# Variables that can be adjusted by kim-lammps-preprocessor to switch unit sets for # Simulator Models variable _u_distance equal 1.0 variable _u_energy equal 1.0 variable _u_mass equal 1.0 variable _u_time equal 1.0 variable _u_pressure equal 1.0 variable _u_temperature equal 1.0 # This line may be swapped out by kim-lammps-preprocessor if running against a Simulator # Model whose atom_style is not 'atomic' atom_style atomic # periodic boundary conditions along all three dimensions boundary p p p # Set neighbor skin variable neigh_skin equal 2.0*${_u_distance} variable neigh_skin equal 2.0*1 neighbor ${neigh_skin} bin neighbor 2 bin # create a supercell with cubic lattice (fcc, bcc, sc, or diamond) # using 10*10*10 conventional (orthogonal) unit cells variable latticeconst_converted equal 3.592786550521851*${_u_distance} variable latticeconst_converted equal 3.592786550521851*1 lattice fcc ${latticeconst_converted} lattice fcc 3.59278655052185 Lattice spacing in x,y,z = 3.59279 3.59279 3.59279 region simbox block 0 10 0 10 0 10 units lattice create_box 1 simbox Created orthogonal box = (0 0 0) to (35.9279 35.9279 35.9279) 1 by 1 by 1 MPI processor grid create_atoms 1 box Created 4000 atoms create_atoms CPU = 0.000384808 secs variable mass_converted equal 63.546*${_u_mass} variable mass_converted equal 63.546*1 # specify which KIM Model to use pair_style kim EMT_Asap_Standard_JacobsenStoltzeNorskov_1996_Cu__MO_396616545191_001 pair_coeff * * Cu mass 1 ${mass_converted} mass 1 63.546 # initial volume variable v equal vol # assign formula variable V0 equal ${v} # evaluate initial value variable V0 equal 46376.1026745624 variable V0_metal equal ${V0}/(${_u_distance}*${_u_distance}*${_u_distance}) variable V0_metal equal 46376.1026745624/(${_u_distance}*${_u_distance}*${_u_distance}) variable V0_metal equal 46376.1026745624/(1*${_u_distance}*${_u_distance}) variable V0_metal equal 46376.1026745624/(1*1*${_u_distance}) variable V0_metal equal 46376.1026745624/(1*1*1) variable V0_metal_times1000 equal ${V0_metal}*1000 variable V0_metal_times1000 equal 46376.1026745624*1000 print "Initial system volume: ${V0_metal} Angstroms^3" Initial system volume: 46376.1026745624 Angstroms^3 # set the time step to 0.001 picoseconds variable timestep_converted equal 0.001*${_u_time} variable timestep_converted equal 0.001*1 timestep ${timestep_converted} timestep 0.001 variable temp_converted equal 333.15*${_u_temperature} variable temp_converted equal 333.15*1 variable Tdamp_converted equal 0.1*${_u_time} variable Tdamp_converted equal 0.1*1 variable press_converted equal 0.0*${_u_pressure} variable press_converted equal 0.0*1 variable Pdamp_converted equal 1*${_u_time} variable Pdamp_converted equal 1*1 # create initial velocities consistent with the chosen temperature velocity all create ${temp_converted} 17 mom yes rot yes velocity all create 333.15 17 mom yes rot yes # set NPT ensemble for all atoms fix ensemble all npt temp ${temp_converted} ${temp_converted} ${Tdamp_converted} iso ${press_converted} ${press_converted} ${Pdamp_converted} fix ensemble all npt temp 333.15 ${temp_converted} ${Tdamp_converted} iso ${press_converted} ${press_converted} ${Pdamp_converted} fix ensemble all npt temp 333.15 333.15 ${Tdamp_converted} iso ${press_converted} ${press_converted} ${Pdamp_converted} fix ensemble all npt temp 333.15 333.15 0.1 iso ${press_converted} ${press_converted} ${Pdamp_converted} fix ensemble all npt temp 333.15 333.15 0.1 iso 0 ${press_converted} ${Pdamp_converted} fix ensemble all npt temp 333.15 333.15 0.1 iso 0 0 ${Pdamp_converted} fix ensemble all npt temp 333.15 333.15 0.1 iso 0 0 1 # compute the time averages of pressure, temperature, and volume, respectively # ignore the first 5000 timesteps variable etotal_metal equal etotal/${_u_energy} variable etotal_metal equal etotal/1 variable pe_metal equal pe/${_u_energy} variable pe_metal equal pe/1 variable T_metal equal temp/${_u_temperature} variable T_metal equal temp/1 variable V_metal equal vol/(${_u_distance}*${_u_distance}*${_u_distance}) variable V_metal equal vol/(1*${_u_distance}*${_u_distance}) variable V_metal equal vol/(1*1*${_u_distance}) variable V_metal equal vol/(1*1*1) variable P_metal equal press/${_u_pressure} variable P_metal equal press/1 fix avgmyTemp all ave/time 5 20 100 v_T_metal ave running start 5000 fix avgmyPress all ave/time 5 20 100 v_P_metal ave running start 5000 fix avgmyVol all ave/time 5 20 100 v_V_metal ave running start 5000 # extract fix quantities into variables so they can be used in if-else logic later. variable T equal f_avgmyTemp variable P equal f_avgmyPress variable V equal f_avgmyVol # set error bounds for temperature and pressure in original metal units (K and bar) variable T_low equal "333.15 - 0.2" variable T_up equal "333.15 + 0.2" variable P_low equal "0.0 - 0.2" variable P_up equal "0.0 + 0.2" # print to logfile every 1000 timesteps thermo_style custom step etotal v_etotal_metal pe v_pe_metal temp v_T_metal vol v_V_metal press v_P_metal thermo 1000 # Run a simulation for at most 2000*1000 timesteps. At each 1000th time step, check # whether the temperature and pressure have converged. If yes, break. label top variable a loop 2000 run 1000 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6.98409 ghost atom cutoff = 6.98409 binsize = 3.49204, bins = 11 11 11 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6.98409 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Per MPI rank memory allocation (min/avg/max) = 5.369 | 5.369 | 5.369 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 0 -13874.163 -13874.163 -14046.372 -14046.372 333.15 333.15 46376.103 46376.103 3966.191 3966.191 1000 -13683.273 -13683.273 -13859.978 -13859.978 341.84867 341.84867 47271.519 47271.519 2114.2817 2114.2817 Loop time of 66.8097 on 1 procs for 1000 steps with 4000 atoms Performance: 1.293 ns/day, 18.558 hours/ns, 14.968 timesteps/s 38.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 66.382 | 66.382 | 66.382 | 0.0 | 99.36 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.077096 | 0.077096 | 0.077096 | 0.0 | 0.12 Output | 3.6001e-05 | 3.6001e-05 | 3.6001e-05 | 0.0 | 0.00 Modify | 0.33116 | 0.33116 | 0.33116 | 0.0 | 0.50 Other | | 0.01911 | | | 0.03 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 536000 ave 536000 max 536000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 536000 Ave neighs/atom = 134 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 0, Press = 0 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.369 | 5.369 | 5.369 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 1000 -13683.273 -13683.273 -13859.978 -13859.978 341.84867 341.84867 47271.519 47271.519 2114.2817 2114.2817 2000 -13701.715 -13701.715 -13873.776 -13873.776 332.86258 332.86258 47275.526 47275.526 306.22597 306.22597 Loop time of 73.0727 on 1 procs for 1000 steps with 4000 atoms Performance: 1.182 ns/day, 20.298 hours/ns, 13.685 timesteps/s 38.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 72.543 | 72.543 | 72.543 | 0.0 | 99.28 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.097713 | 0.097713 | 0.097713 | 0.0 | 0.13 Output | 4.4107e-05 | 4.4107e-05 | 4.4107e-05 | 0.0 | 0.00 Modify | 0.37243 | 0.37243 | 0.37243 | 0.0 | 0.51 Other | | 0.05922 | | | 0.08 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5842 ave 5842 max 5842 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 530798 ave 530798 max 530798 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 530798 Ave neighs/atom = 132.7 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 0, Press = 0 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.369 | 5.369 | 5.369 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 2000 -13701.715 -13701.715 -13873.776 -13873.776 332.86258 332.86258 47275.526 47275.526 306.22597 306.22597 3000 -13691.58 -13691.58 -13864.814 -13864.814 335.13158 335.13158 47289.55 47289.55 1023.6884 1023.6884 Loop time of 71.2494 on 1 procs for 1000 steps with 4000 atoms Performance: 1.213 ns/day, 19.791 hours/ns, 14.035 timesteps/s 38.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 70.707 | 70.707 | 70.707 | 0.0 | 99.24 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.078134 | 0.078134 | 0.078134 | 0.0 | 0.11 Output | 3.3855e-05 | 3.3855e-05 | 3.3855e-05 | 0.0 | 0.00 Modify | 0.40436 | 0.40436 | 0.40436 | 0.0 | 0.57 Other | | 0.06033 | | | 0.08 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5845 ave 5845 max 5845 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 531794 ave 531794 max 531794 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 531794 Ave neighs/atom = 132.948 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 0, Press = 0 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.369 | 5.369 | 5.369 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 3000 -13691.58 -13691.58 -13864.814 -13864.814 335.13158 335.13158 47289.55 47289.55 1023.6884 1023.6884 4000 -13699.38 -13699.38 -13870.058 -13870.058 330.18821 330.18821 47311.142 47311.142 -222.76092 -222.76092 Loop time of 70.0308 on 1 procs for 1000 steps with 4000 atoms Performance: 1.234 ns/day, 19.453 hours/ns, 14.279 timesteps/s 39.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 69.542 | 69.542 | 69.542 | 0.0 | 99.30 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.037733 | 0.037733 | 0.037733 | 0.0 | 0.05 Output | 3.6955e-05 | 3.6955e-05 | 3.6955e-05 | 0.0 | 0.00 Modify | 0.43152 | 0.43152 | 0.43152 | 0.0 | 0.62 Other | | 0.01936 | | | 0.03 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 531396 ave 531396 max 531396 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 531396 Ave neighs/atom = 132.849 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 0, Press = 0 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.369 | 5.369 | 5.369 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 4000 -13699.38 -13699.38 -13870.058 -13870.058 330.18821 330.18821 47311.142 47311.142 -222.76092 -222.76092 5000 -13695.06 -13695.06 -13865.598 -13865.598 329.91753 329.91753 47318.401 47318.401 98.828764 98.828764 Loop time of 70.4339 on 1 procs for 1000 steps with 4000 atoms Performance: 1.227 ns/day, 19.565 hours/ns, 14.198 timesteps/s 39.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 69.995 | 69.995 | 69.995 | 0.0 | 99.38 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.07756 | 0.07756 | 0.07756 | 0.0 | 0.11 Output | 3.314e-05 | 3.314e-05 | 3.314e-05 | 0.0 | 0.00 Modify | 0.34237 | 0.34237 | 0.34237 | 0.0 | 0.49 Other | | 0.01905 | | | 0.03 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5845 ave 5845 max 5845 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 531668 ave 531668 max 531668 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 531668 Ave neighs/atom = 132.917 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 336.883070582653, Press = -590.561561448993 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.369 | 5.369 | 5.369 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 5000 -13695.06 -13695.06 -13865.598 -13865.598 329.91753 329.91753 47318.401 47318.401 98.828764 98.828764 6000 -13695.911 -13695.911 -13869.537 -13869.537 335.89154 335.89154 47321.871 47321.871 -360.33169 -360.33169 Loop time of 69.1027 on 1 procs for 1000 steps with 4000 atoms Performance: 1.250 ns/day, 19.195 hours/ns, 14.471 timesteps/s 40.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 68.559 | 68.559 | 68.559 | 0.0 | 99.21 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.077528 | 0.077528 | 0.077528 | 0.0 | 0.11 Output | 2.6941e-05 | 2.6941e-05 | 2.6941e-05 | 0.0 | 0.00 Modify | 0.40669 | 0.40669 | 0.40669 | 0.0 | 0.59 Other | | 0.05954 | | | 0.09 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5847 ave 5847 max 5847 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 531010 ave 531010 max 531010 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 531010 Ave neighs/atom = 132.752 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 332.845360341277, Press = -46.8991792750352 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.369 | 5.369 | 5.369 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 6000 -13695.911 -13695.911 -13869.537 -13869.537 335.89154 335.89154 47321.871 47321.871 -360.33169 -360.33169 7000 -13696.879 -13696.879 -13867.625 -13867.625 330.31846 330.31846 47299.073 47299.073 387.55822 387.55822 Loop time of 70.2912 on 1 procs for 1000 steps with 4000 atoms Performance: 1.229 ns/day, 19.525 hours/ns, 14.227 timesteps/s 39.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 69.737 | 69.737 | 69.737 | 0.0 | 99.21 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.057762 | 0.057762 | 0.057762 | 0.0 | 0.08 Output | 3.5048e-05 | 3.5048e-05 | 3.5048e-05 | 0.0 | 0.00 Modify | 0.43686 | 0.43686 | 0.43686 | 0.0 | 0.62 Other | | 0.06 | | | 0.09 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5849 ave 5849 max 5849 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 531430 ave 531430 max 531430 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 531430 Ave neighs/atom = 132.857 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 333.13007871127, Press = -49.254957628371 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.369 | 5.369 | 5.369 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 7000 -13696.879 -13696.879 -13867.625 -13867.625 330.31846 330.31846 47299.073 47299.073 387.55822 387.55822 8000 -13695.298 -13695.298 -13868.725 -13868.725 335.50638 335.50638 47321.584 47321.584 -320.44067 -320.44067 Loop time of 66.4673 on 1 procs for 1000 steps with 4000 atoms Performance: 1.300 ns/day, 18.463 hours/ns, 15.045 timesteps/s 41.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 66.015 | 66.015 | 66.015 | 0.0 | 99.32 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.097331 | 0.097331 | 0.097331 | 0.0 | 0.15 Output | 3.1948e-05 | 3.1948e-05 | 3.1948e-05 | 0.0 | 0.00 Modify | 0.3359 | 0.3359 | 0.3359 | 0.0 | 0.51 Other | | 0.01892 | | | 0.03 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5843 ave 5843 max 5843 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 531340 ave 531340 max 531340 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 531340 Ave neighs/atom = 132.835 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 332.907098094779, Press = -33.5086925338442 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.369 | 5.369 | 5.369 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 8000 -13695.298 -13695.298 -13868.725 -13868.725 335.50638 335.50638 47321.584 47321.584 -320.44067 -320.44067 9000 -13697.891 -13697.891 -13866.111 -13866.111 325.43308 325.43308 47307.055 47307.055 261.4202 261.4202 Loop time of 70.3298 on 1 procs for 1000 steps with 4000 atoms Performance: 1.228 ns/day, 19.536 hours/ns, 14.219 timesteps/s 39.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 69.775 | 69.775 | 69.775 | 0.0 | 99.21 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.037815 | 0.037815 | 0.037815 | 0.0 | 0.05 Output | 2.5988e-05 | 2.5988e-05 | 2.5988e-05 | 0.0 | 0.00 Modify | 0.40793 | 0.40793 | 0.40793 | 0.0 | 0.58 Other | | 0.1094 | | | 0.16 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5847 ave 5847 max 5847 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 531318 ave 531318 max 531318 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 531318 Ave neighs/atom = 132.829 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 332.753807820607, Press = -20.5278554889616 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.369 | 5.369 | 5.369 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 9000 -13697.891 -13697.891 -13866.111 -13866.111 325.43308 325.43308 47307.055 47307.055 261.4202 261.4202 10000 -13689.699 -13689.699 -13869.058 -13869.058 346.9825 346.9825 47349.004 47349.004 -976.64578 -976.64578 Loop time of 68.2695 on 1 procs for 1000 steps with 4000 atoms Performance: 1.266 ns/day, 18.964 hours/ns, 14.648 timesteps/s 40.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 67.796 | 67.796 | 67.796 | 0.0 | 99.31 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.09782 | 0.09782 | 0.09782 | 0.0 | 0.14 Output | 4.9829e-05 | 4.9829e-05 | 4.9829e-05 | 0.0 | 0.00 Modify | 0.33654 | 0.33654 | 0.33654 | 0.0 | 0.49 Other | | 0.03915 | | | 0.06 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5844 ave 5844 max 5844 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 531498 ave 531498 max 531498 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 531498 Ave neighs/atom = 132.875 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 332.734695993182, Press = -12.1069917632875 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.369 | 5.369 | 5.369 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 10000 -13689.699 -13689.699 -13869.058 -13869.058 346.9825 346.9825 47349.004 47349.004 -976.64578 -976.64578 11000 -13696.635 -13696.635 -13867.411 -13867.411 330.37742 330.37742 47317.968 47317.968 -154.1479 -154.1479 Loop time of 67.9565 on 1 procs for 1000 steps with 4000 atoms Performance: 1.271 ns/day, 18.877 hours/ns, 14.715 timesteps/s 40.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 67.247 | 67.247 | 67.247 | 0.0 | 98.96 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.12965 | 0.12965 | 0.12965 | 0.0 | 0.19 Output | 3.0994e-05 | 3.0994e-05 | 3.0994e-05 | 0.0 | 0.00 Modify | 0.50064 | 0.50064 | 0.50064 | 0.0 | 0.74 Other | | 0.07946 | | | 0.12 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 531260 ave 531260 max 531260 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 531260 Ave neighs/atom = 132.815 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 332.992355238887, Press = -7.69909723026595 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.369 | 5.369 | 5.369 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 11000 -13696.635 -13696.635 -13867.411 -13867.411 330.37742 330.37742 47317.968 47317.968 -154.1479 -154.1479 12000 -13692.566 -13692.566 -13866.399 -13866.399 336.29214 336.29214 47315.248 47315.248 129.62063 129.62063 Loop time of 66.8676 on 1 procs for 1000 steps with 4000 atoms Performance: 1.292 ns/day, 18.574 hours/ns, 14.955 timesteps/s 41.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 66.415 | 66.415 | 66.415 | 0.0 | 99.32 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.077574 | 0.077574 | 0.077574 | 0.0 | 0.12 Output | 2.9087e-05 | 2.9087e-05 | 2.9087e-05 | 0.0 | 0.00 Modify | 0.33631 | 0.33631 | 0.33631 | 0.0 | 0.50 Other | | 0.03919 | | | 0.06 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 531314 ave 531314 max 531314 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 531314 Ave neighs/atom = 132.828 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 333.237668291531, Press = -5.90453391017291 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.369 | 5.369 | 5.369 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 12000 -13692.566 -13692.566 -13866.399 -13866.399 336.29214 336.29214 47315.248 47315.248 129.62063 129.62063 13000 -13696.074 -13696.074 -13866.824 -13866.824 330.327 330.327 47301.75 47301.75 401.77482 401.77482 Loop time of 67.3569 on 1 procs for 1000 steps with 4000 atoms Performance: 1.283 ns/day, 18.710 hours/ns, 14.846 timesteps/s 41.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 66.781 | 66.781 | 66.781 | 0.0 | 99.15 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.13806 | 0.13806 | 0.13806 | 0.0 | 0.20 Output | 3.2902e-05 | 3.2902e-05 | 3.2902e-05 | 0.0 | 0.00 Modify | 0.39802 | 0.39802 | 0.39802 | 0.0 | 0.59 Other | | 0.03937 | | | 0.06 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5851 ave 5851 max 5851 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 531088 ave 531088 max 531088 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 531088 Ave neighs/atom = 132.772 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 333.224052083303, Press = -5.61743515494509 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.369 | 5.369 | 5.369 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 13000 -13696.074 -13696.074 -13866.824 -13866.824 330.327 330.327 47301.75 47301.75 401.77482 401.77482 14000 -13692.443 -13692.443 -13870.179 -13870.179 343.84116 343.84116 47317.378 47317.378 -226.22051 -226.22051 Loop time of 68.7526 on 1 procs for 1000 steps with 4000 atoms Performance: 1.257 ns/day, 19.098 hours/ns, 14.545 timesteps/s 40.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 68.299 | 68.299 | 68.299 | 0.0 | 99.34 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.078007 | 0.078007 | 0.078007 | 0.0 | 0.11 Output | 3.1948e-05 | 3.1948e-05 | 3.1948e-05 | 0.0 | 0.00 Modify | 0.35633 | 0.35633 | 0.35633 | 0.0 | 0.52 Other | | 0.01939 | | | 0.03 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5844 ave 5844 max 5844 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 531202 ave 531202 max 531202 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 531202 Ave neighs/atom = 132.8 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 333.499005283828, Press = -12.8845599747013 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.369 | 5.369 | 5.369 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 14000 -13692.443 -13692.443 -13870.179 -13870.179 343.84116 343.84116 47317.378 47317.378 -226.22051 -226.22051 15000 -13695.29 -13695.29 -13869.468 -13869.468 336.95908 336.95908 47307.027 47307.027 43.495409 43.495409 Loop time of 66.0529 on 1 procs for 1000 steps with 4000 atoms Performance: 1.308 ns/day, 18.348 hours/ns, 15.139 timesteps/s 41.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 65.561 | 65.561 | 65.561 | 0.0 | 99.25 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.057208 | 0.057208 | 0.057208 | 0.0 | 0.09 Output | 3.1948e-05 | 3.1948e-05 | 3.1948e-05 | 0.0 | 0.00 Modify | 0.35587 | 0.35587 | 0.35587 | 0.0 | 0.54 Other | | 0.07915 | | | 0.12 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5844 ave 5844 max 5844 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 531618 ave 531618 max 531618 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 531618 Ave neighs/atom = 132.905 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 333.484862945174, Press = -9.56690852462221 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.369 | 5.369 | 5.369 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 15000 -13695.29 -13695.29 -13869.468 -13869.468 336.95908 336.95908 47307.027 47307.027 43.495409 43.495409 16000 -13696.562 -13696.562 -13867.891 -13867.891 331.44711 331.44711 47295.534 47295.534 437.26276 437.26276 Loop time of 67.4406 on 1 procs for 1000 steps with 4000 atoms Performance: 1.281 ns/day, 18.734 hours/ns, 14.828 timesteps/s 41.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 66.937 | 66.937 | 66.937 | 0.0 | 99.25 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.097731 | 0.097731 | 0.097731 | 0.0 | 0.14 Output | 3.314e-05 | 3.314e-05 | 3.314e-05 | 0.0 | 0.00 Modify | 0.32685 | 0.32685 | 0.32685 | 0.0 | 0.48 Other | | 0.07932 | | | 0.12 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5844 ave 5844 max 5844 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 531390 ave 531390 max 531390 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 531390 Ave neighs/atom = 132.847 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 333.450800027241, Press = -5.25422866427411 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.369 | 5.369 | 5.369 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 16000 -13696.562 -13696.562 -13867.891 -13867.891 331.44711 331.44711 47295.534 47295.534 437.26276 437.26276 17000 -13693.848 -13693.848 -13867.331 -13867.331 335.61469 335.61469 47317.832 47317.832 -37.305009 -37.305009 Loop time of 65.2924 on 1 procs for 1000 steps with 4000 atoms Performance: 1.323 ns/day, 18.137 hours/ns, 15.316 timesteps/s 42.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 64.65 | 64.65 | 64.65 | 0.0 | 99.02 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.13694 | 0.13694 | 0.13694 | 0.0 | 0.21 Output | 4.3154e-05 | 4.3154e-05 | 4.3154e-05 | 0.0 | 0.00 Modify | 0.44645 | 0.44645 | 0.44645 | 0.0 | 0.68 Other | | 0.05942 | | | 0.09 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5845 ave 5845 max 5845 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 531278 ave 531278 max 531278 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 531278 Ave neighs/atom = 132.82 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 333.451577630417, Press = -5.91046582603021 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.369 | 5.369 | 5.369 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 17000 -13693.848 -13693.848 -13867.331 -13867.331 335.61469 335.61469 47317.832 47317.832 -37.305009 -37.305009 18000 -13703.017 -13703.017 -13871.546 -13871.546 326.03124 326.03124 47282.102 47282.102 377.20511 377.20511 Loop time of 64.1705 on 1 procs for 1000 steps with 4000 atoms Performance: 1.346 ns/day, 17.825 hours/ns, 15.583 timesteps/s 43.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 63.815 | 63.815 | 63.815 | 0.0 | 99.45 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.058532 | 0.058532 | 0.058532 | 0.0 | 0.09 Output | 2.5988e-05 | 2.5988e-05 | 2.5988e-05 | 0.0 | 0.00 Modify | 0.27745 | 0.27745 | 0.27745 | 0.0 | 0.43 Other | | 0.01916 | | | 0.03 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5851 ave 5851 max 5851 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 531302 ave 531302 max 531302 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 531302 Ave neighs/atom = 132.826 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 333.318769791339, Press = -4.62263804101296 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.369 | 5.369 | 5.369 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 18000 -13703.017 -13703.017 -13871.546 -13871.546 326.03124 326.03124 47282.102 47282.102 377.20511 377.20511 19000 -13695.083 -13695.083 -13868.426 -13868.426 335.3446 335.3446 47304.356 47304.356 263.3642 263.3642 Loop time of 69.5218 on 1 procs for 1000 steps with 4000 atoms Performance: 1.243 ns/day, 19.312 hours/ns, 14.384 timesteps/s 39.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 69.037 | 69.037 | 69.037 | 0.0 | 99.30 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.037927 | 0.037927 | 0.037927 | 0.0 | 0.05 Output | 3.2902e-05 | 3.2902e-05 | 3.2902e-05 | 0.0 | 0.00 Modify | 0.42771 | 0.42771 | 0.42771 | 0.0 | 0.62 Other | | 0.01931 | | | 0.03 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5842 ave 5842 max 5842 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 531946 ave 531946 max 531946 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 531946 Ave neighs/atom = 132.987 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 333.203362385294, Press = -4.8200841096742 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.369 | 5.369 | 5.369 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 19000 -13695.083 -13695.083 -13868.426 -13868.426 335.3446 335.3446 47304.356 47304.356 263.3642 263.3642 20000 -13697.23 -13697.23 -13868.003 -13868.003 330.3718 330.3718 47299.041 47299.041 384.83247 384.83247 Loop time of 65.6565 on 1 procs for 1000 steps with 4000 atoms Performance: 1.316 ns/day, 18.238 hours/ns, 15.231 timesteps/s 42.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 65.124 | 65.124 | 65.124 | 0.0 | 99.19 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.077728 | 0.077728 | 0.077728 | 0.0 | 0.12 Output | 2.5988e-05 | 2.5988e-05 | 2.5988e-05 | 0.0 | 0.00 Modify | 0.39571 | 0.39571 | 0.39571 | 0.0 | 0.60 Other | | 0.05912 | | | 0.09 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5845 ave 5845 max 5845 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 531602 ave 531602 max 531602 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 531602 Ave neighs/atom = 132.9 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 333.154833273344, Press = -5.2120251919656 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.369 | 5.369 | 5.369 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 20000 -13697.23 -13697.23 -13868.003 -13868.003 330.3718 330.3718 47299.041 47299.041 384.83247 384.83247 21000 -13690.295 -13690.295 -13867.164 -13867.164 342.16604 342.16604 47314.964 47314.964 136.66189 136.66189 Loop time of 65.2123 on 1 procs for 1000 steps with 4000 atoms Performance: 1.325 ns/day, 18.115 hours/ns, 15.335 timesteps/s 42.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 64.748 | 64.748 | 64.748 | 0.0 | 99.29 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.037641 | 0.037641 | 0.037641 | 0.0 | 0.06 Output | 3.2902e-05 | 3.2902e-05 | 3.2902e-05 | 0.0 | 0.00 Modify | 0.36716 | 0.36716 | 0.36716 | 0.0 | 0.56 Other | | 0.0592 | | | 0.09 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5843 ave 5843 max 5843 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 531462 ave 531462 max 531462 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 531462 Ave neighs/atom = 132.865 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 333.233742903021, Press = -7.39738339884532 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.369 | 5.369 | 5.369 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 21000 -13690.295 -13690.295 -13867.164 -13867.164 342.16604 342.16604 47314.964 47314.964 136.66189 136.66189 22000 -13699.995 -13699.995 -13871.065 -13871.065 330.94596 330.94596 47303.157 47303.157 -143.40317 -143.40317 Loop time of 62.2711 on 1 procs for 1000 steps with 4000 atoms Performance: 1.387 ns/day, 17.298 hours/ns, 16.059 timesteps/s 44.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 61.617 | 61.617 | 61.617 | 0.0 | 98.95 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.087873 | 0.087873 | 0.087873 | 0.0 | 0.14 Output | 3.0994e-05 | 3.0994e-05 | 3.0994e-05 | 0.0 | 0.00 Modify | 0.54722 | 0.54722 | 0.54722 | 0.0 | 0.88 Other | | 0.01937 | | | 0.03 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5845 ave 5845 max 5845 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 531154 ave 531154 max 531154 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 531154 Ave neighs/atom = 132.788 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 333.24231959678, Press = -5.75078426014196 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.369 | 5.369 | 5.369 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 22000 -13699.995 -13699.995 -13871.065 -13871.065 330.94596 330.94596 47303.157 47303.157 -143.40317 -143.40317 23000 -13688.304 -13688.304 -13862.881 -13862.881 337.73037 337.73037 47342.471 47342.471 -192.96182 -192.96182 Loop time of 58.875 on 1 procs for 1000 steps with 4000 atoms Performance: 1.468 ns/day, 16.354 hours/ns, 16.985 timesteps/s 47.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 58.401 | 58.401 | 58.401 | 0.0 | 99.20 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.11764 | 0.11764 | 0.11764 | 0.0 | 0.20 Output | 2.5988e-05 | 2.5988e-05 | 2.5988e-05 | 0.0 | 0.00 Modify | 0.31704 | 0.31704 | 0.31704 | 0.0 | 0.54 Other | | 0.03912 | | | 0.07 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5846 ave 5846 max 5846 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 531746 ave 531746 max 531746 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 531746 Ave neighs/atom = 132.936 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 333.319187498939, Press = -3.93725444092696 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.369 | 5.369 | 5.369 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 23000 -13688.304 -13688.304 -13862.881 -13862.881 337.73037 337.73037 47342.471 47342.471 -192.96182 -192.96182 24000 -13697.294 -13697.294 -13871.864 -13871.864 337.71739 337.71739 47299.613 47299.613 -83.240351 -83.240351 Loop time of 56.66 on 1 procs for 1000 steps with 4000 atoms Performance: 1.525 ns/day, 15.739 hours/ns, 17.649 timesteps/s 48.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 56.16 | 56.16 | 56.16 | 0.0 | 99.12 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.076943 | 0.076943 | 0.076943 | 0.0 | 0.14 Output | 3.2187e-05 | 3.2187e-05 | 3.2187e-05 | 0.0 | 0.00 Modify | 0.38526 | 0.38526 | 0.38526 | 0.0 | 0.68 Other | | 0.03825 | | | 0.07 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5844 ave 5844 max 5844 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 530950 ave 530950 max 530950 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 530950 Ave neighs/atom = 132.738 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 333.343906825861, Press = -3.25267910954754 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.369 | 5.369 | 5.369 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 24000 -13697.294 -13697.294 -13871.864 -13871.864 337.71739 337.71739 47299.613 47299.613 -83.240351 -83.240351 25000 -13695.58 -13695.58 -13866.487 -13866.487 330.63157 330.63157 47305.543 47305.543 365.58943 365.58943 Loop time of 55.2624 on 1 procs for 1000 steps with 4000 atoms Performance: 1.563 ns/day, 15.351 hours/ns, 18.095 timesteps/s 50.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 54.93 | 54.93 | 54.93 | 0.0 | 99.40 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.057618 | 0.057618 | 0.057618 | 0.0 | 0.10 Output | 3.5048e-05 | 3.5048e-05 | 3.5048e-05 | 0.0 | 0.00 Modify | 0.25578 | 0.25578 | 0.25578 | 0.0 | 0.46 Other | | 0.01905 | | | 0.03 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5842 ave 5842 max 5842 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 531642 ave 531642 max 531642 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 531642 Ave neighs/atom = 132.911 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 333.395126525264, Press = -3.31879337683316 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.369 | 5.369 | 5.369 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 25000 -13695.58 -13695.58 -13866.487 -13866.487 330.63157 330.63157 47305.543 47305.543 365.58943 365.58943 26000 -13697.687 -13697.687 -13868.853 -13868.853 331.13128 331.13128 47305.278 47305.278 109.16901 109.16901 Loop time of 53.5535 on 1 procs for 1000 steps with 4000 atoms Performance: 1.613 ns/day, 14.876 hours/ns, 18.673 timesteps/s 51.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 53.07 | 53.07 | 53.07 | 0.0 | 99.10 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.067497 | 0.067497 | 0.067497 | 0.0 | 0.13 Output | 3.2902e-05 | 3.2902e-05 | 3.2902e-05 | 0.0 | 0.00 Modify | 0.35628 | 0.35628 | 0.35628 | 0.0 | 0.67 Other | | 0.05997 | | | 0.11 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5847 ave 5847 max 5847 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 531276 ave 531276 max 531276 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 531276 Ave neighs/atom = 132.819 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 333.425023706705, Press = -3.59606628023126 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.369 | 5.369 | 5.369 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 26000 -13697.687 -13697.687 -13868.853 -13868.853 331.13128 331.13128 47305.278 47305.278 109.16901 109.16901 27000 -13694.74 -13694.74 -13868.536 -13868.536 336.22145 336.22145 47322.926 47322.926 -323.94104 -323.94104 Loop time of 60.8737 on 1 procs for 1000 steps with 4000 atoms Performance: 1.419 ns/day, 16.909 hours/ns, 16.427 timesteps/s 45.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 60.522 | 60.522 | 60.522 | 0.0 | 99.42 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.077217 | 0.077217 | 0.077217 | 0.0 | 0.13 Output | 4.7207e-05 | 4.7207e-05 | 4.7207e-05 | 0.0 | 0.00 Modify | 0.23549 | 0.23549 | 0.23549 | 0.0 | 0.39 Other | | 0.03899 | | | 0.06 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 531434 ave 531434 max 531434 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 531434 Ave neighs/atom = 132.858 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 333.518368293521, Press = -4.04459024002391 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.369 | 5.369 | 5.369 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 27000 -13694.74 -13694.74 -13868.536 -13868.536 336.22145 336.22145 47322.926 47322.926 -323.94104 -323.94104 28000 -13693.774 -13693.774 -13867.221 -13867.221 335.54504 335.54504 47306.836 47306.836 242.00296 242.00296 Loop time of 58.7368 on 1 procs for 1000 steps with 4000 atoms Performance: 1.471 ns/day, 16.316 hours/ns, 17.025 timesteps/s 47.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 58.114 | 58.114 | 58.114 | 0.0 | 98.94 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.17757 | 0.17757 | 0.17757 | 0.0 | 0.30 Output | 3.314e-05 | 3.314e-05 | 3.314e-05 | 0.0 | 0.00 Modify | 0.40642 | 0.40642 | 0.40642 | 0.0 | 0.69 Other | | 0.03926 | | | 0.07 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 531322 ave 531322 max 531322 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 531322 Ave neighs/atom = 132.831 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 333.528066484858, Press = -3.15097217472791 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.369 | 5.369 | 5.369 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 28000 -13693.774 -13693.774 -13867.221 -13867.221 335.54504 335.54504 47306.836 47306.836 242.00296 242.00296 29000 -13697.516 -13697.516 -13868.263 -13868.263 330.3213 330.3213 47306.061 47306.061 157.36516 157.36516 Loop time of 56.9311 on 1 procs for 1000 steps with 4000 atoms Performance: 1.518 ns/day, 15.814 hours/ns, 17.565 timesteps/s 48.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 56.539 | 56.539 | 56.539 | 0.0 | 99.31 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.057341 | 0.057341 | 0.057341 | 0.0 | 0.10 Output | 3.4094e-05 | 3.4094e-05 | 3.4094e-05 | 0.0 | 0.00 Modify | 0.31503 | 0.31503 | 0.31503 | 0.0 | 0.55 Other | | 0.01949 | | | 0.03 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5848 ave 5848 max 5848 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 530892 ave 530892 max 530892 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 530892 Ave neighs/atom = 132.723 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 333.591972131308, Press = -2.66314548988904 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.369 | 5.369 | 5.369 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 29000 -13697.516 -13697.516 -13868.263 -13868.263 330.3213 330.3213 47306.061 47306.061 157.36516 157.36516 30000 -13694.712 -13694.712 -13869.106 -13869.106 337.37736 337.37736 47320.271 47320.271 -365.31054 -365.31054 Loop time of 59.1588 on 1 procs for 1000 steps with 4000 atoms Performance: 1.460 ns/day, 16.433 hours/ns, 16.904 timesteps/s 46.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 58.785 | 58.785 | 58.785 | 0.0 | 99.37 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.057909 | 0.057909 | 0.057909 | 0.0 | 0.10 Output | 3.1948e-05 | 3.1948e-05 | 3.1948e-05 | 0.0 | 0.00 Modify | 0.29652 | 0.29652 | 0.29652 | 0.0 | 0.50 Other | | 0.01932 | | | 0.03 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5842 ave 5842 max 5842 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 531470 ave 531470 max 531470 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 531470 Ave neighs/atom = 132.868 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 333.577684724763, Press = -1.42621464946872 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.369 | 5.369 | 5.369 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 30000 -13694.712 -13694.712 -13869.106 -13869.106 337.37736 337.37736 47320.271 47320.271 -365.31054 -365.31054 31000 -13696.574 -13696.574 -13868.311 -13868.311 332.23642 332.23642 47285.694 47285.694 719.03351 719.03351 Loop time of 58.047 on 1 procs for 1000 steps with 4000 atoms Performance: 1.488 ns/day, 16.124 hours/ns, 17.227 timesteps/s 47.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 57.595 | 57.595 | 57.595 | 0.0 | 99.22 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.097385 | 0.097385 | 0.097385 | 0.0 | 0.17 Output | 3.2902e-05 | 3.2902e-05 | 3.2902e-05 | 0.0 | 0.00 Modify | 0.29566 | 0.29566 | 0.29566 | 0.0 | 0.51 Other | | 0.05913 | | | 0.10 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 531246 ave 531246 max 531246 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 531246 Ave neighs/atom = 132.811 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 333.515559206482, Press = -1.97204289084479 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.369 | 5.369 | 5.369 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 31000 -13696.574 -13696.574 -13868.311 -13868.311 332.23642 332.23642 47285.694 47285.694 719.03351 719.03351 32000 -13695.655 -13695.655 -13871.029 -13871.029 339.27213 339.27213 47268.907 47268.907 874.78941 874.78941 Loop time of 58.3428 on 1 procs for 1000 steps with 4000 atoms Performance: 1.481 ns/day, 16.206 hours/ns, 17.140 timesteps/s 47.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 57.964 | 57.964 | 57.964 | 0.0 | 99.35 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.078122 | 0.078122 | 0.078122 | 0.0 | 0.13 Output | 3.5048e-05 | 3.5048e-05 | 3.5048e-05 | 0.0 | 0.00 Modify | 0.26179 | 0.26179 | 0.26179 | 0.0 | 0.45 Other | | 0.03923 | | | 0.07 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5847 ave 5847 max 5847 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 531602 ave 531602 max 531602 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 531602 Ave neighs/atom = 132.9 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 333.472928447703, Press = -2.14808273268679 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.369 | 5.369 | 5.369 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 32000 -13695.655 -13695.655 -13871.029 -13871.029 339.27213 339.27213 47268.907 47268.907 874.78941 874.78941 33000 -13695.902 -13695.902 -13869.372 -13869.372 335.59089 335.59089 47263.473 47263.473 1188.4941 1188.4941 Loop time of 56.1576 on 1 procs for 1000 steps with 4000 atoms Performance: 1.539 ns/day, 15.599 hours/ns, 17.807 timesteps/s 49.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 55.758 | 55.758 | 55.758 | 0.0 | 99.29 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.058122 | 0.058122 | 0.058122 | 0.0 | 0.10 Output | 2.5988e-05 | 2.5988e-05 | 2.5988e-05 | 0.0 | 0.00 Modify | 0.32214 | 0.32214 | 0.32214 | 0.0 | 0.57 Other | | 0.01945 | | | 0.03 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5842 ave 5842 max 5842 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 531900 ave 531900 max 531900 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 531900 Ave neighs/atom = 132.975 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 333.451977902539, Press = -3.37037290685901 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.369 | 5.369 | 5.369 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 33000 -13695.902 -13695.902 -13869.372 -13869.372 335.59089 335.59089 47263.473 47263.473 1188.4941 1188.4941 34000 -13691.837 -13691.837 -13866.251 -13866.251 337.41618 337.41618 47290.895 47290.895 827.62842 827.62842 Loop time of 56.0173 on 1 procs for 1000 steps with 4000 atoms Performance: 1.542 ns/day, 15.560 hours/ns, 17.852 timesteps/s 49.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 55.57 | 55.57 | 55.57 | 0.0 | 99.20 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.11959 | 0.11959 | 0.11959 | 0.0 | 0.21 Output | 2.5988e-05 | 2.5988e-05 | 2.5988e-05 | 0.0 | 0.00 Modify | 0.28857 | 0.28857 | 0.28857 | 0.0 | 0.52 Other | | 0.03911 | | | 0.07 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 531656 ave 531656 max 531656 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 531656 Ave neighs/atom = 132.914 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 333.44300607777, Press = -3.01316205098076 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.369 | 5.369 | 5.369 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 34000 -13691.837 -13691.837 -13866.251 -13866.251 337.41618 337.41618 47290.895 47290.895 827.62842 827.62842 35000 -13698.482 -13698.482 -13871.366 -13871.366 334.45509 334.45509 47297.314 47297.314 1.4553279 1.4553279 Loop time of 54.7663 on 1 procs for 1000 steps with 4000 atoms Performance: 1.578 ns/day, 15.213 hours/ns, 18.259 timesteps/s 50.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 54.34 | 54.34 | 54.34 | 0.0 | 99.22 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.075419 | 0.075419 | 0.075419 | 0.0 | 0.14 Output | 3.4094e-05 | 3.4094e-05 | 3.4094e-05 | 0.0 | 0.00 Modify | 0.31144 | 0.31144 | 0.31144 | 0.0 | 0.57 Other | | 0.03911 | | | 0.07 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5849 ave 5849 max 5849 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 531394 ave 531394 max 531394 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 531394 Ave neighs/atom = 132.849 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 333.426630349205, Press = -1.91690327116938 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.369 | 5.369 | 5.369 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 35000 -13698.482 -13698.482 -13871.366 -13871.366 334.45509 334.45509 47297.314 47297.314 1.4553279 1.4553279 36000 -13700.235 -13700.235 -13872.224 -13872.224 332.72563 332.72563 47305.048 47305.048 -319.21157 -319.21157 Loop time of 52.385 on 1 procs for 1000 steps with 4000 atoms Performance: 1.649 ns/day, 14.551 hours/ns, 19.089 timesteps/s 52.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 51.956 | 51.956 | 51.956 | 0.0 | 99.18 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.10396 | 0.10396 | 0.10396 | 0.0 | 0.20 Output | 3.1948e-05 | 3.1948e-05 | 3.1948e-05 | 0.0 | 0.00 Modify | 0.26491 | 0.26491 | 0.26491 | 0.0 | 0.51 Other | | 0.06006 | | | 0.11 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5843 ave 5843 max 5843 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 531436 ave 531436 max 531436 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 531436 Ave neighs/atom = 132.859 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 333.422261649572, Press = -1.85191232519753 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.369 | 5.369 | 5.369 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 36000 -13700.235 -13700.235 -13872.224 -13872.224 332.72563 332.72563 47305.048 47305.048 -319.21157 -319.21157 37000 -13694.745 -13694.745 -13868.307 -13868.307 335.76641 335.76641 47301.005 47301.005 278.62186 278.62186 Loop time of 64.0217 on 1 procs for 1000 steps with 4000 atoms Performance: 1.350 ns/day, 17.784 hours/ns, 15.620 timesteps/s 42.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 63.498 | 63.498 | 63.498 | 0.0 | 99.18 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.10767 | 0.10767 | 0.10767 | 0.0 | 0.17 Output | 2.5034e-05 | 2.5034e-05 | 2.5034e-05 | 0.0 | 0.00 Modify | 0.33592 | 0.33592 | 0.33592 | 0.0 | 0.52 Other | | 0.0801 | | | 0.13 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5842 ave 5842 max 5842 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 531746 ave 531746 max 531746 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 531746 Ave neighs/atom = 132.936 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 333.341854616017, Press = -1.92035301637335 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.369 | 5.369 | 5.369 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 37000 -13694.745 -13694.745 -13868.307 -13868.307 335.76641 335.76641 47301.005 47301.005 278.62186 278.62186 38000 -13701.624 -13701.624 -13869.341 -13869.341 324.45879 324.45879 47284.514 47284.514 484.13881 484.13881 Loop time of 60.8945 on 1 procs for 1000 steps with 4000 atoms Performance: 1.419 ns/day, 16.915 hours/ns, 16.422 timesteps/s 45.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 60.392 | 60.392 | 60.392 | 0.0 | 99.17 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.077232 | 0.077232 | 0.077232 | 0.0 | 0.13 Output | 2.6226e-05 | 2.6226e-05 | 2.6226e-05 | 0.0 | 0.00 Modify | 0.38619 | 0.38619 | 0.38619 | 0.0 | 0.63 Other | | 0.03948 | | | 0.06 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5845 ave 5845 max 5845 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 531106 ave 531106 max 531106 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 531106 Ave neighs/atom = 132.776 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 333.303042909663, Press = -1.92669111685277 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.369 | 5.369 | 5.369 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 38000 -13701.624 -13701.624 -13869.341 -13869.341 324.45879 324.45879 47284.514 47284.514 484.13881 484.13881 39000 -13694.134 -13694.134 -13867.034 -13867.034 334.48721 334.48721 47300.794 47300.794 552.41729 552.41729 Loop time of 59.1878 on 1 procs for 1000 steps with 4000 atoms Performance: 1.460 ns/day, 16.441 hours/ns, 16.895 timesteps/s 46.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 58.856 | 58.856 | 58.856 | 0.0 | 99.44 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.057349 | 0.057349 | 0.057349 | 0.0 | 0.10 Output | 5.1975e-05 | 5.1975e-05 | 5.1975e-05 | 0.0 | 0.00 Modify | 0.21567 | 0.21567 | 0.21567 | 0.0 | 0.36 Other | | 0.05914 | | | 0.10 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5842 ave 5842 max 5842 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 531504 ave 531504 max 531504 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 531504 Ave neighs/atom = 132.876 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 333.247651387132, Press = -2.73567356131703 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.369 | 5.369 | 5.369 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 39000 -13694.134 -13694.134 -13867.034 -13867.034 334.48721 334.48721 47300.794 47300.794 552.41729 552.41729 40000 -13697.694 -13697.694 -13871.602 -13871.602 336.43643 336.43643 47308.425 47308.425 -278.14612 -278.14612 Loop time of 59.9617 on 1 procs for 1000 steps with 4000 atoms Performance: 1.441 ns/day, 16.656 hours/ns, 16.677 timesteps/s 46.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 59.548 | 59.548 | 59.548 | 0.0 | 99.31 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.077553 | 0.077553 | 0.077553 | 0.0 | 0.13 Output | 4.1008e-05 | 4.1008e-05 | 4.1008e-05 | 0.0 | 0.00 Modify | 0.29618 | 0.29618 | 0.29618 | 0.0 | 0.49 Other | | 0.03957 | | | 0.07 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 531552 ave 531552 max 531552 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 531552 Ave neighs/atom = 132.888 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 333.23247864509, Press = -3.16407812422577 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.369 | 5.369 | 5.369 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 40000 -13697.694 -13697.694 -13871.602 -13871.602 336.43643 336.43643 47308.425 47308.425 -278.14612 -278.14612 41000 -13698.181 -13698.181 -13871.034 -13871.034 334.39617 334.39617 47297.877 47297.877 69.331227 69.331227 Loop time of 55.5261 on 1 procs for 1000 steps with 4000 atoms Performance: 1.556 ns/day, 15.424 hours/ns, 18.010 timesteps/s 50.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 55.154 | 55.154 | 55.154 | 0.0 | 99.33 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.077328 | 0.077328 | 0.077328 | 0.0 | 0.14 Output | 2.5988e-05 | 2.5988e-05 | 2.5988e-05 | 0.0 | 0.00 Modify | 0.25584 | 0.25584 | 0.25584 | 0.0 | 0.46 Other | | 0.03913 | | | 0.07 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5842 ave 5842 max 5842 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 531426 ave 531426 max 531426 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 531426 Ave neighs/atom = 132.857 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 333.231184206023, Press = -1.85040353608603 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.369 | 5.369 | 5.369 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 41000 -13698.181 -13698.181 -13871.034 -13871.034 334.39617 334.39617 47297.877 47297.877 69.331227 69.331227 42000 -13699.424 -13699.424 -13870.39 -13870.39 330.7461 330.7461 47304.824 47304.824 -51.729426 -51.729426 Loop time of 54.7102 on 1 procs for 1000 steps with 4000 atoms Performance: 1.579 ns/day, 15.197 hours/ns, 18.278 timesteps/s 50.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 54.178 | 54.178 | 54.178 | 0.0 | 99.03 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.077131 | 0.077131 | 0.077131 | 0.0 | 0.14 Output | 3.4094e-05 | 3.4094e-05 | 3.4094e-05 | 0.0 | 0.00 Modify | 0.41582 | 0.41582 | 0.41582 | 0.0 | 0.76 Other | | 0.03916 | | | 0.07 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 531472 ave 531472 max 531472 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 531472 Ave neighs/atom = 132.868 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 333.270959595825, Press = -1.66375985653086 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.369 | 5.369 | 5.369 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 42000 -13699.424 -13699.424 -13870.39 -13870.39 330.7461 330.7461 47304.824 47304.824 -51.729426 -51.729426 43000 -13691.884 -13691.884 -13866.108 -13866.108 337.0464 337.0464 47316.066 47316.066 168.53462 168.53462 Loop time of 53.4952 on 1 procs for 1000 steps with 4000 atoms Performance: 1.615 ns/day, 14.860 hours/ns, 18.693 timesteps/s 51.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 53.123 | 53.123 | 53.123 | 0.0 | 99.30 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.057277 | 0.057277 | 0.057277 | 0.0 | 0.11 Output | 3.2187e-05 | 3.2187e-05 | 3.2187e-05 | 0.0 | 0.00 Modify | 0.29573 | 0.29573 | 0.29573 | 0.0 | 0.55 Other | | 0.01905 | | | 0.04 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5846 ave 5846 max 5846 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 531250 ave 531250 max 531250 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 531250 Ave neighs/atom = 132.812 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 333.29743541137, Press = -1.40236141575459 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.369 | 5.369 | 5.369 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 43000 -13691.884 -13691.884 -13866.108 -13866.108 337.0464 337.0464 47316.066 47316.066 168.53462 168.53462 44000 -13698.086 -13698.086 -13870.521 -13870.521 333.58635 333.58635 47307.451 47307.451 -183.14968 -183.14968 Loop time of 53.8912 on 1 procs for 1000 steps with 4000 atoms Performance: 1.603 ns/day, 14.970 hours/ns, 18.556 timesteps/s 50.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 53.441 | 53.441 | 53.441 | 0.0 | 99.16 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.036818 | 0.036818 | 0.036818 | 0.0 | 0.07 Output | 3.314e-05 | 3.314e-05 | 3.314e-05 | 0.0 | 0.00 Modify | 0.3946 | 0.3946 | 0.3946 | 0.0 | 0.73 Other | | 0.01895 | | | 0.04 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5852 ave 5852 max 5852 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 531064 ave 531064 max 531064 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 531064 Ave neighs/atom = 132.766 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 333.320685220068, Press = -1.57643862162644 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.369 | 5.369 | 5.369 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 44000 -13698.086 -13698.086 -13870.521 -13870.521 333.58635 333.58635 47307.451 47307.451 -183.14968 -183.14968 45000 -13689.884 -13689.884 -13864.991 -13864.991 338.757 338.757 47315.403 47315.403 271.11766 271.11766 Loop time of 47.9059 on 1 procs for 1000 steps with 4000 atoms Performance: 1.804 ns/day, 13.307 hours/ns, 20.874 timesteps/s 57.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 47.593 | 47.593 | 47.593 | 0.0 | 99.35 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.057466 | 0.057466 | 0.057466 | 0.0 | 0.12 Output | 3.3855e-05 | 3.3855e-05 | 3.3855e-05 | 0.0 | 0.00 Modify | 0.23646 | 0.23646 | 0.23646 | 0.0 | 0.49 Other | | 0.01918 | | | 0.04 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5849 ave 5849 max 5849 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 531600 ave 531600 max 531600 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 531600 Ave neighs/atom = 132.9 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 333.344410865892, Press = -1.7016998028693 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.369 | 5.369 | 5.369 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 45000 -13689.884 -13689.884 -13864.991 -13864.991 338.757 338.757 47315.403 47315.403 271.11766 271.11766 46000 -13696.846 -13696.846 -13869.993 -13869.993 334.9639 334.9639 47291.949 47291.949 307.26052 307.26052 Loop time of 52.4134 on 1 procs for 1000 steps with 4000 atoms Performance: 1.648 ns/day, 14.559 hours/ns, 19.079 timesteps/s 52.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 51.886 | 51.886 | 51.886 | 0.0 | 98.99 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.077445 | 0.077445 | 0.077445 | 0.0 | 0.15 Output | 3.314e-05 | 3.314e-05 | 3.314e-05 | 0.0 | 0.00 Modify | 0.43128 | 0.43128 | 0.43128 | 0.0 | 0.82 Other | | 0.01903 | | | 0.04 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5852 ave 5852 max 5852 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 531008 ave 531008 max 531008 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 531008 Ave neighs/atom = 132.752 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 333.355498866958, Press = -2.41170060220165 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.369 | 5.369 | 5.369 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 46000 -13696.846 -13696.846 -13869.993 -13869.993 334.9639 334.9639 47291.949 47291.949 307.26052 307.26052 47000 -13694.372 -13694.372 -13866.66 -13866.66 333.30415 333.30415 47327.08 47327.08 -268.99836 -268.99836 Loop time of 57.8512 on 1 procs for 1000 steps with 4000 atoms Performance: 1.493 ns/day, 16.070 hours/ns, 17.286 timesteps/s 47.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 57.5 | 57.5 | 57.5 | 0.0 | 99.39 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.037245 | 0.037245 | 0.037245 | 0.0 | 0.06 Output | 3.2902e-05 | 3.2902e-05 | 3.2902e-05 | 0.0 | 0.00 Modify | 0.27499 | 0.27499 | 0.27499 | 0.0 | 0.48 Other | | 0.03914 | | | 0.07 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 531472 ave 531472 max 531472 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 531472 Ave neighs/atom = 132.868 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 333.376402103518, Press = -2.21660411040726 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.369 | 5.369 | 5.369 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 47000 -13694.372 -13694.372 -13866.66 -13866.66 333.30415 333.30415 47327.08 47327.08 -268.99836 -268.99836 48000 -13694.736 -13694.736 -13864.701 -13864.701 328.80778 328.80778 47323.792 47323.792 4.0727248 4.0727248 Loop time of 59.6503 on 1 procs for 1000 steps with 4000 atoms Performance: 1.448 ns/day, 16.570 hours/ns, 16.764 timesteps/s 46.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 59.227 | 59.227 | 59.227 | 0.0 | 99.29 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.057247 | 0.057247 | 0.057247 | 0.0 | 0.10 Output | 2.5988e-05 | 2.5988e-05 | 2.5988e-05 | 0.0 | 0.00 Modify | 0.32655 | 0.32655 | 0.32655 | 0.0 | 0.55 Other | | 0.03918 | | | 0.07 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5844 ave 5844 max 5844 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 530940 ave 530940 max 530940 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 530940 Ave neighs/atom = 132.735 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 333.347409663622, Press = -1.18267259702387 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.369 | 5.369 | 5.369 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 48000 -13694.736 -13694.736 -13864.701 -13864.701 328.80778 328.80778 47323.792 47323.792 4.0727248 4.0727248 49000 -13688.718 -13688.718 -13862.026 -13862.026 335.27721 335.27721 47350.554 47350.554 -337.76391 -337.76391 Loop time of 58.1388 on 1 procs for 1000 steps with 4000 atoms Performance: 1.486 ns/day, 16.150 hours/ns, 17.200 timesteps/s 47.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 57.597 | 57.597 | 57.597 | 0.0 | 99.07 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.097168 | 0.097168 | 0.097168 | 0.0 | 0.17 Output | 3.2902e-05 | 3.2902e-05 | 3.2902e-05 | 0.0 | 0.00 Modify | 0.40582 | 0.40582 | 0.40582 | 0.0 | 0.70 Other | | 0.03908 | | | 0.07 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5844 ave 5844 max 5844 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 530920 ave 530920 max 530920 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 530920 Ave neighs/atom = 132.73 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 333.359055462001, Press = -1.07859900957719 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.369 | 5.369 | 5.369 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 49000 -13688.718 -13688.718 -13862.026 -13862.026 335.27721 335.27721 47350.554 47350.554 -337.76391 -337.76391 50000 -13696.326 -13696.326 -13869.287 -13869.287 334.60585 334.60585 47298.858 47298.858 217.51324 217.51324 Loop time of 58.8446 on 1 procs for 1000 steps with 4000 atoms Performance: 1.468 ns/day, 16.346 hours/ns, 16.994 timesteps/s 47.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 58.233 | 58.233 | 58.233 | 0.0 | 98.96 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.11835 | 0.11835 | 0.11835 | 0.0 | 0.20 Output | 3.2902e-05 | 3.2902e-05 | 3.2902e-05 | 0.0 | 0.00 Modify | 0.43448 | 0.43448 | 0.43448 | 0.0 | 0.74 Other | | 0.05921 | | | 0.10 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5846 ave 5846 max 5846 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 530448 ave 530448 max 530448 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 530448 Ave neighs/atom = 132.612 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 333.364003184358, Press = -0.472497551613195 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.369 | 5.369 | 5.369 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 50000 -13696.326 -13696.326 -13869.287 -13869.287 334.60585 334.60585 47298.858 47298.858 217.51324 217.51324 51000 -13697.677 -13697.677 -13871.915 -13871.915 337.07556 337.07556 47264.323 47264.323 917.91234 917.91234 Loop time of 54.8851 on 1 procs for 1000 steps with 4000 atoms Performance: 1.574 ns/day, 15.246 hours/ns, 18.220 timesteps/s 50.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 54.552 | 54.552 | 54.552 | 0.0 | 99.39 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.057657 | 0.057657 | 0.057657 | 0.0 | 0.11 Output | 3.314e-05 | 3.314e-05 | 3.314e-05 | 0.0 | 0.00 Modify | 0.23661 | 0.23661 | 0.23661 | 0.0 | 0.43 Other | | 0.03922 | | | 0.07 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 531588 ave 531588 max 531588 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 531588 Ave neighs/atom = 132.897 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 333.361772341875, Press = -0.651216281316662 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.369 | 5.369 | 5.369 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 51000 -13697.677 -13697.677 -13871.915 -13871.915 337.07556 337.07556 47264.323 47264.323 917.91234 917.91234 52000 -13693.978 -13693.978 -13868.336 -13868.336 337.30646 337.30646 47253.783 47253.783 1638.3559 1638.3559 Loop time of 50.902 on 1 procs for 1000 steps with 4000 atoms Performance: 1.697 ns/day, 14.139 hours/ns, 19.646 timesteps/s 54.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 50.529 | 50.529 | 50.529 | 0.0 | 99.27 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.05731 | 0.05731 | 0.05731 | 0.0 | 0.11 Output | 2.6941e-05 | 2.6941e-05 | 2.6941e-05 | 0.0 | 0.00 Modify | 0.2764 | 0.2764 | 0.2764 | 0.0 | 0.54 Other | | 0.03903 | | | 0.08 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5843 ave 5843 max 5843 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 531844 ave 531844 max 531844 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 531844 Ave neighs/atom = 132.961 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 333.35902204584, Press = -0.942695894767354 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.369 | 5.369 | 5.369 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 52000 -13693.978 -13693.978 -13868.336 -13868.336 337.30646 337.30646 47253.783 47253.783 1638.3559 1638.3559 53000 -13701.12 -13701.12 -13870.611 -13870.611 327.89128 327.89128 47249.14 47249.14 1387.6323 1387.6323 Loop time of 52.4164 on 1 procs for 1000 steps with 4000 atoms Performance: 1.648 ns/day, 14.560 hours/ns, 19.078 timesteps/s 52.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 51.943 | 51.943 | 51.943 | 0.0 | 99.10 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.05725 | 0.05725 | 0.05725 | 0.0 | 0.11 Output | 4.6968e-05 | 4.6968e-05 | 4.6968e-05 | 0.0 | 0.00 Modify | 0.33587 | 0.33587 | 0.33587 | 0.0 | 0.64 Other | | 0.08057 | | | 0.15 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5846 ave 5846 max 5846 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 531430 ave 531430 max 531430 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 531430 Ave neighs/atom = 132.857 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 333.332264738866, Press = -0.784371246670625 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.369 | 5.369 | 5.369 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 53000 -13701.12 -13701.12 -13870.611 -13870.611 327.89128 327.89128 47249.14 47249.14 1387.6323 1387.6323 54000 -13695.015 -13695.015 -13868.133 -13868.133 334.90815 334.90815 47298.395 47298.395 323.50151 323.50151 Loop time of 50.2425 on 1 procs for 1000 steps with 4000 atoms Performance: 1.720 ns/day, 13.956 hours/ns, 19.903 timesteps/s 55.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 49.857 | 49.857 | 49.857 | 0.0 | 99.23 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.057237 | 0.057237 | 0.057237 | 0.0 | 0.11 Output | 3.1948e-05 | 3.1948e-05 | 3.1948e-05 | 0.0 | 0.00 Modify | 0.30852 | 0.30852 | 0.30852 | 0.0 | 0.61 Other | | 0.01927 | | | 0.04 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5844 ave 5844 max 5844 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 531890 ave 531890 max 531890 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 531890 Ave neighs/atom = 132.972 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 333.304850534008, Press = -0.702701587051855 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.369 | 5.369 | 5.369 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 54000 -13695.015 -13695.015 -13868.133 -13868.133 334.90815 334.90815 47298.395 47298.395 323.50151 323.50151 55000 -13701.33 -13701.33 -13872.591 -13872.591 331.31471 331.31471 47268.082 47268.082 647.34807 647.34807 Loop time of 49.1322 on 1 procs for 1000 steps with 4000 atoms Performance: 1.759 ns/day, 13.648 hours/ns, 20.353 timesteps/s 56.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 48.758 | 48.758 | 48.758 | 0.0 | 99.24 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.077942 | 0.077942 | 0.077942 | 0.0 | 0.16 Output | 3.2902e-05 | 3.2902e-05 | 3.2902e-05 | 0.0 | 0.00 Modify | 0.27661 | 0.27661 | 0.27661 | 0.0 | 0.56 Other | | 0.01918 | | | 0.04 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5844 ave 5844 max 5844 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 531360 ave 531360 max 531360 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 531360 Ave neighs/atom = 132.84 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 333.261451442343, Press = -1.12212610276109 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.369 | 5.369 | 5.369 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 55000 -13701.33 -13701.33 -13872.591 -13872.591 331.31471 331.31471 47268.082 47268.082 647.34807 647.34807 56000 -13697.608 -13697.608 -13869.386 -13869.386 332.31569 332.31569 47281.157 47281.157 695.52064 695.52064 Loop time of 51.1052 on 1 procs for 1000 steps with 4000 atoms Performance: 1.691 ns/day, 14.196 hours/ns, 19.567 timesteps/s 54.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 50.711 | 50.711 | 50.711 | 0.0 | 99.23 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.057564 | 0.057564 | 0.057564 | 0.0 | 0.11 Output | 6.1035e-05 | 6.1035e-05 | 6.1035e-05 | 0.0 | 0.00 Modify | 0.29689 | 0.29689 | 0.29689 | 0.0 | 0.58 Other | | 0.03924 | | | 0.08 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5842 ave 5842 max 5842 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 532012 ave 532012 max 532012 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 532012 Ave neighs/atom = 133.003 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 333.26593459871, Press = -1.6736169823551 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.369 | 5.369 | 5.369 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 56000 -13697.608 -13697.608 -13869.386 -13869.386 332.31569 332.31569 47281.157 47281.157 695.52064 695.52064 57000 -13692.052 -13692.052 -13865.272 -13865.272 335.10424 335.10424 47305.291 47305.291 577.19508 577.19508 Loop time of 49.7412 on 1 procs for 1000 steps with 4000 atoms Performance: 1.737 ns/day, 13.817 hours/ns, 20.104 timesteps/s 55.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 49.358 | 49.358 | 49.358 | 0.0 | 99.23 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.077669 | 0.077669 | 0.077669 | 0.0 | 0.16 Output | 3.2187e-05 | 3.2187e-05 | 3.2187e-05 | 0.0 | 0.00 Modify | 0.28621 | 0.28621 | 0.28621 | 0.0 | 0.58 Other | | 0.01902 | | | 0.04 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 531452 ave 531452 max 531452 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 531452 Ave neighs/atom = 132.863 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 333.256224258201, Press = -1.26253386313654 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.369 | 5.369 | 5.369 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 57000 -13692.052 -13692.052 -13865.272 -13865.272 335.10424 335.10424 47305.291 47305.291 577.19508 577.19508 58000 -13695.135 -13695.135 -13868.99 -13868.99 336.33476 336.33476 47309.104 47309.104 -76.125771 -76.125771 Loop time of 44.6591 on 1 procs for 1000 steps with 4000 atoms Performance: 1.935 ns/day, 12.405 hours/ns, 22.392 timesteps/s 61.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 44.329 | 44.329 | 44.329 | 0.0 | 99.26 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.057175 | 0.057175 | 0.057175 | 0.0 | 0.13 Output | 3.1948e-05 | 3.1948e-05 | 3.1948e-05 | 0.0 | 0.00 Modify | 0.23286 | 0.23286 | 0.23286 | 0.0 | 0.52 Other | | 0.03978 | | | 0.09 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5843 ave 5843 max 5843 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 531194 ave 531194 max 531194 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 531194 Ave neighs/atom = 132.798 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 333.240677874521, Press = -0.696394913646403 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.369 | 5.369 | 5.369 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 58000 -13695.135 -13695.135 -13868.99 -13868.99 336.33476 336.33476 47309.104 47309.104 -76.125771 -76.125771 59000 -13700.639 -13700.639 -13869.802 -13869.802 327.2559 327.2559 47288.334 47288.334 389.82892 389.82892 Loop time of 46.0339 on 1 procs for 1000 steps with 4000 atoms Performance: 1.877 ns/day, 12.787 hours/ns, 21.723 timesteps/s 60.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 45.701 | 45.701 | 45.701 | 0.0 | 99.28 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.037241 | 0.037241 | 0.037241 | 0.0 | 0.08 Output | 3.314e-05 | 3.314e-05 | 3.314e-05 | 0.0 | 0.00 Modify | 0.25638 | 0.25638 | 0.25638 | 0.0 | 0.56 Other | | 0.03914 | | | 0.09 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5845 ave 5845 max 5845 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 531336 ave 531336 max 531336 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 531336 Ave neighs/atom = 132.834 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 333.232757509204, Press = -0.552296961386434 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.369 | 5.369 | 5.369 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 59000 -13700.639 -13700.639 -13869.802 -13869.802 327.2559 327.2559 47288.334 47288.334 389.82892 389.82892 60000 -13695.472 -13695.472 -13866.392 -13866.392 330.65728 330.65728 47301.83 47301.83 506.10816 506.10816 Loop time of 42.0976 on 1 procs for 1000 steps with 4000 atoms Performance: 2.052 ns/day, 11.694 hours/ns, 23.754 timesteps/s 65.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 41.805 | 41.805 | 41.805 | 0.0 | 99.30 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.03732 | 0.03732 | 0.03732 | 0.0 | 0.09 Output | 3.2902e-05 | 3.2902e-05 | 3.2902e-05 | 0.0 | 0.00 Modify | 0.23671 | 0.23671 | 0.23671 | 0.0 | 0.56 Other | | 0.01899 | | | 0.05 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5845 ave 5845 max 5845 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 531648 ave 531648 max 531648 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 531648 Ave neighs/atom = 132.912 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 333.207175904892, Press = -0.683047472337526 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.369 | 5.369 | 5.369 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 60000 -13695.472 -13695.472 -13866.392 -13866.392 330.65728 330.65728 47301.83 47301.83 506.10816 506.10816 61000 -13701.3 -13701.3 -13871.111 -13871.111 328.51173 328.51173 47230.886 47230.886 1794.0443 1794.0443 Loop time of 43.4018 on 1 procs for 1000 steps with 4000 atoms Performance: 1.991 ns/day, 12.056 hours/ns, 23.041 timesteps/s 63.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 43.018 | 43.018 | 43.018 | 0.0 | 99.12 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.057717 | 0.057717 | 0.057717 | 0.0 | 0.13 Output | 3.1948e-05 | 3.1948e-05 | 3.1948e-05 | 0.0 | 0.00 Modify | 0.28666 | 0.28666 | 0.28666 | 0.0 | 0.66 Other | | 0.03898 | | | 0.09 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5842 ave 5842 max 5842 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 531544 ave 531544 max 531544 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 531544 Ave neighs/atom = 132.886 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 333.162981173956, Press = -1.61676042167277 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.369 | 5.369 | 5.369 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 61000 -13701.3 -13701.3 -13871.111 -13871.111 328.51173 328.51173 47230.886 47230.886 1794.0443 1794.0443 62000 -13694.88 -13694.88 -13871.577 -13871.577 341.83131 341.83131 47278.43 47278.43 650.21002 650.21002 Loop time of 45.4972 on 1 procs for 1000 steps with 4000 atoms Performance: 1.899 ns/day, 12.638 hours/ns, 21.979 timesteps/s 60.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 45.098 | 45.098 | 45.098 | 0.0 | 99.12 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.09629 | 0.09629 | 0.09629 | 0.0 | 0.21 Output | 3.1948e-05 | 3.1948e-05 | 3.1948e-05 | 0.0 | 0.00 Modify | 0.24365 | 0.24365 | 0.24365 | 0.0 | 0.54 Other | | 0.05902 | | | 0.13 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5843 ave 5843 max 5843 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 532032 ave 532032 max 532032 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 532032 Ave neighs/atom = 133.008 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 333.152947413694, Press = -1.0747286650947 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.369 | 5.369 | 5.369 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 62000 -13694.88 -13694.88 -13871.577 -13871.577 341.83131 341.83131 47278.43 47278.43 650.21002 650.21002 63000 -13701.954 -13701.954 -13871.183 -13871.183 327.38583 327.38583 47275.707 47275.707 555.59472 555.59472 Loop time of 46.2235 on 1 procs for 1000 steps with 4000 atoms Performance: 1.869 ns/day, 12.840 hours/ns, 21.634 timesteps/s 60.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 45.969 | 45.969 | 45.969 | 0.0 | 99.45 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.037784 | 0.037784 | 0.037784 | 0.0 | 0.08 Output | 3.1948e-05 | 3.1948e-05 | 3.1948e-05 | 0.0 | 0.00 Modify | 0.19794 | 0.19794 | 0.19794 | 0.0 | 0.43 Other | | 0.01901 | | | 0.04 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5842 ave 5842 max 5842 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 531796 ave 531796 max 531796 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 531796 Ave neighs/atom = 132.949 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 333.115614453045, Press = -0.351566519416768 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.369 | 5.369 | 5.369 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 63000 -13701.954 -13701.954 -13871.183 -13871.183 327.38583 327.38583 47275.707 47275.707 555.59472 555.59472 64000 -13695.174 -13695.174 -13866.304 -13866.304 331.06292 331.06292 47269.381 47269.381 1310.9586 1310.9586 Loop time of 41.1885 on 1 procs for 1000 steps with 4000 atoms Performance: 2.098 ns/day, 11.441 hours/ns, 24.279 timesteps/s 67.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 40.774 | 40.774 | 40.774 | 0.0 | 98.99 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.057358 | 0.057358 | 0.057358 | 0.0 | 0.14 Output | 3.0041e-05 | 3.0041e-05 | 3.0041e-05 | 0.0 | 0.00 Modify | 0.33748 | 0.33748 | 0.33748 | 0.0 | 0.82 Other | | 0.01941 | | | 0.05 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5844 ave 5844 max 5844 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 531638 ave 531638 max 531638 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 531638 Ave neighs/atom = 132.91 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 333.097548195255, Press = -0.240429694948605 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.369 | 5.369 | 5.369 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 64000 -13695.174 -13695.174 -13866.304 -13866.304 331.06292 331.06292 47269.381 47269.381 1310.9586 1310.9586 65000 -13699.913 -13699.913 -13868.98 -13868.98 327.07184 327.07184 47252.725 47252.725 1537.7551 1537.7551 Loop time of 40.2914 on 1 procs for 1000 steps with 4000 atoms Performance: 2.144 ns/day, 11.192 hours/ns, 24.819 timesteps/s 68.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 39.998 | 39.998 | 39.998 | 0.0 | 99.27 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.077161 | 0.077161 | 0.077161 | 0.0 | 0.19 Output | 3.4094e-05 | 3.4094e-05 | 3.4094e-05 | 0.0 | 0.00 Modify | 0.19746 | 0.19746 | 0.19746 | 0.0 | 0.49 Other | | 0.01895 | | | 0.05 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5845 ave 5845 max 5845 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 531502 ave 531502 max 531502 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 531502 Ave neighs/atom = 132.875 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 333.10026478687, Press = -0.45841386041759 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.369 | 5.369 | 5.369 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 65000 -13699.913 -13699.913 -13868.98 -13868.98 327.07184 327.07184 47252.725 47252.725 1537.7551 1537.7551 66000 -13694.583 -13694.583 -13867.619 -13867.619 334.75041 334.75041 47213.238 47213.238 2812.1614 2812.1614 Loop time of 43.7898 on 1 procs for 1000 steps with 4000 atoms Performance: 1.973 ns/day, 12.164 hours/ns, 22.836 timesteps/s 63.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 43.446 | 43.446 | 43.446 | 0.0 | 99.21 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.037724 | 0.037724 | 0.037724 | 0.0 | 0.09 Output | 3.4094e-05 | 3.4094e-05 | 3.4094e-05 | 0.0 | 0.00 Modify | 0.22667 | 0.22667 | 0.22667 | 0.0 | 0.52 Other | | 0.07937 | | | 0.18 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5844 ave 5844 max 5844 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 531914 ave 531914 max 531914 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 531914 Ave neighs/atom = 132.978 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 333.06847919866, Press = -0.340540432552023 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.369 | 5.369 | 5.369 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 66000 -13694.583 -13694.583 -13867.619 -13867.619 334.75041 334.75041 47213.238 47213.238 2812.1614 2812.1614 67000 -13699.447 -13699.447 -13868.757 -13868.757 327.54007 327.54007 47189.289 47189.289 3322.8817 3322.8817 Loop time of 43.0134 on 1 procs for 1000 steps with 4000 atoms Performance: 2.009 ns/day, 11.948 hours/ns, 23.249 timesteps/s 64.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 42.63 | 42.63 | 42.63 | 0.0 | 99.11 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.057161 | 0.057161 | 0.057161 | 0.0 | 0.13 Output | 3.3855e-05 | 3.3855e-05 | 3.3855e-05 | 0.0 | 0.00 Modify | 0.3072 | 0.3072 | 0.3072 | 0.0 | 0.71 Other | | 0.01918 | | | 0.04 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5852 ave 5852 max 5852 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 531952 ave 531952 max 531952 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 531952 Ave neighs/atom = 132.988 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 333.050422489305, Press = -0.424187153903107 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.369 | 5.369 | 5.369 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 67000 -13699.447 -13699.447 -13868.757 -13868.757 327.54007 327.54007 47189.289 47189.289 3322.8817 3322.8817 68000 -13692.296 -13692.296 -13868.288 -13868.288 340.46799 340.46799 47266.625 47266.625 1358.7721 1358.7721 Loop time of 40.5113 on 1 procs for 1000 steps with 4000 atoms Performance: 2.133 ns/day, 11.253 hours/ns, 24.684 timesteps/s 68.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 40.239 | 40.239 | 40.239 | 0.0 | 99.33 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.037382 | 0.037382 | 0.037382 | 0.0 | 0.09 Output | 2.6941e-05 | 2.6941e-05 | 2.6941e-05 | 0.0 | 0.00 Modify | 0.21614 | 0.21614 | 0.21614 | 0.0 | 0.53 Other | | 0.01916 | | | 0.05 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5846 ave 5846 max 5846 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 532064 ave 532064 max 532064 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 532064 Ave neighs/atom = 133.016 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 333.023347741508, Press = -0.335864172538117 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.369 | 5.369 | 5.369 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 68000 -13692.296 -13692.296 -13868.288 -13868.288 340.46799 340.46799 47266.625 47266.625 1358.7721 1358.7721 69000 -13697.077 -13697.077 -13865.684 -13865.684 326.18235 326.18235 47259.314 47259.314 1714.6479 1714.6479 Loop time of 42.0188 on 1 procs for 1000 steps with 4000 atoms Performance: 2.056 ns/day, 11.672 hours/ns, 23.799 timesteps/s 66.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 41.686 | 41.686 | 41.686 | 0.0 | 99.21 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.057229 | 0.057229 | 0.057229 | 0.0 | 0.14 Output | 3.9101e-05 | 3.9101e-05 | 3.9101e-05 | 0.0 | 0.00 Modify | 0.21619 | 0.21619 | 0.21619 | 0.0 | 0.51 Other | | 0.05918 | | | 0.14 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5844 ave 5844 max 5844 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 531706 ave 531706 max 531706 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 531706 Ave neighs/atom = 132.927 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 333.027240083951, Press = -0.401909650912026 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.369 | 5.369 | 5.369 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 69000 -13697.077 -13697.077 -13865.684 -13865.684 326.18235 326.18235 47259.314 47259.314 1714.6479 1714.6479 70000 -13690.544 -13690.544 -13867.572 -13867.572 342.47235 342.47235 47291.106 47291.106 670.74074 670.74074 Loop time of 41.6081 on 1 procs for 1000 steps with 4000 atoms Performance: 2.077 ns/day, 11.558 hours/ns, 24.034 timesteps/s 66.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 41.296 | 41.296 | 41.296 | 0.0 | 99.25 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.037365 | 0.037365 | 0.037365 | 0.0 | 0.09 Output | 2.5988e-05 | 2.5988e-05 | 2.5988e-05 | 0.0 | 0.00 Modify | 0.25559 | 0.25559 | 0.25559 | 0.0 | 0.61 Other | | 0.01891 | | | 0.05 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5844 ave 5844 max 5844 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 531420 ave 531420 max 531420 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 531420 Ave neighs/atom = 132.855 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 333.061306112419, Press = -0.213784701832976 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.369 | 5.369 | 5.369 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 70000 -13690.544 -13690.544 -13867.572 -13867.572 342.47235 342.47235 47291.106 47291.106 670.74074 670.74074 71000 -13695.79 -13695.79 -13869.53 -13869.53 336.11188 336.11188 47277.142 47277.142 834.87654 834.87654 Loop time of 40.6045 on 1 procs for 1000 steps with 4000 atoms Performance: 2.128 ns/day, 11.279 hours/ns, 24.628 timesteps/s 68.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 40.271 | 40.271 | 40.271 | 0.0 | 99.18 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.077328 | 0.077328 | 0.077328 | 0.0 | 0.19 Output | 3.4094e-05 | 3.4094e-05 | 3.4094e-05 | 0.0 | 0.00 Modify | 0.21656 | 0.21656 | 0.21656 | 0.0 | 0.53 Other | | 0.03916 | | | 0.10 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5842 ave 5842 max 5842 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 531132 ave 531132 max 531132 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 531132 Ave neighs/atom = 132.783 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" jump SELF break # Write final averaged volume to file if temperature and volume have converged; otherwise wirte a # flag to indicate non-convergence. variable myStep equal step if "${myStep} < 2000000" then "print '${V}' file output/vol_T333.15.out" else "print 'not_converged' file output/vol_T333.15.out" print '${V}' file output/vol_T333.15.out 47311.551529585 print "LAMMPS calculation completed" LAMMPS calculation completed quit 0