# periodic boundary conditions along all three dimensions boundary p p p # Set neighbor skin variable neigh_skin equal 2.0*${_u_distance} variable neigh_skin equal 2.0*1 neighbor ${neigh_skin} bin neighbor 2 bin # create a supercell with cubic lattice (fcc, bcc, sc, or diamond) # using 10*10*10 conventional (orthogonal) unit cells variable latticeconst_converted equal 2.897539623081684*${_u_distance} variable latticeconst_converted equal 2.897539623081684*1 lattice bcc ${latticeconst_converted} lattice bcc 2.89753962308168 Lattice spacing in x,y,z = 2.89754 2.89754 2.89754 region simbox block 0 10 0 10 0 10 units lattice create_box 1 simbox Created orthogonal box = (0 0 0) to (28.9754 28.9754 28.9754) 1 by 1 by 1 MPI processor grid create_atoms 1 box Created 2000 atoms create_atoms CPU = 0.000631094 secs variable mass_converted equal 51.9961*${_u_mass} variable mass_converted equal 51.9961*1 kim_interactions Cr #=== BEGIN kim_interactions ================================== pair_style kim Morse_Shifted_GirifalcoWeizer_1959LowCutoff_Cr__MO_483480726117_004 pair_coeff * * Cr #=== END kim_interactions ==================================== mass 1 ${mass_converted} mass 1 51.9961 # initial volume variable v equal vol # assign formula variable V0 equal ${v} # evaluate initial value variable V0 equal 24326.9773405119 variable V0_metal equal ${V0}/(${_u_distance}*${_u_distance}*${_u_distance}) variable V0_metal equal 24326.9773405119/(${_u_distance}*${_u_distance}*${_u_distance}) variable V0_metal equal 24326.9773405119/(1*${_u_distance}*${_u_distance}) variable V0_metal equal 24326.9773405119/(1*1*${_u_distance}) variable V0_metal equal 24326.9773405119/(1*1*1) variable V0_metal_times1000 equal ${V0_metal}*1000 variable V0_metal_times1000 equal 24326.9773405119*1000 print "Initial system volume: ${V0_metal} Angstroms^3" Initial system volume: 24326.9773405119 Angstroms^3 # set the time step to 0.001 picoseconds variable timestep_converted equal 0.001*${_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 = 8.12262 ghost atom cutoff = 8.12262 binsize = 4.06131, bins = 8 8 8 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 8.12262 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 0 -7218.5755 -7218.5755 -7283.9872 -7283.9872 253.15 253.15 24326.977 24326.977 2872.0035 2872.0035 1000 -7153.2799 -7153.2799 -7218.2561 -7218.2561 251.46459 251.46459 24452.072 24452.072 4093.4641 4093.4641 Loop time of 12.9489 on 1 procs for 1000 steps with 2000 atoms Performance: 6.672 ns/day, 3.597 hours/ns, 77.227 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 | 12.598 | 12.598 | 12.598 | 0.0 | 97.29 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.059503 | 0.059503 | 0.059503 | 0.0 | 0.46 Output | 5.3883e-05 | 5.3883e-05 | 5.3883e-05 | 0.0 | 0.00 Modify | 0.27606 | 0.27606 | 0.27606 | 0.0 | 2.13 Other | | 0.01534 | | | 0.12 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5471 ave 5471 max 5471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 336000 ave 336000 max 336000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 336000 Ave neighs/atom = 168 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 0, Press = 0 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 1000 -7153.2799 -7153.2799 -7218.2561 -7218.2561 251.46459 251.46459 24452.072 24452.072 4093.4641 4093.4641 2000 -7150.9573 -7150.9573 -7218.1512 -7218.1512 260.04728 260.04728 24500.777 24500.777 500.20233 500.20233 Loop time of 11.4994 on 1 procs for 1000 steps with 2000 atoms Performance: 7.513 ns/day, 3.194 hours/ns, 86.961 timesteps/s 64.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 11.283 | 11.283 | 11.283 | 0.0 | 98.12 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.071687 | 0.071687 | 0.071687 | 0.0 | 0.62 Output | 4.6015e-05 | 4.6015e-05 | 4.6015e-05 | 0.0 | 0.00 Modify | 0.1162 | 0.1162 | 0.1162 | 0.0 | 1.01 Other | | 0.02825 | | | 0.25 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5471 ave 5471 max 5471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 340160 ave 340160 max 340160 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 340160 Ave neighs/atom = 170.08 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 0, Press = 0 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 2000 -7150.9573 -7150.9573 -7218.1512 -7218.1512 260.04728 260.04728 24500.777 24500.777 500.20233 500.20233 3000 -7154.6131 -7154.6131 -7219.174 -7219.174 249.85736 249.85736 24499.846 24499.846 276.69529 276.69529 Loop time of 12.8301 on 1 procs for 1000 steps with 2000 atoms Performance: 6.734 ns/day, 3.564 hours/ns, 77.942 timesteps/s 57.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 12.539 | 12.539 | 12.539 | 0.0 | 97.73 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.084953 | 0.084953 | 0.084953 | 0.0 | 0.66 Output | 6.9857e-05 | 6.9857e-05 | 6.9857e-05 | 0.0 | 0.00 Modify | 0.17798 | 0.17798 | 0.17798 | 0.0 | 1.39 Other | | 0.02819 | | | 0.22 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5471 ave 5471 max 5471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 339684 ave 339684 max 339684 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 339684 Ave neighs/atom = 169.842 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 0, Press = 0 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 3000 -7154.6131 -7154.6131 -7219.174 -7219.174 249.85736 249.85736 24499.846 24499.846 276.69529 276.69529 4000 -7150.0794 -7150.0794 -7216.9696 -7216.9696 258.87191 258.87191 24499.355 24499.355 764.93574 764.93574 Loop time of 15.2897 on 1 procs for 1000 steps with 2000 atoms Performance: 5.651 ns/day, 4.247 hours/ns, 65.403 timesteps/s 48.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 14.93 | 14.93 | 14.93 | 0.0 | 97.65 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.14511 | 0.14511 | 0.14511 | 0.0 | 0.95 Output | 4.22e-05 | 4.22e-05 | 4.22e-05 | 0.0 | 0.00 Modify | 0.19895 | 0.19895 | 0.19895 | 0.0 | 1.30 Other | | 0.01525 | | | 0.10 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5471 ave 5471 max 5471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 339676 ave 339676 max 339676 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 339676 Ave neighs/atom = 169.838 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 0, Press = 0 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 4000 -7150.0794 -7150.0794 -7216.9696 -7216.9696 258.87191 258.87191 24499.355 24499.355 764.93574 764.93574 5000 -7153.8655 -7153.8655 -7219.2407 -7219.2407 253.00912 253.00912 24490.467 24490.467 1030.3136 1030.3136 Loop time of 14.9483 on 1 procs for 1000 steps with 2000 atoms Performance: 5.780 ns/day, 4.152 hours/ns, 66.897 timesteps/s 48.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 14.535 | 14.535 | 14.535 | 0.0 | 97.23 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.11553 | 0.11553 | 0.11553 | 0.0 | 0.77 Output | 4.0054e-05 | 4.0054e-05 | 4.0054e-05 | 0.0 | 0.00 Modify | 0.25681 | 0.25681 | 0.25681 | 0.0 | 1.72 Other | | 0.04106 | | | 0.27 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5471 ave 5471 max 5471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 339648 ave 339648 max 339648 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 339648 Ave neighs/atom = 169.824 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 249.903247062514, Press = 147.764181085187 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 5000 -7153.8655 -7153.8655 -7219.2407 -7219.2407 253.00912 253.00912 24490.467 24490.467 1030.3136 1030.3136 6000 -7150.88 -7150.88 -7217.3962 -7217.3962 257.42454 257.42454 24479.526 24479.526 2267.6149 2267.6149 Loop time of 14.1109 on 1 procs for 1000 steps with 2000 atoms Performance: 6.123 ns/day, 3.920 hours/ns, 70.867 timesteps/s 51.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 13.714 | 13.714 | 13.714 | 0.0 | 97.19 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.098513 | 0.098513 | 0.098513 | 0.0 | 0.70 Output | 4.22e-05 | 4.22e-05 | 4.22e-05 | 0.0 | 0.00 Modify | 0.28349 | 0.28349 | 0.28349 | 0.0 | 2.01 Other | | 0.01509 | | | 0.11 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5471 ave 5471 max 5471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 339374 ave 339374 max 339374 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 339374 Ave neighs/atom = 169.687 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 251.614536500404, Press = 46.5151837918451 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 6000 -7150.88 -7150.88 -7217.3962 -7217.3962 257.42454 257.42454 24479.526 24479.526 2267.6149 2267.6149 7000 -7155.5253 -7155.5253 -7218.3673 -7218.3673 243.20492 243.20492 24487.919 24487.919 1231.6293 1231.6293 Loop time of 10.8722 on 1 procs for 1000 steps with 2000 atoms Performance: 7.947 ns/day, 3.020 hours/ns, 91.978 timesteps/s 66.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.627 | 10.627 | 10.627 | 0.0 | 97.75 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.058829 | 0.058829 | 0.058829 | 0.0 | 0.54 Output | 3.1948e-05 | 3.1948e-05 | 3.1948e-05 | 0.0 | 0.00 Modify | 0.17131 | 0.17131 | 0.17131 | 0.0 | 1.58 Other | | 0.01481 | | | 0.14 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5471 ave 5471 max 5471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 339742 ave 339742 max 339742 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 339742 Ave neighs/atom = 169.871 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 251.111390740512, Press = 34.0600132885283 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 7000 -7155.5253 -7155.5253 -7218.3673 -7218.3673 243.20492 243.20492 24487.919 24487.919 1231.6293 1231.6293 8000 -7151.1836 -7151.1836 -7218.4622 -7218.4622 260.37483 260.37483 24512.386 24512.386 -402.78737 -402.78737 Loop time of 10.3644 on 1 procs for 1000 steps with 2000 atoms Performance: 8.336 ns/day, 2.879 hours/ns, 96.484 timesteps/s 71.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.12 | 10.12 | 10.12 | 0.0 | 97.65 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.045756 | 0.045756 | 0.045756 | 0.0 | 0.44 Output | 5.7936e-05 | 5.7936e-05 | 5.7936e-05 | 0.0 | 0.00 Modify | 0.17004 | 0.17004 | 0.17004 | 0.0 | 1.64 Other | | 0.0282 | | | 0.27 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5471 ave 5471 max 5471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 339750 ave 339750 max 339750 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 339750 Ave neighs/atom = 169.875 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 251.719782018896, Press = 13.1149381351701 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 8000 -7151.1836 -7151.1836 -7218.4622 -7218.4622 260.37483 260.37483 24512.386 24512.386 -402.78737 -402.78737 9000 -7153.4773 -7153.4773 -7218.2903 -7218.2903 250.83309 250.83309 24508.826 24508.826 -303.74161 -303.74161 Loop time of 9.56974 on 1 procs for 1000 steps with 2000 atoms Performance: 9.028 ns/day, 2.658 hours/ns, 104.496 timesteps/s 75.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 9.3453 | 9.3453 | 9.3453 | 0.0 | 97.66 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.064882 | 0.064882 | 0.064882 | 0.0 | 0.68 Output | 3.0994e-05 | 3.0994e-05 | 3.0994e-05 | 0.0 | 0.00 Modify | 0.14485 | 0.14485 | 0.14485 | 0.0 | 1.51 Other | | 0.01464 | | | 0.15 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5471 ave 5471 max 5471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 339612 ave 339612 max 339612 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 339612 Ave neighs/atom = 169.806 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 251.866333140668, Press = 4.4061587299384 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 9000 -7153.4773 -7153.4773 -7218.2903 -7218.2903 250.83309 250.83309 24508.826 24508.826 -303.74161 -303.74161 10000 -7154.9412 -7154.9412 -7219.0136 -7219.0136 247.96685 247.96685 24513.259 24513.259 -748.71799 -748.71799 Loop time of 12.7714 on 1 procs for 1000 steps with 2000 atoms Performance: 6.765 ns/day, 3.548 hours/ns, 78.300 timesteps/s 57.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 12.495 | 12.495 | 12.495 | 0.0 | 97.84 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.071888 | 0.071888 | 0.071888 | 0.0 | 0.56 Output | 6.9857e-05 | 6.9857e-05 | 6.9857e-05 | 0.0 | 0.00 Modify | 0.1891 | 0.1891 | 0.1891 | 0.0 | 1.48 Other | | 0.01509 | | | 0.12 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5471 ave 5471 max 5471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 339318 ave 339318 max 339318 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 339318 Ave neighs/atom = 169.659 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 251.996287508831, Press = -1.21424698538831 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 10000 -7154.9412 -7154.9412 -7219.0136 -7219.0136 247.96685 247.96685 24513.259 24513.259 -748.71799 -748.71799 11000 -7151.0912 -7151.0912 -7217.2858 -7217.2858 256.18016 256.18016 24512.284 24512.284 -374.19121 -374.19121 Loop time of 11.0358 on 1 procs for 1000 steps with 2000 atoms Performance: 7.829 ns/day, 3.066 hours/ns, 90.614 timesteps/s 66.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.748 | 10.748 | 10.748 | 0.0 | 97.39 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.094632 | 0.094632 | 0.094632 | 0.0 | 0.86 Output | 4.1008e-05 | 4.1008e-05 | 4.1008e-05 | 0.0 | 0.00 Modify | 0.17801 | 0.17801 | 0.17801 | 0.0 | 1.61 Other | | 0.01487 | | | 0.13 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5471 ave 5471 max 5471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 339200 ave 339200 max 339200 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 339200 Ave neighs/atom = 169.6 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 252.242701607049, Press = -6.08493478863009 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 11000 -7151.0912 -7151.0912 -7217.2858 -7217.2858 256.18016 256.18016 24512.284 24512.284 -374.19121 -374.19121 12000 -7152.0868 -7152.0868 -7218.1294 -7218.1294 255.59179 255.59179 24500.836 24500.836 370.73515 370.73515 Loop time of 13.3588 on 1 procs for 1000 steps with 2000 atoms Performance: 6.468 ns/day, 3.711 hours/ns, 74.857 timesteps/s 53.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 12.974 | 12.974 | 12.974 | 0.0 | 97.12 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.071749 | 0.071749 | 0.071749 | 0.0 | 0.54 Output | 3.6955e-05 | 3.6955e-05 | 3.6955e-05 | 0.0 | 0.00 Modify | 0.28049 | 0.28049 | 0.28049 | 0.0 | 2.10 Other | | 0.03253 | | | 0.24 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5471 ave 5471 max 5471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 339346 ave 339346 max 339346 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 339346 Ave neighs/atom = 169.673 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 252.520940638452, Press = -7.12802171974611 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 12000 -7152.0868 -7152.0868 -7218.1294 -7218.1294 255.59179 255.59179 24500.836 24500.836 370.73515 370.73515 13000 -7154.5579 -7154.5579 -7218.2998 -7218.2998 246.68803 246.68803 24465.324 24465.324 3003.7749 3003.7749 Loop time of 9.77011 on 1 procs for 1000 steps with 2000 atoms Performance: 8.843 ns/day, 2.714 hours/ns, 102.353 timesteps/s 73.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 9.5216 | 9.5216 | 9.5216 | 0.0 | 97.46 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.057892 | 0.057892 | 0.057892 | 0.0 | 0.59 Output | 3.0994e-05 | 3.0994e-05 | 3.0994e-05 | 0.0 | 0.00 Modify | 0.16287 | 0.16287 | 0.16287 | 0.0 | 1.67 Other | | 0.02767 | | | 0.28 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5471 ave 5471 max 5471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 339558 ave 339558 max 339558 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 339558 Ave neighs/atom = 169.779 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 252.68375476993, Press = -8.06173128312896 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 13000 -7154.5579 -7154.5579 -7218.2998 -7218.2998 246.68803 246.68803 24465.324 24465.324 3003.7749 3003.7749 14000 -7152.5168 -7152.5168 -7219.945 -7219.945 260.9541 260.9541 24480.488 24480.488 1710.1906 1710.1906 Loop time of 14.1345 on 1 procs for 1000 steps with 2000 atoms Performance: 6.113 ns/day, 3.926 hours/ns, 70.749 timesteps/s 52.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 13.739 | 13.739 | 13.739 | 0.0 | 97.20 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.09706 | 0.09706 | 0.09706 | 0.0 | 0.69 Output | 3.0994e-05 | 3.0994e-05 | 3.0994e-05 | 0.0 | 0.00 Modify | 0.28307 | 0.28307 | 0.28307 | 0.0 | 2.00 Other | | 0.01521 | | | 0.11 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5471 ave 5471 max 5471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 339870 ave 339870 max 339870 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 339870 Ave neighs/atom = 169.935 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 252.62333590757, Press = -2.51253963316392 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 14000 -7152.5168 -7152.5168 -7219.945 -7219.945 260.9541 260.9541 24480.488 24480.488 1710.1906 1710.1906 15000 -7150.11 -7150.11 -7218.2612 -7218.2612 263.75211 263.75211 24489.059 24489.059 1359.4994 1359.4994 Loop time of 11.442 on 1 procs for 1000 steps with 2000 atoms Performance: 7.551 ns/day, 3.178 hours/ns, 87.397 timesteps/s 64.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 11.169 | 11.169 | 11.169 | 0.0 | 97.62 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.045475 | 0.045475 | 0.045475 | 0.0 | 0.40 Output | 4.1008e-05 | 4.1008e-05 | 4.1008e-05 | 0.0 | 0.00 Modify | 0.21215 | 0.21215 | 0.21215 | 0.0 | 1.85 Other | | 0.0151 | | | 0.13 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5471 ave 5471 max 5471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 339532 ave 339532 max 339532 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 339532 Ave neighs/atom = 169.766 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 252.612506051274, Press = 0.528922186241696 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 15000 -7150.11 -7150.11 -7218.2612 -7218.2612 263.75211 263.75211 24489.059 24489.059 1359.4994 1359.4994 16000 -7153.5479 -7153.5479 -7218.3427 -7218.3427 250.76238 250.76238 24500.476 24500.476 290.79386 290.79386 Loop time of 9.8671 on 1 procs for 1000 steps with 2000 atoms Performance: 8.756 ns/day, 2.741 hours/ns, 101.347 timesteps/s 73.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 9.6158 | 9.6158 | 9.6158 | 0.0 | 97.45 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.074522 | 0.074522 | 0.074522 | 0.0 | 0.76 Output | 3.314e-05 | 3.314e-05 | 3.314e-05 | 0.0 | 0.00 Modify | 0.1488 | 0.1488 | 0.1488 | 0.0 | 1.51 Other | | 0.02799 | | | 0.28 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5471 ave 5471 max 5471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 339584 ave 339584 max 339584 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 339584 Ave neighs/atom = 169.792 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 252.825733840904, Press = 1.11428099215301 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 16000 -7153.5479 -7153.5479 -7218.3427 -7218.3427 250.76238 250.76238 24500.476 24500.476 290.79386 290.79386 17000 -7150.6155 -7150.6155 -7216.9839 -7216.9839 256.85243 256.85243 24515.449 24515.449 -526.14004 -526.14004 Loop time of 14.8374 on 1 procs for 1000 steps with 2000 atoms Performance: 5.823 ns/day, 4.122 hours/ns, 67.397 timesteps/s 49.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 14.492 | 14.492 | 14.492 | 0.0 | 97.67 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.089506 | 0.089506 | 0.089506 | 0.0 | 0.60 Output | 3.8147e-05 | 3.8147e-05 | 3.8147e-05 | 0.0 | 0.00 Modify | 0.22322 | 0.22322 | 0.22322 | 0.0 | 1.50 Other | | 0.03281 | | | 0.22 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5471 ave 5471 max 5471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 339660 ave 339660 max 339660 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 339660 Ave neighs/atom = 169.83 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 252.931797783844, Press = 1.19814019090079 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 17000 -7150.6155 -7150.6155 -7216.9839 -7216.9839 256.85243 256.85243 24515.449 24515.449 -526.14004 -526.14004 18000 -7153.953 -7153.953 -7217.9466 -7217.9466 247.66168 247.66168 24530.247 24530.247 -1931.0642 -1931.0642 Loop time of 10.7594 on 1 procs for 1000 steps with 2000 atoms Performance: 8.030 ns/day, 2.989 hours/ns, 92.942 timesteps/s 68.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.511 | 10.511 | 10.511 | 0.0 | 97.69 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.080751 | 0.080751 | 0.080751 | 0.0 | 0.75 Output | 3.7909e-05 | 3.7909e-05 | 3.7909e-05 | 0.0 | 0.00 Modify | 0.15248 | 0.15248 | 0.15248 | 0.0 | 1.42 Other | | 0.01534 | | | 0.14 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5471 ave 5471 max 5471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 339616 ave 339616 max 339616 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 339616 Ave neighs/atom = 169.808 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 252.991660552012, Press = 1.43414019681415 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 18000 -7153.953 -7153.953 -7217.9466 -7217.9466 247.66168 247.66168 24530.247 24530.247 -1931.0642 -1931.0642 19000 -7151.5118 -7151.5118 -7217.9082 -7217.9082 256.96094 256.96094 24546.149 24546.149 -3038.6044 -3038.6044 Loop time of 16.75 on 1 procs for 1000 steps with 2000 atoms Performance: 5.158 ns/day, 4.653 hours/ns, 59.702 timesteps/s 42.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 16.244 | 16.244 | 16.244 | 0.0 | 96.98 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.16364 | 0.16364 | 0.16364 | 0.0 | 0.98 Output | 3.1948e-05 | 3.1948e-05 | 3.1948e-05 | 0.0 | 0.00 Modify | 0.30967 | 0.30967 | 0.30967 | 0.0 | 1.85 Other | | 0.03265 | | | 0.19 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5471 ave 5471 max 5471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 339520 ave 339520 max 339520 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 339520 Ave neighs/atom = 169.76 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 253.055144695368, Press = 0.251695771157398 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 19000 -7151.5118 -7151.5118 -7217.9082 -7217.9082 256.96094 256.96094 24546.149 24546.149 -3038.6044 -3038.6044 20000 -7153.0129 -7153.0129 -7218.9904 -7218.9904 255.33968 255.33968 24530.065 24530.065 -1975.4717 -1975.4717 Loop time of 11.8372 on 1 procs for 1000 steps with 2000 atoms Performance: 7.299 ns/day, 3.288 hours/ns, 84.480 timesteps/s 62.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 11.596 | 11.596 | 11.596 | 0.0 | 97.96 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.082856 | 0.082856 | 0.082856 | 0.0 | 0.70 Output | 3.7909e-05 | 3.7909e-05 | 3.7909e-05 | 0.0 | 0.00 Modify | 0.1426 | 0.1426 | 0.1426 | 0.0 | 1.20 Other | | 0.01542 | | | 0.13 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5471 ave 5471 max 5471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 339168 ave 339168 max 339168 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 339168 Ave neighs/atom = 169.584 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 253.032135153278, Press = -1.74261759742646 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 20000 -7153.0129 -7153.0129 -7218.9904 -7218.9904 255.33968 255.33968 24530.065 24530.065 -1975.4717 -1975.4717 21000 -7153.2835 -7153.2835 -7220.2104 -7220.2104 259.01413 259.01413 24522.227 24522.227 -1557.2259 -1557.2259 Loop time of 10.7842 on 1 procs for 1000 steps with 2000 atoms Performance: 8.012 ns/day, 2.996 hours/ns, 92.729 timesteps/s 66.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.498 | 10.498 | 10.498 | 0.0 | 97.35 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.075851 | 0.075851 | 0.075851 | 0.0 | 0.70 Output | 4.1962e-05 | 4.1962e-05 | 4.1962e-05 | 0.0 | 0.00 Modify | 0.19539 | 0.19539 | 0.19539 | 0.0 | 1.81 Other | | 0.01469 | | | 0.14 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5471 ave 5471 max 5471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 339292 ave 339292 max 339292 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 339292 Ave neighs/atom = 169.646 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 253.002020025761, Press = -3.23863090600806 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 21000 -7153.2835 -7153.2835 -7220.2104 -7220.2104 259.01413 259.01413 24522.227 24522.227 -1557.2259 -1557.2259 22000 -7152.2627 -7152.2627 -7216.7769 -7216.7769 249.67682 249.67682 24502.906 24502.906 396.76963 396.76963 Loop time of 10.1969 on 1 procs for 1000 steps with 2000 atoms Performance: 8.473 ns/day, 2.832 hours/ns, 98.069 timesteps/s 73.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 9.9338 | 9.9338 | 9.9338 | 0.0 | 97.42 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.04775 | 0.04775 | 0.04775 | 0.0 | 0.47 Output | 4.0054e-05 | 4.0054e-05 | 4.0054e-05 | 0.0 | 0.00 Modify | 0.18556 | 0.18556 | 0.18556 | 0.0 | 1.82 Other | | 0.02978 | | | 0.29 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5471 ave 5471 max 5471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 339316 ave 339316 max 339316 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 339316 Ave neighs/atom = 169.658 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 252.919101752187, Press = -2.5533633238728 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 22000 -7152.2627 -7152.2627 -7216.7769 -7216.7769 249.67682 249.67682 24502.906 24502.906 396.76963 396.76963 23000 -7153.8806 -7153.8806 -7218.8244 -7218.8244 251.33901 251.33901 24499.276 24499.276 290.30926 290.30926 Loop time of 11.3256 on 1 procs for 1000 steps with 2000 atoms Performance: 7.629 ns/day, 3.146 hours/ns, 88.296 timesteps/s 63.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 11.019 | 11.019 | 11.019 | 0.0 | 97.30 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.080893 | 0.080893 | 0.080893 | 0.0 | 0.71 Output | 5.3883e-05 | 5.3883e-05 | 5.3883e-05 | 0.0 | 0.00 Modify | 0.21033 | 0.21033 | 0.21033 | 0.0 | 1.86 Other | | 0.01483 | | | 0.13 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5471 ave 5471 max 5471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 339614 ave 339614 max 339614 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 339614 Ave neighs/atom = 169.807 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 252.893686430689, Press = -1.64083515660423 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 23000 -7153.8806 -7153.8806 -7218.8244 -7218.8244 251.33901 251.33901 24499.276 24499.276 290.30926 290.30926 24000 -7153.2044 -7153.2044 -7218.3321 -7218.3321 252.05105 252.05105 24505.341 24505.341 -53.046455 -53.046455 Loop time of 10.7228 on 1 procs for 1000 steps with 2000 atoms Performance: 8.058 ns/day, 2.979 hours/ns, 93.259 timesteps/s 68.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.49 | 10.49 | 10.49 | 0.0 | 97.83 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.045642 | 0.045642 | 0.045642 | 0.0 | 0.43 Output | 3.9816e-05 | 3.9816e-05 | 3.9816e-05 | 0.0 | 0.00 Modify | 0.17213 | 0.17213 | 0.17213 | 0.0 | 1.61 Other | | 0.01505 | | | 0.14 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5471 ave 5471 max 5471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 339630 ave 339630 max 339630 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 339630 Ave neighs/atom = 169.815 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 252.769720864502, Press = -0.768725938747728 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 24000 -7153.2044 -7153.2044 -7218.3321 -7218.3321 252.05105 252.05105 24505.341 24505.341 -53.046455 -53.046455 25000 -7152.8437 -7152.8437 -7218.491 -7218.491 254.06174 254.06174 24502.081 24502.081 242.63848 242.63848 Loop time of 10.7338 on 1 procs for 1000 steps with 2000 atoms Performance: 8.049 ns/day, 2.982 hours/ns, 93.163 timesteps/s 68.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.453 | 10.453 | 10.453 | 0.0 | 97.38 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.11052 | 0.11052 | 0.11052 | 0.0 | 1.03 Output | 2.9087e-05 | 2.9087e-05 | 2.9087e-05 | 0.0 | 0.00 Modify | 0.15509 | 0.15509 | 0.15509 | 0.0 | 1.44 Other | | 0.01568 | | | 0.15 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5471 ave 5471 max 5471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 339532 ave 339532 max 339532 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 339532 Ave neighs/atom = 169.766 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 252.751920831853, Press = -1.36931932346882 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 25000 -7152.8437 -7152.8437 -7218.491 -7218.491 254.06174 254.06174 24502.081 24502.081 242.63848 242.63848 26000 -7152.4173 -7152.4173 -7218.1913 -7218.1913 254.55242 254.55242 24480.484 24480.484 1944.1333 1944.1333 Loop time of 12.2616 on 1 procs for 1000 steps with 2000 atoms Performance: 7.046 ns/day, 3.406 hours/ns, 81.555 timesteps/s 60.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 12.046 | 12.046 | 12.046 | 0.0 | 98.25 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.054627 | 0.054627 | 0.054627 | 0.0 | 0.45 Output | 5.1975e-05 | 5.1975e-05 | 5.1975e-05 | 0.0 | 0.00 Modify | 0.14495 | 0.14495 | 0.14495 | 0.0 | 1.18 Other | | 0.01553 | | | 0.13 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5471 ave 5471 max 5471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 339432 ave 339432 max 339432 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 339432 Ave neighs/atom = 169.716 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 252.667831091992, Press = -0.763228304646427 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 26000 -7152.4173 -7152.4173 -7218.1913 -7218.1913 254.55242 254.55242 24480.484 24480.484 1944.1333 1944.1333 27000 -7152.7321 -7152.7321 -7218.7752 -7218.7752 255.59378 255.59378 24464.967 24464.967 3061.1394 3061.1394 Loop time of 10.2343 on 1 procs for 1000 steps with 2000 atoms Performance: 8.442 ns/day, 2.843 hours/ns, 97.711 timesteps/s 69.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 9.9616 | 9.9616 | 9.9616 | 0.0 | 97.34 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.070991 | 0.070991 | 0.070991 | 0.0 | 0.69 Output | 3.2187e-05 | 3.2187e-05 | 3.2187e-05 | 0.0 | 0.00 Modify | 0.18701 | 0.18701 | 0.18701 | 0.0 | 1.83 Other | | 0.0146 | | | 0.14 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5471 ave 5471 max 5471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 339604 ave 339604 max 339604 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 339604 Ave neighs/atom = 169.802 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 252.67702564638, Press = 2.14359071328354 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 27000 -7152.7321 -7152.7321 -7218.7752 -7218.7752 255.59378 255.59378 24464.967 24464.967 3061.1394 3061.1394 28000 -7152.608 -7152.608 -7216.6432 -7216.6432 247.82272 247.82272 24492.616 24492.616 1163.2193 1163.2193 Loop time of 10.0189 on 1 procs for 1000 steps with 2000 atoms Performance: 8.624 ns/day, 2.783 hours/ns, 99.811 timesteps/s 74.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 9.8011 | 9.8011 | 9.8011 | 0.0 | 97.83 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.059081 | 0.059081 | 0.059081 | 0.0 | 0.59 Output | 3.7909e-05 | 3.7909e-05 | 3.7909e-05 | 0.0 | 0.00 Modify | 0.14346 | 0.14346 | 0.14346 | 0.0 | 1.43 Other | | 0.01526 | | | 0.15 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5471 ave 5471 max 5471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 339732 ave 339732 max 339732 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 339732 Ave neighs/atom = 169.866 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 252.620061016706, Press = 2.19170077409744 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 28000 -7152.608 -7152.608 -7216.6432 -7216.6432 247.82272 247.82272 24492.616 24492.616 1163.2193 1163.2193 29000 -7153.9062 -7153.9062 -7219.5713 -7219.5713 254.13085 254.13085 24514.703 24514.703 -930.83954 -930.83954 Loop time of 10.4651 on 1 procs for 1000 steps with 2000 atoms Performance: 8.256 ns/day, 2.907 hours/ns, 95.556 timesteps/s 70.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.18 | 10.18 | 10.18 | 0.0 | 97.28 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.066555 | 0.066555 | 0.066555 | 0.0 | 0.64 Output | 3.8862e-05 | 3.8862e-05 | 3.8862e-05 | 0.0 | 0.00 Modify | 0.20123 | 0.20123 | 0.20123 | 0.0 | 1.92 Other | | 0.01718 | | | 0.16 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5471 ave 5471 max 5471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 339574 ave 339574 max 339574 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 339574 Ave neighs/atom = 169.787 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 252.639956578549, Press = 1.06362684245266 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 29000 -7153.9062 -7153.9062 -7219.5713 -7219.5713 254.13085 254.13085 24514.703 24514.703 -930.83954 -930.83954 30000 -7152.9993 -7152.9993 -7217.6178 -7217.6178 250.08053 250.08053 24522.696 24522.696 -1311.4612 -1311.4612 Loop time of 9.84511 on 1 procs for 1000 steps with 2000 atoms Performance: 8.776 ns/day, 2.735 hours/ns, 101.573 timesteps/s 73.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 9.545 | 9.545 | 9.545 | 0.0 | 96.95 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.057983 | 0.057983 | 0.057983 | 0.0 | 0.59 Output | 4.1008e-05 | 4.1008e-05 | 4.1008e-05 | 0.0 | 0.00 Modify | 0.20126 | 0.20126 | 0.20126 | 0.0 | 2.04 Other | | 0.04078 | | | 0.41 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5471 ave 5471 max 5471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 339308 ave 339308 max 339308 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 339308 Ave neighs/atom = 169.654 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 252.656021817807, Press = -0.436762637335909 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 30000 -7152.9993 -7152.9993 -7217.6178 -7217.6178 250.08053 250.08053 24522.696 24522.696 -1311.4612 -1311.4612 31000 -7151.6174 -7151.6174 -7216.3678 -7216.3678 250.59078 250.59078 24510.89 24510.89 -163.9451 -163.9451 Loop time of 9.73749 on 1 procs for 1000 steps with 2000 atoms Performance: 8.873 ns/day, 2.705 hours/ns, 102.696 timesteps/s 75.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 9.5179 | 9.5179 | 9.5179 | 0.0 | 97.74 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.04525 | 0.04525 | 0.04525 | 0.0 | 0.46 Output | 3.4094e-05 | 3.4094e-05 | 3.4094e-05 | 0.0 | 0.00 Modify | 0.15899 | 0.15899 | 0.15899 | 0.0 | 1.63 Other | | 0.01532 | | | 0.16 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5471 ave 5471 max 5471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 339510 ave 339510 max 339510 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 339510 Ave neighs/atom = 169.755 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 252.592841406753, Press = -0.56067960695721 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 31000 -7151.6174 -7151.6174 -7216.3678 -7216.3678 250.59078 250.59078 24510.89 24510.89 -163.9451 -163.9451 32000 -7154.7683 -7154.7683 -7221.5069 -7221.5069 258.28514 258.28514 24499.132 24499.132 -26.694894 -26.694894 Loop time of 10.0797 on 1 procs for 1000 steps with 2000 atoms Performance: 8.572 ns/day, 2.800 hours/ns, 99.210 timesteps/s 72.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 9.8471 | 9.8471 | 9.8471 | 0.0 | 97.69 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.071159 | 0.071159 | 0.071159 | 0.0 | 0.71 Output | 3.9101e-05 | 3.9101e-05 | 3.9101e-05 | 0.0 | 0.00 Modify | 0.14666 | 0.14666 | 0.14666 | 0.0 | 1.46 Other | | 0.01474 | | | 0.15 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5471 ave 5471 max 5471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 339778 ave 339778 max 339778 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 339778 Ave neighs/atom = 169.889 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 252.574666146635, Press = -0.304291632457954 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 32000 -7154.7683 -7154.7683 -7221.5069 -7221.5069 258.28514 258.28514 24499.132 24499.132 -26.694894 -26.694894 33000 -7150.5825 -7150.5825 -7217.9818 -7217.9818 260.84221 260.84221 24516.879 24516.879 -751.54125 -751.54125 Loop time of 11.1847 on 1 procs for 1000 steps with 2000 atoms Performance: 7.725 ns/day, 3.107 hours/ns, 89.408 timesteps/s 65.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.915 | 10.915 | 10.915 | 0.0 | 97.59 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.059338 | 0.059338 | 0.059338 | 0.0 | 0.53 Output | 3.314e-05 | 3.314e-05 | 3.314e-05 | 0.0 | 0.00 Modify | 0.19545 | 0.19545 | 0.19545 | 0.0 | 1.75 Other | | 0.0151 | | | 0.14 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5471 ave 5471 max 5471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 339086 ave 339086 max 339086 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 339086 Ave neighs/atom = 169.543 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 252.556779230152, Press = -0.821715654652013 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 33000 -7150.5825 -7150.5825 -7217.9818 -7217.9818 260.84221 260.84221 24516.879 24516.879 -751.54125 -751.54125 34000 -7152.7662 -7152.7662 -7218.1346 -7218.1346 252.98228 252.98228 24528.612 24528.612 -1758.3866 -1758.3866 Loop time of 8.74872 on 1 procs for 1000 steps with 2000 atoms Performance: 9.876 ns/day, 2.430 hours/ns, 114.302 timesteps/s 80.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 8.5138 | 8.5138 | 8.5138 | 0.0 | 97.31 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.070156 | 0.070156 | 0.070156 | 0.0 | 0.80 Output | 4.0054e-05 | 4.0054e-05 | 4.0054e-05 | 0.0 | 0.00 Modify | 0.1503 | 0.1503 | 0.1503 | 0.0 | 1.72 Other | | 0.01441 | | | 0.16 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5471 ave 5471 max 5471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 339236 ave 339236 max 339236 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 339236 Ave neighs/atom = 169.618 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 252.606531697809, Press = -2.27046600220023 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 34000 -7152.7662 -7152.7662 -7218.1346 -7218.1346 252.98228 252.98228 24528.612 24528.612 -1758.3866 -1758.3866 35000 -7152.2891 -7152.2891 -7217.0488 -7217.0488 250.62672 250.62672 24512.314 24512.314 -385.1539 -385.1539 Loop time of 11.2075 on 1 procs for 1000 steps with 2000 atoms Performance: 7.709 ns/day, 3.113 hours/ns, 89.226 timesteps/s 65.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.888 | 10.888 | 10.888 | 0.0 | 97.15 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.076469 | 0.076469 | 0.076469 | 0.0 | 0.68 Output | 4.1008e-05 | 4.1008e-05 | 4.1008e-05 | 0.0 | 0.00 Modify | 0.17621 | 0.17621 | 0.17621 | 0.0 | 1.57 Other | | 0.06687 | | | 0.60 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5471 ave 5471 max 5471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 339404 ave 339404 max 339404 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 339404 Ave neighs/atom = 169.702 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 252.703192713915, Press = -2.97894598051147 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 35000 -7152.2891 -7152.2891 -7217.0488 -7217.0488 250.62672 250.62672 24512.314 24512.314 -385.1539 -385.1539 36000 -7153.6667 -7153.6667 -7217.9534 -7217.9534 248.79618 248.79618 24493.891 24493.891 832.35456 832.35456 Loop time of 10.1135 on 1 procs for 1000 steps with 2000 atoms Performance: 8.543 ns/day, 2.809 hours/ns, 98.878 timesteps/s 72.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 9.8051 | 9.8051 | 9.8051 | 0.0 | 96.95 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.10653 | 0.10653 | 0.10653 | 0.0 | 1.05 Output | 3.8862e-05 | 3.8862e-05 | 3.8862e-05 | 0.0 | 0.00 Modify | 0.17443 | 0.17443 | 0.17443 | 0.0 | 1.72 Other | | 0.02739 | | | 0.27 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5471 ave 5471 max 5471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 339492 ave 339492 max 339492 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 339492 Ave neighs/atom = 169.746 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 252.710940757575, Press = -2.26162543524359 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 36000 -7153.6667 -7153.6667 -7217.9534 -7217.9534 248.79618 248.79618 24493.891 24493.891 832.35456 832.35456 37000 -7153.1632 -7153.1632 -7219.6145 -7219.6145 257.17306 257.17306 24484.187 24484.187 1471.0032 1471.0032 Loop time of 9.44945 on 1 procs for 1000 steps with 2000 atoms Performance: 9.143 ns/day, 2.625 hours/ns, 105.826 timesteps/s 78.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 9.2644 | 9.2644 | 9.2644 | 0.0 | 98.04 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.04582 | 0.04582 | 0.04582 | 0.0 | 0.48 Output | 2.9087e-05 | 2.9087e-05 | 2.9087e-05 | 0.0 | 0.00 Modify | 0.12422 | 0.12422 | 0.12422 | 0.0 | 1.31 Other | | 0.01501 | | | 0.16 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5471 ave 5471 max 5471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 339562 ave 339562 max 339562 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 339562 Ave neighs/atom = 169.781 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 252.748578524516, Press = -1.56639240476569 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 37000 -7153.1632 -7153.1632 -7219.6145 -7219.6145 257.17306 257.17306 24484.187 24484.187 1471.0032 1471.0032 38000 -7154.429 -7154.429 -7217.3087 -7217.3087 243.35084 243.35084 24475.127 24475.127 2375.4491 2375.4491 Loop time of 15.4516 on 1 procs for 1000 steps with 2000 atoms Performance: 5.592 ns/day, 4.292 hours/ns, 64.718 timesteps/s 47.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 15.164 | 15.164 | 15.164 | 0.0 | 98.14 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.045369 | 0.045369 | 0.045369 | 0.0 | 0.29 Output | 4.0054e-05 | 4.0054e-05 | 4.0054e-05 | 0.0 | 0.00 Modify | 0.20918 | 0.20918 | 0.20918 | 0.0 | 1.35 Other | | 0.03318 | | | 0.21 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5471 ave 5471 max 5471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 339702 ave 339702 max 339702 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 339702 Ave neighs/atom = 169.851 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 252.746439243412, Press = -0.341404655867139 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 38000 -7154.429 -7154.429 -7217.3087 -7217.3087 243.35084 243.35084 24475.127 24475.127 2375.4491 2375.4491 39000 -7150.7126 -7150.7126 -7218.0094 -7218.0094 260.44552 260.44552 24482.17 24482.17 1935.8266 1935.8266 Loop time of 21.7812 on 1 procs for 1000 steps with 2000 atoms Performance: 3.967 ns/day, 6.050 hours/ns, 45.911 timesteps/s 33.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 21.247 | 21.247 | 21.247 | 0.0 | 97.55 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.15587 | 0.15587 | 0.15587 | 0.0 | 0.72 Output | 3.7909e-05 | 3.7909e-05 | 3.7909e-05 | 0.0 | 0.00 Modify | 0.31231 | 0.31231 | 0.31231 | 0.0 | 1.43 Other | | 0.066 | | | 0.30 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5471 ave 5471 max 5471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 339880 ave 339880 max 339880 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 339880 Ave neighs/atom = 169.94 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 252.747369604994, Press = 0.753636813332173 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 39000 -7150.7126 -7150.7126 -7218.0094 -7218.0094 260.44552 260.44552 24482.17 24482.17 1935.8266 1935.8266 40000 -7153.8467 -7153.8467 -7219.117 -7219.117 252.60259 252.60259 24496.616 24496.616 512.11155 512.11155 Loop time of 12.7594 on 1 procs for 1000 steps with 2000 atoms Performance: 6.772 ns/day, 3.544 hours/ns, 78.374 timesteps/s 58.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 12.492 | 12.492 | 12.492 | 0.0 | 97.90 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.085799 | 0.085799 | 0.085799 | 0.0 | 0.67 Output | 3.0994e-05 | 3.0994e-05 | 3.0994e-05 | 0.0 | 0.00 Modify | 0.16663 | 0.16663 | 0.16663 | 0.0 | 1.31 Other | | 0.01527 | | | 0.12 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5471 ave 5471 max 5471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 339924 ave 339924 max 339924 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 339924 Ave neighs/atom = 169.962 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 252.795126102387, Press = 0.915797675956505 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 40000 -7153.8467 -7153.8467 -7219.117 -7219.117 252.60259 252.60259 24496.616 24496.616 512.11155 512.11155 41000 -7152.195 -7152.195 -7217.4976 -7217.4976 252.72789 252.72789 24511.363 24511.363 -319.33093 -319.33093 Loop time of 10.1324 on 1 procs for 1000 steps with 2000 atoms Performance: 8.527 ns/day, 2.815 hours/ns, 98.693 timesteps/s 71.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 9.8766 | 9.8766 | 9.8766 | 0.0 | 97.48 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.044548 | 0.044548 | 0.044548 | 0.0 | 0.44 Output | 4.2915e-05 | 4.2915e-05 | 4.2915e-05 | 0.0 | 0.00 Modify | 0.19658 | 0.19658 | 0.19658 | 0.0 | 1.94 Other | | 0.0146 | | | 0.14 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5471 ave 5471 max 5471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 339554 ave 339554 max 339554 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 339554 Ave neighs/atom = 169.777 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 252.818238575465, Press = 0.904247013996472 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 41000 -7152.195 -7152.195 -7217.4976 -7217.4976 252.72789 252.72789 24511.363 24511.363 -319.33093 -319.33093 42000 -7156.9477 -7156.9477 -7220.3259 -7220.3259 245.28036 245.28036 24523.198 24523.198 -1823.8153 -1823.8153 Loop time of 10.4778 on 1 procs for 1000 steps with 2000 atoms Performance: 8.246 ns/day, 2.911 hours/ns, 95.440 timesteps/s 70.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.231 | 10.231 | 10.231 | 0.0 | 97.64 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.05871 | 0.05871 | 0.05871 | 0.0 | 0.56 Output | 5.3883e-05 | 5.3883e-05 | 5.3883e-05 | 0.0 | 0.00 Modify | 0.16014 | 0.16014 | 0.16014 | 0.0 | 1.53 Other | | 0.02808 | | | 0.27 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5471 ave 5471 max 5471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 339650 ave 339650 max 339650 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 339650 Ave neighs/atom = 169.825 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 252.776428299614, Press = 1.02665123145836 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 42000 -7156.9477 -7156.9477 -7220.3259 -7220.3259 245.28036 245.28036 24523.198 24523.198 -1823.8153 -1823.8153 43000 -7150.531 -7150.531 -7215.6958 -7215.6958 252.19434 252.19434 24550.998 24550.998 -3066.7638 -3066.7638 Loop time of 12.2426 on 1 procs for 1000 steps with 2000 atoms Performance: 7.057 ns/day, 3.401 hours/ns, 81.682 timesteps/s 59.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 12 | 12 | 12 | 0.0 | 98.02 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.077109 | 0.077109 | 0.077109 | 0.0 | 0.63 Output | 4.0054e-05 | 4.0054e-05 | 4.0054e-05 | 0.0 | 0.00 Modify | 0.13767 | 0.13767 | 0.13767 | 0.0 | 1.12 Other | | 0.02797 | | | 0.23 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5471 ave 5471 max 5471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 339510 ave 339510 max 339510 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 339510 Ave neighs/atom = 169.755 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 252.736329703008, Press = 0.2336484005835 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 43000 -7150.531 -7150.531 -7215.6958 -7215.6958 252.19434 252.19434 24550.998 24550.998 -3066.7638 -3066.7638 44000 -7154.4671 -7154.4671 -7217.3499 -7217.3499 243.36302 243.36302 24528.959 24528.959 -1807.6155 -1807.6155 Loop time of 11.4037 on 1 procs for 1000 steps with 2000 atoms Performance: 7.577 ns/day, 3.168 hours/ns, 87.691 timesteps/s 66.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 11.14 | 11.14 | 11.14 | 0.0 | 97.69 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.058411 | 0.058411 | 0.058411 | 0.0 | 0.51 Output | 3.1948e-05 | 3.1948e-05 | 3.1948e-05 | 0.0 | 0.00 Modify | 0.18997 | 0.18997 | 0.18997 | 0.0 | 1.67 Other | | 0.01523 | | | 0.13 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5471 ave 5471 max 5471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 339526 ave 339526 max 339526 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 339526 Ave neighs/atom = 169.763 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 252.769012939998, Press = -0.288027505335025 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 44000 -7154.4671 -7154.4671 -7217.3499 -7217.3499 243.36302 243.36302 24528.959 24528.959 -1807.6155 -1807.6155 45000 -7151.7207 -7151.7207 -7218.6702 -7218.6702 259.10157 259.10157 24524.538 24524.538 -1471.373 -1471.373 Loop time of 8.91802 on 1 procs for 1000 steps with 2000 atoms Performance: 9.688 ns/day, 2.477 hours/ns, 112.132 timesteps/s 78.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 8.6715 | 8.6715 | 8.6715 | 0.0 | 97.24 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.044688 | 0.044688 | 0.044688 | 0.0 | 0.50 Output | 5.2929e-05 | 5.2929e-05 | 5.2929e-05 | 0.0 | 0.00 Modify | 0.18742 | 0.18742 | 0.18742 | 0.0 | 2.10 Other | | 0.01439 | | | 0.16 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5471 ave 5471 max 5471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 339432 ave 339432 max 339432 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 339432 Ave neighs/atom = 169.716 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 252.762105255616, Press = -0.719422646818176 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 45000 -7151.7207 -7151.7207 -7218.6702 -7218.6702 259.10157 259.10157 24524.538 24524.538 -1471.373 -1471.373 46000 -7150.4945 -7150.4945 -7217.8531 -7217.8531 260.68497 260.68497 24511.82 24511.82 -361.19127 -361.19127 Loop time of 9.54184 on 1 procs for 1000 steps with 2000 atoms Performance: 9.055 ns/day, 2.651 hours/ns, 104.802 timesteps/s 76.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 9.2876 | 9.2876 | 9.2876 | 0.0 | 97.34 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.076436 | 0.076436 | 0.076436 | 0.0 | 0.80 Output | 3.6001e-05 | 3.6001e-05 | 3.6001e-05 | 0.0 | 0.00 Modify | 0.16293 | 0.16293 | 0.16293 | 0.0 | 1.71 Other | | 0.01485 | | | 0.16 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5471 ave 5471 max 5471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 339318 ave 339318 max 339318 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 339318 Ave neighs/atom = 169.659 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 252.733195779155, Press = -0.757074874837048 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 46000 -7150.4945 -7150.4945 -7217.8531 -7217.8531 260.68497 260.68497 24511.82 24511.82 -361.19127 -361.19127 47000 -7153.1186 -7153.1186 -7218.7902 -7218.7902 254.1559 254.1559 24498.785 24498.785 446.80489 446.80489 Loop time of 10.4673 on 1 procs for 1000 steps with 2000 atoms Performance: 8.254 ns/day, 2.908 hours/ns, 95.535 timesteps/s 69.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.211 | 10.211 | 10.211 | 0.0 | 97.55 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.051738 | 0.051738 | 0.051738 | 0.0 | 0.49 Output | 3.6001e-05 | 3.6001e-05 | 3.6001e-05 | 0.0 | 0.00 Modify | 0.19011 | 0.19011 | 0.19011 | 0.0 | 1.82 Other | | 0.01456 | | | 0.14 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5471 ave 5471 max 5471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 339572 ave 339572 max 339572 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 339572 Ave neighs/atom = 169.786 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 252.78698054171, Press = -0.859276234797823 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 47000 -7153.1186 -7153.1186 -7218.7902 -7218.7902 254.1559 254.1559 24498.785 24498.785 446.80489 446.80489 48000 -7151.5556 -7151.5556 -7217.8642 -7217.8642 256.62106 256.62106 24471.679 24471.679 2720.9672 2720.9672 Loop time of 11.7116 on 1 procs for 1000 steps with 2000 atoms Performance: 7.377 ns/day, 3.253 hours/ns, 85.385 timesteps/s 62.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 11.464 | 11.464 | 11.464 | 0.0 | 97.89 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.045051 | 0.045051 | 0.045051 | 0.0 | 0.38 Output | 3.1948e-05 | 3.1948e-05 | 3.1948e-05 | 0.0 | 0.00 Modify | 0.18723 | 0.18723 | 0.18723 | 0.0 | 1.60 Other | | 0.01488 | | | 0.13 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5471 ave 5471 max 5471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 339562 ave 339562 max 339562 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 339562 Ave neighs/atom = 169.781 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 252.831704417617, Press = -1.38374291331723 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 48000 -7151.5556 -7151.5556 -7217.8642 -7217.8642 256.62106 256.62106 24471.679 24471.679 2720.9672 2720.9672 49000 -7150.9085 -7150.9085 -7217.5841 -7217.5841 258.04165 258.04165 24457.584 24457.584 3887.1266 3887.1266 Loop time of 8.82057 on 1 procs for 1000 steps with 2000 atoms Performance: 9.795 ns/day, 2.450 hours/ns, 113.371 timesteps/s 81.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 8.6296 | 8.6296 | 8.6296 | 0.0 | 97.83 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.044625 | 0.044625 | 0.044625 | 0.0 | 0.51 Output | 3.9101e-05 | 3.9101e-05 | 3.9101e-05 | 0.0 | 0.00 Modify | 0.13117 | 0.13117 | 0.13117 | 0.0 | 1.49 Other | | 0.01517 | | | 0.17 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5471 ave 5471 max 5471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 339818 ave 339818 max 339818 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 339818 Ave neighs/atom = 169.909 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 252.836522660153, Press = -0.297187689975187 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 49000 -7150.9085 -7150.9085 -7217.5841 -7217.5841 258.04165 258.04165 24457.584 24457.584 3887.1266 3887.1266 50000 -7152.0751 -7152.0751 -7218.9516 -7218.9516 258.81874 258.81874 24482.323 24482.323 1719.857 1719.857 Loop time of 9.12784 on 1 procs for 1000 steps with 2000 atoms Performance: 9.466 ns/day, 2.536 hours/ns, 109.555 timesteps/s 81.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 8.8947 | 8.8947 | 8.8947 | 0.0 | 97.45 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.058524 | 0.058524 | 0.058524 | 0.0 | 0.64 Output | 3.314e-05 | 3.314e-05 | 3.314e-05 | 0.0 | 0.00 Modify | 0.15941 | 0.15941 | 0.15941 | 0.0 | 1.75 Other | | 0.01517 | | | 0.17 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5471 ave 5471 max 5471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 340050 ave 340050 max 340050 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 340050 Ave neighs/atom = 170.025 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 252.900791898824, Press = 0.54313851713259 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 50000 -7152.0751 -7152.0751 -7218.9516 -7218.9516 258.81874 258.81874 24482.323 24482.323 1719.857 1719.857 51000 -7150.9706 -7150.9706 -7218.1531 -7218.1531 260.00315 260.00315 24501.33 24501.33 391.58024 391.58024 Loop time of 7.88304 on 1 procs for 1000 steps with 2000 atoms Performance: 10.960 ns/day, 2.190 hours/ns, 126.855 timesteps/s 87.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 7.6896 | 7.6896 | 7.6896 | 0.0 | 97.55 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.056429 | 0.056429 | 0.056429 | 0.0 | 0.72 Output | 4.1962e-05 | 4.1962e-05 | 4.1962e-05 | 0.0 | 0.00 Modify | 0.11851 | 0.11851 | 0.11851 | 0.0 | 1.50 Other | | 0.01848 | | | 0.23 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5471 ave 5471 max 5471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 339578 ave 339578 max 339578 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 339578 Ave neighs/atom = 169.789 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 252.916385711944, Press = 0.727551041722993 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 51000 -7150.9706 -7150.9706 -7218.1531 -7218.1531 260.00315 260.00315 24501.33 24501.33 391.58024 391.58024 52000 -7153.3552 -7153.3552 -7218.2798 -7218.2798 251.26478 251.26478 24506.6 24506.6 -96.141782 -96.141782 Loop time of 10.6038 on 1 procs for 1000 steps with 2000 atoms Performance: 8.148 ns/day, 2.945 hours/ns, 94.306 timesteps/s 69.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.336 | 10.336 | 10.336 | 0.0 | 97.47 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.058749 | 0.058749 | 0.058749 | 0.0 | 0.55 Output | 3.9101e-05 | 3.9101e-05 | 3.9101e-05 | 0.0 | 0.00 Modify | 0.18095 | 0.18095 | 0.18095 | 0.0 | 1.71 Other | | 0.02812 | | | 0.27 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5471 ave 5471 max 5471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 339542 ave 339542 max 339542 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 339542 Ave neighs/atom = 169.771 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 252.973024996818, Press = 0.626740451316209 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 52000 -7153.3552 -7153.3552 -7218.2798 -7218.2798 251.26478 251.26478 24506.6 24506.6 -96.141782 -96.141782 53000 -7151.9033 -7151.9033 -7218.0441 -7218.0441 255.9718 255.9718 24512.933 24512.933 -568.05936 -568.05936 Loop time of 9.07279 on 1 procs for 1000 steps with 2000 atoms Performance: 9.523 ns/day, 2.520 hours/ns, 110.220 timesteps/s 80.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 8.8277 | 8.8277 | 8.8277 | 0.0 | 97.30 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.045175 | 0.045175 | 0.045175 | 0.0 | 0.50 Output | 4.1008e-05 | 4.1008e-05 | 4.1008e-05 | 0.0 | 0.00 Modify | 0.18477 | 0.18477 | 0.18477 | 0.0 | 2.04 Other | | 0.01513 | | | 0.17 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5471 ave 5471 max 5471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 339490 ave 339490 max 339490 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 339490 Ave neighs/atom = 169.745 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 252.965052231203, Press = 0.643223374538314 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 53000 -7151.9033 -7151.9033 -7218.0441 -7218.0441 255.9718 255.9718 24512.933 24512.933 -568.05936 -568.05936 54000 -7153.7155 -7153.7155 -7218.2545 -7218.2545 249.77277 249.77277 24543.218 24543.218 -2949.9383 -2949.9383 Loop time of 8.54216 on 1 procs for 1000 steps with 2000 atoms Performance: 10.115 ns/day, 2.373 hours/ns, 117.066 timesteps/s 83.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 8.3195 | 8.3195 | 8.3195 | 0.0 | 97.39 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.057127 | 0.057127 | 0.057127 | 0.0 | 0.67 Output | 3.6001e-05 | 3.6001e-05 | 3.6001e-05 | 0.0 | 0.00 Modify | 0.15106 | 0.15106 | 0.15106 | 0.0 | 1.77 Other | | 0.01442 | | | 0.17 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5471 ave 5471 max 5471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 339432 ave 339432 max 339432 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 339432 Ave neighs/atom = 169.716 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 252.923243274365, Press = 1.15831189879173 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 54000 -7153.7155 -7153.7155 -7218.2545 -7218.2545 249.77277 249.77277 24543.218 24543.218 -2949.9383 -2949.9383 55000 -7153.0019 -7153.0019 -7218.0002 -7218.0002 251.55011 251.55011 24544.504 24544.504 -2970.1724 -2970.1724 Loop time of 10.7312 on 1 procs for 1000 steps with 2000 atoms Performance: 8.051 ns/day, 2.981 hours/ns, 93.187 timesteps/s 68.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.499 | 10.499 | 10.499 | 0.0 | 97.83 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.071133 | 0.071133 | 0.071133 | 0.0 | 0.66 Output | 3.9816e-05 | 3.9816e-05 | 3.9816e-05 | 0.0 | 0.00 Modify | 0.13332 | 0.13332 | 0.13332 | 0.0 | 1.24 Other | | 0.02807 | | | 0.26 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5471 ave 5471 max 5471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 339102 ave 339102 max 339102 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 339102 Ave neighs/atom = 169.551 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 252.907022417718, Press = 0.191499878704923 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 55000 -7153.0019 -7153.0019 -7218.0002 -7218.0002 251.55011 251.55011 24544.504 24544.504 -2970.1724 -2970.1724 56000 -7151.0701 -7151.0701 -7218.4252 -7218.4252 260.67125 260.67125 24530.206 24530.206 -1800.2395 -1800.2395 Loop time of 9.53362 on 1 procs for 1000 steps with 2000 atoms Performance: 9.063 ns/day, 2.648 hours/ns, 104.892 timesteps/s 76.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 9.3381 | 9.3381 | 9.3381 | 0.0 | 97.95 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.045081 | 0.045081 | 0.045081 | 0.0 | 0.47 Output | 7.2002e-05 | 7.2002e-05 | 7.2002e-05 | 0.0 | 0.00 Modify | 0.13563 | 0.13563 | 0.13563 | 0.0 | 1.42 Other | | 0.01477 | | | 0.15 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5471 ave 5471 max 5471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 339324 ave 339324 max 339324 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 339324 Ave neighs/atom = 169.662 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 252.903087742387, Press = -0.33421822969899 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 56000 -7151.0701 -7151.0701 -7218.4252 -7218.4252 260.67125 260.67125 24530.206 24530.206 -1800.2395 -1800.2395 57000 -7157.2217 -7157.2217 -7220.3741 -7220.3741 244.40661 244.40661 24512.922 24512.922 -983.20338 -983.20338 Loop time of 7.53781 on 1 procs for 1000 steps with 2000 atoms Performance: 11.462 ns/day, 2.094 hours/ns, 132.665 timesteps/s 96.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 7.3581 | 7.3581 | 7.3581 | 0.0 | 97.62 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.044531 | 0.044531 | 0.044531 | 0.0 | 0.59 Output | 2.7895e-05 | 2.7895e-05 | 2.7895e-05 | 0.0 | 0.00 Modify | 0.12043 | 0.12043 | 0.12043 | 0.0 | 1.60 Other | | 0.01472 | | | 0.20 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5471 ave 5471 max 5471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 339338 ave 339338 max 339338 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 339338 Ave neighs/atom = 169.669 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 252.892010500069, Press = -0.617043738993814 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 57000 -7157.2217 -7157.2217 -7220.3741 -7220.3741 244.40661 244.40661 24512.922 24512.922 -983.20338 -983.20338 58000 -7150.9192 -7150.9192 -7217.8128 -7217.8128 258.8849 258.8849 24508.261 24508.261 -102.03595 -102.03595 Loop time of 7.3792 on 1 procs for 1000 steps with 2000 atoms Performance: 11.709 ns/day, 2.050 hours/ns, 135.516 timesteps/s 99.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 7.2009 | 7.2009 | 7.2009 | 0.0 | 97.58 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.044589 | 0.044589 | 0.044589 | 0.0 | 0.60 Output | 3.0994e-05 | 3.0994e-05 | 3.0994e-05 | 0.0 | 0.00 Modify | 0.11899 | 0.11899 | 0.11899 | 0.0 | 1.61 Other | | 0.01471 | | | 0.20 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5471 ave 5471 max 5471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 339240 ave 339240 max 339240 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 339240 Ave neighs/atom = 169.62 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 252.870178336441, Press = -0.743943576614945 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 58000 -7150.9192 -7150.9192 -7217.8128 -7217.8128 258.8849 258.8849 24508.261 24508.261 -102.03595 -102.03595 59000 -7149.3077 -7149.3077 -7215.4065 -7215.4065 255.80925 255.80925 24476.33 24476.33 2747.5245 2747.5245 Loop time of 8.1424 on 1 procs for 1000 steps with 2000 atoms Performance: 10.611 ns/day, 2.262 hours/ns, 122.814 timesteps/s 88.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 7.9527 | 7.9527 | 7.9527 | 0.0 | 97.67 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.044149 | 0.044149 | 0.044149 | 0.0 | 0.54 Output | 2.9802e-05 | 2.9802e-05 | 2.9802e-05 | 0.0 | 0.00 Modify | 0.13097 | 0.13097 | 0.13097 | 0.0 | 1.61 Other | | 0.01457 | | | 0.18 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5471 ave 5471 max 5471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 339444 ave 339444 max 339444 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 339444 Ave neighs/atom = 169.722 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 252.909751117647, Press = -1.55456073833691 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 59000 -7149.3077 -7149.3077 -7215.4065 -7215.4065 255.80925 255.80925 24476.33 24476.33 2747.5245 2747.5245 60000 -7151.9584 -7151.9584 -7217.3891 -7217.3891 253.22353 253.22353 24474.695 24474.695 2537.264 2537.264 Loop time of 8.20226 on 1 procs for 1000 steps with 2000 atoms Performance: 10.534 ns/day, 2.278 hours/ns, 121.918 timesteps/s 87.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 8.0112 | 8.0112 | 8.0112 | 0.0 | 97.67 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.058429 | 0.058429 | 0.058429 | 0.0 | 0.71 Output | 3.9101e-05 | 3.9101e-05 | 3.9101e-05 | 0.0 | 0.00 Modify | 0.11804 | 0.11804 | 0.11804 | 0.0 | 1.44 Other | | 0.01451 | | | 0.18 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5471 ave 5471 max 5471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 339906 ave 339906 max 339906 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 339906 Ave neighs/atom = 169.953 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 252.931330413484, Press = -0.428203219323935 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 60000 -7151.9584 -7151.9584 -7217.3891 -7217.3891 253.22353 253.22353 24474.695 24474.695 2537.264 2537.264 61000 -7154.3398 -7154.3398 -7218.7843 -7218.7843 249.40686 249.40686 24483.78 24483.78 1492.3998 1492.3998 Loop time of 8.10608 on 1 procs for 1000 steps with 2000 atoms Performance: 10.659 ns/day, 2.252 hours/ns, 123.364 timesteps/s 88.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 7.9179 | 7.9179 | 7.9179 | 0.0 | 97.68 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.057148 | 0.057148 | 0.057148 | 0.0 | 0.70 Output | 4.0054e-05 | 4.0054e-05 | 4.0054e-05 | 0.0 | 0.00 Modify | 0.11664 | 0.11664 | 0.11664 | 0.0 | 1.44 Other | | 0.01437 | | | 0.18 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5471 ave 5471 max 5471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 339694 ave 339694 max 339694 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 339694 Ave neighs/atom = 169.847 Neighbor list builds = 0 Dangerous builds = 0 if "${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" 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_T253.15.out" else "print 'not_converged' file output/vol_T253.15.out" print '${V}' file output/vol_T253.15.out 24506.0247626419 print "LAMMPS calculation completed" LAMMPS calculation completed quit 0