# 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 ${neigh_skin} bin neighbor 2 bin # create a supercell with cubic lattice (fcc, bcc, sc, or diamond) # using 10*10*10 conventional (orthogonal) unit cells variable latticeconst_converted equal 4.032988503575325*${_u_distance} variable latticeconst_converted equal 4.032988503575325*1 lattice fcc ${latticeconst_converted} lattice fcc 4.03298850357533 Lattice spacing in x,y,z = 4.03299 4.03299 4.03299 region simbox block 0 10 0 10 0 10 units lattice create_box 1 simbox Created orthogonal box = (0 0 0) to (40.3299 40.3299 40.3299) 1 by 1 by 1 MPI processor grid create_atoms 1 box Created 4000 atoms create_atoms CPU = 0.000494003 secs variable mass_converted equal 26.981538*${_u_mass} variable mass_converted equal 26.981538*1 # specify which KIM Model to use pair_style kim Morse_Shifted_GirifalcoWeizer_1959HighCutoff_Al__MO_140175748626_002 WARNING: KIM Model does not provide `partialParticleVirial'; virial per atom will be zero (src/KIM/pair_kim.cpp:1089) pair_coeff * * Al mass 1 ${mass_converted} mass 1 26.981538 # initial volume variable v equal vol # assign formula variable V0 equal ${v} # evaluate initial value variable V0 equal 65596.5429674878 variable V0_metal equal ${V0}/(${_u_distance}*${_u_distance}*${_u_distance}) variable V0_metal equal 65596.5429674878/(${_u_distance}*${_u_distance}*${_u_distance}) variable V0_metal equal 65596.5429674878/(1*${_u_distance}*${_u_distance}) variable V0_metal equal 65596.5429674878/(1*1*${_u_distance}) variable V0_metal equal 65596.5429674878/(1*1*1) variable V0_metal_times1000 equal ${V0_metal}*1000 variable V0_metal_times1000 equal 65596.5429674878*1000 print "Initial system volume: ${V0_metal} Angstroms^3" Initial system volume: 65596.5429674878 Angstroms^3 # set the time step to 0.001 picoseconds variable timestep_converted equal 0.001*${_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 = 13.7567 ghost atom cutoff = 13.7567 binsize = 6.87835, bins = 6 6 6 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 13.7567 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Per MPI rank memory allocation (min/avg/max) = 16.55 | 16.55 | 16.55 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 0 -11531.791 -11531.791 -11693.662 -11693.662 313.15 313.15 65596.543 65596.543 2635.7513 2635.7513 1000 -11358.201 -11358.201 -11526.079 -11526.079 324.77049 324.77049 66551.904 66551.904 -1012.9138 -1012.9138 Loop time of 129.44 on 1 procs for 1000 steps with 4000 atoms Performance: 0.667 ns/day, 35.955 hours/ns, 7.726 timesteps/s 40.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 128.77 | 128.77 | 128.77 | 0.0 | 99.48 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.21789 | 0.21789 | 0.21789 | 0.0 | 0.17 Output | 3.314e-05 | 3.314e-05 | 3.314e-05 | 0.0 | 0.00 Modify | 0.39656 | 0.39656 | 0.39656 | 0.0 | 0.31 Other | | 0.0583 | | | 0.05 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 13969 ave 13969 max 13969 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 2.696e+06 ave 2.696e+06 max 2.696e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 2696000 Ave neighs/atom = 674 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 = ${P}" flag: Temp = 0, Press = 0 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 16.55 | 16.55 | 16.55 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 1000 -11358.201 -11358.201 -11526.079 -11526.079 324.77049 324.77049 66551.904 66551.904 -1012.9138 -1012.9138 2000 -11368.931 -11368.931 -11527.913 -11527.913 307.56286 307.56286 66443.839 66443.839 -41.746037 -41.746037 Loop time of 131.726 on 1 procs for 1000 steps with 4000 atoms Performance: 0.656 ns/day, 36.591 hours/ns, 7.592 timesteps/s 39.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 131 | 131 | 131 | 0.0 | 99.45 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.253 | 0.253 | 0.253 | 0.0 | 0.19 Output | 4.3154e-05 | 4.3154e-05 | 4.3154e-05 | 0.0 | 0.00 Modify | 0.42469 | 0.42469 | 0.42469 | 0.0 | 0.32 Other | | 0.04371 | | | 0.03 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 13969 ave 13969 max 13969 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 2.60775e+06 ave 2.60775e+06 max 2.60775e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 2607754 Ave neighs/atom = 651.938 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 0, Press = 0 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 16.55 | 16.55 | 16.55 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 2000 -11368.931 -11368.931 -11527.913 -11527.913 307.56286 307.56286 66443.839 66443.839 -41.746037 -41.746037 3000 -11367.621 -11367.621 -11525.491 -11525.491 305.41013 305.41013 66406.956 66406.956 441.06724 441.06724 Loop time of 134.851 on 1 procs for 1000 steps with 4000 atoms Performance: 0.641 ns/day, 37.458 hours/ns, 7.416 timesteps/s 38.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 134.19 | 134.19 | 134.19 | 0.0 | 99.51 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.2027 | 0.2027 | 0.2027 | 0.0 | 0.15 Output | 3.6001e-05 | 3.6001e-05 | 3.6001e-05 | 0.0 | 0.00 Modify | 0.41477 | 0.41477 | 0.41477 | 0.0 | 0.31 Other | | 0.04387 | | | 0.03 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 13969 ave 13969 max 13969 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 2.61231e+06 ave 2.61231e+06 max 2.61231e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 2612314 Ave neighs/atom = 653.078 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 0, Press = 0 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 16.55 | 16.55 | 16.55 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 3000 -11367.621 -11367.621 -11525.491 -11525.491 305.41013 305.41013 66406.956 66406.956 441.06724 441.06724 4000 -11363.903 -11363.903 -11528.92 -11528.92 319.2374 319.2374 66490.471 66490.471 -483.81774 -483.81774 Loop time of 145.338 on 1 procs for 1000 steps with 4000 atoms Performance: 0.594 ns/day, 40.372 hours/ns, 6.881 timesteps/s 36.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 144.68 | 144.68 | 144.68 | 0.0 | 99.55 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.20324 | 0.20324 | 0.20324 | 0.0 | 0.14 Output | 4.7922e-05 | 4.7922e-05 | 4.7922e-05 | 0.0 | 0.00 Modify | 0.41417 | 0.41417 | 0.41417 | 0.0 | 0.28 Other | | 0.04365 | | | 0.03 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 13969 ave 13969 max 13969 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 2.61307e+06 ave 2.61307e+06 max 2.61307e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 2613068 Ave neighs/atom = 653.267 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 0, Press = 0 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 16.55 | 16.55 | 16.55 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 4000 -11363.903 -11363.903 -11528.92 -11528.92 319.2374 319.2374 66490.471 66490.471 -483.81774 -483.81774 5000 -11369.661 -11369.661 -11530.114 -11530.114 310.40769 310.40769 66401.891 66401.891 360.21648 360.21648 Loop time of 156.619 on 1 procs for 1000 steps with 4000 atoms Performance: 0.552 ns/day, 43.505 hours/ns, 6.385 timesteps/s 33.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 155.9 | 155.9 | 155.9 | 0.0 | 99.54 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.24327 | 0.24327 | 0.24327 | 0.0 | 0.16 Output | 5.1022e-05 | 5.1022e-05 | 5.1022e-05 | 0.0 | 0.00 Modify | 0.41584 | 0.41584 | 0.41584 | 0.0 | 0.27 Other | | 0.06434 | | | 0.04 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 13969 ave 13969 max 13969 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 2.61058e+06 ave 2.61058e+06 max 2.61058e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 2610584 Ave neighs/atom = 652.646 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 309.947916771457, Press = 490.711335259054 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 16.55 | 16.55 | 16.55 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 5000 -11369.661 -11369.661 -11530.114 -11530.114 310.40769 310.40769 66401.891 66401.891 360.21648 360.21648 6000 -11363.832 -11363.832 -11526.222 -11526.222 314.15466 314.15466 66411.411 66411.411 434.99293 434.99293 Loop time of 153.094 on 1 procs for 1000 steps with 4000 atoms Performance: 0.564 ns/day, 42.526 hours/ns, 6.532 timesteps/s 34.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 152.53 | 152.53 | 152.53 | 0.0 | 99.63 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.18349 | 0.18349 | 0.18349 | 0.0 | 0.12 Output | 3.4094e-05 | 3.4094e-05 | 3.4094e-05 | 0.0 | 0.00 Modify | 0.33938 | 0.33938 | 0.33938 | 0.0 | 0.22 Other | | 0.04372 | | | 0.03 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 13969 ave 13969 max 13969 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 2.6139e+06 ave 2.6139e+06 max 2.6139e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 2613904 Ave neighs/atom = 653.476 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 313.170667262063, Press = -15.9814005747438 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 16.55 | 16.55 | 16.55 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 6000 -11363.832 -11363.832 -11526.222 -11526.222 314.15466 314.15466 66411.411 66411.411 434.99293 434.99293 7000 -11368.293 -11368.293 -11529.902 -11529.902 312.64202 312.64202 66563.369 66563.369 -1425.4643 -1425.4643 Loop time of 149.171 on 1 procs for 1000 steps with 4000 atoms Performance: 0.579 ns/day, 41.436 hours/ns, 6.704 timesteps/s 35.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 148.25 | 148.25 | 148.25 | 0.0 | 99.38 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.22366 | 0.22366 | 0.22366 | 0.0 | 0.15 Output | 2.6941e-05 | 2.6941e-05 | 2.6941e-05 | 0.0 | 0.00 Modify | 0.61056 | 0.61056 | 0.61056 | 0.0 | 0.41 Other | | 0.084 | | | 0.06 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 13969 ave 13969 max 13969 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 2.61318e+06 ave 2.61318e+06 max 2.61318e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 2613178 Ave neighs/atom = 653.294 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 312.879589011505, Press = 19.2939657248883 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 16.55 | 16.55 | 16.55 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 7000 -11368.293 -11368.293 -11529.902 -11529.902 312.64202 312.64202 66563.369 66563.369 -1425.4643 -1425.4643 8000 -11366.142 -11366.142 -11529.357 -11529.357 315.75006 315.75006 66383.8 66383.8 634.44084 634.44084 Loop time of 143.105 on 1 procs for 1000 steps with 4000 atoms Performance: 0.604 ns/day, 39.752 hours/ns, 6.988 timesteps/s 36.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 142.37 | 142.37 | 142.37 | 0.0 | 99.48 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.23426 | 0.23426 | 0.23426 | 0.0 | 0.16 Output | 3.2902e-05 | 3.2902e-05 | 3.2902e-05 | 0.0 | 0.00 Modify | 0.45981 | 0.45981 | 0.45981 | 0.0 | 0.32 Other | | 0.04383 | | | 0.03 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 13969 ave 13969 max 13969 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 2.60737e+06 ave 2.60737e+06 max 2.60737e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 2607368 Ave neighs/atom = 651.842 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 312.88552520009, Press = 13.2603877757214 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 16.55 | 16.55 | 16.55 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 8000 -11366.142 -11366.142 -11529.357 -11529.357 315.75006 315.75006 66383.8 66383.8 634.44084 634.44084 9000 -11369.418 -11369.418 -11530.558 -11530.558 311.73713 311.73713 66453.658 66453.658 -211.39479 -211.39479 Loop time of 122.31 on 1 procs for 1000 steps with 4000 atoms Performance: 0.706 ns/day, 33.975 hours/ns, 8.176 timesteps/s 42.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 121.72 | 121.72 | 121.72 | 0.0 | 99.52 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.22362 | 0.22362 | 0.22362 | 0.0 | 0.18 Output | 3.2902e-05 | 3.2902e-05 | 3.2902e-05 | 0.0 | 0.00 Modify | 0.29939 | 0.29939 | 0.29939 | 0.0 | 0.24 Other | | 0.06398 | | | 0.05 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 13969 ave 13969 max 13969 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 2.61533e+06 ave 2.61533e+06 max 2.61533e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 2615326 Ave neighs/atom = 653.832 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 312.448399439558, Press = 3.20666536754323 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 16.55 | 16.55 | 16.55 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 9000 -11369.418 -11369.418 -11530.558 -11530.558 311.73713 311.73713 66453.658 66453.658 -211.39479 -211.39479 10000 -11364.269 -11364.269 -11526.243 -11526.243 313.34995 313.34995 66470.302 66470.302 -216.53039 -216.53039 Loop time of 104.743 on 1 procs for 1000 steps with 4000 atoms Performance: 0.825 ns/day, 29.095 hours/ns, 9.547 timesteps/s 50.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 104.15 | 104.15 | 104.15 | 0.0 | 99.43 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.19318 | 0.19318 | 0.19318 | 0.0 | 0.18 Output | 3.2902e-05 | 3.2902e-05 | 3.2902e-05 | 0.0 | 0.00 Modify | 0.38043 | 0.38043 | 0.38043 | 0.0 | 0.36 Other | | 0.02383 | | | 0.02 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 13969 ave 13969 max 13969 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 2.61214e+06 ave 2.61214e+06 max 2.61214e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 2612136 Ave neighs/atom = 653.034 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 312.303223483811, Press = 7.29346011105602 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 16.55 | 16.55 | 16.55 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 10000 -11364.269 -11364.269 -11526.243 -11526.243 313.34995 313.34995 66470.302 66470.302 -216.53039 -216.53039 11000 -11369.041 -11369.041 -11529.394 -11529.394 310.21456 310.21456 66392.6 66392.6 518.08736 518.08736 Loop time of 111.563 on 1 procs for 1000 steps with 4000 atoms Performance: 0.774 ns/day, 30.990 hours/ns, 8.964 timesteps/s 46.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 110.96 | 110.96 | 110.96 | 0.0 | 99.46 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.18307 | 0.18307 | 0.18307 | 0.0 | 0.16 Output | 2.718e-05 | 2.718e-05 | 2.718e-05 | 0.0 | 0.00 Modify | 0.37901 | 0.37901 | 0.37901 | 0.0 | 0.34 Other | | 0.04394 | | | 0.04 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 13969 ave 13969 max 13969 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 2.61167e+06 ave 2.61167e+06 max 2.61167e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 2611666 Ave neighs/atom = 652.917 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 312.331545676248, Press = 3.92097170830942 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 16.55 | 16.55 | 16.55 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 11000 -11369.041 -11369.041 -11529.394 -11529.394 310.21456 310.21456 66392.6 66392.6 518.08736 518.08736 12000 -11363.886 -11363.886 -11530.337 -11530.337 322.01193 322.01193 66508.82 66508.82 -737.46266 -737.46266 Loop time of 116.566 on 1 procs for 1000 steps with 4000 atoms Performance: 0.741 ns/day, 32.379 hours/ns, 8.579 timesteps/s 44.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 115.93 | 115.93 | 115.93 | 0.0 | 99.45 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.16328 | 0.16328 | 0.16328 | 0.0 | 0.14 Output | 2.5988e-05 | 2.5988e-05 | 2.5988e-05 | 0.0 | 0.00 Modify | 0.43071 | 0.43071 | 0.43071 | 0.0 | 0.37 Other | | 0.04397 | | | 0.04 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 13969 ave 13969 max 13969 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 2.61514e+06 ave 2.61514e+06 max 2.61514e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 2615144 Ave neighs/atom = 653.786 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 312.229977723263, Press = 0.0573277366784969 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 16.55 | 16.55 | 16.55 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 12000 -11363.886 -11363.886 -11530.337 -11530.337 322.01193 322.01193 66508.82 66508.82 -737.46266 -737.46266 13000 -11371.26 -11371.26 -11530.481 -11530.481 308.02345 308.02345 66442.345 66442.345 -109.8576 -109.8576 Loop time of 121.865 on 1 procs for 1000 steps with 4000 atoms Performance: 0.709 ns/day, 33.851 hours/ns, 8.206 timesteps/s 42.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 121.27 | 121.27 | 121.27 | 0.0 | 99.51 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.22381 | 0.22381 | 0.22381 | 0.0 | 0.18 Output | 3.3855e-05 | 3.3855e-05 | 3.3855e-05 | 0.0 | 0.00 Modify | 0.30377 | 0.30377 | 0.30377 | 0.0 | 0.25 Other | | 0.06644 | | | 0.05 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 13969 ave 13969 max 13969 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 2.6099e+06 ave 2.6099e+06 max 2.6099e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 2609900 Ave neighs/atom = 652.475 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 312.188987223355, Press = 8.06599416680956 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 16.55 | 16.55 | 16.55 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 13000 -11371.26 -11371.26 -11530.481 -11530.481 308.02345 308.02345 66442.345 66442.345 -109.8576 -109.8576 14000 -11364.052 -11364.052 -11523.763 -11523.763 308.9709 308.9709 66356.842 66356.842 1138.3134 1138.3134 Loop time of 120.79 on 1 procs for 1000 steps with 4000 atoms Performance: 0.715 ns/day, 33.553 hours/ns, 8.279 timesteps/s 43.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 120.2 | 120.2 | 120.2 | 0.0 | 99.51 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.20491 | 0.20491 | 0.20491 | 0.0 | 0.17 Output | 3.4094e-05 | 3.4094e-05 | 3.4094e-05 | 0.0 | 0.00 Modify | 0.33901 | 0.33901 | 0.33901 | 0.0 | 0.28 Other | | 0.04423 | | | 0.04 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 13969 ave 13969 max 13969 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 2.61343e+06 ave 2.61343e+06 max 2.61343e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 2613432 Ave neighs/atom = 653.358 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 312.271932528082, Press = 0.668646696102986 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 16.55 | 16.55 | 16.55 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 14000 -11364.052 -11364.052 -11523.763 -11523.763 308.9709 308.9709 66356.842 66356.842 1138.3134 1138.3134 15000 -11367.066 -11367.066 -11528.521 -11528.521 312.34461 312.34461 66501.244 66501.244 -650.63532 -650.63532 Loop time of 122.644 on 1 procs for 1000 steps with 4000 atoms Performance: 0.704 ns/day, 34.068 hours/ns, 8.154 timesteps/s 42.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 122.08 | 122.08 | 122.08 | 0.0 | 99.54 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.16425 | 0.16425 | 0.16425 | 0.0 | 0.13 Output | 3.5048e-05 | 3.5048e-05 | 3.5048e-05 | 0.0 | 0.00 Modify | 0.34151 | 0.34151 | 0.34151 | 0.0 | 0.28 Other | | 0.05433 | | | 0.04 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 13969 ave 13969 max 13969 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 2.61607e+06 ave 2.61607e+06 max 2.61607e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 2616068 Ave neighs/atom = 654.017 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 312.321084953784, Press = 1.54963598473901 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 16.55 | 16.55 | 16.55 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 15000 -11367.066 -11367.066 -11528.521 -11528.521 312.34461 312.34461 66501.244 66501.244 -650.63532 -650.63532 16000 -11364.096 -11364.096 -11525.874 -11525.874 312.97124 312.97124 66437.968 66437.968 152.7279 152.7279 Loop time of 117.997 on 1 procs for 1000 steps with 4000 atoms Performance: 0.732 ns/day, 32.777 hours/ns, 8.475 timesteps/s 44.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 117.48 | 117.48 | 117.48 | 0.0 | 99.56 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.15434 | 0.15434 | 0.15434 | 0.0 | 0.13 Output | 3.1948e-05 | 3.1948e-05 | 3.1948e-05 | 0.0 | 0.00 Modify | 0.34053 | 0.34053 | 0.34053 | 0.0 | 0.29 Other | | 0.02408 | | | 0.02 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 13969 ave 13969 max 13969 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 2.6105e+06 ave 2.6105e+06 max 2.6105e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 2610504 Ave neighs/atom = 652.626 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 312.4126126694, Press = 2.73109281836319 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 16.55 | 16.55 | 16.55 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 16000 -11364.096 -11364.096 -11525.874 -11525.874 312.97124 312.97124 66437.968 66437.968 152.7279 152.7279 17000 -11368.616 -11368.616 -11527.956 -11527.956 308.25339 308.25339 66434.366 66434.366 83.307393 83.307393 Loop time of 113.076 on 1 procs for 1000 steps with 4000 atoms Performance: 0.764 ns/day, 31.410 hours/ns, 8.844 timesteps/s 46.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 112.38 | 112.38 | 112.38 | 0.0 | 99.39 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.28517 | 0.28517 | 0.28517 | 0.0 | 0.25 Output | 5.1022e-05 | 5.1022e-05 | 5.1022e-05 | 0.0 | 0.00 Modify | 0.38491 | 0.38491 | 0.38491 | 0.0 | 0.34 Other | | 0.02406 | | | 0.02 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 13969 ave 13969 max 13969 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 2.61299e+06 ave 2.61299e+06 max 2.61299e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 2612988 Ave neighs/atom = 653.247 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 312.493981340425, Press = 1.18071136255537 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 16.55 | 16.55 | 16.55 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 17000 -11368.616 -11368.616 -11527.956 -11527.956 308.25339 308.25339 66434.366 66434.366 83.307393 83.307393 18000 -11359.117 -11359.117 -11523.937 -11523.937 318.85654 318.85654 66500.896 66500.896 -367.41623 -367.41623 Loop time of 115.868 on 1 procs for 1000 steps with 4000 atoms Performance: 0.746 ns/day, 32.186 hours/ns, 8.631 timesteps/s 45.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 115.21 | 115.21 | 115.21 | 0.0 | 99.44 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.18236 | 0.18236 | 0.18236 | 0.0 | 0.16 Output | 3.5048e-05 | 3.5048e-05 | 3.5048e-05 | 0.0 | 0.00 Modify | 0.42698 | 0.42698 | 0.42698 | 0.0 | 0.37 Other | | 0.04496 | | | 0.04 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 13969 ave 13969 max 13969 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 2.61287e+06 ave 2.61287e+06 max 2.61287e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 2612870 Ave neighs/atom = 653.217 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 312.601232277249, Press = 2.57167505663341 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 16.55 | 16.55 | 16.55 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 18000 -11359.117 -11359.117 -11523.937 -11523.937 318.85654 318.85654 66500.896 66500.896 -367.41623 -367.41623 19000 -11368.774 -11368.774 -11529.188 -11529.188 310.33229 310.33229 66348.271 66348.271 1004.7908 1004.7908 Loop time of 138.363 on 1 procs for 1000 steps with 4000 atoms Performance: 0.624 ns/day, 38.434 hours/ns, 7.227 timesteps/s 37.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 137.54 | 137.54 | 137.54 | 0.0 | 99.41 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.24567 | 0.24567 | 0.24567 | 0.0 | 0.18 Output | 3.2902e-05 | 3.2902e-05 | 3.2902e-05 | 0.0 | 0.00 Modify | 0.49213 | 0.49213 | 0.49213 | 0.0 | 0.36 Other | | 0.0845 | | | 0.06 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 13969 ave 13969 max 13969 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 2.60992e+06 ave 2.60992e+06 max 2.60992e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 2609924 Ave neighs/atom = 652.481 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 312.728484581924, Press = 1.61013324477061 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 16.55 | 16.55 | 16.55 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 19000 -11368.774 -11368.774 -11529.188 -11529.188 310.33229 310.33229 66348.271 66348.271 1004.7908 1004.7908 20000 -11368.403 -11368.403 -11529.533 -11529.533 311.71649 311.71649 66527.287 66527.287 -982.37359 -982.37359 Loop time of 140.883 on 1 procs for 1000 steps with 4000 atoms Performance: 0.613 ns/day, 39.134 hours/ns, 7.098 timesteps/s 37.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 140.11 | 140.11 | 140.11 | 0.0 | 99.45 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.26989 | 0.26989 | 0.26989 | 0.0 | 0.19 Output | 3.4094e-05 | 3.4094e-05 | 3.4094e-05 | 0.0 | 0.00 Modify | 0.46289 | 0.46289 | 0.46289 | 0.0 | 0.33 Other | | 0.04418 | | | 0.03 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 13969 ave 13969 max 13969 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 2.61629e+06 ave 2.61629e+06 max 2.61629e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 2616292 Ave neighs/atom = 654.073 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 312.814780148858, Press = -0.170430950415231 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 16.55 | 16.55 | 16.55 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 20000 -11368.403 -11368.403 -11529.533 -11529.533 311.71649 311.71649 66527.287 66527.287 -982.37359 -982.37359 21000 -11371.413 -11371.413 -11530.604 -11530.604 307.96583 307.96583 66426.024 66426.024 65.465936 65.465936 Loop time of 145.377 on 1 procs for 1000 steps with 4000 atoms Performance: 0.594 ns/day, 40.383 hours/ns, 6.879 timesteps/s 36.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 144.54 | 144.54 | 144.54 | 0.0 | 99.43 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.32606 | 0.32606 | 0.32606 | 0.0 | 0.22 Output | 3.5048e-05 | 3.5048e-05 | 3.5048e-05 | 0.0 | 0.00 Modify | 0.402 | 0.402 | 0.402 | 0.0 | 0.28 Other | | 0.1047 | | | 0.07 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 13969 ave 13969 max 13969 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 2.60848e+06 ave 2.60848e+06 max 2.60848e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 2608476 Ave neighs/atom = 652.119 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 312.89022611875, Press = 3.53883690593123 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 16.55 | 16.55 | 16.55 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 21000 -11371.413 -11371.413 -11530.604 -11530.604 307.96583 307.96583 66426.024 66426.024 65.465936 65.465936 22000 -11365.25 -11365.25 -11528.129 -11528.129 315.09961 315.09961 66405.377 66405.377 450.17019 450.17019 Loop time of 142.406 on 1 procs for 1000 steps with 4000 atoms Performance: 0.607 ns/day, 39.557 hours/ns, 7.022 timesteps/s 36.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 141.74 | 141.74 | 141.74 | 0.0 | 99.53 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.16467 | 0.16467 | 0.16467 | 0.0 | 0.12 Output | 3.5048e-05 | 3.5048e-05 | 3.5048e-05 | 0.0 | 0.00 Modify | 0.37981 | 0.37981 | 0.37981 | 0.0 | 0.27 Other | | 0.1244 | | | 0.09 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 13969 ave 13969 max 13969 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 2.61341e+06 ave 2.61341e+06 max 2.61341e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 2613410 Ave neighs/atom = 653.352 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 312.814941622688, Press = 0.465001363874235 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 16.55 | 16.55 | 16.55 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 22000 -11365.25 -11365.25 -11528.129 -11528.129 315.09961 315.09961 66405.377 66405.377 450.17019 450.17019 23000 -11367.289 -11367.289 -11529.367 -11529.367 313.55143 313.55143 66468.401 66468.401 -322.47769 -322.47769 Loop time of 145.058 on 1 procs for 1000 steps with 4000 atoms Performance: 0.596 ns/day, 40.294 hours/ns, 6.894 timesteps/s 36.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 144.23 | 144.23 | 144.23 | 0.0 | 99.43 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.31614 | 0.31614 | 0.31614 | 0.0 | 0.22 Output | 3.5048e-05 | 3.5048e-05 | 3.5048e-05 | 0.0 | 0.00 Modify | 0.44686 | 0.44686 | 0.44686 | 0.0 | 0.31 Other | | 0.06439 | | | 0.04 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 13969 ave 13969 max 13969 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 2.61436e+06 ave 2.61436e+06 max 2.61436e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 2614364 Ave neighs/atom = 653.591 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 312.895159840012, Press = 1.13478402868426 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 16.55 | 16.55 | 16.55 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 23000 -11367.289 -11367.289 -11529.367 -11529.367 313.55143 313.55143 66468.401 66468.401 -322.47769 -322.47769 24000 -11370.875 -11370.875 -11532.793 -11532.793 313.23952 313.23952 66413.976 66413.976 137.59594 137.59594 Loop time of 153.014 on 1 procs for 1000 steps with 4000 atoms Performance: 0.565 ns/day, 42.504 hours/ns, 6.535 timesteps/s 34.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 152.26 | 152.26 | 152.26 | 0.0 | 99.51 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.24649 | 0.24649 | 0.24649 | 0.0 | 0.16 Output | 4.1962e-05 | 4.1962e-05 | 4.1962e-05 | 0.0 | 0.00 Modify | 0.46315 | 0.46315 | 0.46315 | 0.0 | 0.30 Other | | 0.04447 | | | 0.03 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 13969 ave 13969 max 13969 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 2.61142e+06 ave 2.61142e+06 max 2.61142e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 2611416 Ave neighs/atom = 652.854 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 312.812687771137, Press = 1.83020234245629 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 16.55 | 16.55 | 16.55 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 24000 -11370.875 -11370.875 -11532.793 -11532.793 313.23952 313.23952 66413.976 66413.976 137.59594 137.59594 25000 -11368.059 -11368.059 -11528.408 -11528.408 310.20729 310.20729 66429.622 66429.622 110.6118 110.6118 Loop time of 147.683 on 1 procs for 1000 steps with 4000 atoms Performance: 0.585 ns/day, 41.023 hours/ns, 6.771 timesteps/s 35.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 146.89 | 146.89 | 146.89 | 0.0 | 99.46 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.2661 | 0.2661 | 0.2661 | 0.0 | 0.18 Output | 3.314e-05 | 3.314e-05 | 3.314e-05 | 0.0 | 0.00 Modify | 0.48368 | 0.48368 | 0.48368 | 0.0 | 0.33 Other | | 0.04438 | | | 0.03 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 13969 ave 13969 max 13969 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 2.61374e+06 ave 2.61374e+06 max 2.61374e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 2613736 Ave neighs/atom = 653.434 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 312.856959651307, Press = 0.462804720041078 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 16.55 | 16.55 | 16.55 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 25000 -11368.059 -11368.059 -11528.408 -11528.408 310.20729 310.20729 66429.622 66429.622 110.6118 110.6118 26000 -11360.394 -11360.394 -11525.476 -11525.476 319.36226 319.36226 66557.494 66557.494 -1106.9922 -1106.9922 Loop time of 148.631 on 1 procs for 1000 steps with 4000 atoms Performance: 0.581 ns/day, 41.286 hours/ns, 6.728 timesteps/s 35.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 147.96 | 147.96 | 147.96 | 0.0 | 99.55 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.25579 | 0.25579 | 0.25579 | 0.0 | 0.17 Output | 3.5048e-05 | 3.5048e-05 | 3.5048e-05 | 0.0 | 0.00 Modify | 0.38654 | 0.38654 | 0.38654 | 0.0 | 0.26 Other | | 0.02426 | | | 0.02 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 13969 ave 13969 max 13969 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 2.61307e+06 ave 2.61307e+06 max 2.61307e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 2613068 Ave neighs/atom = 653.267 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 312.928037247238, Press = 1.72291778457449 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 16.55 | 16.55 | 16.55 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 26000 -11360.394 -11360.394 -11525.476 -11525.476 319.36226 319.36226 66557.494 66557.494 -1106.9922 -1106.9922 27000 -11367.931 -11367.931 -11528.842 -11528.842 311.29356 311.29356 66330.155 66330.155 1229.7083 1229.7083 Loop time of 146.374 on 1 procs for 1000 steps with 4000 atoms Performance: 0.590 ns/day, 40.659 hours/ns, 6.832 timesteps/s 35.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 145.6 | 145.6 | 145.6 | 0.0 | 99.47 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.20636 | 0.20636 | 0.20636 | 0.0 | 0.14 Output | 2.6941e-05 | 2.6941e-05 | 2.6941e-05 | 0.0 | 0.00 Modify | 0.5233 | 0.5233 | 0.5233 | 0.0 | 0.36 Other | | 0.04452 | | | 0.03 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 13969 ave 13969 max 13969 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 2.60717e+06 ave 2.60717e+06 max 2.60717e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 2607170 Ave neighs/atom = 651.793 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 312.99057378116, Press = 1.9057947854133 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 16.55 | 16.55 | 16.55 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 27000 -11367.931 -11367.931 -11528.842 -11528.842 311.29356 311.29356 66330.155 66330.155 1229.7083 1229.7083 28000 -11370.378 -11370.378 -11530.996 -11530.996 310.72652 310.72652 66476.5 66476.5 -512.66541 -512.66541 Loop time of 145.873 on 1 procs for 1000 steps with 4000 atoms Performance: 0.592 ns/day, 40.520 hours/ns, 6.855 timesteps/s 36.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 145.17 | 145.17 | 145.17 | 0.0 | 99.52 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.25299 | 0.25299 | 0.25299 | 0.0 | 0.17 Output | 3.4094e-05 | 3.4094e-05 | 3.4094e-05 | 0.0 | 0.00 Modify | 0.42431 | 0.42431 | 0.42431 | 0.0 | 0.29 Other | | 0.02513 | | | 0.02 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 13969 ave 13969 max 13969 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 2.61707e+06 ave 2.61707e+06 max 2.61707e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 2617074 Ave neighs/atom = 654.269 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 313.013347908027, Press = -0.611956612977043 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 16.55 | 16.55 | 16.55 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 28000 -11370.378 -11370.378 -11530.996 -11530.996 310.72652 310.72652 66476.5 66476.5 -512.66541 -512.66541 29000 -11365.28 -11365.28 -11525.334 -11525.334 309.63631 309.63631 66465.066 66465.066 -140.93337 -140.93337 Loop time of 144.229 on 1 procs for 1000 steps with 4000 atoms Performance: 0.599 ns/day, 40.064 hours/ns, 6.933 timesteps/s 36.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 143.45 | 143.45 | 143.45 | 0.0 | 99.46 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.21569 | 0.21569 | 0.21569 | 0.0 | 0.15 Output | 4.5061e-05 | 4.5061e-05 | 4.5061e-05 | 0.0 | 0.00 Modify | 0.52204 | 0.52204 | 0.52204 | 0.0 | 0.36 Other | | 0.0446 | | | 0.03 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 13969 ave 13969 max 13969 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 2.61108e+06 ave 2.61108e+06 max 2.61108e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 2611080 Ave neighs/atom = 652.77 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 312.939905657968, Press = 1.93506026568136 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 16.55 | 16.55 | 16.55 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 29000 -11365.28 -11365.28 -11525.334 -11525.334 309.63631 309.63631 66465.066 66465.066 -140.93337 -140.93337 30000 -11370.607 -11370.607 -11529.595 -11529.595 307.57256 307.57256 66387.501 66387.501 517.99281 517.99281 Loop time of 140.092 on 1 procs for 1000 steps with 4000 atoms Performance: 0.617 ns/day, 38.915 hours/ns, 7.138 timesteps/s 37.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 139.26 | 139.26 | 139.26 | 0.0 | 99.40 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.25207 | 0.25207 | 0.25207 | 0.0 | 0.18 Output | 3.5048e-05 | 3.5048e-05 | 3.5048e-05 | 0.0 | 0.00 Modify | 0.54054 | 0.54054 | 0.54054 | 0.0 | 0.39 Other | | 0.04456 | | | 0.03 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 13969 ave 13969 max 13969 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 2.61108e+06 ave 2.61108e+06 max 2.61108e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 2611076 Ave neighs/atom = 652.769 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 312.919801355807, Press = 0.706627793567033 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 16.55 | 16.55 | 16.55 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 30000 -11370.607 -11370.607 -11529.595 -11529.595 307.57256 307.57256 66387.501 66387.501 517.99281 517.99281 31000 -11362.291 -11362.291 -11526.468 -11526.468 317.61154 317.61154 66476.337 66476.337 -253.28523 -253.28523 Loop time of 142.269 on 1 procs for 1000 steps with 4000 atoms Performance: 0.607 ns/day, 39.519 hours/ns, 7.029 timesteps/s 36.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 141.51 | 141.51 | 141.51 | 0.0 | 99.47 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.2898 | 0.2898 | 0.2898 | 0.0 | 0.20 Output | 3.3855e-05 | 3.3855e-05 | 3.3855e-05 | 0.0 | 0.00 Modify | 0.42141 | 0.42141 | 0.42141 | 0.0 | 0.30 Other | | 0.04443 | | | 0.03 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 13969 ave 13969 max 13969 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 2.6148e+06 ave 2.6148e+06 max 2.6148e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 2614800 Ave neighs/atom = 653.7 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 312.913439882149, Press = 0.598236264261951 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 16.55 | 16.55 | 16.55 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 31000 -11362.291 -11362.291 -11526.468 -11526.468 317.61154 317.61154 66476.337 66476.337 -253.28523 -253.28523 32000 -11367.532 -11367.532 -11531.071 -11531.071 316.37821 316.37821 66436.645 66436.645 -24.193191 -24.193191 Loop time of 143.257 on 1 procs for 1000 steps with 4000 atoms Performance: 0.603 ns/day, 39.794 hours/ns, 6.980 timesteps/s 36.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 142.64 | 142.64 | 142.64 | 0.0 | 99.57 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.22597 | 0.22597 | 0.22597 | 0.0 | 0.16 Output | 3.2902e-05 | 3.2902e-05 | 3.2902e-05 | 0.0 | 0.00 Modify | 0.35093 | 0.35093 | 0.35093 | 0.0 | 0.24 Other | | 0.04437 | | | 0.03 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 13969 ave 13969 max 13969 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 2.61132e+06 ave 2.61132e+06 max 2.61132e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 2611322 Ave neighs/atom = 652.831 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 312.923126753029, Press = 0.869456036508725 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 16.55 | 16.55 | 16.55 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 32000 -11367.532 -11367.532 -11531.071 -11531.071 316.37821 316.37821 66436.645 66436.645 -24.193191 -24.193191 33000 -11364.496 -11364.496 -11526.576 -11526.576 313.55449 313.55449 66451.036 66451.036 -8.1212943 -8.1212943 Loop time of 138.016 on 1 procs for 1000 steps with 4000 atoms Performance: 0.626 ns/day, 38.338 hours/ns, 7.246 timesteps/s 38.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 137.27 | 137.27 | 137.27 | 0.0 | 99.46 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.25609 | 0.25609 | 0.25609 | 0.0 | 0.19 Output | 2.6941e-05 | 2.6941e-05 | 2.6941e-05 | 0.0 | 0.00 Modify | 0.4021 | 0.4021 | 0.4021 | 0.0 | 0.29 Other | | 0.08465 | | | 0.06 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 13969 ave 13969 max 13969 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 2.61298e+06 ave 2.61298e+06 max 2.61298e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 2612980 Ave neighs/atom = 653.245 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 312.976971128167, Press = 0.662854464197803 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 16.55 | 16.55 | 16.55 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 33000 -11364.496 -11364.496 -11526.576 -11526.576 313.55449 313.55449 66451.036 66451.036 -8.1212943 -8.1212943 34000 -11367.06 -11367.06 -11529.65 -11529.65 314.5421 314.5421 66430.736 66430.736 97.26141 97.26141 Loop time of 132.424 on 1 procs for 1000 steps with 4000 atoms Performance: 0.652 ns/day, 36.784 hours/ns, 7.552 timesteps/s 39.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 131.86 | 131.86 | 131.86 | 0.0 | 99.58 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.20176 | 0.20176 | 0.20176 | 0.0 | 0.15 Output | 4.9114e-05 | 4.9114e-05 | 4.9114e-05 | 0.0 | 0.00 Modify | 0.29271 | 0.29271 | 0.29271 | 0.0 | 0.22 Other | | 0.06464 | | | 0.05 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 13969 ave 13969 max 13969 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 2.61209e+06 ave 2.61209e+06 max 2.61209e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 2612090 Ave neighs/atom = 653.023 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 312.927028425557, Press = 0.755136841349734 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 16.55 | 16.55 | 16.55 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 34000 -11367.06 -11367.06 -11529.65 -11529.65 314.5421 314.5421 66430.736 66430.736 97.26141 97.26141 35000 -11366.864 -11366.864 -11527.381 -11527.381 310.53083 310.53083 66461.275 66461.275 -190.89665 -190.89665 Loop time of 129.839 on 1 procs for 1000 steps with 4000 atoms Performance: 0.665 ns/day, 36.066 hours/ns, 7.702 timesteps/s 40.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 129.23 | 129.23 | 129.23 | 0.0 | 99.53 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.19592 | 0.19592 | 0.19592 | 0.0 | 0.15 Output | 3.4809e-05 | 3.4809e-05 | 3.4809e-05 | 0.0 | 0.00 Modify | 0.39174 | 0.39174 | 0.39174 | 0.0 | 0.30 Other | | 0.02457 | | | 0.02 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 13969 ave 13969 max 13969 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 2.6126e+06 ave 2.6126e+06 max 2.6126e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 2612600 Ave neighs/atom = 653.15 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 312.945869811465, Press = 0.361518416208579 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 16.55 | 16.55 | 16.55 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 35000 -11366.864 -11366.864 -11527.381 -11527.381 310.53083 310.53083 66461.275 66461.275 -190.89665 -190.89665 36000 -11365.489 -11365.489 -11526.786 -11526.786 312.04083 312.04083 66444.425 66444.425 31.750605 31.750605 Loop time of 128.67 on 1 procs for 1000 steps with 4000 atoms Performance: 0.671 ns/day, 35.742 hours/ns, 7.772 timesteps/s 40.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 128.09 | 128.09 | 128.09 | 0.0 | 99.55 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.15154 | 0.15154 | 0.15154 | 0.0 | 0.12 Output | 3.4094e-05 | 3.4094e-05 | 3.4094e-05 | 0.0 | 0.00 Modify | 0.38301 | 0.38301 | 0.38301 | 0.0 | 0.30 Other | | 0.04466 | | | 0.03 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 13969 ave 13969 max 13969 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 2.61128e+06 ave 2.61128e+06 max 2.61128e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 2611284 Ave neighs/atom = 652.821 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 312.896732461006, Press = 1.27738124584327 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 16.55 | 16.55 | 16.55 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 36000 -11365.489 -11365.489 -11526.786 -11526.786 312.04083 312.04083 66444.425 66444.425 31.750605 31.750605 37000 -11369.54 -11369.54 -11529.145 -11529.145 308.76528 308.76528 66356.859 66356.859 877.38554 877.38554 Loop time of 132.622 on 1 procs for 1000 steps with 4000 atoms Performance: 0.651 ns/day, 36.840 hours/ns, 7.540 timesteps/s 39.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 132.01 | 132.01 | 132.01 | 0.0 | 99.54 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.18589 | 0.18589 | 0.18589 | 0.0 | 0.14 Output | 3.4809e-05 | 3.4809e-05 | 3.4809e-05 | 0.0 | 0.00 Modify | 0.35913 | 0.35913 | 0.35913 | 0.0 | 0.27 Other | | 0.06505 | | | 0.05 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 13969 ave 13969 max 13969 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 2.6125e+06 ave 2.6125e+06 max 2.6125e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 2612504 Ave neighs/atom = 653.126 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 312.876601568789, Press = -0.104083384869813 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 16.55 | 16.55 | 16.55 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 37000 -11369.54 -11369.54 -11529.145 -11529.145 308.76528 308.76528 66356.859 66356.859 877.38554 877.38554 38000 -11359.826 -11359.826 -11522.569 -11522.569 314.83765 314.83765 66584.77 66584.77 -1315.1442 -1315.1442 Loop time of 134.827 on 1 procs for 1000 steps with 4000 atoms Performance: 0.641 ns/day, 37.452 hours/ns, 7.417 timesteps/s 39.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 134.21 | 134.21 | 134.21 | 0.0 | 99.54 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.14607 | 0.14607 | 0.14607 | 0.0 | 0.11 Output | 3.4094e-05 | 3.4094e-05 | 3.4094e-05 | 0.0 | 0.00 Modify | 0.40455 | 0.40455 | 0.40455 | 0.0 | 0.30 Other | | 0.06461 | | | 0.05 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 13969 ave 13969 max 13969 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 2.6156e+06 ave 2.6156e+06 max 2.6156e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 2615604 Ave neighs/atom = 653.901 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 312.903752270648, Press = 0.180924850323072 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 16.55 | 16.55 | 16.55 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 38000 -11359.826 -11359.826 -11522.569 -11522.569 314.83765 314.83765 66584.77 66584.77 -1315.1442 -1315.1442 39000 -11368.93 -11368.93 -11528.389 -11528.389 308.48591 308.48591 66385.962 66385.962 578.85459 578.85459 Loop time of 132.295 on 1 procs for 1000 steps with 4000 atoms Performance: 0.653 ns/day, 36.749 hours/ns, 7.559 timesteps/s 39.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 131.53 | 131.53 | 131.53 | 0.0 | 99.42 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.24686 | 0.24686 | 0.24686 | 0.0 | 0.19 Output | 3.314e-05 | 3.314e-05 | 3.314e-05 | 0.0 | 0.00 Modify | 0.44029 | 0.44029 | 0.44029 | 0.0 | 0.33 Other | | 0.07806 | | | 0.06 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 13969 ave 13969 max 13969 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 2.60632e+06 ave 2.60632e+06 max 2.60632e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 2606318 Ave neighs/atom = 651.58 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 312.95633103684, Press = 1.63462727161583 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 16.55 | 16.55 | 16.55 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 39000 -11368.93 -11368.93 -11528.389 -11528.389 308.48591 308.48591 66385.962 66385.962 578.85459 578.85459 40000 -11370.302 -11370.302 -11531.026 -11531.026 310.93079 310.93079 66411.172 66411.172 210.05252 210.05252 Loop time of 126.72 on 1 procs for 1000 steps with 4000 atoms Performance: 0.682 ns/day, 35.200 hours/ns, 7.891 timesteps/s 41.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 126.08 | 126.08 | 126.08 | 0.0 | 99.50 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.14582 | 0.14582 | 0.14582 | 0.0 | 0.12 Output | 3.2187e-05 | 3.2187e-05 | 3.2187e-05 | 0.0 | 0.00 Modify | 0.40337 | 0.40337 | 0.40337 | 0.0 | 0.32 Other | | 0.08872 | | | 0.07 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 13969 ave 13969 max 13969 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 2.61516e+06 ave 2.61516e+06 max 2.61516e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 2615158 Ave neighs/atom = 653.789 Neighbor list builds = 0 Dangerous builds = 0 if "${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" 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 66442.4663644545 print "LAMMPS calculation completed" LAMMPS calculation completed quit 0