# Variables that can be adjusted by kim-lammps-preprocessor to switch unit sets for # Simulator Models variable _u_distance equal 1.0 variable _u_energy equal 1.0 variable _u_mass equal 1.0 variable _u_time equal 1.0 variable _u_pressure equal 1.0 variable _u_temperature equal 1.0 # This line may be swapped out by kim-lammps-preprocessor if running against a Simulator # Model whose atom_style is not 'atomic' atom_style atomic # periodic boundary conditions along all three dimensions boundary p p p # Set neighbor skin variable neigh_skin equal 2.0*${_u_distance} variable neigh_skin equal 2.0*1 neighbor ${neigh_skin} bin neighbor 2 bin # create a supercell with cubic lattice (fcc, bcc, sc, or diamond) # using 10*10*10 conventional (orthogonal) unit cells variable latticeconst_converted equal 3.487144187092781*${_u_distance} variable latticeconst_converted equal 3.487144187092781*1 lattice fcc ${latticeconst_converted} lattice fcc 3.48714418709278 Lattice spacing in x,y,z = 3.48714 3.48714 3.48714 region simbox block 0 10 0 10 0 10 units lattice create_box 1 simbox Created orthogonal box = (0 0 0) to (34.8714 34.8714 34.8714) 1 by 1 by 1 MPI processor grid create_atoms 1 box Created 4000 atoms create_atoms CPU = 0.0204699 secs variable mass_converted equal 58.6934*${_u_mass} variable mass_converted equal 58.6934*1 # specify which KIM Model to use pair_style kim EMT_Asap_Standard_JacobsenStoltzeNorskov_1996_AlAgAuCuNiPdPt__MO_115316750986_001 pair_coeff * * Ni mass 1 ${mass_converted} mass 1 58.6934 # initial volume variable v equal vol # assign formula variable V0 equal ${v} # evaluate initial value variable V0 equal 42404.2821061725 variable V0_metal equal ${V0}/(${_u_distance}*${_u_distance}*${_u_distance}) variable V0_metal equal 42404.2821061725/(${_u_distance}*${_u_distance}*${_u_distance}) variable V0_metal equal 42404.2821061725/(1*${_u_distance}*${_u_distance}) variable V0_metal equal 42404.2821061725/(1*1*${_u_distance}) variable V0_metal equal 42404.2821061725/(1*1*1) variable V0_metal_times1000 equal ${V0_metal}*1000 variable V0_metal_times1000 equal 42404.2821061725*1000 print "Initial system volume: ${V0_metal} Angstroms^3" Initial system volume: 42404.2821061725 Angstroms^3 # set the time step to 0.001 picoseconds variable timestep_converted equal 0.001*${_u_time} variable timestep_converted equal 0.001*1 timestep ${timestep_converted} timestep 0.001 variable temp_converted equal 313.15*${_u_temperature} variable temp_converted equal 313.15*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 313.15 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 313.15 ${temp_converted} ${Tdamp_converted} iso ${press_converted} ${press_converted} ${Pdamp_converted} fix ensemble all npt temp 313.15 313.15 ${Tdamp_converted} iso ${press_converted} ${press_converted} ${Pdamp_converted} fix ensemble all npt temp 313.15 313.15 0.1 iso ${press_converted} ${press_converted} ${Pdamp_converted} fix ensemble all npt temp 313.15 313.15 0.1 iso 0 ${press_converted} ${Pdamp_converted} fix ensemble all npt temp 313.15 313.15 0.1 iso 0 0 ${Pdamp_converted} fix ensemble all npt temp 313.15 313.15 0.1 iso 0 0 1 # compute the time averages of pressure, temperature, and volume, respectively # ignore the first 5000 timesteps variable etotal_metal equal etotal/${_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 "313.15 - 0.2" variable T_up equal "313.15 + 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 = 7.61876 ghost atom cutoff = 7.61876 binsize = 3.80938, bins = 10 10 10 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 7.61876 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Per MPI rank memory allocation (min/avg/max) = 6.243 | 6.243 | 6.243 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 0 -17651.357 -17651.357 -17813.228 -17813.228 313.15 313.15 42404.282 42404.282 4077.3434 4077.3434 1000 -17475.774 -17475.774 -17644.768 -17644.768 326.92971 326.92971 43037.648 43037.648 -1965.4508 -1965.4508 Loop time of 115.504 on 1 procs for 1000 steps with 4000 atoms Performance: 0.748 ns/day, 32.085 hours/ns, 8.658 timesteps/s 38.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 114.92 | 114.92 | 114.92 | 0.0 | 99.49 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.073159 | 0.073159 | 0.073159 | 0.0 | 0.06 Output | 5.3167e-05 | 5.3167e-05 | 5.3167e-05 | 0.0 | 0.00 Modify | 0.42481 | 0.42481 | 0.42481 | 0.0 | 0.37 Other | | 0.09082 | | | 0.08 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 704000 ave 704000 max 704000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 704000 Ave neighs/atom = 176 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 0, Press = 0 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 6.243 | 6.243 | 6.243 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 1000 -17475.774 -17475.774 -17644.768 -17644.768 326.92971 326.92971 43037.648 43037.648 -1965.4508 -1965.4508 2000 -17490.495 -17490.495 -17647.115 -17647.115 302.99114 302.99114 42964.664 42964.664 380.49074 380.49074 Loop time of 116.444 on 1 procs for 1000 steps with 4000 atoms Performance: 0.742 ns/day, 32.345 hours/ns, 8.588 timesteps/s 38.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 115.72 | 115.72 | 115.72 | 0.0 | 99.38 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.13257 | 0.13257 | 0.13257 | 0.0 | 0.11 Output | 4.3869e-05 | 4.3869e-05 | 4.3869e-05 | 0.0 | 0.00 Modify | 0.50779 | 0.50779 | 0.50779 | 0.0 | 0.44 Other | | 0.08156 | | | 0.07 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 701926 ave 701926 max 701926 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 701926 Ave neighs/atom = 175.482 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 0, Press = 0 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 6.243 | 6.243 | 6.243 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 2000 -17490.495 -17490.495 -17647.115 -17647.115 302.99114 302.99114 42964.664 42964.664 380.49074 380.49074 3000 -17483.475 -17483.475 -17649.875 -17649.875 321.91179 321.91179 42972.893 42972.893 21.585862 21.585862 Loop time of 115.002 on 1 procs for 1000 steps with 4000 atoms Performance: 0.751 ns/day, 31.945 hours/ns, 8.696 timesteps/s 39.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 114.38 | 114.38 | 114.38 | 0.0 | 99.46 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.092749 | 0.092749 | 0.092749 | 0.0 | 0.08 Output | 4.4107e-05 | 4.4107e-05 | 4.4107e-05 | 0.0 | 0.00 Modify | 0.4479 | 0.4479 | 0.4479 | 0.0 | 0.39 Other | | 0.08161 | | | 0.07 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 702280 ave 702280 max 702280 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 702280 Ave neighs/atom = 175.57 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 0, Press = 0 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 6.243 | 6.243 | 6.243 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 3000 -17483.475 -17483.475 -17649.875 -17649.875 321.91179 321.91179 42972.893 42972.893 21.585862 21.585862 4000 -17485.485 -17485.485 -17645.927 -17645.927 310.38668 310.38668 42991.519 42991.519 -458.73483 -458.73483 Loop time of 112.16 on 1 procs for 1000 steps with 4000 atoms Performance: 0.770 ns/day, 31.155 hours/ns, 8.916 timesteps/s 39.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 111.64 | 111.64 | 111.64 | 0.0 | 99.53 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.12328 | 0.12328 | 0.12328 | 0.0 | 0.11 Output | 3.5048e-05 | 3.5048e-05 | 3.5048e-05 | 0.0 | 0.00 Modify | 0.33732 | 0.33732 | 0.33732 | 0.0 | 0.30 Other | | 0.06156 | | | 0.05 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 702462 ave 702462 max 702462 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 702462 Ave neighs/atom = 175.615 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 0, Press = 0 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 6.243 | 6.243 | 6.243 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 4000 -17485.485 -17485.485 -17645.927 -17645.927 310.38668 310.38668 42991.519 42991.519 -458.73483 -458.73483 5000 -17486.883 -17486.883 -17649.156 -17649.156 313.92798 313.92798 42953.918 42953.918 732.36365 732.36365 Loop time of 112.85 on 1 procs for 1000 steps with 4000 atoms Performance: 0.766 ns/day, 31.347 hours/ns, 8.861 timesteps/s 39.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 112.3 | 112.3 | 112.3 | 0.0 | 99.51 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.13284 | 0.13284 | 0.13284 | 0.0 | 0.12 Output | 3.3855e-05 | 3.3855e-05 | 3.3855e-05 | 0.0 | 0.00 Modify | 0.33672 | 0.33672 | 0.33672 | 0.0 | 0.30 Other | | 0.08151 | | | 0.07 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 702262 ave 702262 max 702262 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 702262 Ave neighs/atom = 175.565 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 313.420196856283, Press = 283.810243383501 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 6.243 | 6.243 | 6.243 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 5000 -17486.883 -17486.883 -17649.156 -17649.156 313.92798 313.92798 42953.918 42953.918 732.36365 732.36365 6000 -17482.326 -17482.326 -17642.922 -17642.922 310.68418 310.68418 42992.834 42992.834 -122.09174 -122.09174 Loop time of 112.334 on 1 procs for 1000 steps with 4000 atoms Performance: 0.769 ns/day, 31.204 hours/ns, 8.902 timesteps/s 39.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 111.73 | 111.73 | 111.73 | 0.0 | 99.46 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.19307 | 0.19307 | 0.19307 | 0.0 | 0.17 Output | 2.5988e-05 | 2.5988e-05 | 2.5988e-05 | 0.0 | 0.00 Modify | 0.35109 | 0.35109 | 0.35109 | 0.0 | 0.31 Other | | 0.0613 | | | 0.05 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 702584 ave 702584 max 702584 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 702584 Ave neighs/atom = 175.646 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 312.547969308077, Press = -34.8209852327851 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 6.243 | 6.243 | 6.243 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 6000 -17482.326 -17482.326 -17642.922 -17642.922 310.68418 310.68418 42992.834 42992.834 -122.09174 -122.09174 7000 -17488.623 -17488.623 -17647.53 -17647.53 307.41682 307.41682 43017.011 43017.011 -1687.1662 -1687.1662 Loop time of 115.294 on 1 procs for 1000 steps with 4000 atoms Performance: 0.749 ns/day, 32.026 hours/ns, 8.673 timesteps/s 39.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 114.81 | 114.81 | 114.81 | 0.0 | 99.58 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.13358 | 0.13358 | 0.13358 | 0.0 | 0.12 Output | 3.5048e-05 | 3.5048e-05 | 3.5048e-05 | 0.0 | 0.00 Modify | 0.30214 | 0.30214 | 0.30214 | 0.0 | 0.26 Other | | 0.05175 | | | 0.04 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 702292 ave 702292 max 702292 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 702292 Ave neighs/atom = 175.573 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 313.023245684104, Press = 31.7000845296598 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 6.243 | 6.243 | 6.243 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 7000 -17488.623 -17488.623 -17647.53 -17647.53 307.41682 307.41682 43017.011 43017.011 -1687.1662 -1687.1662 8000 -17483.594 -17483.594 -17646.11 -17646.11 314.39757 314.39757 42924.964 42924.964 2235.96 2235.96 Loop time of 110.98 on 1 procs for 1000 steps with 4000 atoms Performance: 0.779 ns/day, 30.828 hours/ns, 9.011 timesteps/s 40.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 110.32 | 110.32 | 110.32 | 0.0 | 99.41 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.15369 | 0.15369 | 0.15369 | 0.0 | 0.14 Output | 3.4094e-05 | 3.4094e-05 | 3.4094e-05 | 0.0 | 0.00 Modify | 0.46144 | 0.46144 | 0.46144 | 0.0 | 0.42 Other | | 0.04151 | | | 0.04 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 702238 ave 702238 max 702238 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 702238 Ave neighs/atom = 175.56 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 312.774099952156, Press = 8.63467594004392 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 6.243 | 6.243 | 6.243 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 8000 -17483.594 -17483.594 -17646.11 -17646.11 314.39757 314.39757 42924.964 42924.964 2235.96 2235.96 9000 -17484.768 -17484.768 -17645.462 -17645.462 310.87336 310.87336 42990.297 42990.297 -324.32707 -324.32707 Loop time of 107.499 on 1 procs for 1000 steps with 4000 atoms Performance: 0.804 ns/day, 29.861 hours/ns, 9.302 timesteps/s 41.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 106.83 | 106.83 | 106.83 | 0.0 | 99.38 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.13309 | 0.13309 | 0.13309 | 0.0 | 0.12 Output | 3.314e-05 | 3.314e-05 | 3.314e-05 | 0.0 | 0.00 Modify | 0.47198 | 0.47198 | 0.47198 | 0.0 | 0.44 Other | | 0.0619 | | | 0.06 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 702586 ave 702586 max 702586 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 702586 Ave neighs/atom = 175.647 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 313.4211326071, Press = -4.19907734432172 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 6.243 | 6.243 | 6.243 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 9000 -17484.768 -17484.768 -17645.462 -17645.462 310.87336 310.87336 42990.297 42990.297 -324.32707 -324.32707 10000 -17483.574 -17483.574 -17645.155 -17645.155 312.58928 312.58928 42989.148 42989.148 -189.8879 -189.8879 Loop time of 106.7 on 1 procs for 1000 steps with 4000 atoms Performance: 0.810 ns/day, 29.639 hours/ns, 9.372 timesteps/s 41.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 106.23 | 106.23 | 106.23 | 0.0 | 99.56 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.1057 | 0.1057 | 0.1057 | 0.0 | 0.10 Output | 5.1022e-05 | 5.1022e-05 | 5.1022e-05 | 0.0 | 0.00 Modify | 0.34174 | 0.34174 | 0.34174 | 0.0 | 0.32 Other | | 0.02153 | | | 0.02 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 702328 ave 702328 max 702328 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 702328 Ave neighs/atom = 175.582 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 313.404123879573, Press = 7.17081486032471 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 6.243 | 6.243 | 6.243 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 10000 -17483.574 -17483.574 -17645.155 -17645.155 312.58928 312.58928 42989.148 42989.148 -189.8879 -189.8879 11000 -17491.528 -17491.528 -17652.672 -17652.672 311.74343 311.74343 42937.711 42937.711 860.1361 860.1361 Loop time of 107.748 on 1 procs for 1000 steps with 4000 atoms Performance: 0.802 ns/day, 29.930 hours/ns, 9.281 timesteps/s 41.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 107.21 | 107.21 | 107.21 | 0.0 | 99.50 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.072751 | 0.072751 | 0.072751 | 0.0 | 0.07 Output | 2.6941e-05 | 2.6941e-05 | 2.6941e-05 | 0.0 | 0.00 Modify | 0.38708 | 0.38708 | 0.38708 | 0.0 | 0.36 Other | | 0.08157 | | | 0.08 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 702420 ave 702420 max 702420 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 702420 Ave neighs/atom = 175.605 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 313.361502387508, Press = 3.2894531857864 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 6.243 | 6.243 | 6.243 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 11000 -17491.528 -17491.528 -17652.672 -17652.672 311.74343 311.74343 42937.711 42937.711 860.1361 860.1361 12000 -17483.448 -17483.448 -17645.22 -17645.22 312.96001 312.96001 42989.176 42989.176 -223.77567 -223.77567 Loop time of 108.184 on 1 procs for 1000 steps with 4000 atoms Performance: 0.799 ns/day, 30.051 hours/ns, 9.244 timesteps/s 41.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 107.66 | 107.66 | 107.66 | 0.0 | 99.51 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.13321 | 0.13321 | 0.13321 | 0.0 | 0.12 Output | 3.5048e-05 | 3.5048e-05 | 3.5048e-05 | 0.0 | 0.00 Modify | 0.3719 | 0.3719 | 0.3719 | 0.0 | 0.34 Other | | 0.02163 | | | 0.02 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 702648 ave 702648 max 702648 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 702648 Ave neighs/atom = 175.662 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 313.134646510645, Press = -2.50718522626417 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 6.243 | 6.243 | 6.243 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 12000 -17483.448 -17483.448 -17645.22 -17645.22 312.96001 312.96001 42989.176 42989.176 -223.77567 -223.77567 13000 -17486.938 -17486.938 -17643.821 -17643.821 303.49958 303.49958 43000.847 43000.847 -624.86093 -624.86093 Loop time of 110.474 on 1 procs for 1000 steps with 4000 atoms Performance: 0.782 ns/day, 30.687 hours/ns, 9.052 timesteps/s 40.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 109.68 | 109.68 | 109.68 | 0.0 | 99.29 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.19358 | 0.19358 | 0.19358 | 0.0 | 0.18 Output | 3.4094e-05 | 3.4094e-05 | 3.4094e-05 | 0.0 | 0.00 Modify | 0.55645 | 0.55645 | 0.55645 | 0.0 | 0.50 Other | | 0.0395 | | | 0.04 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 702208 ave 702208 max 702208 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 702208 Ave neighs/atom = 175.552 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 313.206531719627, Press = 4.91334475171349 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 6.243 | 6.243 | 6.243 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 13000 -17486.938 -17486.938 -17643.821 -17643.821 303.49958 303.49958 43000.847 43000.847 -624.86093 -624.86093 14000 -17481.544 -17481.544 -17643.631 -17643.631 313.56661 313.56661 42919.241 42919.241 2760.779 2760.779 Loop time of 108.583 on 1 procs for 1000 steps with 4000 atoms Performance: 0.796 ns/day, 30.162 hours/ns, 9.210 timesteps/s 41.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 108.05 | 108.05 | 108.05 | 0.0 | 99.51 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.11299 | 0.11299 | 0.11299 | 0.0 | 0.10 Output | 3.2902e-05 | 3.2902e-05 | 3.2902e-05 | 0.0 | 0.00 Modify | 0.40273 | 0.40273 | 0.40273 | 0.0 | 0.37 Other | | 0.02133 | | | 0.02 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 702128 ave 702128 max 702128 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 702128 Ave neighs/atom = 175.532 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 313.228884503278, Press = 2.88855821930679 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 6.243 | 6.243 | 6.243 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 14000 -17481.544 -17481.544 -17643.631 -17643.631 313.56661 313.56661 42919.241 42919.241 2760.779 2760.779 15000 -17482.94 -17482.94 -17647.625 -17647.625 318.59441 318.59441 43016.065 43016.065 -1442.0986 -1442.0986 Loop time of 107.083 on 1 procs for 1000 steps with 4000 atoms Performance: 0.807 ns/day, 29.745 hours/ns, 9.339 timesteps/s 41.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 106.49 | 106.49 | 106.49 | 0.0 | 99.45 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0725 | 0.0725 | 0.0725 | 0.0 | 0.07 Output | 3.314e-05 | 3.314e-05 | 3.314e-05 | 0.0 | 0.00 Modify | 0.45804 | 0.45804 | 0.45804 | 0.0 | 0.43 Other | | 0.06147 | | | 0.06 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 702542 ave 702542 max 702542 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 702542 Ave neighs/atom = 175.636 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 313.183798349035, Press = -4.85651402753445 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 6.243 | 6.243 | 6.243 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 15000 -17482.94 -17482.94 -17647.625 -17647.625 318.59441 318.59441 43016.065 43016.065 -1442.0986 -1442.0986 16000 -17485.23 -17485.23 -17646.752 -17646.752 312.4747 312.4747 42988.075 42988.075 -428.62306 -428.62306 Loop time of 106.905 on 1 procs for 1000 steps with 4000 atoms Performance: 0.808 ns/day, 29.696 hours/ns, 9.354 timesteps/s 41.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 106.26 | 106.26 | 106.26 | 0.0 | 99.39 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.19273 | 0.19273 | 0.19273 | 0.0 | 0.18 Output | 3.4094e-05 | 3.4094e-05 | 3.4094e-05 | 0.0 | 0.00 Modify | 0.41462 | 0.41462 | 0.41462 | 0.0 | 0.39 Other | | 0.04182 | | | 0.04 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 702358 ave 702358 max 702358 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 702358 Ave neighs/atom = 175.589 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 313.333875277513, Press = 3.45219986268706 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 6.243 | 6.243 | 6.243 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 16000 -17485.23 -17485.23 -17646.752 -17646.752 312.4747 312.4747 42988.075 42988.075 -428.62306 -428.62306 17000 -17487.963 -17487.963 -17649.381 -17649.381 312.27393 312.27393 42964.665 42964.665 211.00592 211.00592 Loop time of 107.197 on 1 procs for 1000 steps with 4000 atoms Performance: 0.806 ns/day, 29.777 hours/ns, 9.329 timesteps/s 41.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 106.64 | 106.64 | 106.64 | 0.0 | 99.48 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.13308 | 0.13308 | 0.13308 | 0.0 | 0.12 Output | 3.2902e-05 | 3.2902e-05 | 3.2902e-05 | 0.0 | 0.00 Modify | 0.40098 | 0.40098 | 0.40098 | 0.0 | 0.37 Other | | 0.02159 | | | 0.02 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 702284 ave 702284 max 702284 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 702284 Ave neighs/atom = 175.571 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 313.320565218285, Press = 0.454433832829478 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 6.243 | 6.243 | 6.243 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 17000 -17487.963 -17487.963 -17649.381 -17649.381 312.27393 312.27393 42964.665 42964.665 211.00592 211.00592 18000 -17484.03 -17484.03 -17647.188 -17647.188 315.64022 315.64022 42985.772 42985.772 -284.22811 -284.22811 Loop time of 107.285 on 1 procs for 1000 steps with 4000 atoms Performance: 0.805 ns/day, 29.801 hours/ns, 9.321 timesteps/s 41.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 106.79 | 106.79 | 106.79 | 0.0 | 99.54 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.072883 | 0.072883 | 0.072883 | 0.0 | 0.07 Output | 2.718e-05 | 2.718e-05 | 2.718e-05 | 0.0 | 0.00 Modify | 0.38186 | 0.38186 | 0.38186 | 0.0 | 0.36 Other | | 0.04159 | | | 0.04 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 702478 ave 702478 max 702478 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 702478 Ave neighs/atom = 175.619 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 313.287137406808, Press = 1.4402284863444 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 6.243 | 6.243 | 6.243 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 18000 -17484.03 -17484.03 -17647.188 -17647.188 315.64022 315.64022 42985.772 42985.772 -284.22811 -284.22811 19000 -17490.798 -17490.798 -17650.191 -17650.191 308.35602 308.35602 42946.03 42946.03 875.89171 875.89171 Loop time of 107.074 on 1 procs for 1000 steps with 4000 atoms Performance: 0.807 ns/day, 29.743 hours/ns, 9.339 timesteps/s 41.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 106.64 | 106.64 | 106.64 | 0.0 | 99.59 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.092633 | 0.092633 | 0.092633 | 0.0 | 0.09 Output | 3.4094e-05 | 3.4094e-05 | 3.4094e-05 | 0.0 | 0.00 Modify | 0.30185 | 0.30185 | 0.30185 | 0.0 | 0.28 Other | | 0.04165 | | | 0.04 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 702318 ave 702318 max 702318 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 702318 Ave neighs/atom = 175.579 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 313.230659633479, Press = 0.715747462045524 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 6.243 | 6.243 | 6.243 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 19000 -17490.798 -17490.798 -17650.191 -17650.191 308.35602 308.35602 42946.03 42946.03 875.89171 875.89171 20000 -17484.943 -17484.943 -17644.049 -17644.049 307.80241 307.80241 43000.09 43000.09 -552.52941 -552.52941 Loop time of 106.996 on 1 procs for 1000 steps with 4000 atoms Performance: 0.808 ns/day, 29.721 hours/ns, 9.346 timesteps/s 41.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 106.35 | 106.35 | 106.35 | 0.0 | 99.40 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.17339 | 0.17339 | 0.17339 | 0.0 | 0.16 Output | 3.3855e-05 | 3.3855e-05 | 3.3855e-05 | 0.0 | 0.00 Modify | 0.37203 | 0.37203 | 0.37203 | 0.0 | 0.35 Other | | 0.1017 | | | 0.10 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 702712 ave 702712 max 702712 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 702712 Ave neighs/atom = 175.678 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 313.083164847785, Press = -1.27655794077952 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 6.243 | 6.243 | 6.243 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 20000 -17484.943 -17484.943 -17644.049 -17644.049 307.80241 307.80241 43000.09 43000.09 -552.52941 -552.52941 21000 -17489.059 -17489.059 -17649.877 -17649.877 311.11339 311.11339 42981.841 42981.841 -449.51498 -449.51498 Loop time of 106.507 on 1 procs for 1000 steps with 4000 atoms Performance: 0.811 ns/day, 29.585 hours/ns, 9.389 timesteps/s 41.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 106.01 | 106.01 | 106.01 | 0.0 | 99.53 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.13299 | 0.13299 | 0.13299 | 0.0 | 0.12 Output | 2.5988e-05 | 2.5988e-05 | 2.5988e-05 | 0.0 | 0.00 Modify | 0.32554 | 0.32554 | 0.32554 | 0.0 | 0.31 Other | | 0.04151 | | | 0.04 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 702422 ave 702422 max 702422 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 702422 Ave neighs/atom = 175.606 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 313.060062083237, Press = 4.75114489929542 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 6.243 | 6.243 | 6.243 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 21000 -17489.059 -17489.059 -17649.877 -17649.877 311.11339 311.11339 42981.841 42981.841 -449.51498 -449.51498 22000 -17483.631 -17483.631 -17646.19 -17646.19 314.47984 314.47984 42913.412 42913.412 2709.0473 2709.0473 Loop time of 105.003 on 1 procs for 1000 steps with 4000 atoms Performance: 0.823 ns/day, 29.168 hours/ns, 9.524 timesteps/s 42.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 104.37 | 104.37 | 104.37 | 0.0 | 99.40 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.16306 | 0.16306 | 0.16306 | 0.0 | 0.16 Output | 3.2187e-05 | 3.2187e-05 | 3.2187e-05 | 0.0 | 0.00 Modify | 0.38944 | 0.38944 | 0.38944 | 0.0 | 0.37 Other | | 0.08126 | | | 0.08 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 702564 ave 702564 max 702564 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 702564 Ave neighs/atom = 175.641 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 313.026757979409, Press = -0.816075740735232 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 6.243 | 6.243 | 6.243 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 22000 -17483.631 -17483.631 -17646.19 -17646.19 314.47984 314.47984 42913.412 42913.412 2709.0473 2709.0473 23000 -17490.115 -17490.115 -17649.495 -17649.495 308.33012 308.33012 42991.689 42991.689 -886.89164 -886.89164 Loop time of 107.221 on 1 procs for 1000 steps with 4000 atoms Performance: 0.806 ns/day, 29.784 hours/ns, 9.327 timesteps/s 41.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 106.79 | 106.79 | 106.79 | 0.0 | 99.60 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.10343 | 0.10343 | 0.10343 | 0.0 | 0.10 Output | 3.4094e-05 | 3.4094e-05 | 3.4094e-05 | 0.0 | 0.00 Modify | 0.26039 | 0.26039 | 0.26039 | 0.0 | 0.24 Other | | 0.06185 | | | 0.06 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 702748 ave 702748 max 702748 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 702748 Ave neighs/atom = 175.687 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 312.930811556, Press = -0.317344999151898 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 6.243 | 6.243 | 6.243 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 23000 -17490.115 -17490.115 -17649.495 -17649.495 308.33012 308.33012 42991.689 42991.689 -886.89164 -886.89164 24000 -17482.13 -17482.13 -17645.541 -17645.541 316.13033 316.13033 42993.593 42993.593 -393.93165 -393.93165 Loop time of 107.239 on 1 procs for 1000 steps with 4000 atoms Performance: 0.806 ns/day, 29.789 hours/ns, 9.325 timesteps/s 41.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 106.67 | 106.67 | 106.67 | 0.0 | 99.47 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.13254 | 0.13254 | 0.13254 | 0.0 | 0.12 Output | 2.718e-05 | 2.718e-05 | 2.718e-05 | 0.0 | 0.00 Modify | 0.37424 | 0.37424 | 0.37424 | 0.0 | 0.35 Other | | 0.06643 | | | 0.06 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 702320 ave 702320 max 702320 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 702320 Ave neighs/atom = 175.58 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 312.925605580766, Press = 1.44004682198242 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 6.243 | 6.243 | 6.243 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 24000 -17482.13 -17482.13 -17645.541 -17645.541 316.13033 316.13033 42993.593 42993.593 -393.93165 -393.93165 25000 -17485.533 -17485.533 -17647.37 -17647.37 313.08415 313.08415 42962.523 42962.523 627.51725 627.51725 Loop time of 108.219 on 1 procs for 1000 steps with 4000 atoms Performance: 0.798 ns/day, 30.061 hours/ns, 9.241 timesteps/s 41.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 107.61 | 107.61 | 107.61 | 0.0 | 99.44 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.11305 | 0.11305 | 0.11305 | 0.0 | 0.10 Output | 3.3855e-05 | 3.3855e-05 | 3.3855e-05 | 0.0 | 0.00 Modify | 0.43367 | 0.43367 | 0.43367 | 0.0 | 0.40 Other | | 0.0614 | | | 0.06 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 702304 ave 702304 max 702304 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 702304 Ave neighs/atom = 175.576 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 312.914894106419, Press = 0.795022408088983 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 6.243 | 6.243 | 6.243 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 25000 -17485.533 -17485.533 -17647.37 -17647.37 313.08415 313.08415 42962.523 42962.523 627.51725 627.51725 26000 -17484.435 -17484.435 -17646.913 -17646.913 314.32289 314.32289 42989.266 42989.266 -395.82648 -395.82648 Loop time of 105.389 on 1 procs for 1000 steps with 4000 atoms Performance: 0.820 ns/day, 29.275 hours/ns, 9.489 timesteps/s 42.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 104.75 | 104.75 | 104.75 | 0.0 | 99.39 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.14279 | 0.14279 | 0.14279 | 0.0 | 0.14 Output | 3.4809e-05 | 3.4809e-05 | 3.4809e-05 | 0.0 | 0.00 Modify | 0.43748 | 0.43748 | 0.43748 | 0.0 | 0.42 Other | | 0.06148 | | | 0.06 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 702584 ave 702584 max 702584 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 702584 Ave neighs/atom = 175.646 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 312.889090131163, Press = -0.214752169074276 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 6.243 | 6.243 | 6.243 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 26000 -17484.435 -17484.435 -17646.913 -17646.913 314.32289 314.32289 42989.266 42989.266 -395.82648 -395.82648 27000 -17493.996 -17493.996 -17652.081 -17652.081 305.82547 305.82547 42972.829 42972.829 -493.70667 -493.70667 Loop time of 112.905 on 1 procs for 1000 steps with 4000 atoms Performance: 0.765 ns/day, 31.362 hours/ns, 8.857 timesteps/s 39.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 112.32 | 112.32 | 112.32 | 0.0 | 99.48 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.15298 | 0.15298 | 0.15298 | 0.0 | 0.14 Output | 3.4094e-05 | 3.4094e-05 | 3.4094e-05 | 0.0 | 0.00 Modify | 0.34815 | 0.34815 | 0.34815 | 0.0 | 0.31 Other | | 0.08142 | | | 0.07 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 702232 ave 702232 max 702232 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 702232 Ave neighs/atom = 175.558 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 312.867932524467, Press = 0.825826444030627 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 6.243 | 6.243 | 6.243 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 27000 -17493.996 -17493.996 -17652.081 -17652.081 305.82547 305.82547 42972.829 42972.829 -493.70667 -493.70667 28000 -17485.485 -17485.485 -17646.192 -17646.192 310.89871 310.89871 42967.061 42967.061 498.23898 498.23898 Loop time of 117.525 on 1 procs for 1000 steps with 4000 atoms Performance: 0.735 ns/day, 32.646 hours/ns, 8.509 timesteps/s 37.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 116.88 | 116.88 | 116.88 | 0.0 | 99.45 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.27325 | 0.27325 | 0.27325 | 0.0 | 0.23 Output | 3.4094e-05 | 3.4094e-05 | 3.4094e-05 | 0.0 | 0.00 Modify | 0.30069 | 0.30069 | 0.30069 | 0.0 | 0.26 Other | | 0.07207 | | | 0.06 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 702392 ave 702392 max 702392 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 702392 Ave neighs/atom = 175.598 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 312.779305086196, Press = 0.485183953487834 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 6.243 | 6.243 | 6.243 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 28000 -17485.485 -17485.485 -17646.192 -17646.192 310.89871 310.89871 42967.061 42967.061 498.23898 498.23898 29000 -17488.398 -17488.398 -17647.799 -17647.799 308.37243 308.37243 42976.018 42976.018 -89.788398 -89.788398 Loop time of 112.611 on 1 procs for 1000 steps with 4000 atoms Performance: 0.767 ns/day, 31.281 hours/ns, 8.880 timesteps/s 39.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 112.14 | 112.14 | 112.14 | 0.0 | 99.58 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.13226 | 0.13226 | 0.13226 | 0.0 | 0.12 Output | 3.1948e-05 | 3.1948e-05 | 3.1948e-05 | 0.0 | 0.00 Modify | 0.3016 | 0.3016 | 0.3016 | 0.0 | 0.27 Other | | 0.04117 | | | 0.04 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 702322 ave 702322 max 702322 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 702322 Ave neighs/atom = 175.581 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 312.787310789937, Press = -0.109846631551662 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 6.243 | 6.243 | 6.243 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 29000 -17488.398 -17488.398 -17647.799 -17647.799 308.37243 308.37243 42976.018 42976.018 -89.788398 -89.788398 30000 -17488.574 -17488.574 -17651.313 -17651.313 314.82931 314.82931 42967.407 42967.407 -60.224206 -60.224206 Loop time of 124.679 on 1 procs for 1000 steps with 4000 atoms Performance: 0.693 ns/day, 34.633 hours/ns, 8.021 timesteps/s 35.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 124.12 | 124.12 | 124.12 | 0.0 | 99.55 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.22692 | 0.22692 | 0.22692 | 0.0 | 0.18 Output | 3.314e-05 | 3.314e-05 | 3.314e-05 | 0.0 | 0.00 Modify | 0.29102 | 0.29102 | 0.29102 | 0.0 | 0.23 Other | | 0.04132 | | | 0.03 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 702154 ave 702154 max 702154 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 702154 Ave neighs/atom = 175.538 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 312.71061860814, Press = 0.975430677545822 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 6.243 | 6.243 | 6.243 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 30000 -17488.574 -17488.574 -17651.313 -17651.313 314.82931 314.82931 42967.407 42967.407 -60.224206 -60.224206 31000 -17487.615 -17487.615 -17646.482 -17646.482 307.33797 307.33797 42954.912 42954.912 881.6378 881.6378 Loop time of 132.487 on 1 procs for 1000 steps with 4000 atoms Performance: 0.652 ns/day, 36.802 hours/ns, 7.548 timesteps/s 33.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 131.87 | 131.87 | 131.87 | 0.0 | 99.54 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.1117 | 0.1117 | 0.1117 | 0.0 | 0.08 Output | 3.2902e-05 | 3.2902e-05 | 3.2902e-05 | 0.0 | 0.00 Modify | 0.43958 | 0.43958 | 0.43958 | 0.0 | 0.33 Other | | 0.06122 | | | 0.05 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 702572 ave 702572 max 702572 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 702572 Ave neighs/atom = 175.643 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 312.759044316583, Press = -0.299647842989018 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 6.243 | 6.243 | 6.243 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 31000 -17487.615 -17487.615 -17646.482 -17646.482 307.33797 307.33797 42954.912 42954.912 881.6378 881.6378 32000 -17483.064 -17483.064 -17647.129 -17647.129 317.39487 317.39487 43004.448 43004.448 -1033.7627 -1033.7627 Loop time of 133.102 on 1 procs for 1000 steps with 4000 atoms Performance: 0.649 ns/day, 36.973 hours/ns, 7.513 timesteps/s 33.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 132.47 | 132.47 | 132.47 | 0.0 | 99.52 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.11255 | 0.11255 | 0.11255 | 0.0 | 0.08 Output | 2.6941e-05 | 2.6941e-05 | 2.6941e-05 | 0.0 | 0.00 Modify | 0.49954 | 0.49954 | 0.49954 | 0.0 | 0.38 Other | | 0.02148 | | | 0.02 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 702484 ave 702484 max 702484 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 702484 Ave neighs/atom = 175.621 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 312.80579231334, Press = -0.423532290826725 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 6.243 | 6.243 | 6.243 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 32000 -17483.064 -17483.064 -17647.129 -17647.129 317.39487 317.39487 43004.448 43004.448 -1033.7627 -1033.7627 33000 -17483.042 -17483.042 -17644.302 -17644.302 311.96831 311.96831 42987.602 42987.602 -53.819079 -53.819079 Loop time of 131.931 on 1 procs for 1000 steps with 4000 atoms Performance: 0.655 ns/day, 36.648 hours/ns, 7.580 timesteps/s 33.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 131.28 | 131.28 | 131.28 | 0.0 | 99.50 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.092222 | 0.092222 | 0.092222 | 0.0 | 0.07 Output | 3.314e-05 | 3.314e-05 | 3.314e-05 | 0.0 | 0.00 Modify | 0.54118 | 0.54118 | 0.54118 | 0.0 | 0.41 Other | | 0.02138 | | | 0.02 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 702218 ave 702218 max 702218 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 702218 Ave neighs/atom = 175.554 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 312.875134934568, Press = 1.82515411784151 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 6.243 | 6.243 | 6.243 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 33000 -17483.042 -17483.042 -17644.302 -17644.302 311.96831 311.96831 42987.602 42987.602 -53.819079 -53.819079 34000 -17488.048 -17488.048 -17649.718 -17649.718 312.76025 312.76025 42913.361 42913.361 2244.0521 2244.0521 Loop time of 129.3 on 1 procs for 1000 steps with 4000 atoms Performance: 0.668 ns/day, 35.917 hours/ns, 7.734 timesteps/s 34.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 128.66 | 128.66 | 128.66 | 0.0 | 99.50 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.21228 | 0.21228 | 0.21228 | 0.0 | 0.16 Output | 3.1948e-05 | 3.1948e-05 | 3.1948e-05 | 0.0 | 0.00 Modify | 0.38995 | 0.38995 | 0.38995 | 0.0 | 0.30 Other | | 0.04114 | | | 0.03 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 702314 ave 702314 max 702314 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 702314 Ave neighs/atom = 175.578 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 312.859721553423, Press = -0.767735265602777 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 6.243 | 6.243 | 6.243 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 34000 -17488.048 -17488.048 -17649.718 -17649.718 312.76025 312.76025 42913.361 42913.361 2244.0521 2244.0521 35000 -17485.113 -17485.113 -17646.061 -17646.061 311.36442 311.36442 43027.565 43027.565 -1910.6938 -1910.6938 Loop time of 127.308 on 1 procs for 1000 steps with 4000 atoms Performance: 0.679 ns/day, 35.363 hours/ns, 7.855 timesteps/s 34.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 126.68 | 126.68 | 126.68 | 0.0 | 99.50 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.1725 | 0.1725 | 0.1725 | 0.0 | 0.14 Output | 3.4094e-05 | 3.4094e-05 | 3.4094e-05 | 0.0 | 0.00 Modify | 0.4179 | 0.4179 | 0.4179 | 0.0 | 0.33 Other | | 0.0413 | | | 0.03 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 702718 ave 702718 max 702718 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 702718 Ave neighs/atom = 175.679 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 312.894741528181, Press = -0.66676206270209 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 6.243 | 6.243 | 6.243 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 35000 -17485.113 -17485.113 -17646.061 -17646.061 311.36442 311.36442 43027.565 43027.565 -1910.6938 -1910.6938 36000 -17486.095 -17486.095 -17647.842 -17647.842 312.91207 312.91207 42963.732 42963.732 524.58305 524.58305 Loop time of 123.854 on 1 procs for 1000 steps with 4000 atoms Performance: 0.698 ns/day, 34.404 hours/ns, 8.074 timesteps/s 35.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 123.28 | 123.28 | 123.28 | 0.0 | 99.54 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.13213 | 0.13213 | 0.13213 | 0.0 | 0.11 Output | 3.3855e-05 | 3.3855e-05 | 3.3855e-05 | 0.0 | 0.00 Modify | 0.36207 | 0.36207 | 0.36207 | 0.0 | 0.29 Other | | 0.08119 | | | 0.07 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 702104 ave 702104 max 702104 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 702104 Ave neighs/atom = 175.526 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 312.896199398513, Press = 1.63040758040439 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 6.243 | 6.243 | 6.243 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 36000 -17486.095 -17486.095 -17647.842 -17647.842 312.91207 312.91207 42963.732 42963.732 524.58305 524.58305 37000 -17482.234 -17482.234 -17647.526 -17647.526 319.76858 319.76858 42966.287 42966.287 443.88751 443.88751 Loop time of 118.869 on 1 procs for 1000 steps with 4000 atoms Performance: 0.727 ns/day, 33.019 hours/ns, 8.413 timesteps/s 37.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 118.21 | 118.21 | 118.21 | 0.0 | 99.45 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.11273 | 0.11273 | 0.11273 | 0.0 | 0.09 Output | 5.0783e-05 | 5.0783e-05 | 5.0783e-05 | 0.0 | 0.00 Modify | 0.44162 | 0.44162 | 0.44162 | 0.0 | 0.37 Other | | 0.1013 | | | 0.09 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 702540 ave 702540 max 702540 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 702540 Ave neighs/atom = 175.635 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 312.907378876906, Press = -1.25564739141873 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 6.243 | 6.243 | 6.243 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 37000 -17482.234 -17482.234 -17647.526 -17647.526 319.76858 319.76858 42966.287 42966.287 443.88751 443.88751 38000 -17485.855 -17485.855 -17647.133 -17647.133 312.00408 312.00408 43011.275 43011.275 -1354.6926 -1354.6926 Loop time of 119.339 on 1 procs for 1000 steps with 4000 atoms Performance: 0.724 ns/day, 33.150 hours/ns, 8.379 timesteps/s 37.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 118.69 | 118.69 | 118.69 | 0.0 | 99.46 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.19644 | 0.19644 | 0.19644 | 0.0 | 0.16 Output | 2.5988e-05 | 2.5988e-05 | 2.5988e-05 | 0.0 | 0.00 Modify | 0.41186 | 0.41186 | 0.41186 | 0.0 | 0.35 Other | | 0.04111 | | | 0.03 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 702352 ave 702352 max 702352 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 702352 Ave neighs/atom = 175.588 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 312.943197405592, Press = 0.803982872490581 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 6.243 | 6.243 | 6.243 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 38000 -17485.855 -17485.855 -17647.133 -17647.133 312.00408 312.00408 43011.275 43011.275 -1354.6926 -1354.6926 39000 -17482.431 -17482.431 -17646.02 -17646.02 316.47545 316.47545 42937.522 42937.522 1748.781 1748.781 Loop time of 117.216 on 1 procs for 1000 steps with 4000 atoms Performance: 0.737 ns/day, 32.560 hours/ns, 8.531 timesteps/s 37.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 116.44 | 116.44 | 116.44 | 0.0 | 99.34 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.11562 | 0.11562 | 0.11562 | 0.0 | 0.10 Output | 3.4094e-05 | 3.4094e-05 | 3.4094e-05 | 0.0 | 0.00 Modify | 0.56238 | 0.56238 | 0.56238 | 0.0 | 0.48 Other | | 0.1014 | | | 0.09 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 702020 ave 702020 max 702020 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 702020 Ave neighs/atom = 175.505 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 312.993547228349, Press = 1.22080605023639 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 6.243 | 6.243 | 6.243 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 39000 -17482.431 -17482.431 -17646.02 -17646.02 316.47545 316.47545 42937.522 42937.522 1748.781 1748.781 40000 -17488.938 -17488.938 -17649.456 -17649.456 310.53329 310.53329 42972.537 42972.537 -85.90845 -85.90845 Loop time of 116.412 on 1 procs for 1000 steps with 4000 atoms Performance: 0.742 ns/day, 32.337 hours/ns, 8.590 timesteps/s 37.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 115.83 | 115.83 | 115.83 | 0.0 | 99.50 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.10208 | 0.10208 | 0.10208 | 0.0 | 0.09 Output | 3.3855e-05 | 3.3855e-05 | 3.3855e-05 | 0.0 | 0.00 Modify | 0.42066 | 0.42066 | 0.42066 | 0.0 | 0.36 Other | | 0.06119 | | | 0.05 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 702622 ave 702622 max 702622 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 702622 Ave neighs/atom = 175.655 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 312.962516349674, Press = -1.65418564209039 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 6.243 | 6.243 | 6.243 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 40000 -17488.938 -17488.938 -17649.456 -17649.456 310.53329 310.53329 42972.537 42972.537 -85.90845 -85.90845 41000 -17479.192 -17479.192 -17647.038 -17647.038 324.70924 324.70924 43027.348 43027.348 -1809.0701 -1809.0701 Loop time of 115.488 on 1 procs for 1000 steps with 4000 atoms Performance: 0.748 ns/day, 32.080 hours/ns, 8.659 timesteps/s 38.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 114.88 | 114.88 | 114.88 | 0.0 | 99.48 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.11228 | 0.11228 | 0.11228 | 0.0 | 0.10 Output | 2.5988e-05 | 2.5988e-05 | 2.5988e-05 | 0.0 | 0.00 Modify | 0.41012 | 0.41012 | 0.41012 | 0.0 | 0.36 Other | | 0.08135 | | | 0.07 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 702458 ave 702458 max 702458 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 702458 Ave neighs/atom = 175.614 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 313.006702401918, Press = 0.852769690579954 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 6.243 | 6.243 | 6.243 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 41000 -17479.192 -17479.192 -17647.038 -17647.038 324.70924 324.70924 43027.348 43027.348 -1809.0701 -1809.0701 42000 -17484.991 -17484.991 -17648.42 -17648.42 316.1638 316.1638 42956.733 42956.733 729.64496 729.64496 Loop time of 110.63 on 1 procs for 1000 steps with 4000 atoms Performance: 0.781 ns/day, 30.731 hours/ns, 9.039 timesteps/s 40.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 110.08 | 110.08 | 110.08 | 0.0 | 99.50 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.13066 | 0.13066 | 0.13066 | 0.0 | 0.12 Output | 2.5988e-05 | 2.5988e-05 | 2.5988e-05 | 0.0 | 0.00 Modify | 0.34158 | 0.34158 | 0.34158 | 0.0 | 0.31 Other | | 0.08151 | | | 0.07 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 702158 ave 702158 max 702158 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 702158 Ave neighs/atom = 175.54 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 313.031717204623, Press = 0.559726879662851 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 6.243 | 6.243 | 6.243 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 42000 -17484.991 -17484.991 -17648.42 -17648.42 316.1638 316.1638 42956.733 42956.733 729.64496 729.64496 43000 -17488.339 -17488.339 -17650.65 -17650.65 314.00136 314.00136 42984.661 42984.661 -640.44355 -640.44355 Loop time of 106.916 on 1 procs for 1000 steps with 4000 atoms Performance: 0.808 ns/day, 29.699 hours/ns, 9.353 timesteps/s 41.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 106.31 | 106.31 | 106.31 | 0.0 | 99.43 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.20306 | 0.20306 | 0.20306 | 0.0 | 0.19 Output | 3.4094e-05 | 3.4094e-05 | 3.4094e-05 | 0.0 | 0.00 Modify | 0.38118 | 0.38118 | 0.38118 | 0.0 | 0.36 Other | | 0.02151 | | | 0.02 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 702536 ave 702536 max 702536 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 702536 Ave neighs/atom = 175.634 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 313.036240452415, Press = -0.519942445309679 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 6.243 | 6.243 | 6.243 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 43000 -17488.339 -17488.339 -17650.65 -17650.65 314.00136 314.00136 42984.661 42984.661 -640.44355 -640.44355 44000 -17485.552 -17485.552 -17644.728 -17644.728 307.93586 307.93586 42981.126 42981.126 92.146384 92.146384 Loop time of 103.26 on 1 procs for 1000 steps with 4000 atoms Performance: 0.837 ns/day, 28.683 hours/ns, 9.684 timesteps/s 43.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 102.6 | 102.6 | 102.6 | 0.0 | 99.36 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.15307 | 0.15307 | 0.15307 | 0.0 | 0.15 Output | 4.9829e-05 | 4.9829e-05 | 4.9829e-05 | 0.0 | 0.00 Modify | 0.45173 | 0.45173 | 0.45173 | 0.0 | 0.44 Other | | 0.05335 | | | 0.05 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 702470 ave 702470 max 702470 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 702470 Ave neighs/atom = 175.618 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 313.018002920571, Press = 0.807799597893936 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 6.243 | 6.243 | 6.243 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 44000 -17485.552 -17485.552 -17644.728 -17644.728 307.93586 307.93586 42981.126 42981.126 92.146384 92.146384 45000 -17483.705 -17483.705 -17649.079 -17649.079 319.92688 319.92688 42945.007 42945.007 1173.7179 1173.7179 Loop time of 108.996 on 1 procs for 1000 steps with 4000 atoms Performance: 0.793 ns/day, 30.277 hours/ns, 9.175 timesteps/s 43.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 108.43 | 108.43 | 108.43 | 0.0 | 99.48 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.13451 | 0.13451 | 0.13451 | 0.0 | 0.12 Output | 3.4094e-05 | 3.4094e-05 | 3.4094e-05 | 0.0 | 0.00 Modify | 0.40889 | 0.40889 | 0.40889 | 0.0 | 0.38 Other | | 0.02176 | | | 0.02 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 702346 ave 702346 max 702346 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 702346 Ave neighs/atom = 175.587 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 313.012997259475, Press = -0.353778474161794 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 6.243 | 6.243 | 6.243 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 45000 -17483.705 -17483.705 -17649.079 -17649.079 319.92688 319.92688 42945.007 42945.007 1173.7179 1173.7179 46000 -17485.215 -17485.215 -17649.7 -17649.7 318.20913 318.20913 43040.428 43040.428 -2775.3965 -2775.3965 Loop time of 108.988 on 1 procs for 1000 steps with 4000 atoms Performance: 0.793 ns/day, 30.275 hours/ns, 9.175 timesteps/s 43.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 108.31 | 108.31 | 108.31 | 0.0 | 99.38 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.11579 | 0.11579 | 0.11579 | 0.0 | 0.11 Output | 3.0994e-05 | 3.0994e-05 | 3.0994e-05 | 0.0 | 0.00 Modify | 0.43977 | 0.43977 | 0.43977 | 0.0 | 0.40 Other | | 0.1232 | | | 0.11 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 702620 ave 702620 max 702620 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 702620 Ave neighs/atom = 175.655 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 313.015907579808, Press = -1.5719706433961 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 6.243 | 6.243 | 6.243 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 46000 -17485.215 -17485.215 -17649.7 -17649.7 318.20913 318.20913 43040.428 43040.428 -2775.3965 -2775.3965 47000 -17485.011 -17485.011 -17647.28 -17647.28 313.92158 313.92158 42989.415 42989.415 -465.94666 -465.94666 Loop time of 109.395 on 1 procs for 1000 steps with 4000 atoms Performance: 0.790 ns/day, 30.387 hours/ns, 9.141 timesteps/s 43.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 108.75 | 108.75 | 108.75 | 0.0 | 99.41 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.079941 | 0.079941 | 0.079941 | 0.0 | 0.07 Output | 3.8862e-05 | 3.8862e-05 | 3.8862e-05 | 0.0 | 0.00 Modify | 0.45906 | 0.45906 | 0.45906 | 0.0 | 0.42 Other | | 0.1097 | | | 0.10 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 702102 ave 702102 max 702102 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 702102 Ave neighs/atom = 175.525 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 313.074469502134, Press = 1.43424972689465 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 6.243 | 6.243 | 6.243 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 47000 -17485.011 -17485.011 -17647.28 -17647.28 313.92158 313.92158 42989.415 42989.415 -465.94666 -465.94666 48000 -17482.223 -17482.223 -17646.099 -17646.099 317.02882 317.02882 42953.782 42953.782 1144.6059 1144.6059 Loop time of 103.912 on 1 procs for 1000 steps with 4000 atoms Performance: 0.831 ns/day, 28.864 hours/ns, 9.624 timesteps/s 45.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 103.36 | 103.36 | 103.36 | 0.0 | 99.47 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.11646 | 0.11646 | 0.11646 | 0.0 | 0.11 Output | 3.5048e-05 | 3.5048e-05 | 3.5048e-05 | 0.0 | 0.00 Modify | 0.37546 | 0.37546 | 0.37546 | 0.0 | 0.36 Other | | 0.06321 | | | 0.06 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 702260 ave 702260 max 702260 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 702260 Ave neighs/atom = 175.565 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${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_T313.15.out" else "print 'not_converged' file output/vol_T313.15.out" print '${V}' file output/vol_T313.15.out 42977.3712033078 print "LAMMPS calculation completed" LAMMPS calculation completed quit 0