423.47 -36729.383 -36729.383 295.86773 295.86773 159843.03 159843.03 -80.070703 -80.070703 Loop time of 60.8598 on 1 procs for 1000 steps with 8000 atoms Performance: 1.420 ns/day, 16.906 hours/ns, 16.431 timesteps/s 58.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 60.117 | 60.117 | 60.117 | 0.0 | 98.78 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.086118 | 0.086118 | 0.086118 | 0.0 | 0.14 Output | 4.3869e-05 | 4.3869e-05 | 4.3869e-05 | 0.0 | 0.00 Modify | 0.56965 | 0.56965 | 0.56965 | 0.0 | 0.94 Other | | 0.08677 | | | 0.14 Nlocal: 8000 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5045 ave 5045 max 5045 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 226944 ave 226944 max 226944 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 226944 Ave neighs/atom = 28.368 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 293.154256367261, Press = -2.15541330523814 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.611 | 4.611 | 4.611 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 36000 -36423.47 -36423.47 -36729.383 -36729.383 295.86773 295.86773 159843.03 159843.03 -80.070703 -80.070703 37000 -36427.303 -36427.303 -36732.579 -36732.579 295.25166 295.25166 159807.65 159807.65 144.24594 144.24594 Loop time of 56.1775 on 1 procs for 1000 steps with 8000 atoms Performance: 1.538 ns/day, 15.605 hours/ns, 17.801 timesteps/s 63.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 55.556 | 55.556 | 55.556 | 0.0 | 98.89 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.045625 | 0.045625 | 0.045625 | 0.0 | 0.08 Output | 4.3154e-05 | 4.3154e-05 | 4.3154e-05 | 0.0 | 0.00 Modify | 0.49938 | 0.49938 | 0.49938 | 0.0 | 0.89 Other | | 0.07681 | | | 0.14 Nlocal: 8000 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5044 ave 5044 max 5044 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 226950 ave 226950 max 226950 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 226950 Ave neighs/atom = 28.3687 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 293.146053831999, Press = -1.34149215159028 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.611 | 4.611 | 4.611 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 37000 -36427.303 -36427.303 -36732.579 -36732.579 295.25166 295.25166 159807.65 159807.65 144.24594 144.24594 38000 -36436.038 -36436.038 -36738.407 -36738.407 292.4403 292.4403 159985.58 159985.58 -736.23544 -736.23544 Loop time of 56.2226 on 1 procs for 1000 steps with 8000 atoms Performance: 1.537 ns/day, 15.617 hours/ns, 17.786 timesteps/s 64.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 55.491 | 55.491 | 55.491 | 0.0 | 98.70 Neigh | 0.076953 | 0.076953 | 0.076953 | 0.0 | 0.14 Comm | 0.072296 | 0.072296 | 0.072296 | 0.0 | 0.13 Output | 7.4863e-05 | 7.4863e-05 | 7.4863e-05 | 0.0 | 0.00 Modify | 0.48519 | 0.48519 | 0.48519 | 0.0 | 0.86 Other | | 0.09726 | | | 0.17 Nlocal: 8000 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5053 ave 5053 max 5053 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 226912 ave 226912 max 226912 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 226912 Ave neighs/atom = 28.364 Neighbor list builds = 3 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 293.13821330609, Press = -1.63209838670955 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.611 | 4.611 | 4.611 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 38000 -36436.038 -36436.038 -36738.407 -36738.407 292.4403 292.4403 159985.58 159985.58 -736.23544 -736.23544 39000 -36425.171 -36425.171 -36730.991 -36730.991 295.77769 295.77769 159799.67 159799.67 546.34775 546.34775 Loop time of 58.691 on 1 procs for 1000 steps with 8000 atoms Performance: 1.472 ns/day, 16.303 hours/ns, 17.038 timesteps/s 61.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 57.918 | 57.918 | 57.918 | 0.0 | 98.68 Neigh | 0.041175 | 0.041175 | 0.041175 | 0.0 | 0.07 Comm | 0.087686 | 0.087686 | 0.087686 | 0.0 | 0.15 Output | 7.4148e-05 | 7.4148e-05 | 7.4148e-05 | 0.0 | 0.00 Modify | 0.54866 | 0.54866 | 0.54866 | 0.0 | 0.93 Other | | 0.09571 | | | 0.16 Nlocal: 8000 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5044 ave 5044 max 5044 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 226916 ave 226916 max 226916 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 226916 Ave neighs/atom = 28.3645 Neighbor list builds = 1 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 293.121518428463, Press = -1.76811490697414 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.611 | 4.611 | 4.611 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 39000 -36425.171 -36425.171 -36730.991 -36730.991 295.77769 295.77769 159799.67 159799.67 546.34775 546.34775 40000 -36421.349 -36421.349 -36730.261 -36730.261 298.76798 298.76798 159739.73 159739.73 434.02512 434.02512 Loop time of 68.0916 on 1 procs for 1000 steps with 8000 atoms Performance: 1.269 ns/day, 18.914 hours/ns, 14.686 timesteps/s 52.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 67.273 | 67.273 | 67.273 | 0.0 | 98.80 Neigh | 0.099531 | 0.099531 | 0.099531 | 0.0 | 0.15 Comm | 0.085701 | 0.085701 | 0.085701 | 0.0 | 0.13 Output | 4.3869e-05 | 4.3869e-05 | 4.3869e-05 | 0.0 | 0.00 Modify | 0.57843 | 0.57843 | 0.57843 | 0.0 | 0.85 Other | | 0.05487 | | | 0.08 Nlocal: 8000 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5043 ave 5043 max 5043 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 227158 ave 227158 max 227158 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 227158 Ave neighs/atom = 28.3947 Neighbor list builds = 3 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 293.141317721888, Press = -1.37277123122957 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.611 | 4.611 | 4.611 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 40000 -36421.349 -36421.349 -36730.261 -36730.261 298.76798 298.76798 159739.73 159739.73 434.02512 434.02512 41000 -36428.887 -36428.887 -36731.303 -36731.303 292.48508 292.48508 159975.82 159975.82 -631.68788 -631.68788 Loop time of 68.8692 on 1 procs for 1000 steps with 8000 atoms Performance: 1.255 ns/day, 19.130 hours/ns, 14.520 timesteps/s 52.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 68.066 | 68.066 | 68.066 | 0.0 | 98.83 Neigh | 0.12063 | 0.12063 | 0.12063 | 0.0 | 0.18 Comm | 0.067292 | 0.067292 | 0.067292 | 0.0 | 0.10 Output | 4.4107e-05 | 4.4107e-05 | 4.4107e-05 | 0.0 | 0.00 Modify | 0.5202 | 0.5202 | 0.5202 | 0.0 | 0.76 Other | | 0.09491 | | | 0.14 Nlocal: 8000 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5061 ave 5061 max 5061 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 226908 ave 226908 max 226908 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 226908 Ave neighs/atom = 28.3635 Neighbor list builds = 3 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 293.171858715823, Press = -1.14951605804282 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.611 | 4.611 | 4.611 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 41000 -36428.887 -36428.887 -36731.303 -36731.303 292.48508 292.48508 159975.82 159975.82 -631.68788 -631.68788 42000 -36422.294 -36422.294 -36727.197 -36727.197 294.89129 294.89129 159864.31 159864.31 -164.815 -164.815 Loop time of 67.1034 on 1 procs for 1000 steps with 8000 atoms Performance: 1.288 ns/day, 18.640 hours/ns, 14.902 timesteps/s 53.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 66.41 | 66.41 | 66.41 | 0.0 | 98.97 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.084668 | 0.084668 | 0.084668 | 0.0 | 0.13 Output | 4.22e-05 | 4.22e-05 | 4.22e-05 | 0.0 | 0.00 Modify | 0.57365 | 0.57365 | 0.57365 | 0.0 | 0.85 Other | | 0.03541 | | | 0.05 Nlocal: 8000 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5036 ave 5036 max 5036 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 226852 ave 226852 max 226852 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 226852 Ave neighs/atom = 28.3565 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 293.190645483776, Press = -1.1030550327916 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.611 | 4.611 | 4.611 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 42000 -36422.294 -36422.294 -36727.197 -36727.197 294.89129 294.89129 159864.31 159864.31 -164.815 -164.815 43000 -36426.998 -36426.998 -36726.161 -36726.161 289.33904 289.33904 159848.85 159848.85 -130.19088 -130.19088 Loop time of 70.3926 on 1 procs for 1000 steps with 8000 atoms Performance: 1.227 ns/day, 19.553 hours/ns, 14.206 timesteps/s 50.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 69.429 | 69.429 | 69.429 | 0.0 | 98.63 Neigh | 0.039848 | 0.039848 | 0.039848 | 0.0 | 0.06 Comm | 0.10645 | 0.10645 | 0.10645 | 0.0 | 0.15 Output | 4.4107e-05 | 4.4107e-05 | 4.4107e-05 | 0.0 | 0.00 Modify | 0.66062 | 0.66062 | 0.66062 | 0.0 | 0.94 Other | | 0.1563 | | | 0.22 Nlocal: 8000 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5054 ave 5054 max 5054 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 226984 ave 226984 max 226984 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 226984 Ave neighs/atom = 28.373 Neighbor list builds = 1 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 293.174707670405, Press = -1.8319135360276 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.611 | 4.611 | 4.611 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 43000 -36426.998 -36426.998 -36726.161 -36726.161 289.33904 289.33904 159848.85 159848.85 -130.19088 -130.19088 44000 -36431.14 -36431.14 -36734.345 -36734.345 293.24822 293.24822 159861.66 159861.66 19.438532 19.438532 Loop time of 63.8658 on 1 procs for 1000 steps with 8000 atoms Performance: 1.353 ns/day, 17.741 hours/ns, 15.658 timesteps/s 56.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 63.132 | 63.132 | 63.132 | 0.0 | 98.85 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.066291 | 0.066291 | 0.066291 | 0.0 | 0.10 Output | 4.2915e-05 | 4.2915e-05 | 4.2915e-05 | 0.0 | 0.00 Modify | 0.57101 | 0.57101 | 0.57101 | 0.0 | 0.89 Other | | 0.09657 | | | 0.15 Nlocal: 8000 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5056 ave 5056 max 5056 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 227174 ave 227174 max 227174 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 227174 Ave neighs/atom = 28.3968 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 293.170434522699, Press = -1.29174397802754 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.611 | 4.611 | 4.611 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 44000 -36431.14 -36431.14 -36734.345 -36734.345 293.24822 293.24822 159861.66 159861.66 19.438532 19.438532 45000 -36429.542 -36429.542 -36732.697 -36732.697 293.20032 293.20032 159803.26 159803.26 143.06236 143.06236 Loop time of 67.7949 on 1 procs for 1000 steps with 8000 atoms Performance: 1.274 ns/day, 18.832 hours/ns, 14.750 timesteps/s 53.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 67.057 | 67.057 | 67.057 | 0.0 | 98.91 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.10606 | 0.10606 | 0.10606 | 0.0 | 0.16 Output | 4.3869e-05 | 4.3869e-05 | 4.3869e-05 | 0.0 | 0.00 Modify | 0.57526 | 0.57526 | 0.57526 | 0.0 | 0.85 Other | | 0.05616 | | | 0.08 Nlocal: 8000 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5040 ave 5040 max 5040 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 226770 ave 226770 max 226770 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 226770 Ave neighs/atom = 28.3463 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 293.168165282239, Press = -0.94475446553882 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.611 | 4.611 | 4.611 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 45000 -36429.542 -36429.542 -36732.697 -36732.697 293.20032 293.20032 159803.26 159803.26 143.06236 143.06236 46000 -36424.694 -36424.694 -36727.905 -36727.905 293.25443 293.25443 159861.93 159861.93 -212.72337 -212.72337 Loop time of 73.8847 on 1 procs for 1000 steps with 8000 atoms Performance: 1.169 ns/day, 20.524 hours/ns, 13.535 timesteps/s 48.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 73.154 | 73.154 | 73.154 | 0.0 | 99.01 Neigh | 0.061325 | 0.061325 | 0.061325 | 0.0 | 0.08 Comm | 0.075401 | 0.075401 | 0.075401 | 0.0 | 0.10 Output | 4.9829e-05 | 4.9829e-05 | 4.9829e-05 | 0.0 | 0.00 Modify | 0.53901 | 0.53901 | 0.53901 | 0.0 | 0.73 Other | | 0.05521 | | | 0.07 Nlocal: 8000 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5045 ave 5045 max 5045 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 227038 ave 227038 max 227038 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 227038 Ave neighs/atom = 28.3798 Neighbor list builds = 2 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 293.177777366957, Press = -1.03831660033855 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.611 | 4.611 | 4.611 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 46000 -36424.694 -36424.694 -36727.905 -36727.905 293.25443 293.25443 159861.93 159861.93 -212.72337 -212.72337 47000 -36429.428 -36429.428 -36731.279 -36731.279 291.93974 291.93974 159882.4 159882.4 -355.86347 -355.86347 Loop time of 79.4791 on 1 procs for 1000 steps with 8000 atoms Performance: 1.087 ns/day, 22.078 hours/ns, 12.582 timesteps/s 45.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 78.485 | 78.485 | 78.485 | 0.0 | 98.75 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.064655 | 0.064655 | 0.064655 | 0.0 | 0.08 Output | 0.020089 | 0.020089 | 0.020089 | 0.0 | 0.03 Modify | 0.85434 | 0.85434 | 0.85434 | 0.0 | 1.07 Other | | 0.05477 | | | 0.07 Nlocal: 8000 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5056 ave 5056 max 5056 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 226964 ave 226964 max 226964 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 226964 Ave neighs/atom = 28.3705 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 293.165882866048, Press = -1.14300238427575 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.611 | 4.611 | 4.611 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 47000 -36429.428 -36429.428 -36731.279 -36731.279 291.93974 291.93974 159882.4 159882.4 -355.86347 -355.86347 48000 -36432.767 -36432.767 -36731.779 -36731.779 289.19345 289.19345 159764.48 159764.48 416.89616 416.89616 Loop time of 79.8643 on 1 procs for 1000 steps with 8000 atoms Performance: 1.082 ns/day, 22.185 hours/ns, 12.521 timesteps/s 45.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 78.859 | 78.859 | 78.859 | 0.0 | 98.74 Neigh | 0.098712 | 0.098712 | 0.098712 | 0.0 | 0.12 Comm | 0.085834 | 0.085834 | 0.085834 | 0.0 | 0.11 Output | 4.3154e-05 | 4.3154e-05 | 4.3154e-05 | 0.0 | 0.00 Modify | 0.7465 | 0.7465 | 0.7465 | 0.0 | 0.93 Other | | 0.07451 | | | 0.09 Nlocal: 8000 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5029 ave 5029 max 5029 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 226946 ave 226946 max 226946 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 226946 Ave neighs/atom = 28.3682 Neighbor list builds = 2 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 293.126828280541, Press = -0.620855852476029 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.611 | 4.611 | 4.611 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 48000 -36432.767 -36432.767 -36731.779 -36731.779 289.19345 289.19345 159764.48 159764.48 416.89616 416.89616 49000 -36428.091 -36428.091 -36728.6 -36728.6 290.64055 290.64055 159931.87 159931.87 -540.74328 -540.74328 Loop time of 77.925 on 1 procs for 1000 steps with 8000 atoms Performance: 1.109 ns/day, 21.646 hours/ns, 12.833 timesteps/s 46.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 77.088 | 77.088 | 77.088 | 0.0 | 98.93 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.10445 | 0.10445 | 0.10445 | 0.0 | 0.13 Output | 4.5061e-05 | 4.5061e-05 | 4.5061e-05 | 0.0 | 0.00 Modify | 0.65733 | 0.65733 | 0.65733 | 0.0 | 0.84 Other | | 0.07532 | | | 0.10 Nlocal: 8000 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5038 ave 5038 max 5038 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 227006 ave 227006 max 227006 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 227006 Ave neighs/atom = 28.3758 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 293.125030161516, Press = -1.23591691684997 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.611 | 4.611 | 4.611 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 49000 -36428.091 -36428.091 -36728.6 -36728.6 290.64055 290.64055 159931.87 159931.87 -540.74328 -540.74328 50000 -36426.908 -36426.908 -36727.731 -36727.731 290.94476 290.94476 159773.82 159773.82 403.81008 403.81008 Loop time of 78.8331 on 1 procs for 1000 steps with 8000 atoms Performance: 1.096 ns/day, 21.898 hours/ns, 12.685 timesteps/s 45.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 77.947 | 77.947 | 77.947 | 0.0 | 98.88 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.084618 | 0.084618 | 0.084618 | 0.0 | 0.11 Output | 4.3869e-05 | 4.3869e-05 | 4.3869e-05 | 0.0 | 0.00 Modify | 0.6955 | 0.6955 | 0.6955 | 0.0 | 0.88 Other | | 0.1055 | | | 0.13 Nlocal: 8000 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5031 ave 5031 max 5031 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 226842 ave 226842 max 226842 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 226842 Ave neighs/atom = 28.3553 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 293.131456982401, Press = -1.27117110982383 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.611 | 4.611 | 4.611 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 50000 -36426.908 -36426.908 -36727.731 -36727.731 290.94476 290.94476 159773.82 159773.82 403.81008 403.81008 51000 -36432.577 -36432.577 -36733.04 -36733.04 290.59659 290.59659 159776.62 159776.62 465.84537 465.84537 Loop time of 81.3011 on 1 procs for 1000 steps with 8000 atoms Performance: 1.063 ns/day, 22.584 hours/ns, 12.300 timesteps/s 43.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 80.287 | 80.287 | 80.287 | 0.0 | 98.75 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.084361 | 0.084361 | 0.084361 | 0.0 | 0.10 Output | 4.3869e-05 | 4.3869e-05 | 4.3869e-05 | 0.0 | 0.00 Modify | 0.83441 | 0.83441 | 0.83441 | 0.0 | 1.03 Other | | 0.09558 | | | 0.12 Nlocal: 8000 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5048 ave 5048 max 5048 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 226938 ave 226938 max 226938 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 226938 Ave neighs/atom = 28.3672 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 293.128452599044, Press = -1.01374666572273 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.611 | 4.611 | 4.611 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 51000 -36432.577 -36432.577 -36733.04 -36733.04 290.59659 290.59659 159776.62 159776.62 465.84537 465.84537 52000 -36428.964 -36428.964 -36732.149 -36732.149 293.2291 293.2291 159874.33 159874.33 -15.923899 -15.923899 Loop time of 78.4866 on 1 procs for 1000 steps with 8000 atoms Performance: 1.101 ns/day, 21.802 hours/ns, 12.741 timesteps/s 45.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 77.576 | 77.576 | 77.576 | 0.0 | 98.84 Neigh | 0.040901 | 0.040901 | 0.040901 | 0.0 | 0.05 Comm | 0.11498 | 0.11498 | 0.11498 | 0.0 | 0.15 Output | 4.2915e-05 | 4.2915e-05 | 4.2915e-05 | 0.0 | 0.00 Modify | 0.64018 | 0.64018 | 0.64018 | 0.0 | 0.82 Other | | 0.1148 | | | 0.15 Nlocal: 8000 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5051 ave 5051 max 5051 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 226816 ave 226816 max 226816 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 226816 Ave neighs/atom = 28.352 Neighbor list builds = 1 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 293.139477639645, Press = -1.19473761415868 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.611 | 4.611 | 4.611 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 52000 -36428.964 -36428.964 -36732.149 -36732.149 293.2291 293.2291 159874.33 159874.33 -15.923899 -15.923899 53000 -36428.349 -36428.349 -36729.292 -36729.292 291.0612 291.0612 159964.52 159964.52 -430.84093 -430.84093 Loop time of 77.6006 on 1 procs for 1000 steps with 8000 atoms Performance: 1.113 ns/day, 21.556 hours/ns, 12.887 timesteps/s 46.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 76.713 | 76.713 | 76.713 | 0.0 | 98.86 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.064498 | 0.064498 | 0.064498 | 0.0 | 0.08 Output | 4.5061e-05 | 4.5061e-05 | 4.5061e-05 | 0.0 | 0.00 Modify | 0.78824 | 0.78824 | 0.78824 | 0.0 | 1.02 Other | | 0.03484 | | | 0.04 Nlocal: 8000 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5034 ave 5034 max 5034 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 226830 ave 226830 max 226830 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 226830 Ave neighs/atom = 28.3538 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 293.139070649154, Press = -0.665630894303207 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.611 | 4.611 | 4.611 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 53000 -36428.349 -36428.349 -36729.292 -36729.292 291.0612 291.0612 159964.52 159964.52 -430.84093 -430.84093 54000 -36429.178 -36429.178 -36729.041 -36729.041 290.01714 290.01714 159901.82 159901.82 -261.30994 -261.30994 Loop time of 73.9919 on 1 procs for 1000 steps with 8000 atoms Performance: 1.168 ns/day, 20.553 hours/ns, 13.515 timesteps/s 48.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 73.175 | 73.175 | 73.175 | 0.0 | 98.90 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.084607 | 0.084607 | 0.084607 | 0.0 | 0.11 Output | 4.2915e-05 | 4.2915e-05 | 4.2915e-05 | 0.0 | 0.00 Modify | 0.67708 | 0.67708 | 0.67708 | 0.0 | 0.92 Other | | 0.05495 | | | 0.07 Nlocal: 8000 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5047 ave 5047 max 5047 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 226794 ave 226794 max 226794 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 226794 Ave neighs/atom = 28.3493 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 293.126146795123, Press = -0.708773427487973 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.611 | 4.611 | 4.611 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 54000 -36429.178 -36429.178 -36729.041 -36729.041 290.01714 290.01714 159901.82 159901.82 -261.30994 -261.30994 55000 -36423.798 -36423.798 -36726.553 -36726.553 292.81279 292.81279 159980.18 159980.18 -752.13346 -752.13346 Loop time of 85.1365 on 1 procs for 1000 steps with 8000 atoms Performance: 1.015 ns/day, 23.649 hours/ns, 11.746 timesteps/s 42.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 84.019 | 84.019 | 84.019 | 0.0 | 98.69 Neigh | 0.12143 | 0.12143 | 0.12143 | 0.0 | 0.14 Comm | 0.12744 | 0.12744 | 0.12744 | 0.0 | 0.15 Output | 4.2915e-05 | 4.2915e-05 | 4.2915e-05 | 0.0 | 0.00 Modify | 0.83437 | 0.83437 | 0.83437 | 0.0 | 0.98 Other | | 0.03399 | | | 0.04 Nlocal: 8000 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5038 ave 5038 max 5038 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 226994 ave 226994 max 226994 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 226994 Ave neighs/atom = 28.3742 Neighbor list builds = 2 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 293.127034628755, Press = -0.923340416053231 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.611 | 4.611 | 4.611 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 55000 -36423.798 -36423.798 -36726.553 -36726.553 292.81279 292.81279 159980.18 159980.18 -752.13346 -752.13346 56000 -36428.953 -36428.953 -36730.779 -36730.779 291.91474 291.91474 159883.84 159883.84 -128.79216 -128.79216 Loop time of 85.3158 on 1 procs for 1000 steps with 8000 atoms Performance: 1.013 ns/day, 23.699 hours/ns, 11.721 timesteps/s 41.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 84.155 | 84.155 | 84.155 | 0.0 | 98.64 Neigh | 0.19404 | 0.19404 | 0.19404 | 0.0 | 0.23 Comm | 0.10412 | 0.10412 | 0.10412 | 0.0 | 0.12 Output | 6.7949e-05 | 6.7949e-05 | 6.7949e-05 | 0.0 | 0.00 Modify | 0.77069 | 0.77069 | 0.77069 | 0.0 | 0.90 Other | | 0.09151 | | | 0.11 Nlocal: 8000 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5052 ave 5052 max 5052 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 226764 ave 226764 max 226764 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 226764 Ave neighs/atom = 28.3455 Neighbor list builds = 4 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 293.111893750298, Press = -0.885106078747877 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.611 | 4.611 | 4.611 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 56000 -36428.953 -36428.953 -36730.779 -36730.779 291.91474 291.91474 159883.84 159883.84 -128.79216 -128.79216 57000 -36429.153 -36429.153 -36730.386 -36730.386 291.34201 291.34201 159998.75 159998.75 -871.29935 -871.29935 Loop time of 86.2875 on 1 procs for 1000 steps with 8000 atoms Performance: 1.001 ns/day, 23.969 hours/ns, 11.589 timesteps/s 41.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 85.398 | 85.398 | 85.398 | 0.0 | 98.97 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.12355 | 0.12355 | 0.12355 | 0.0 | 0.14 Output | 4.3869e-05 | 4.3869e-05 | 4.3869e-05 | 0.0 | 0.00 Modify | 0.6715 | 0.6715 | 0.6715 | 0.0 | 0.78 Other | | 0.09414 | | | 0.11 Nlocal: 8000 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5047 ave 5047 max 5047 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 226870 ave 226870 max 226870 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 226870 Ave neighs/atom = 28.3588 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 293.120295993275, Press = -0.560123220598228 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.611 | 4.611 | 4.611 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 57000 -36429.153 -36429.153 -36730.386 -36730.386 291.34201 291.34201 159998.75 159998.75 -871.29935 -871.29935 58000 -36427.714 -36427.714 -36731.617 -36731.617 293.92389 293.92389 159967.43 159967.43 -872.5934 -872.5934 Loop time of 84.9751 on 1 procs for 1000 steps with 8000 atoms Performance: 1.017 ns/day, 23.604 hours/ns, 11.768 timesteps/s 42.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 84.041 | 84.041 | 84.041 | 0.0 | 98.90 Neigh | 0.10017 | 0.10017 | 0.10017 | 0.0 | 0.12 Comm | 0.10419 | 0.10419 | 0.10419 | 0.0 | 0.12 Output | 3.8147e-05 | 3.8147e-05 | 3.8147e-05 | 0.0 | 0.00 Modify | 0.63117 | 0.63117 | 0.63117 | 0.0 | 0.74 Other | | 0.09824 | | | 0.12 Nlocal: 8000 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5047 ave 5047 max 5047 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 226880 ave 226880 max 226880 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 226880 Ave neighs/atom = 28.36 Neighbor list builds = 2 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 293.102696011702, Press = -0.962087469260184 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.611 | 4.611 | 4.611 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 58000 -36427.714 -36427.714 -36731.617 -36731.617 293.92389 293.92389 159967.43 159967.43 -872.5934 -872.5934 59000 -36424.194 -36424.194 -36726.583 -36726.583 292.45984 292.45984 159907.7 159907.7 -119.79563 -119.79563 Loop time of 83.1926 on 1 procs for 1000 steps with 8000 atoms Performance: 1.039 ns/day, 23.109 hours/ns, 12.020 timesteps/s 43.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 82.211 | 82.211 | 82.211 | 0.0 | 98.82 Neigh | 0.040443 | 0.040443 | 0.040443 | 0.0 | 0.05 Comm | 0.1042 | 0.1042 | 0.1042 | 0.0 | 0.13 Output | 3.6001e-05 | 3.6001e-05 | 3.6001e-05 | 0.0 | 0.00 Modify | 0.76219 | 0.76219 | 0.76219 | 0.0 | 0.92 Other | | 0.07424 | | | 0.09 Nlocal: 8000 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5046 ave 5046 max 5046 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 226828 ave 226828 max 226828 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 226828 Ave neighs/atom = 28.3535 Neighbor list builds = 1 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 293.089977283926, Press = -0.382252487462776 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.611 | 4.611 | 4.611 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 59000 -36424.194 -36424.194 -36726.583 -36726.583 292.45984 292.45984 159907.7 159907.7 -119.79563 -119.79563 60000 -36433.06 -36433.06 -36732.514 -36732.514 289.62132 289.62132 159892.07 159892.07 -172.68588 -172.68588 Loop time of 81.2163 on 1 procs for 1000 steps with 8000 atoms Performance: 1.064 ns/day, 22.560 hours/ns, 12.313 timesteps/s 44.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 80.437 | 80.437 | 80.437 | 0.0 | 99.04 Neigh | 0.039388 | 0.039388 | 0.039388 | 0.0 | 0.05 Comm | 0.064085 | 0.064085 | 0.064085 | 0.0 | 0.08 Output | 4.6015e-05 | 4.6015e-05 | 4.6015e-05 | 0.0 | 0.00 Modify | 0.62163 | 0.62163 | 0.62163 | 0.0 | 0.77 Other | | 0.05428 | | | 0.07 Nlocal: 8000 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5036 ave 5036 max 5036 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 226708 ave 226708 max 226708 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 226708 Ave neighs/atom = 28.3385 Neighbor list builds = 1 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 293.065519365407, Press = -0.853149067113791 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.611 | 4.611 | 4.611 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 60000 -36433.06 -36433.06 -36732.514 -36732.514 289.62132 289.62132 159892.07 159892.07 -172.68588 -172.68588 61000 -36430.12 -36430.12 -36733.955 -36733.955 293.85826 293.85826 159741.93 159741.93 771.30699 771.30699 Loop time of 76.6609 on 1 procs for 1000 steps with 8000 atoms Performance: 1.127 ns/day, 21.295 hours/ns, 13.044 timesteps/s 46.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 75.725 | 75.725 | 75.725 | 0.0 | 98.78 Neigh | 0.041033 | 0.041033 | 0.041033 | 0.0 | 0.05 Comm | 0.064685 | 0.064685 | 0.064685 | 0.0 | 0.08 Output | 4.2915e-05 | 4.2915e-05 | 4.2915e-05 | 0.0 | 0.00 Modify | 0.75603 | 0.75603 | 0.75603 | 0.0 | 0.99 Other | | 0.07455 | | | 0.10 Nlocal: 8000 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5037 ave 5037 max 5037 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 226942 ave 226942 max 226942 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 226942 Ave neighs/atom = 28.3678 Neighbor list builds = 1 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 293.072434327731, Press = -0.860976316297258 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.611 | 4.611 | 4.611 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 61000 -36430.12 -36430.12 -36733.955 -36733.955 293.85826 293.85826 159741.93 159741.93 771.30699 771.30699 62000 -36421.145 -36421.145 -36727.83 -36727.83 296.61433 296.61433 159839.7 159839.7 -41.03125 -41.03125 Loop time of 74.7504 on 1 procs for 1000 steps with 8000 atoms Performance: 1.156 ns/day, 20.764 hours/ns, 13.378 timesteps/s 47.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 73.889 | 73.889 | 73.889 | 0.0 | 98.85 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.088265 | 0.088265 | 0.088265 | 0.0 | 0.12 Output | 4.2915e-05 | 4.2915e-05 | 4.2915e-05 | 0.0 | 0.00 Modify | 0.73804 | 0.73804 | 0.73804 | 0.0 | 0.99 Other | | 0.03513 | | | 0.05 Nlocal: 8000 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5044 ave 5044 max 5044 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 226926 ave 226926 max 226926 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 226926 Ave neighs/atom = 28.3657 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${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_T293.15.out" else "print 'not_converged' file output/vol_T293.15.out" print '${V}' file output/vol_T293.15.out 159863.328975951 print "LAMMPS calculation completed" LAMMPS calculation completed quit 0