# periodic boundary conditions along all three dimensions boundary p p p # Set neighbor skin variable neigh_skin equal 2.0*${_u_distance} variable neigh_skin equal 2.0*1 neighbor ${neigh_skin} bin neighbor 2 bin # create a supercell with cubic lattice (fcc, bcc, sc, or diamond) # using 10*10*10 conventional (orthogonal) unit cells variable latticeconst_converted equal 5.653579071164131*${_u_distance} variable latticeconst_converted equal 5.653579071164131*1 lattice fcc ${latticeconst_converted} lattice fcc 5.65357907116413 Lattice spacing in x,y,z = 5.65358 5.65358 5.65358 region simbox block 0 10 0 10 0 10 units lattice create_box 1 simbox Created orthogonal box = (0 0 0) to (56.5358 56.5358 56.5358) 1 by 1 by 1 MPI processor grid create_atoms 1 box Created 4000 atoms create_atoms CPU = 0.00117993 secs variable mass_converted equal 83.798*${_u_mass} variable mass_converted equal 83.798*1 kim_interactions Kr #=== BEGIN kim_interactions ================================== pair_style kim LJ_Shifted_Bernardes_1958LowCutoff_Kr__MO_995724792024_004 pair_coeff * * Kr #=== END kim_interactions ==================================== mass 1 ${mass_converted} mass 1 83.798 # initial volume variable v equal vol # assign formula variable V0 equal ${v} # evaluate initial value variable V0 equal 180705.100868827 variable V0_metal equal ${V0}/(${_u_distance}*${_u_distance}*${_u_distance}) variable V0_metal equal 180705.100868827/(${_u_distance}*${_u_distance}*${_u_distance}) variable V0_metal equal 180705.100868827/(1*${_u_distance}*${_u_distance}) variable V0_metal equal 180705.100868827/(1*1*${_u_distance}) variable V0_metal equal 180705.100868827/(1*1*1) variable V0_metal_times1000 equal ${V0_metal}*1000 variable V0_metal_times1000 equal 180705.100868827*1000 print "Initial system volume: ${V0_metal} Angstroms^3" Initial system volume: 180705.100868827 Angstroms^3 # set the time step to 0.001 picoseconds variable timestep_converted equal 0.001*${_u_time} variable timestep_converted equal 0.001*1 timestep ${timestep_converted} timestep 0.001 variable temp_converted equal 253.15*${_u_temperature} variable temp_converted equal 253.15*1 variable Tdamp_converted equal 0.1*${_u_time} variable Tdamp_converted equal 0.1*1 variable press_converted equal 0.0*${_u_pressure} variable press_converted equal 0.0*1 variable Pdamp_converted equal 1*${_u_time} variable Pdamp_converted equal 1*1 # create initial velocities consistent with the chosen temperature velocity all create ${temp_converted} 17 mom yes rot yes velocity all create 253.15 17 mom yes rot yes # set NPT ensemble for all atoms fix ensemble all npt temp ${temp_converted} ${temp_converted} ${Tdamp_converted} iso ${press_converted} ${press_converted} ${Pdamp_converted} fix ensemble all npt temp 253.15 ${temp_converted} ${Tdamp_converted} iso ${press_converted} ${press_converted} ${Pdamp_converted} fix ensemble all npt temp 253.15 253.15 ${Tdamp_converted} iso ${press_converted} ${press_converted} ${Pdamp_converted} fix ensemble all npt temp 253.15 253.15 0.1 iso ${press_converted} ${press_converted} ${Pdamp_converted} fix ensemble all npt temp 253.15 253.15 0.1 iso 0 ${press_converted} ${Pdamp_converted} fix ensemble all npt temp 253.15 253.15 0.1 iso 0 0 ${Pdamp_converted} fix ensemble all npt temp 253.15 253.15 0.1 iso 0 0 1 # compute the time averages of pressure, temperature, and volume, respectively # ignore the first 5000 timesteps variable etotal_metal equal etotal/${_u_energy} variable etotal_metal equal etotal/1 variable pe_metal equal pe/${_u_energy} variable pe_metal equal pe/1 variable T_metal equal temp/${_u_temperature} variable T_metal equal temp/1 variable V_metal equal vol/(${_u_distance}*${_u_distance}*${_u_distance}) variable V_metal equal vol/(1*${_u_distance}*${_u_distance}) variable V_metal equal vol/(1*1*${_u_distance}) variable V_metal equal vol/(1*1*1) variable P_metal equal press/${_u_pressure} variable P_metal equal press/1 fix avgmyTemp all ave/time 5 20 100 v_T_metal ave running start 5000 fix avgmyPress all ave/time 5 20 100 v_P_metal ave running start 5000 fix avgmyVol all ave/time 5 20 100 v_V_metal ave running start 5000 # extract fix quantities into variables so they can be used in if-else logic later. variable T equal f_avgmyTemp variable P equal f_avgmyPress variable V equal f_avgmyVol # set error bounds for temperature and pressure in original metal units (K and bar) variable T_low equal "253.15 - 0.2" variable T_up equal "253.15 + 0.2" variable P_low equal "0.0 - 0.2" variable P_up equal "0.0 + 0.2" # print to logfile every 1000 timesteps thermo_style custom step etotal v_etotal_metal pe v_pe_metal temp v_T_metal vol v_V_metal press v_P_metal thermo 1000 # Run a simulation for at most 2000*1000 timesteps. At each 1000th time step, check # whether the temperature and pressure have converged. If yes, break. label top variable a loop 2000 run 1000 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 11.91 ghost atom cutoff = 11.91 binsize = 5.955, bins = 10 10 10 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 11.91 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Per MPI rank memory allocation (min/avg/max) = 5.481 | 5.481 | 5.481 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 0 -301.13077 -301.13077 -431.98687 -431.98687 253.15 253.15 180705.1 180705.1 773.46851 773.46851 1000 -158.09035 -158.09035 -280.58078 -280.58078 236.96604 236.96604 236724.4 236724.4 917.64171 917.64171 Loop time of 25.5422 on 1 procs for 1000 steps with 4000 atoms Performance: 3.383 ns/day, 7.095 hours/ns, 39.151 timesteps/s 62.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 24.558 | 24.558 | 24.558 | 0.0 | 96.15 Neigh | 0.47086 | 0.47086 | 0.47086 | 0.0 | 1.84 Comm | 0.16687 | 0.16687 | 0.16687 | 0.0 | 0.65 Output | 6.2943e-05 | 6.2943e-05 | 6.2943e-05 | 0.0 | 0.00 Modify | 0.31907 | 0.31907 | 0.31907 | 0.0 | 1.25 Other | | 0.02712 | | | 0.11 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6449 ave 6449 max 6449 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 482964 ave 482964 max 482964 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 482964 Ave neighs/atom = 120.741 Neighbor list builds = 12 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 0, Press = 0 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.866 | 5.866 | 5.866 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 1000 -158.09035 -158.09035 -280.58078 -280.58078 236.96604 236.96604 236724.4 236724.4 917.64171 917.64171 2000 -82.056049 -82.056049 -213.98092 -213.98092 255.21761 255.21761 300849.02 300849.02 426.18121 426.18121 Loop time of 14.943 on 1 procs for 1000 steps with 4000 atoms Performance: 5.782 ns/day, 4.151 hours/ns, 66.921 timesteps/s 84.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 14.189 | 14.189 | 14.189 | 0.0 | 94.96 Neigh | 0.3464 | 0.3464 | 0.3464 | 0.0 | 2.32 Comm | 0.064055 | 0.064055 | 0.064055 | 0.0 | 0.43 Output | 4.8161e-05 | 4.8161e-05 | 4.8161e-05 | 0.0 | 0.00 Modify | 0.31721 | 0.31721 | 0.31721 | 0.0 | 2.12 Other | | 0.02585 | | | 0.17 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5997 ave 5997 max 5997 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 376854 ave 376854 max 376854 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 376854 Ave neighs/atom = 94.2135 Neighbor list builds = 13 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 0, Press = 0 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.869 | 5.869 | 5.869 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 2000 -82.056049 -82.056049 -213.98092 -213.98092 255.21761 255.21761 300849.02 300849.02 426.18121 426.18121 3000 -49.475004 -49.475004 -180.53146 -180.53146 253.5376 253.5376 354945.57 354945.57 265.17433 265.17433 Loop time of 16.7514 on 1 procs for 1000 steps with 4000 atoms Performance: 5.158 ns/day, 4.653 hours/ns, 59.696 timesteps/s 63.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 15.924 | 15.924 | 15.924 | 0.0 | 95.06 Neigh | 0.33904 | 0.33904 | 0.33904 | 0.0 | 2.02 Comm | 0.060349 | 0.060349 | 0.060349 | 0.0 | 0.36 Output | 6.1989e-05 | 6.1989e-05 | 6.1989e-05 | 0.0 | 0.00 Modify | 0.37994 | 0.37994 | 0.37994 | 0.0 | 2.27 Other | | 0.0478 | | | 0.29 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5655 ave 5655 max 5655 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 319378 ave 319378 max 319378 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 319378 Ave neighs/atom = 79.8445 Neighbor list builds = 11 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 0, Press = 0 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.869 | 5.869 | 5.869 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 3000 -49.475004 -49.475004 -180.53146 -180.53146 253.5376 253.5376 354945.57 354945.57 265.17433 265.17433 4000 -26.923819 -26.923819 -156.16333 -156.16333 250.02259 250.02259 408413.69 408413.69 207.09706 207.09706 Loop time of 11.2703 on 1 procs for 1000 steps with 4000 atoms Performance: 7.666 ns/day, 3.131 hours/ns, 88.729 timesteps/s 83.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.595 | 10.595 | 10.595 | 0.0 | 94.01 Neigh | 0.21612 | 0.21612 | 0.21612 | 0.0 | 1.92 Comm | 0.085136 | 0.085136 | 0.085136 | 0.0 | 0.76 Output | 4.8876e-05 | 4.8876e-05 | 4.8876e-05 | 0.0 | 0.00 Modify | 0.34779 | 0.34779 | 0.34779 | 0.0 | 3.09 Other | | 0.02602 | | | 0.23 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5320 ave 5320 max 5320 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 278898 ave 278898 max 278898 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 278898 Ave neighs/atom = 69.7245 Neighbor list builds = 10 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 0, Press = 0 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.872 | 5.872 | 5.872 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 4000 -26.923819 -26.923819 -156.16333 -156.16333 250.02259 250.02259 408413.69 408413.69 207.09706 207.09706 5000 -6.6421544 -6.6421544 -138.4043 -138.4043 254.9028 254.9028 465850.5 465850.5 164.55327 164.55327 Loop time of 12.7595 on 1 procs for 1000 steps with 4000 atoms Performance: 6.771 ns/day, 3.544 hours/ns, 78.373 timesteps/s 64.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 12.046 | 12.046 | 12.046 | 0.0 | 94.41 Neigh | 0.29355 | 0.29355 | 0.29355 | 0.0 | 2.30 Comm | 0.112 | 0.112 | 0.112 | 0.0 | 0.88 Output | 3.6001e-05 | 3.6001e-05 | 3.6001e-05 | 0.0 | 0.00 Modify | 0.28289 | 0.28289 | 0.28289 | 0.0 | 2.22 Other | | 0.02507 | | | 0.20 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5041 ave 5041 max 5041 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 244532 ave 244532 max 244532 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 244532 Ave neighs/atom = 61.133 Neighbor list builds = 10 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 255.170626323701, Press = 173.068348516831 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.876 | 5.876 | 5.876 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 5000 -6.6421544 -6.6421544 -138.4043 -138.4043 254.9028 254.9028 465850.5 465850.5 164.55327 164.55327 6000 7.3848893 7.3848893 -122.74943 -122.74943 251.75366 251.75366 530028.34 530028.34 135.11766 135.11766 Loop time of 21.1713 on 1 procs for 1000 steps with 4000 atoms Performance: 4.081 ns/day, 5.881 hours/ns, 47.234 timesteps/s 34.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 19.82 | 19.82 | 19.82 | 0.0 | 93.62 Neigh | 0.46847 | 0.46847 | 0.46847 | 0.0 | 2.21 Comm | 0.14435 | 0.14435 | 0.14435 | 0.0 | 0.68 Output | 6.7949e-05 | 6.7949e-05 | 6.7949e-05 | 0.0 | 0.00 Modify | 0.64259 | 0.64259 | 0.64259 | 0.0 | 3.04 Other | | 0.0954 | | | 0.45 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4723 ave 4723 max 4723 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 213744 ave 213744 max 213744 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 213744 Ave neighs/atom = 53.436 Neighbor list builds = 11 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 253.448420331585, Press = 151.595943329376 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.876 | 5.876 | 5.876 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 6000 7.3848893 7.3848893 -122.74943 -122.74943 251.75366 251.75366 530028.34 530028.34 135.11766 135.11766 7000 21.144994 21.144994 -108.51451 -108.51451 250.8351 250.8351 603347.11 603347.11 143.98556 143.98556 Loop time of 12.676 on 1 procs for 1000 steps with 4000 atoms Performance: 6.816 ns/day, 3.521 hours/ns, 78.890 timesteps/s 52.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 11.787 | 11.787 | 11.787 | 0.0 | 92.99 Neigh | 0.26064 | 0.26064 | 0.26064 | 0.0 | 2.06 Comm | 0.08042 | 0.08042 | 0.08042 | 0.0 | 0.63 Output | 4.7922e-05 | 4.7922e-05 | 4.7922e-05 | 0.0 | 0.00 Modify | 0.50409 | 0.50409 | 0.50409 | 0.0 | 3.98 Other | | 0.04388 | | | 0.35 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4444 ave 4444 max 4444 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 189194 ave 189194 max 189194 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 189194 Ave neighs/atom = 47.2985 Neighbor list builds = 11 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 253.159550508684, Press = 142.767197988541 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.88 | 5.88 | 5.88 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 7000 21.144994 21.144994 -108.51451 -108.51451 250.8351 250.8351 603347.11 603347.11 143.98556 143.98556 8000 33.785225 33.785225 -97.673571 -97.673571 254.31595 254.31595 692997.82 692997.82 105.24838 105.24838 Loop time of 6.68762 on 1 procs for 1000 steps with 4000 atoms Performance: 12.919 ns/day, 1.858 hours/ns, 149.530 timesteps/s 89.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 6.138 | 6.138 | 6.138 | 0.0 | 91.78 Neigh | 0.14461 | 0.14461 | 0.14461 | 0.0 | 2.16 Comm | 0.060296 | 0.060296 | 0.060296 | 0.0 | 0.90 Output | 4.8876e-05 | 4.8876e-05 | 4.8876e-05 | 0.0 | 0.00 Modify | 0.30998 | 0.30998 | 0.30998 | 0.0 | 4.64 Other | | 0.03468 | | | 0.52 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4193 ave 4193 max 4193 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 166694 ave 166694 max 166694 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 166694 Ave neighs/atom = 41.6735 Neighbor list builds = 11 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 253.246548271237, Press = 138.659963814654 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.88 | 5.88 | 5.88 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 8000 33.785225 33.785225 -97.673571 -97.673571 254.31595 254.31595 692997.82 692997.82 105.24838 105.24838 9000 45.465158 45.465158 -85.468595 -85.468595 253.30023 253.30023 788787.76 788787.76 104.69312 104.69312 Loop time of 6.67081 on 1 procs for 1000 steps with 4000 atoms Performance: 12.952 ns/day, 1.853 hours/ns, 149.907 timesteps/s 80.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 6.1349 | 6.1349 | 6.1349 | 0.0 | 91.97 Neigh | 0.15432 | 0.15432 | 0.15432 | 0.0 | 2.31 Comm | 0.044262 | 0.044262 | 0.044262 | 0.0 | 0.66 Output | 5.2929e-05 | 5.2929e-05 | 5.2929e-05 | 0.0 | 0.00 Modify | 0.31247 | 0.31247 | 0.31247 | 0.0 | 4.68 Other | | 0.02479 | | | 0.37 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3950 ave 3950 max 3950 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 147508 ave 147508 max 147508 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 147508 Ave neighs/atom = 36.877 Neighbor list builds = 11 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 253.086864375752, Press = 130.329337305622 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.885 | 5.885 | 5.885 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 9000 45.465158 45.465158 -85.468595 -85.468595 253.30023 253.30023 788787.76 788787.76 104.69312 104.69312 10000 56.514612 56.514612 -75.404584 -75.404584 255.20663 255.20663 908346.98 908346.98 105.60012 105.60012 Loop time of 6.0079 on 1 procs for 1000 steps with 4000 atoms Performance: 14.381 ns/day, 1.669 hours/ns, 166.447 timesteps/s 82.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 5.4727 | 5.4727 | 5.4727 | 0.0 | 91.09 Neigh | 0.14635 | 0.14635 | 0.14635 | 0.0 | 2.44 Comm | 0.043726 | 0.043726 | 0.043726 | 0.0 | 0.73 Output | 5.6982e-05 | 5.6982e-05 | 5.6982e-05 | 0.0 | 0.00 Modify | 0.30765 | 0.30765 | 0.30765 | 0.0 | 5.12 Other | | 0.03742 | | | 0.62 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3764 ave 3764 max 3764 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 129606 ave 129606 max 129606 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 129606 Ave neighs/atom = 32.4015 Neighbor list builds = 12 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 253.074574071385, Press = 125.279991236253 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.891 | 5.891 | 5.891 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 10000 56.514612 56.514612 -75.404584 -75.404584 255.20663 255.20663 908346.98 908346.98 105.60012 105.60012 11000 63.23162 63.23162 -67.082614 -67.082614 252.10172 252.10172 1045852 1045852 85.033216 85.033216 Loop time of 7.77599 on 1 procs for 1000 steps with 4000 atoms Performance: 11.111 ns/day, 2.160 hours/ns, 128.601 timesteps/s 56.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 7.0073 | 7.0073 | 7.0073 | 0.0 | 90.12 Neigh | 0.22503 | 0.22503 | 0.22503 | 0.0 | 2.89 Comm | 0.059284 | 0.059284 | 0.059284 | 0.0 | 0.76 Output | 4.6968e-05 | 4.6968e-05 | 4.6968e-05 | 0.0 | 0.00 Modify | 0.43 | 0.43 | 0.43 | 0.0 | 5.53 Other | | 0.05428 | | | 0.70 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3509 ave 3509 max 3509 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 113604 ave 113604 max 113604 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 113604 Ave neighs/atom = 28.401 Neighbor list builds = 12 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 253.137245541437, Press = 119.719367135995 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.896 | 5.896 | 5.896 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 11000 63.23162 63.23162 -67.082614 -67.082614 252.10172 252.10172 1045852 1045852 85.033216 85.033216 12000 71.83467 71.83467 -60.148668 -60.148668 255.33072 255.33072 1206184.3 1206184.3 81.488378 81.488378 Loop time of 11.8086 on 1 procs for 1000 steps with 4000 atoms Performance: 7.317 ns/day, 3.280 hours/ns, 84.684 timesteps/s 34.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.307 | 10.307 | 10.307 | 0.0 | 87.29 Neigh | 0.44522 | 0.44522 | 0.44522 | 0.0 | 3.77 Comm | 0.092101 | 0.092101 | 0.092101 | 0.0 | 0.78 Output | 4.9114e-05 | 4.9114e-05 | 4.9114e-05 | 0.0 | 0.00 Modify | 0.89066 | 0.89066 | 0.89066 | 0.0 | 7.54 Other | | 0.07337 | | | 0.62 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3283 ave 3283 max 3283 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 99020 ave 99020 max 99020 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 99020 Ave neighs/atom = 24.755 Neighbor list builds = 13 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 253.085602929345, Press = 114.403007017742 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.896 | 5.896 | 5.896 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 12000 71.83467 71.83467 -60.148668 -60.148668 255.33072 255.33072 1206184.3 1206184.3 81.488378 81.488378 13000 78.305467 78.305467 -53.632287 -53.632287 255.24253 255.24253 1399444 1399444 71.644296 71.644296 Loop time of 4.9727 on 1 procs for 1000 steps with 4000 atoms Performance: 17.375 ns/day, 1.381 hours/ns, 201.098 timesteps/s 72.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.4134 | 4.4134 | 4.4134 | 0.0 | 88.75 Neigh | 0.17427 | 0.17427 | 0.17427 | 0.0 | 3.50 Comm | 0.036405 | 0.036405 | 0.036405 | 0.0 | 0.73 Output | 4.0054e-05 | 4.0054e-05 | 4.0054e-05 | 0.0 | 0.00 Modify | 0.32508 | 0.32508 | 0.32508 | 0.0 | 6.54 Other | | 0.0235 | | | 0.47 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3113 ave 3113 max 3113 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 86892 ave 86892 max 86892 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 86892 Ave neighs/atom = 21.723 Neighbor list builds = 13 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 253.065603143873, Press = 109.673565316751 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.903 | 5.903 | 5.903 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 13000 78.305467 78.305467 -53.632287 -53.632287 255.24253 255.24253 1399444 1399444 71.644296 71.644296 14000 85.131379 85.131379 -46.098601 -46.098601 253.87329 253.87329 1632254.9 1632254.9 67.858346 67.858346 Loop time of 4.96755 on 1 procs for 1000 steps with 4000 atoms Performance: 17.393 ns/day, 1.380 hours/ns, 201.306 timesteps/s 66.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.3886 | 4.3886 | 4.3886 | 0.0 | 88.35 Neigh | 0.15072 | 0.15072 | 0.15072 | 0.0 | 3.03 Comm | 0.086509 | 0.086509 | 0.086509 | 0.0 | 1.74 Output | 5.0068e-05 | 5.0068e-05 | 5.0068e-05 | 0.0 | 0.00 Modify | 0.31855 | 0.31855 | 0.31855 | 0.0 | 6.41 Other | | 0.0231 | | | 0.47 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2890 ave 2890 max 2890 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 74742 ave 74742 max 74742 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 74742 Ave neighs/atom = 18.6855 Neighbor list builds = 14 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 253.052768534532, Press = 105.351699495866 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.91 | 5.91 | 5.91 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 14000 85.131379 85.131379 -46.098601 -46.098601 253.87329 253.87329 1632254.9 1632254.9 67.858346 67.858346 15000 93.265198 93.265198 -40.110925 -40.110925 258.02515 258.02515 1904082.3 1904082.3 57.412022 57.412022 Loop time of 3.3659 on 1 procs for 1000 steps with 4000 atoms Performance: 25.669 ns/day, 0.935 hours/ns, 297.098 timesteps/s 87.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.8838 | 2.8838 | 2.8838 | 0.0 | 85.68 Neigh | 0.12669 | 0.12669 | 0.12669 | 0.0 | 3.76 Comm | 0.046264 | 0.046264 | 0.046264 | 0.0 | 1.37 Output | 4.0054e-05 | 4.0054e-05 | 4.0054e-05 | 0.0 | 0.00 Modify | 0.28068 | 0.28068 | 0.28068 | 0.0 | 8.34 Other | | 0.02842 | | | 0.84 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2747 ave 2747 max 2747 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 64558 ave 64558 max 64558 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 64558 Ave neighs/atom = 16.1395 Neighbor list builds = 14 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 253.103202576234, Press = 100.97729420698 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.917 | 5.917 | 5.917 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 15000 93.265198 93.265198 -40.110925 -40.110925 258.02515 258.02515 1904082.3 1904082.3 57.412022 57.412022 16000 94.211636 94.211636 -34.839291 -34.839291 249.65777 249.65777 2225117.5 2225117.5 49.113883 49.113883 Loop time of 2.98263 on 1 procs for 1000 steps with 4000 atoms Performance: 28.968 ns/day, 0.829 hours/ns, 335.274 timesteps/s 90.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.5328 | 2.5328 | 2.5328 | 0.0 | 84.92 Neigh | 0.12129 | 0.12129 | 0.12129 | 0.0 | 4.07 Comm | 0.03321 | 0.03321 | 0.03321 | 0.0 | 1.11 Output | 3.9101e-05 | 3.9101e-05 | 3.9101e-05 | 0.0 | 0.00 Modify | 0.27261 | 0.27261 | 0.27261 | 0.0 | 9.14 Other | | 0.0227 | | | 0.76 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2587 ave 2587 max 2587 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 55094 ave 55094 max 55094 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 55094 Ave neighs/atom = 13.7735 Neighbor list builds = 15 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 253.124251734718, Press = 96.7173508989561 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.925 | 5.925 | 5.925 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 16000 94.211636 94.211636 -34.839291 -34.839291 249.65777 249.65777 2225117.5 2225117.5 49.113883 49.113883 17000 100.16443 100.16443 -30.333576 -30.333576 252.45725 252.45725 2609480.9 2609480.9 44.732239 44.732239 Loop time of 4.19833 on 1 procs for 1000 steps with 4000 atoms Performance: 20.580 ns/day, 1.166 hours/ns, 238.190 timesteps/s 58.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.474 | 3.474 | 3.474 | 0.0 | 82.75 Neigh | 0.17794 | 0.17794 | 0.17794 | 0.0 | 4.24 Comm | 0.031233 | 0.031233 | 0.031233 | 0.0 | 0.74 Output | 4.9829e-05 | 4.9829e-05 | 4.9829e-05 | 0.0 | 0.00 Modify | 0.47409 | 0.47409 | 0.47409 | 0.0 | 11.29 Other | | 0.04099 | | | 0.98 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2438 ave 2438 max 2438 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 47152 ave 47152 max 47152 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 47152 Ave neighs/atom = 11.788 Neighbor list builds = 16 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 253.142942331722, Press = 92.7080883407026 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.943 | 5.943 | 5.943 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 17000 100.16443 100.16443 -30.333576 -30.333576 252.45725 252.45725 2609480.9 2609480.9 44.732239 44.732239 18000 104.75989 104.75989 -25.459666 -25.459666 251.91856 251.91856 3062146.5 3062146.5 37.529252 37.529252 Loop time of 3.27271 on 1 procs for 1000 steps with 4000 atoms Performance: 26.400 ns/day, 0.909 hours/ns, 305.557 timesteps/s 68.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.5827 | 2.5827 | 2.5827 | 0.0 | 78.92 Neigh | 0.16669 | 0.16669 | 0.16669 | 0.0 | 5.09 Comm | 0.030499 | 0.030499 | 0.030499 | 0.0 | 0.93 Output | 4.7207e-05 | 4.7207e-05 | 4.7207e-05 | 0.0 | 0.00 Modify | 0.42713 | 0.42713 | 0.42713 | 0.0 | 13.05 Other | | 0.06566 | | | 2.01 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2311 ave 2311 max 2311 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 40752 ave 40752 max 40752 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 40752 Ave neighs/atom = 10.188 Neighbor list builds = 16 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 253.051068360711, Press = 88.818842825144 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.953 | 5.953 | 5.953 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 18000 104.75989 104.75989 -25.459666 -25.459666 251.91856 251.91856 3062146.5 3062146.5 37.529252 37.529252 19000 107.37886 107.37886 -22.085087 -22.085087 250.45678 250.45678 3595050.8 3595050.8 33.82559 33.82559 Loop time of 3.13619 on 1 procs for 1000 steps with 4000 atoms Performance: 27.549 ns/day, 0.871 hours/ns, 318.859 timesteps/s 65.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.4858 | 2.4858 | 2.4858 | 0.0 | 79.26 Neigh | 0.15984 | 0.15984 | 0.15984 | 0.0 | 5.10 Comm | 0.04124 | 0.04124 | 0.04124 | 0.0 | 1.31 Output | 4.1008e-05 | 4.1008e-05 | 4.1008e-05 | 0.0 | 0.00 Modify | 0.41387 | 0.41387 | 0.41387 | 0.0 | 13.20 Other | | 0.03541 | | | 1.13 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2176 ave 2176 max 2176 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 34930 ave 34930 max 34930 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 34930 Ave neighs/atom = 8.7325 Neighbor list builds = 17 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 253.024651204715, Press = 85.0780364117024 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.964 | 5.964 | 5.964 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 19000 107.37886 107.37886 -22.085087 -22.085087 250.45678 250.45678 3595050.8 3595050.8 33.82559 33.82559 20000 112.77888 112.77888 -19.23502 -19.23502 255.38984 255.38984 4233227.1 4233227.1 30.123387 30.123387 Loop time of 2.06641 on 1 procs for 1000 steps with 4000 atoms Performance: 41.812 ns/day, 0.574 hours/ns, 483.930 timesteps/s 91.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.5918 | 1.5918 | 1.5918 | 0.0 | 77.03 Neigh | 0.086441 | 0.086441 | 0.086441 | 0.0 | 4.18 Comm | 0.028491 | 0.028491 | 0.028491 | 0.0 | 1.38 Output | 4.8876e-05 | 4.8876e-05 | 4.8876e-05 | 0.0 | 0.00 Modify | 0.32412 | 0.32412 | 0.32412 | 0.0 | 15.69 Other | | 0.03555 | | | 1.72 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2075 ave 2075 max 2075 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 29516 ave 29516 max 29516 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 29516 Ave neighs/atom = 7.379 Neighbor list builds = 18 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 253.024219476889, Press = 81.5593706164697 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.987 | 5.987 | 5.987 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 20000 112.77888 112.77888 -19.23502 -19.23502 255.38984 255.38984 4233227.1 4233227.1 30.123387 30.123387 21000 114.01813 114.01813 -16.867546 -16.867546 253.20721 253.20721 4983636.9 4983636.9 24.654464 24.654464 Loop time of 2.0351 on 1 procs for 1000 steps with 4000 atoms Performance: 42.455 ns/day, 0.565 hours/ns, 491.377 timesteps/s 84.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.5692 | 1.5692 | 1.5692 | 0.0 | 77.11 Neigh | 0.093893 | 0.093893 | 0.093893 | 0.0 | 4.61 Comm | 0.038751 | 0.038751 | 0.038751 | 0.0 | 1.90 Output | 4.9114e-05 | 4.9114e-05 | 4.9114e-05 | 0.0 | 0.00 Modify | 0.31115 | 0.31115 | 0.31115 | 0.0 | 15.29 Other | | 0.02208 | | | 1.08 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 1961 ave 1961 max 1961 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 25086 ave 25086 max 25086 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25086 Ave neighs/atom = 6.2715 Neighbor list builds = 19 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 253.031564528798, Press = 78.1871720579439 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 6 | 6 | 6 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 21000 114.01813 114.01813 -16.867546 -16.867546 253.20721 253.20721 4983636.9 4983636.9 24.654464 24.654464 22000 116.02265 116.02265 -14.02917 -14.02917 251.59407 251.59407 5863030.9 5863030.9 21.122466 21.122466 Loop time of 2.44458 on 1 procs for 1000 steps with 4000 atoms Performance: 35.344 ns/day, 0.679 hours/ns, 409.069 timesteps/s 64.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.8804 | 1.8804 | 1.8804 | 0.0 | 76.92 Neigh | 0.10053 | 0.10053 | 0.10053 | 0.0 | 4.11 Comm | 0.04921 | 0.04921 | 0.04921 | 0.0 | 2.01 Output | 4.6968e-05 | 4.6968e-05 | 4.6968e-05 | 0.0 | 0.00 Modify | 0.39261 | 0.39261 | 0.39261 | 0.0 | 16.06 Other | | 0.0218 | | | 0.89 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 1852 ave 1852 max 1852 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 21294 ave 21294 max 21294 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 21294 Ave neighs/atom = 5.3235 Neighbor list builds = 20 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 252.978156951098, Press = 74.9740992685397 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 6.028 | 6.028 | 6.028 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 22000 116.02265 116.02265 -14.02917 -14.02917 251.59407 251.59407 5863030.9 5863030.9 21.122466 21.122466 23000 118.13322 118.13322 -12.194089 -12.194089 252.12701 252.12701 6902864.6 6902864.6 18.922411 18.922411 Loop time of 1.65345 on 1 procs for 1000 steps with 4000 atoms Performance: 52.254 ns/day, 0.459 hours/ns, 604.797 timesteps/s 87.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.2585 | 1.2585 | 1.2585 | 0.0 | 76.12 Neigh | 0.081085 | 0.081085 | 0.081085 | 0.0 | 4.90 Comm | 0.023409 | 0.023409 | 0.023409 | 0.0 | 1.42 Output | 3.8147e-05 | 3.8147e-05 | 3.8147e-05 | 0.0 | 0.00 Modify | 0.25651 | 0.25651 | 0.25651 | 0.0 | 15.51 Other | | 0.03386 | | | 2.05 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 1747 ave 1747 max 1747 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 18216 ave 18216 max 18216 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 18216 Ave neighs/atom = 4.554 Neighbor list builds = 20 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 252.915994711788, Press = 71.9393138189186 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 6.043 | 6.043 | 6.043 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 23000 118.13322 118.13322 -12.194089 -12.194089 252.12701 252.12701 6902864.6 6902864.6 18.922411 18.922411 24000 119.26954 119.26954 -10.727079 -10.727079 251.48727 251.48727 8130187.7 8130187.7 15.809649 15.809649 Loop time of 1.56715 on 1 procs for 1000 steps with 4000 atoms Performance: 55.132 ns/day, 0.435 hours/ns, 638.102 timesteps/s 87.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.1615 | 1.1615 | 1.1615 | 0.0 | 74.11 Neigh | 0.068076 | 0.068076 | 0.068076 | 0.0 | 4.34 Comm | 0.023171 | 0.023171 | 0.023171 | 0.0 | 1.48 Output | 4.9114e-05 | 4.9114e-05 | 4.9114e-05 | 0.0 | 0.00 Modify | 0.28002 | 0.28002 | 0.28002 | 0.0 | 17.87 Other | | 0.03438 | | | 2.19 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 1669 ave 1669 max 1669 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 15778 ave 15778 max 15778 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15778 Ave neighs/atom = 3.9445 Neighbor list builds = 20 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 252.863362284635, Press = 69.0742084957036 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 6.076 | 6.076 | 6.076 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 24000 119.26954 119.26954 -10.727079 -10.727079 251.48727 251.48727 8130187.7 8130187.7 15.809649 15.809649 25000 121.53602 121.53602 -9.1118335 -9.1118335 252.74713 252.74713 9580516.3 9580516.3 13.770365 13.770365 Loop time of 1.26174 on 1 procs for 1000 steps with 4000 atoms Performance: 68.477 ns/day, 0.350 hours/ns, 792.553 timesteps/s 99.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.90708 | 0.90708 | 0.90708 | 0.0 | 71.89 Neigh | 0.066494 | 0.066494 | 0.066494 | 0.0 | 5.27 Comm | 0.020965 | 0.020965 | 0.020965 | 0.0 | 1.66 Output | 3.8147e-05 | 3.8147e-05 | 3.8147e-05 | 0.0 | 0.00 Modify | 0.24604 | 0.24604 | 0.24604 | 0.0 | 19.50 Other | | 0.02112 | | | 1.67 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 1529 ave 1529 max 1529 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 13378 ave 13378 max 13378 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 13378 Ave neighs/atom = 3.3445 Neighbor list builds = 22 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 252.814645976567, Press = 66.3747961487764 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 6.113 | 6.113 | 6.113 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 25000 121.53602 121.53602 -9.1118335 -9.1118335 252.74713 252.74713 9580516.3 9580516.3 13.770365 13.770365 26000 123.38656 123.38656 -7.7220923 -7.7220923 253.63857 253.63857 11285485 11285485 11.731996 11.731996 Loop time of 1.19545 on 1 procs for 1000 steps with 4000 atoms Performance: 72.274 ns/day, 0.332 hours/ns, 836.503 timesteps/s 99.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.8407 | 0.8407 | 0.8407 | 0.0 | 70.32 Neigh | 0.062921 | 0.062921 | 0.062921 | 0.0 | 5.26 Comm | 0.020634 | 0.020634 | 0.020634 | 0.0 | 1.73 Output | 4.8876e-05 | 4.8876e-05 | 4.8876e-05 | 0.0 | 0.00 Modify | 0.25072 | 0.25072 | 0.25072 | 0.0 | 20.97 Other | | 0.02043 | | | 1.71 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 1465 ave 1465 max 1465 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 11292 ave 11292 max 11292 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 11292 Ave neighs/atom = 2.823 Neighbor list builds = 23 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 252.778051450374, Press = 63.8273631376162 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 6.153 | 6.153 | 6.153 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 26000 123.38656 123.38656 -7.7220923 -7.7220923 253.63857 253.63857 11285485 11285485 11.731996 11.731996 27000 124.71688 124.71688 -6.7006634 -6.7006634 254.23614 254.23614 13307313 13307313 10.053525 10.053525 Loop time of 1.11172 on 1 procs for 1000 steps with 4000 atoms Performance: 77.718 ns/day, 0.309 hours/ns, 899.509 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.75936 | 0.75936 | 0.75936 | 0.0 | 68.31 Neigh | 0.065299 | 0.065299 | 0.065299 | 0.0 | 5.87 Comm | 0.019551 | 0.019551 | 0.019551 | 0.0 | 1.76 Output | 8.5831e-05 | 8.5831e-05 | 8.5831e-05 | 0.0 | 0.01 Modify | 0.24761 | 0.24761 | 0.24761 | 0.0 | 22.27 Other | | 0.01981 | | | 1.78 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 1372 ave 1372 max 1372 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 9440 ave 9440 max 9440 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 9440 Ave neighs/atom = 2.36 Neighbor list builds = 25 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 252.796922055714, Press = 61.4319182628835 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 6.198 | 6.198 | 6.198 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 27000 124.71688 124.71688 -6.7006634 -6.7006634 254.23614 254.23614 13307313 13307313 10.053525 10.053525 28000 126.40443 126.40443 -5.8724837 -5.8724837 255.89867 255.89867 15698052 15698052 8.7756319 8.7756319 Loop time of 1.04686 on 1 procs for 1000 steps with 4000 atoms Performance: 82.533 ns/day, 0.291 hours/ns, 955.240 timesteps/s 99.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.69879 | 0.69879 | 0.69879 | 0.0 | 66.75 Neigh | 0.066083 | 0.066083 | 0.066083 | 0.0 | 6.31 Comm | 0.018392 | 0.018392 | 0.018392 | 0.0 | 1.76 Output | 6.1035e-05 | 6.1035e-05 | 6.1035e-05 | 0.0 | 0.01 Modify | 0.24472 | 0.24472 | 0.24472 | 0.0 | 23.38 Other | | 0.0188 | | | 1.80 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 1304 ave 1304 max 1304 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 8130 ave 8130 max 8130 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8130 Ave neighs/atom = 2.0325 Neighbor list builds = 26 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 252.844884083957, Press = 59.1766383832854 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 6.272 | 6.272 | 6.272 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 28000 126.40443 126.40443 -5.8724837 -5.8724837 255.89867 255.89867 15698052 15698052 8.7756319 8.7756319 29000 124.39857 124.39857 -5.1676654 -5.1676654 250.65467 250.65467 18515445 18515445 7.1648434 7.1648434 Loop time of 1.01879 on 1 procs for 1000 steps with 4000 atoms Performance: 84.806 ns/day, 0.283 hours/ns, 981.555 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.66385 | 0.66385 | 0.66385 | 0.0 | 65.16 Neigh | 0.067563 | 0.067563 | 0.067563 | 0.0 | 6.63 Comm | 0.01831 | 0.01831 | 0.01831 | 0.0 | 1.80 Output | 4.9114e-05 | 4.9114e-05 | 4.9114e-05 | 0.0 | 0.00 Modify | 0.24955 | 0.24955 | 0.24955 | 0.0 | 24.49 Other | | 0.01947 | | | 1.91 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 1242 ave 1242 max 1242 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 6778 ave 6778 max 6778 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 6778 Ave neighs/atom = 1.6945 Neighbor list builds = 28 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 252.855552289649, Press = 57.0511935855972 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 6.327 | 6.327 | 6.327 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 29000 124.39857 124.39857 -5.1676654 -5.1676654 250.65467 250.65467 18515445 18515445 7.1648434 7.1648434 30000 126.11648 126.11648 -4.050901 -4.050901 251.81762 251.81762 21812700 21812700 6.1787859 6.1787859 Loop time of 0.965042 on 1 procs for 1000 steps with 4000 atoms Performance: 89.530 ns/day, 0.268 hours/ns, 1036.224 timesteps/s 99.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.61322 | 0.61322 | 0.61322 | 0.0 | 63.54 Neigh | 0.066922 | 0.066922 | 0.066922 | 0.0 | 6.93 Comm | 0.017449 | 0.017449 | 0.017449 | 0.0 | 1.81 Output | 3.6955e-05 | 3.6955e-05 | 3.6955e-05 | 0.0 | 0.00 Modify | 0.24889 | 0.24889 | 0.24889 | 0.0 | 25.79 Other | | 0.01853 | | | 1.92 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 1154 ave 1154 max 1154 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 5794 ave 5794 max 5794 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 5794 Ave neighs/atom = 1.4485 Neighbor list builds = 29 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 252.877825862818, Press = 55.045736529564 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 6.386 | 6.386 | 6.386 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 30000 126.11648 126.11648 -4.050901 -4.050901 251.81762 251.81762 21812700 21812700 6.1787859 6.1787859 31000 127.75622 127.75622 -3.5470076 -3.5470076 254.015 254.015 25693871 25693871 5.3346974 5.3346974 Loop time of 0.913779 on 1 procs for 1000 steps with 4000 atoms Performance: 94.552 ns/day, 0.254 hours/ns, 1094.356 timesteps/s 99.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.5683 | 0.5683 | 0.5683 | 0.0 | 62.19 Neigh | 0.06639 | 0.06639 | 0.06639 | 0.0 | 7.27 Comm | 0.017092 | 0.017092 | 0.017092 | 0.0 | 1.87 Output | 4.5061e-05 | 4.5061e-05 | 4.5061e-05 | 0.0 | 0.00 Modify | 0.24374 | 0.24374 | 0.24374 | 0.0 | 26.67 Other | | 0.01821 | | | 1.99 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 1085 ave 1085 max 1085 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 5008 ave 5008 max 5008 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 5008 Ave neighs/atom = 1.252 Neighbor list builds = 29 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 252.884703335128, Press = 53.1562519258558 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 6.485 | 6.485 | 6.485 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 31000 127.75622 127.75622 -3.5470076 -3.5470076 254.015 254.015 25693871 25693871 5.3346974 5.3346974 32000 127.89184 127.89184 -3.0405866 -3.0405866 253.29766 253.29766 30266398 30266398 4.539358 4.539358 Loop time of 0.922059 on 1 procs for 1000 steps with 4000 atoms Performance: 93.703 ns/day, 0.256 hours/ns, 1084.529 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.56785 | 0.56785 | 0.56785 | 0.0 | 61.58 Neigh | 0.06774 | 0.06774 | 0.06774 | 0.0 | 7.35 Comm | 0.016636 | 0.016636 | 0.016636 | 0.0 | 1.80 Output | 3.7909e-05 | 3.7909e-05 | 3.7909e-05 | 0.0 | 0.00 Modify | 0.25081 | 0.25081 | 0.25081 | 0.0 | 27.20 Other | | 0.01899 | | | 2.06 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 1036 ave 1036 max 1036 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 4360 ave 4360 max 4360 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 4360 Ave neighs/atom = 1.09 Neighbor list builds = 29 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 252.873543157584, Press = 51.3750056132876 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 6.594 | 6.594 | 6.594 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 32000 127.89184 127.89184 -3.0405866 -3.0405866 253.29766 253.29766 30266398 30266398 4.539358 4.539358 33000 129.2304 129.2304 -2.6449217 -2.6449217 255.12176 255.12176 35644183 35644183 3.9221934 3.9221934 Loop time of 0.882368 on 1 procs for 1000 steps with 4000 atoms Performance: 97.918 ns/day, 0.245 hours/ns, 1133.314 timesteps/s 99.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.53147 | 0.53147 | 0.53147 | 0.0 | 60.23 Neigh | 0.068881 | 0.068881 | 0.068881 | 0.0 | 7.81 Comm | 0.015696 | 0.015696 | 0.015696 | 0.0 | 1.78 Output | 4.4107e-05 | 4.4107e-05 | 4.4107e-05 | 0.0 | 0.00 Modify | 0.24771 | 0.24771 | 0.24771 | 0.0 | 28.07 Other | | 0.01856 | | | 2.10 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 974 ave 974 max 974 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 3720 ave 3720 max 3720 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 3720 Ave neighs/atom = 0.93 Neighbor list builds = 31 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 252.88312438472, Press = 49.6948568403209 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 6.716 | 6.716 | 6.716 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 33000 129.2304 129.2304 -2.6449217 -2.6449217 255.12176 255.12176 35644183 35644183 3.9221934 3.9221934 34000 125.85291 125.85291 -2.3408705 -2.3408705 247.99956 247.99956 41980630 41980630 3.255723 3.255723 Loop time of 0.851773 on 1 procs for 1000 steps with 4000 atoms Performance: 101.435 ns/day, 0.237 hours/ns, 1174.022 timesteps/s 99.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.49949 | 0.49949 | 0.49949 | 0.0 | 58.64 Neigh | 0.071813 | 0.071813 | 0.071813 | 0.0 | 8.43 Comm | 0.018124 | 0.018124 | 0.018124 | 0.0 | 2.13 Output | 7.2002e-05 | 7.2002e-05 | 7.2002e-05 | 0.0 | 0.01 Modify | 0.24419 | 0.24419 | 0.24419 | 0.0 | 28.67 Other | | 0.01809 | | | 2.12 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 915 ave 915 max 915 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 3212 ave 3212 max 3212 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 3212 Ave neighs/atom = 0.803 Neighbor list builds = 33 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 252.836020159542, Press = 48.1093181356554 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 6.85 | 6.85 | 6.85 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 34000 125.85291 125.85291 -2.3408705 -2.3408705 247.99956 247.99956 41980630 41980630 3.255723 3.255723 35000 128.60689 128.60689 -2.0465575 -2.0465575 252.75795 252.75795 49412914 49412914 2.7909485 2.7909485 Loop time of 0.824105 on 1 procs for 1000 steps with 4000 atoms Performance: 104.841 ns/day, 0.229 hours/ns, 1213.438 timesteps/s 99.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.47091 | 0.47091 | 0.47091 | 0.0 | 57.14 Neigh | 0.075313 | 0.075313 | 0.075313 | 0.0 | 9.14 Comm | 0.014605 | 0.014605 | 0.014605 | 0.0 | 1.77 Output | 4.3869e-05 | 4.3869e-05 | 4.3869e-05 | 0.0 | 0.01 Modify | 0.24569 | 0.24569 | 0.24569 | 0.0 | 29.81 Other | | 0.01755 | | | 2.13 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 870 ave 870 max 870 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 2648 ave 2648 max 2648 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 2648 Ave neighs/atom = 0.662 Neighbor list builds = 34 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 252.823053762994, Press = 46.6113882324248 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 6.997 | 6.997 | 6.997 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 35000 128.60689 128.60689 -2.0465575 -2.0465575 252.75795 252.75795 49412914 49412914 2.7909485 2.7909485 36000 129.12391 129.12391 -1.5902484 -1.5902484 252.87541 252.87541 58179692 58179692 2.3555524 2.3555524 Loop time of 0.821349 on 1 procs for 1000 steps with 4000 atoms Performance: 105.193 ns/day, 0.228 hours/ns, 1217.509 timesteps/s 99.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.4604 | 0.4604 | 0.4604 | 0.0 | 56.05 Neigh | 0.080334 | 0.080334 | 0.080334 | 0.0 | 9.78 Comm | 0.014577 | 0.014577 | 0.014577 | 0.0 | 1.77 Output | 6.1035e-05 | 6.1035e-05 | 6.1035e-05 | 0.0 | 0.01 Modify | 0.24822 | 0.24822 | 0.24822 | 0.0 | 30.22 Other | | 0.01776 | | | 2.16 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 808 ave 808 max 808 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 2250 ave 2250 max 2250 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 2250 Ave neighs/atom = 0.5625 Neighbor list builds = 36 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 252.843942694381, Press = 45.1957045845915 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 7.215 | 7.215 | 7.215 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 36000 129.12391 129.12391 -1.5902484 -1.5902484 252.87541 252.87541 58179692 58179692 2.3555524 2.3555524 37000 130.04393 130.04393 -1.4226096 -1.4226096 254.33094 254.33094 68440960 68440960 2.0327073 2.0327073 Loop time of 0.786831 on 1 procs for 1000 steps with 4000 atoms Performance: 109.808 ns/day, 0.219 hours/ns, 1270.921 timesteps/s 99.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.42402 | 0.42402 | 0.42402 | 0.0 | 53.89 Neigh | 0.086601 | 0.086601 | 0.086601 | 0.0 | 11.01 Comm | 0.014013 | 0.014013 | 0.014013 | 0.0 | 1.78 Output | 3.8147e-05 | 3.8147e-05 | 3.8147e-05 | 0.0 | 0.00 Modify | 0.24481 | 0.24481 | 0.24481 | 0.0 | 31.11 Other | | 0.01735 | | | 2.20 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 756 ave 756 max 756 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 1810 ave 1810 max 1810 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1810 Ave neighs/atom = 0.4525 Neighbor list builds = 38 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 252.838890287454, Press = 43.8558429537908 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 7.396 | 7.396 | 7.396 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 37000 130.04393 130.04393 -1.4226096 -1.4226096 254.33094 254.33094 68440960 68440960 2.0327073 2.0327073 38000 130.47758 130.47758 -1.3014435 -1.3014435 254.93547 254.93547 80526092 80526092 1.7271442 1.7271442 Loop time of 0.795225 on 1 procs for 1000 steps with 4000 atoms Performance: 108.649 ns/day, 0.221 hours/ns, 1257.506 timesteps/s 99.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.41677 | 0.41677 | 0.41677 | 0.0 | 52.41 Neigh | 0.095072 | 0.095072 | 0.095072 | 0.0 | 11.96 Comm | 0.01394 | 0.01394 | 0.01394 | 0.0 | 1.75 Output | 4.3869e-05 | 4.3869e-05 | 4.3869e-05 | 0.0 | 0.01 Modify | 0.25134 | 0.25134 | 0.25134 | 0.0 | 31.61 Other | | 0.01806 | | | 2.27 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 739 ave 739 max 739 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 1492 ave 1492 max 1492 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1492 Ave neighs/atom = 0.373 Neighbor list builds = 40 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 252.847463843508, Press = 42.5873881307685 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 7.66 | 7.66 | 7.66 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 38000 130.47758 130.47758 -1.3014435 -1.3014435 254.93547 254.93547 80526092 80526092 1.7271442 1.7271442 39000 126.55845 126.55845 -1.0528364 -1.0528364 246.87268 246.87268 94670061 94670061 1.4256608 1.4256608 Loop time of 0.757136 on 1 procs for 1000 steps with 4000 atoms Performance: 114.114 ns/day, 0.210 hours/ns, 1320.766 timesteps/s 99.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.38354 | 0.38354 | 0.38354 | 0.0 | 50.66 Neigh | 0.099809 | 0.099809 | 0.099809 | 0.0 | 13.18 Comm | 0.013238 | 0.013238 | 0.013238 | 0.0 | 1.75 Output | 4.6968e-05 | 4.6968e-05 | 4.6968e-05 | 0.0 | 0.01 Modify | 0.24335 | 0.24335 | 0.24335 | 0.0 | 32.14 Other | | 0.01715 | | | 2.27 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 691 ave 691 max 691 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 1272 ave 1272 max 1272 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1272 Ave neighs/atom = 0.318 Neighbor list builds = 42 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 252.838900969245, Press = 41.384933824123 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 7.953 | 7.953 | 7.953 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 39000 126.55845 126.55845 -1.0528364 -1.0528364 246.87268 246.87268 94670061 94670061 1.4256608 1.4256608 40000 130.56887 130.56887 -0.82062297 -0.82062297 254.18188 254.18188 1.1127968e+08 1.1127968e+08 1.2586508 1.2586508 Loop time of 0.754658 on 1 procs for 1000 steps with 4000 atoms Performance: 114.489 ns/day, 0.210 hours/ns, 1325.104 timesteps/s 99.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.37342 | 0.37342 | 0.37342 | 0.0 | 49.48 Neigh | 0.10661 | 0.10661 | 0.10661 | 0.0 | 14.13 Comm | 0.013055 | 0.013055 | 0.013055 | 0.0 | 1.73 Output | 5.1022e-05 | 5.1022e-05 | 5.1022e-05 | 0.0 | 0.01 Modify | 0.24478 | 0.24478 | 0.24478 | 0.0 | 32.44 Other | | 0.01674 | | | 2.22 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 655 ave 655 max 655 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 1106 ave 1106 max 1106 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1106 Ave neighs/atom = 0.2765 Neighbor list builds = 44 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 252.832289930588, Press = 40.2444543600246 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 8.276 | 8.276 | 8.276 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 40000 130.56887 130.56887 -0.82062297 -0.82062297 254.18188 254.18188 1.1127968e+08 1.1127968e+08 1.2586508 1.2586508 41000 129.63302 129.63302 -0.66108475 -0.66108475 252.06279 252.06279 1.3076634e+08 1.3076634e+08 1.0559416 1.0559416 Loop time of 0.771761 on 1 procs for 1000 steps with 4000 atoms Performance: 111.952 ns/day, 0.214 hours/ns, 1295.738 timesteps/s 98.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.36629 | 0.36629 | 0.36629 | 0.0 | 47.46 Neigh | 0.12733 | 0.12733 | 0.12733 | 0.0 | 16.50 Comm | 0.013084 | 0.013084 | 0.013084 | 0.0 | 1.70 Output | 4.3869e-05 | 4.3869e-05 | 4.3869e-05 | 0.0 | 0.01 Modify | 0.24821 | 0.24821 | 0.24821 | 0.0 | 32.16 Other | | 0.01681 | | | 2.18 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 619 ave 619 max 619 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 940 ave 940 max 940 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 940 Ave neighs/atom = 0.235 Neighbor list builds = 46 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 252.830697920821, Press = 39.1615302639491 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 8.725 | 8.725 | 8.725 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 41000 129.63302 129.63302 -0.66108475 -0.66108475 252.06279 252.06279 1.3076634e+08 1.3076634e+08 1.0559416 1.0559416 42000 132.38147 132.38147 -0.56328038 -0.56328038 257.19063 257.19063 1.5360897e+08 1.5360897e+08 0.92639466 0.92639466 Loop time of 0.785856 on 1 procs for 1000 steps with 4000 atoms Performance: 109.944 ns/day, 0.218 hours/ns, 1272.498 timesteps/s 99.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.36704 | 0.36704 | 0.36704 | 0.0 | 46.71 Neigh | 0.13445 | 0.13445 | 0.13445 | 0.0 | 17.11 Comm | 0.013011 | 0.013011 | 0.013011 | 0.0 | 1.66 Output | 3.8147e-05 | 3.8147e-05 | 3.8147e-05 | 0.0 | 0.00 Modify | 0.25471 | 0.25471 | 0.25471 | 0.0 | 32.41 Other | | 0.0166 | | | 2.11 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 569 ave 569 max 569 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 800 ave 800 max 800 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 800 Ave neighs/atom = 0.2 Neighbor list builds = 48 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 252.831508231134, Press = 38.1323943942897 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 9.121 | 9.121 | 9.121 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 42000 132.38147 132.38147 -0.56328038 -0.56328038 257.19063 257.19063 1.5360897e+08 1.5360897e+08 0.92639466 0.92639466 43000 129.86311 129.86311 -0.48330754 -0.48330754 252.16399 252.16399 1.8041496e+08 1.8041496e+08 0.76941326 0.76941326 Loop time of 0.784661 on 1 procs for 1000 steps with 4000 atoms Performance: 110.111 ns/day, 0.218 hours/ns, 1274.436 timesteps/s 99.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.34974 | 0.34974 | 0.34974 | 0.0 | 44.57 Neigh | 0.1569 | 0.1569 | 0.1569 | 0.0 | 20.00 Comm | 0.012322 | 0.012322 | 0.012322 | 0.0 | 1.57 Output | 4.6968e-05 | 4.6968e-05 | 4.6968e-05 | 0.0 | 0.01 Modify | 0.24929 | 0.24929 | 0.24929 | 0.0 | 31.77 Other | | 0.01637 | | | 2.09 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 539 ave 539 max 539 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 696 ave 696 max 696 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 696 Ave neighs/atom = 0.174 Neighbor list builds = 51 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 252.837166438844, Press = 37.1534904963344 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 9.665 | 9.665 | 9.665 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 43000 129.86311 129.86311 -0.48330754 -0.48330754 252.16399 252.16399 1.8041496e+08 1.8041496e+08 0.76941326 0.76941326 44000 130.23149 130.23149 -0.45796849 -0.45796849 252.82763 252.82763 2.1177031e+08 2.1177031e+08 0.6557407 0.6557407 Loop time of 0.779132 on 1 procs for 1000 steps with 4000 atoms Performance: 110.893 ns/day, 0.216 hours/ns, 1283.479 timesteps/s 98.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.33671 | 0.33671 | 0.33671 | 0.0 | 43.22 Neigh | 0.16885 | 0.16885 | 0.16885 | 0.0 | 21.67 Comm | 0.012144 | 0.012144 | 0.012144 | 0.0 | 1.56 Output | 7.7963e-05 | 7.7963e-05 | 7.7963e-05 | 0.0 | 0.01 Modify | 0.24558 | 0.24558 | 0.24558 | 0.0 | 31.52 Other | | 0.01577 | | | 2.02 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 517 ave 517 max 517 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 626 ave 626 max 626 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 626 Ave neighs/atom = 0.1565 Neighbor list builds = 53 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" jump SELF unstable print "ERROR: System volume ${V_metal} A^3 has become larger than ${V0_metal_times1000} A^3. Aborting calculation." ERROR: System volume 211770312.279983 A^3 has become larger than 180705100.868827 A^3. Aborting calculation. Total wall time: 0:03:29