# 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 ${latticeconst_converted} lattice fcc 4.03298850357533 Lattice spacing in x,y,z = 4.03299 4.03299 4.03299 region simbox block 0 10 0 10 0 10 units lattice create_box 1 simbox Created orthogonal box = (0 0 0) to (40.3299 40.3299 40.3299) 1 by 1 by 1 MPI processor grid create_atoms 1 box Created 4000 atoms create_atoms CPU = 0.00103903 secs variable mass_converted equal 26.981538*${_u_mass} variable mass_converted equal 26.981538*1 kim_interactions Al #=== BEGIN kim_interactions ================================== pair_style kim Morse_Shifted_GirifalcoWeizer_1959HighCutoff_Al__MO_140175748626_004 pair_coeff * * Al #=== END kim_interactions ==================================== 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 127.961 on 1 procs for 1000 steps with 4000 atoms Performance: 0.675 ns/day, 35.545 hours/ns, 7.815 timesteps/s 57.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 127.37 | 127.37 | 127.37 | 0.0 | 99.54 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.21886 | 0.21886 | 0.21886 | 0.0 | 0.17 Output | 6.1989e-05 | 6.1989e-05 | 6.1989e-05 | 0.0 | 0.00 Modify | 0.32306 | 0.32306 | 0.32306 | 0.0 | 0.25 Other | | 0.04388 | | | 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: 2.696e+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 = ${P}" flag: Temp = 0, Press = 0 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 16.56 | 16.56 | 16.56 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 1000 -11358.201 -11358.201 -11526.079 -11526.079 324.77049 324.77049 66551.904 66551.904 -1012.9138 -1012.9138 2000 -11368.931 -11368.931 -11527.913 -11527.913 307.56286 307.56286 66443.839 66443.839 -41.746037 -41.746037 Loop time of 137.332 on 1 procs for 1000 steps with 4000 atoms Performance: 0.629 ns/day, 38.148 hours/ns, 7.282 timesteps/s 53.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 136.6 | 136.6 | 136.6 | 0.0 | 99.47 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.21608 | 0.21608 | 0.21608 | 0.0 | 0.16 Output | 4.7922e-05 | 4.7922e-05 | 4.7922e-05 | 0.0 | 0.00 Modify | 0.45037 | 0.45037 | 0.45037 | 0.0 | 0.33 Other | | 0.06494 | | | 0.05 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 13969 ave 13969 max 13969 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 2.60775e+06 ave 2.60775e+06 max 2.60775e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 2607754 Ave neighs/atom = 651.938 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 0, Press = 0 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 16.56 | 16.56 | 16.56 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 2000 -11368.931 -11368.931 -11527.913 -11527.913 307.56286 307.56286 66443.839 66443.839 -41.746037 -41.746037 3000 -11367.621 -11367.621 -11525.491 -11525.491 305.41013 305.41013 66406.956 66406.956 441.06724 441.06724 Loop time of 172.657 on 1 procs for 1000 steps with 4000 atoms Performance: 0.500 ns/day, 47.960 hours/ns, 5.792 timesteps/s 42.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 171.82 | 171.82 | 171.82 | 0.0 | 99.52 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.27757 | 0.27757 | 0.27757 | 0.0 | 0.16 Output | 4.8161e-05 | 4.8161e-05 | 4.8161e-05 | 0.0 | 0.00 Modify | 0.49392 | 0.49392 | 0.49392 | 0.0 | 0.29 Other | | 0.06222 | | | 0.04 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 13969 ave 13969 max 13969 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 2.61231e+06 ave 2.61231e+06 max 2.61231e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 2612314 Ave neighs/atom = 653.078 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 0, Press = 0 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 16.56 | 16.56 | 16.56 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 3000 -11367.621 -11367.621 -11525.491 -11525.491 305.41013 305.41013 66406.956 66406.956 441.06724 441.06724 4000 -11363.903 -11363.903 -11528.92 -11528.92 319.2374 319.2374 66490.471 66490.471 -483.81774 -483.81774 Loop time of 200.504 on 1 procs for 1000 steps with 4000 atoms Performance: 0.431 ns/day, 55.695 hours/ns, 4.987 timesteps/s 36.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 199.7 | 199.7 | 199.7 | 0.0 | 99.60 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.22494 | 0.22494 | 0.22494 | 0.0 | 0.11 Output | 0.018088 | 0.018088 | 0.018088 | 0.0 | 0.01 Modify | 0.44603 | 0.44603 | 0.44603 | 0.0 | 0.22 Other | | 0.1108 | | | 0.06 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 13969 ave 13969 max 13969 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 2.61307e+06 ave 2.61307e+06 max 2.61307e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 2613068 Ave neighs/atom = 653.267 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 0, Press = 0 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 16.56 | 16.56 | 16.56 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 4000 -11363.903 -11363.903 -11528.92 -11528.92 319.2374 319.2374 66490.471 66490.471 -483.81774 -483.81774 5000 -11369.661 -11369.661 -11530.114 -11530.114 310.40769 310.40769 66401.891 66401.891 360.21648 360.21648 Loop time of 178.367 on 1 procs for 1000 steps with 4000 atoms Performance: 0.484 ns/day, 49.547 hours/ns, 5.606 timesteps/s 41.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 177.65 | 177.65 | 177.65 | 0.0 | 99.60 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.20066 | 0.20066 | 0.20066 | 0.0 | 0.11 Output | 3.8862e-05 | 3.8862e-05 | 3.8862e-05 | 0.0 | 0.00 Modify | 0.49022 | 0.49022 | 0.49022 | 0.0 | 0.27 Other | | 0.03074 | | | 0.02 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 13969 ave 13969 max 13969 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 2.61058e+06 ave 2.61058e+06 max 2.61058e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 2610584 Ave neighs/atom = 652.646 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 309.947916771457, Press = 490.711335259054 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 16.56 | 16.56 | 16.56 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 5000 -11369.661 -11369.661 -11530.114 -11530.114 310.40769 310.40769 66401.891 66401.891 360.21648 360.21648 6000 -11363.832 -11363.832 -11526.222 -11526.222 314.15466 314.15466 66411.411 66411.411 434.99293 434.99293 Loop time of 174.917 on 1 procs for 1000 steps with 4000 atoms Performance: 0.494 ns/day, 48.588 hours/ns, 5.717 timesteps/s 41.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 174.09 | 174.09 | 174.09 | 0.0 | 99.52 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.22347 | 0.22347 | 0.22347 | 0.0 | 0.13 Output | 6.9141e-05 | 6.9141e-05 | 6.9141e-05 | 0.0 | 0.00 Modify | 0.56502 | 0.56502 | 0.56502 | 0.0 | 0.32 Other | | 0.04361 | | | 0.02 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 13969 ave 13969 max 13969 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 2.6139e+06 ave 2.6139e+06 max 2.6139e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 2613904 Ave neighs/atom = 653.476 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 313.170667262063, Press = -15.9814005747438 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 16.56 | 16.56 | 16.56 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 6000 -11363.832 -11363.832 -11526.222 -11526.222 314.15466 314.15466 66411.411 66411.411 434.99293 434.99293 7000 -11368.293 -11368.293 -11529.902 -11529.902 312.64202 312.64202 66563.369 66563.369 -1425.4643 -1425.4643 Loop time of 163.52 on 1 procs for 1000 steps with 4000 atoms Performance: 0.528 ns/day, 45.422 hours/ns, 6.115 timesteps/s 44.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 162.64 | 162.64 | 162.64 | 0.0 | 99.46 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.21971 | 0.21971 | 0.21971 | 0.0 | 0.13 Output | 3.8147e-05 | 3.8147e-05 | 3.8147e-05 | 0.0 | 0.00 Modify | 0.589 | 0.589 | 0.589 | 0.0 | 0.36 Other | | 0.06681 | | | 0.04 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 13969 ave 13969 max 13969 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 2.61318e+06 ave 2.61318e+06 max 2.61318e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 2613178 Ave neighs/atom = 653.294 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 312.879589011505, Press = 19.2939657248883 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 16.56 | 16.56 | 16.56 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 7000 -11368.293 -11368.293 -11529.902 -11529.902 312.64202 312.64202 66563.369 66563.369 -1425.4643 -1425.4643 8000 -11366.142 -11366.142 -11529.357 -11529.357 315.75006 315.75006 66383.8 66383.8 634.44084 634.44084 Loop time of 152.29 on 1 procs for 1000 steps with 4000 atoms Performance: 0.567 ns/day, 42.303 hours/ns, 6.566 timesteps/s 48.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 151.6 | 151.6 | 151.6 | 0.0 | 99.55 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.19517 | 0.19517 | 0.19517 | 0.0 | 0.13 Output | 4.6015e-05 | 4.6015e-05 | 4.6015e-05 | 0.0 | 0.00 Modify | 0.4445 | 0.4445 | 0.4445 | 0.0 | 0.29 Other | | 0.04571 | | | 0.03 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 13969 ave 13969 max 13969 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 2.60737e+06 ave 2.60737e+06 max 2.60737e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 2607368 Ave neighs/atom = 651.842 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 312.88552520009, Press = 13.2603877757214 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 16.56 | 16.56 | 16.56 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 8000 -11366.142 -11366.142 -11529.357 -11529.357 315.75006 315.75006 66383.8 66383.8 634.44084 634.44084 9000 -11369.418 -11369.418 -11530.558 -11530.558 311.73713 311.73713 66453.658 66453.658 -211.39479 -211.39479 Loop time of 149.92 on 1 procs for 1000 steps with 4000 atoms Performance: 0.576 ns/day, 41.644 hours/ns, 6.670 timesteps/s 48.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 149.3 | 149.3 | 149.3 | 0.0 | 99.59 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.20153 | 0.20153 | 0.20153 | 0.0 | 0.13 Output | 4.6015e-05 | 4.6015e-05 | 4.6015e-05 | 0.0 | 0.00 Modify | 0.37046 | 0.37046 | 0.37046 | 0.0 | 0.25 Other | | 0.04338 | | | 0.03 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 13969 ave 13969 max 13969 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 2.61533e+06 ave 2.61533e+06 max 2.61533e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 2615326 Ave neighs/atom = 653.832 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 312.448399439558, Press = 3.20666536754323 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 16.56 | 16.56 | 16.56 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 9000 -11369.418 -11369.418 -11530.558 -11530.558 311.73713 311.73713 66453.658 66453.658 -211.39479 -211.39479 10000 -11364.269 -11364.269 -11526.243 -11526.243 313.34995 313.34995 66470.302 66470.302 -216.53039 -216.53039 Loop time of 183.629 on 1 procs for 1000 steps with 4000 atoms Performance: 0.471 ns/day, 51.008 hours/ns, 5.446 timesteps/s 40.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 182.75 | 182.75 | 182.75 | 0.0 | 99.52 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.22773 | 0.22773 | 0.22773 | 0.0 | 0.12 Output | 3.6955e-05 | 3.6955e-05 | 3.6955e-05 | 0.0 | 0.00 Modify | 0.59196 | 0.59196 | 0.59196 | 0.0 | 0.32 Other | | 0.05674 | | | 0.03 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 13969 ave 13969 max 13969 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 2.61214e+06 ave 2.61214e+06 max 2.61214e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 2612136 Ave neighs/atom = 653.034 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 312.303223483811, Press = 7.29346011105602 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 16.56 | 16.56 | 16.56 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 10000 -11364.269 -11364.269 -11526.243 -11526.243 313.34995 313.34995 66470.302 66470.302 -216.53039 -216.53039 11000 -11369.041 -11369.041 -11529.394 -11529.394 310.21456 310.21456 66392.6 66392.6 518.08736 518.08736 Loop time of 161.045 on 1 procs for 1000 steps with 4000 atoms Performance: 0.536 ns/day, 44.735 hours/ns, 6.209 timesteps/s 46.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 160.36 | 160.36 | 160.36 | 0.0 | 99.58 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.21913 | 0.21913 | 0.21913 | 0.0 | 0.14 Output | 6.2943e-05 | 6.2943e-05 | 6.2943e-05 | 0.0 | 0.00 Modify | 0.42997 | 0.42997 | 0.42997 | 0.0 | 0.27 Other | | 0.03138 | | | 0.02 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 13969 ave 13969 max 13969 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 2.61167e+06 ave 2.61167e+06 max 2.61167e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 2611666 Ave neighs/atom = 652.917 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 312.331545676248, Press = 3.92097170830942 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 16.56 | 16.56 | 16.56 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 11000 -11369.041 -11369.041 -11529.394 -11529.394 310.21456 310.21456 66392.6 66392.6 518.08736 518.08736 12000 -11363.886 -11363.886 -11530.337 -11530.337 322.01193 322.01193 66508.82 66508.82 -737.46266 -737.46266 Loop time of 173.67 on 1 procs for 1000 steps with 4000 atoms Performance: 0.497 ns/day, 48.242 hours/ns, 5.758 timesteps/s 42.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 172.87 | 172.87 | 172.87 | 0.0 | 99.54 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.24057 | 0.24057 | 0.24057 | 0.0 | 0.14 Output | 4.5061e-05 | 4.5061e-05 | 4.5061e-05 | 0.0 | 0.00 Modify | 0.48144 | 0.48144 | 0.48144 | 0.0 | 0.28 Other | | 0.08003 | | | 0.05 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 13969 ave 13969 max 13969 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 2.61514e+06 ave 2.61514e+06 max 2.61514e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 2615144 Ave neighs/atom = 653.786 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 312.229977723263, Press = 0.0573277366784969 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 16.56 | 16.56 | 16.56 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 12000 -11363.886 -11363.886 -11530.337 -11530.337 322.01193 322.01193 66508.82 66508.82 -737.46266 -737.46266 13000 -11371.26 -11371.26 -11530.481 -11530.481 308.02345 308.02345 66442.345 66442.345 -109.8576 -109.8576 Loop time of 153.787 on 1 procs for 1000 steps with 4000 atoms Performance: 0.562 ns/day, 42.719 hours/ns, 6.502 timesteps/s 47.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 152.97 | 152.97 | 152.97 | 0.0 | 99.47 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.25582 | 0.25582 | 0.25582 | 0.0 | 0.17 Output | 3.7909e-05 | 3.7909e-05 | 3.7909e-05 | 0.0 | 0.00 Modify | 0.51329 | 0.51329 | 0.51329 | 0.0 | 0.33 Other | | 0.04369 | | | 0.03 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 13969 ave 13969 max 13969 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 2.6099e+06 ave 2.6099e+06 max 2.6099e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 2609900 Ave neighs/atom = 652.475 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 312.188987223355, Press = 8.06599416680956 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 16.56 | 16.56 | 16.56 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 13000 -11371.26 -11371.26 -11530.481 -11530.481 308.02345 308.02345 66442.345 66442.345 -109.8576 -109.8576 14000 -11364.052 -11364.052 -11523.763 -11523.763 308.9709 308.9709 66356.842 66356.842 1138.3134 1138.3134 Loop time of 151.883 on 1 procs for 1000 steps with 4000 atoms Performance: 0.569 ns/day, 42.190 hours/ns, 6.584 timesteps/s 48.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 151.24 | 151.24 | 151.24 | 0.0 | 99.58 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.19188 | 0.19188 | 0.19188 | 0.0 | 0.13 Output | 4.7922e-05 | 4.7922e-05 | 4.7922e-05 | 0.0 | 0.00 Modify | 0.37764 | 0.37764 | 0.37764 | 0.0 | 0.25 Other | | 0.06885 | | | 0.05 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 13969 ave 13969 max 13969 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 2.61343e+06 ave 2.61343e+06 max 2.61343e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 2613432 Ave neighs/atom = 653.358 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 312.271932528082, Press = 0.668646696102986 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 16.56 | 16.56 | 16.56 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 14000 -11364.052 -11364.052 -11523.763 -11523.763 308.9709 308.9709 66356.842 66356.842 1138.3134 1138.3134 15000 -11367.066 -11367.066 -11528.521 -11528.521 312.34461 312.34461 66501.244 66501.244 -650.63532 -650.63532 Loop time of 157.119 on 1 procs for 1000 steps with 4000 atoms Performance: 0.550 ns/day, 43.644 hours/ns, 6.365 timesteps/s 46.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 156.42 | 156.42 | 156.42 | 0.0 | 99.56 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.253 | 0.253 | 0.253 | 0.0 | 0.16 Output | 4.6015e-05 | 4.6015e-05 | 4.6015e-05 | 0.0 | 0.00 Modify | 0.38652 | 0.38652 | 0.38652 | 0.0 | 0.25 Other | | 0.05528 | | | 0.04 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 13969 ave 13969 max 13969 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 2.61607e+06 ave 2.61607e+06 max 2.61607e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 2616068 Ave neighs/atom = 654.017 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 312.321084953784, Press = 1.54963598473901 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 16.56 | 16.56 | 16.56 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 15000 -11367.066 -11367.066 -11528.521 -11528.521 312.34461 312.34461 66501.244 66501.244 -650.63532 -650.63532 16000 -11364.096 -11364.096 -11525.874 -11525.874 312.97124 312.97124 66437.968 66437.968 152.7279 152.7279 Loop time of 165.174 on 1 procs for 1000 steps with 4000 atoms Performance: 0.523 ns/day, 45.882 hours/ns, 6.054 timesteps/s 44.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 164.35 | 164.35 | 164.35 | 0.0 | 99.50 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.27798 | 0.27798 | 0.27798 | 0.0 | 0.17 Output | 4.7922e-05 | 4.7922e-05 | 4.7922e-05 | 0.0 | 0.00 Modify | 0.51144 | 0.51144 | 0.51144 | 0.0 | 0.31 Other | | 0.03065 | | | 0.02 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 13969 ave 13969 max 13969 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 2.6105e+06 ave 2.6105e+06 max 2.6105e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 2610504 Ave neighs/atom = 652.626 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 312.4126126694, Press = 2.73109281836319 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 16.56 | 16.56 | 16.56 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 16000 -11364.096 -11364.096 -11525.874 -11525.874 312.97124 312.97124 66437.968 66437.968 152.7279 152.7279 17000 -11368.616 -11368.616 -11527.956 -11527.956 308.25339 308.25339 66434.366 66434.366 83.307393 83.307393 Loop time of 175.558 on 1 procs for 1000 steps with 4000 atoms Performance: 0.492 ns/day, 48.766 hours/ns, 5.696 timesteps/s 43.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 174.52 | 174.52 | 174.52 | 0.0 | 99.41 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.38128 | 0.38128 | 0.38128 | 0.0 | 0.22 Output | 3.6955e-05 | 3.6955e-05 | 3.6955e-05 | 0.0 | 0.00 Modify | 0.54812 | 0.54812 | 0.54812 | 0.0 | 0.31 Other | | 0.1071 | | | 0.06 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 13969 ave 13969 max 13969 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 2.61299e+06 ave 2.61299e+06 max 2.61299e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 2612988 Ave neighs/atom = 653.247 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 312.493981340425, Press = 1.18071136255537 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 16.56 | 16.56 | 16.56 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 17000 -11368.616 -11368.616 -11527.956 -11527.956 308.25339 308.25339 66434.366 66434.366 83.307393 83.307393 18000 -11359.117 -11359.117 -11523.937 -11523.937 318.85654 318.85654 66500.896 66500.896 -367.41623 -367.41623 Loop time of 153.945 on 1 procs for 1000 steps with 4000 atoms Performance: 0.561 ns/day, 42.762 hours/ns, 6.496 timesteps/s 50.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 153.13 | 153.13 | 153.13 | 0.0 | 99.47 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.24384 | 0.24384 | 0.24384 | 0.0 | 0.16 Output | 3.7909e-05 | 3.7909e-05 | 3.7909e-05 | 0.0 | 0.00 Modify | 0.50051 | 0.50051 | 0.50051 | 0.0 | 0.33 Other | | 0.06872 | | | 0.04 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 13969 ave 13969 max 13969 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 2.61287e+06 ave 2.61287e+06 max 2.61287e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 2612870 Ave neighs/atom = 653.217 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 312.601232277249, Press = 2.57167505663341 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 16.56 | 16.56 | 16.56 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 18000 -11359.117 -11359.117 -11523.937 -11523.937 318.85654 318.85654 66500.896 66500.896 -367.41623 -367.41623 19000 -11368.774 -11368.774 -11529.188 -11529.188 310.33229 310.33229 66348.271 66348.271 1004.7908 1004.7908 Loop time of 139.105 on 1 procs for 1000 steps with 4000 atoms Performance: 0.621 ns/day, 38.640 hours/ns, 7.189 timesteps/s 56.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 138.48 | 138.48 | 138.48 | 0.0 | 99.55 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.21832 | 0.21832 | 0.21832 | 0.0 | 0.16 Output | 3.8147e-05 | 3.8147e-05 | 3.8147e-05 | 0.0 | 0.00 Modify | 0.34587 | 0.34587 | 0.34587 | 0.0 | 0.25 Other | | 0.06488 | | | 0.05 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 13969 ave 13969 max 13969 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 2.60992e+06 ave 2.60992e+06 max 2.60992e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 2609924 Ave neighs/atom = 652.481 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 312.728484581924, Press = 1.61013324477061 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 16.56 | 16.56 | 16.56 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 19000 -11368.774 -11368.774 -11529.188 -11529.188 310.33229 310.33229 66348.271 66348.271 1004.7908 1004.7908 20000 -11368.403 -11368.403 -11529.533 -11529.533 311.71649 311.71649 66527.287 66527.287 -982.37359 -982.37359 Loop time of 147.084 on 1 procs for 1000 steps with 4000 atoms Performance: 0.587 ns/day, 40.857 hours/ns, 6.799 timesteps/s 53.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 146.35 | 146.35 | 146.35 | 0.0 | 99.50 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.14921 | 0.14921 | 0.14921 | 0.0 | 0.10 Output | 3.6955e-05 | 3.6955e-05 | 3.6955e-05 | 0.0 | 0.00 Modify | 0.53787 | 0.53787 | 0.53787 | 0.0 | 0.37 Other | | 0.04642 | | | 0.03 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 13969 ave 13969 max 13969 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 2.61629e+06 ave 2.61629e+06 max 2.61629e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 2616292 Ave neighs/atom = 654.073 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 312.814780148858, Press = -0.170430950415231 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 16.56 | 16.56 | 16.56 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 20000 -11368.403 -11368.403 -11529.533 -11529.533 311.71649 311.71649 66527.287 66527.287 -982.37359 -982.37359 21000 -11371.413 -11371.413 -11530.604 -11530.604 307.96583 307.96583 66426.024 66426.024 65.465936 65.465936 Loop time of 130.537 on 1 procs for 1000 steps with 4000 atoms Performance: 0.662 ns/day, 36.260 hours/ns, 7.661 timesteps/s 59.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 129.87 | 129.87 | 129.87 | 0.0 | 99.49 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.23989 | 0.23989 | 0.23989 | 0.0 | 0.18 Output | 4.7922e-05 | 4.7922e-05 | 4.7922e-05 | 0.0 | 0.00 Modify | 0.36522 | 0.36522 | 0.36522 | 0.0 | 0.28 Other | | 0.06046 | | | 0.05 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 13969 ave 13969 max 13969 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 2.60848e+06 ave 2.60848e+06 max 2.60848e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 2608476 Ave neighs/atom = 652.119 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 312.89022611875, Press = 3.53883690593123 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 16.56 | 16.56 | 16.56 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 21000 -11371.413 -11371.413 -11530.604 -11530.604 307.96583 307.96583 66426.024 66426.024 65.465936 65.465936 22000 -11365.25 -11365.25 -11528.129 -11528.129 315.09961 315.09961 66405.377 66405.377 450.17019 450.17019 Loop time of 135.77 on 1 procs for 1000 steps with 4000 atoms Performance: 0.636 ns/day, 37.714 hours/ns, 7.365 timesteps/s 57.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 135.13 | 135.13 | 135.13 | 0.0 | 99.53 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.16238 | 0.16238 | 0.16238 | 0.0 | 0.12 Output | 4.7922e-05 | 4.7922e-05 | 4.7922e-05 | 0.0 | 0.00 Modify | 0.42857 | 0.42857 | 0.42857 | 0.0 | 0.32 Other | | 0.04626 | | | 0.03 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 13969 ave 13969 max 13969 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 2.61341e+06 ave 2.61341e+06 max 2.61341e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 2613410 Ave neighs/atom = 653.352 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 312.814941622688, Press = 0.465001363874235 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 16.56 | 16.56 | 16.56 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 22000 -11365.25 -11365.25 -11528.129 -11528.129 315.09961 315.09961 66405.377 66405.377 450.17019 450.17019 23000 -11367.289 -11367.289 -11529.367 -11529.367 313.55143 313.55143 66468.401 66468.401 -322.47769 -322.47769 Loop time of 127.846 on 1 procs for 1000 steps with 4000 atoms Performance: 0.676 ns/day, 35.513 hours/ns, 7.822 timesteps/s 61.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 127.26 | 127.26 | 127.26 | 0.0 | 99.54 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.13538 | 0.13538 | 0.13538 | 0.0 | 0.11 Output | 3.6955e-05 | 3.6955e-05 | 3.6955e-05 | 0.0 | 0.00 Modify | 0.39414 | 0.39414 | 0.39414 | 0.0 | 0.31 Other | | 0.0593 | | | 0.05 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 13969 ave 13969 max 13969 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 2.61436e+06 ave 2.61436e+06 max 2.61436e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 2614364 Ave neighs/atom = 653.591 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 312.895159840012, Press = 1.13478402868426 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 16.56 | 16.56 | 16.56 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 23000 -11367.289 -11367.289 -11529.367 -11529.367 313.55143 313.55143 66468.401 66468.401 -322.47769 -322.47769 24000 -11370.875 -11370.875 -11532.793 -11532.793 313.23952 313.23952 66413.976 66413.976 137.59594 137.59594 Loop time of 106.152 on 1 procs for 1000 steps with 4000 atoms Performance: 0.814 ns/day, 29.487 hours/ns, 9.420 timesteps/s 73.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 105.54 | 105.54 | 105.54 | 0.0 | 99.42 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.19174 | 0.19174 | 0.19174 | 0.0 | 0.18 Output | 5.0068e-05 | 5.0068e-05 | 5.0068e-05 | 0.0 | 0.00 Modify | 0.37401 | 0.37401 | 0.37401 | 0.0 | 0.35 Other | | 0.04662 | | | 0.04 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 13969 ave 13969 max 13969 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 2.61142e+06 ave 2.61142e+06 max 2.61142e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 2611416 Ave neighs/atom = 652.854 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 312.812687771137, Press = 1.83020234245629 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 16.56 | 16.56 | 16.56 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 24000 -11370.875 -11370.875 -11532.793 -11532.793 313.23952 313.23952 66413.976 66413.976 137.59594 137.59594 25000 -11368.059 -11368.059 -11528.408 -11528.408 310.20729 310.20729 66429.622 66429.622 110.6118 110.6118 Loop time of 113.41 on 1 procs for 1000 steps with 4000 atoms Performance: 0.762 ns/day, 31.503 hours/ns, 8.818 timesteps/s 68.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 112.82 | 112.82 | 112.82 | 0.0 | 99.48 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.16371 | 0.16371 | 0.16371 | 0.0 | 0.14 Output | 4.4107e-05 | 4.4107e-05 | 4.4107e-05 | 0.0 | 0.00 Modify | 0.3956 | 0.3956 | 0.3956 | 0.0 | 0.35 Other | | 0.0329 | | | 0.03 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 13969 ave 13969 max 13969 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 2.61374e+06 ave 2.61374e+06 max 2.61374e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 2613736 Ave neighs/atom = 653.434 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 312.856959651307, Press = 0.462804720041078 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 16.56 | 16.56 | 16.56 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 25000 -11368.059 -11368.059 -11528.408 -11528.408 310.20729 310.20729 66429.622 66429.622 110.6118 110.6118 26000 -11360.394 -11360.394 -11525.476 -11525.476 319.36226 319.36226 66557.494 66557.494 -1106.9922 -1106.9922 Loop time of 125.31 on 1 procs for 1000 steps with 4000 atoms Performance: 0.689 ns/day, 34.808 hours/ns, 7.980 timesteps/s 60.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 124.63 | 124.63 | 124.63 | 0.0 | 99.46 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.16893 | 0.16893 | 0.16893 | 0.0 | 0.13 Output | 4.6968e-05 | 4.6968e-05 | 4.6968e-05 | 0.0 | 0.00 Modify | 0.449 | 0.449 | 0.449 | 0.0 | 0.36 Other | | 0.06346 | | | 0.05 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 13969 ave 13969 max 13969 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 2.61307e+06 ave 2.61307e+06 max 2.61307e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 2613068 Ave neighs/atom = 653.267 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 312.928037247238, Press = 1.72291778457449 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 16.56 | 16.56 | 16.56 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 26000 -11360.394 -11360.394 -11525.476 -11525.476 319.36226 319.36226 66557.494 66557.494 -1106.9922 -1106.9922 27000 -11367.931 -11367.931 -11528.842 -11528.842 311.29356 311.29356 66330.155 66330.155 1229.7083 1229.7083 Loop time of 121.025 on 1 procs for 1000 steps with 4000 atoms Performance: 0.714 ns/day, 33.618 hours/ns, 8.263 timesteps/s 60.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 120.4 | 120.4 | 120.4 | 0.0 | 99.48 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.23719 | 0.23719 | 0.23719 | 0.0 | 0.20 Output | 3.6955e-05 | 3.6955e-05 | 3.6955e-05 | 0.0 | 0.00 Modify | 0.35795 | 0.35795 | 0.35795 | 0.0 | 0.30 Other | | 0.0308 | | | 0.03 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 13969 ave 13969 max 13969 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 2.60717e+06 ave 2.60717e+06 max 2.60717e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 2607170 Ave neighs/atom = 651.793 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 312.99057378116, Press = 1.9057947854133 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 16.56 | 16.56 | 16.56 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 27000 -11367.931 -11367.931 -11528.842 -11528.842 311.29356 311.29356 66330.155 66330.155 1229.7083 1229.7083 28000 -11370.378 -11370.378 -11530.996 -11530.996 310.72652 310.72652 66476.5 66476.5 -512.66541 -512.66541 Loop time of 111.11 on 1 procs for 1000 steps with 4000 atoms Performance: 0.778 ns/day, 30.864 hours/ns, 9.000 timesteps/s 66.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 110.6 | 110.6 | 110.6 | 0.0 | 99.54 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.15339 | 0.15339 | 0.15339 | 0.0 | 0.14 Output | 4.5061e-05 | 4.5061e-05 | 4.5061e-05 | 0.0 | 0.00 Modify | 0.32187 | 0.32187 | 0.32187 | 0.0 | 0.29 Other | | 0.03087 | | | 0.03 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 13969 ave 13969 max 13969 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 2.61707e+06 ave 2.61707e+06 max 2.61707e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 2617074 Ave neighs/atom = 654.269 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 313.013347908027, Press = -0.611956612977043 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 16.56 | 16.56 | 16.56 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 28000 -11370.378 -11370.378 -11530.996 -11530.996 310.72652 310.72652 66476.5 66476.5 -512.66541 -512.66541 29000 -11365.28 -11365.28 -11525.334 -11525.334 309.63631 309.63631 66465.066 66465.066 -140.93337 -140.93337 Loop time of 97.1286 on 1 procs for 1000 steps with 4000 atoms Performance: 0.890 ns/day, 26.980 hours/ns, 10.296 timesteps/s 75.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 96.662 | 96.662 | 96.662 | 0.0 | 99.52 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.13621 | 0.13621 | 0.13621 | 0.0 | 0.14 Output | 4.3869e-05 | 4.3869e-05 | 4.3869e-05 | 0.0 | 0.00 Modify | 0.29964 | 0.29964 | 0.29964 | 0.0 | 0.31 Other | | 0.03116 | | | 0.03 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 13969 ave 13969 max 13969 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 2.61108e+06 ave 2.61108e+06 max 2.61108e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 2611080 Ave neighs/atom = 652.77 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 312.939905657968, Press = 1.93506026568136 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 16.56 | 16.56 | 16.56 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 29000 -11365.28 -11365.28 -11525.334 -11525.334 309.63631 309.63631 66465.066 66465.066 -140.93337 -140.93337 30000 -11370.607 -11370.607 -11529.595 -11529.595 307.57256 307.57256 66387.501 66387.501 517.99281 517.99281 Loop time of 86.7033 on 1 procs for 1000 steps with 4000 atoms Performance: 0.997 ns/day, 24.084 hours/ns, 11.534 timesteps/s 84.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 86.222 | 86.222 | 86.222 | 0.0 | 99.45 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.1925 | 0.1925 | 0.1925 | 0.0 | 0.22 Output | 4.6968e-05 | 4.6968e-05 | 4.6968e-05 | 0.0 | 0.00 Modify | 0.23672 | 0.23672 | 0.23672 | 0.0 | 0.27 Other | | 0.05173 | | | 0.06 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 13969 ave 13969 max 13969 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 2.61108e+06 ave 2.61108e+06 max 2.61108e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 2611076 Ave neighs/atom = 652.769 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 312.919801355807, Press = 0.706627793567033 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 16.56 | 16.56 | 16.56 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 30000 -11370.607 -11370.607 -11529.595 -11529.595 307.57256 307.57256 66387.501 66387.501 517.99281 517.99281 31000 -11362.291 -11362.291 -11526.468 -11526.468 317.61154 317.61154 66476.337 66476.337 -253.28523 -253.28523 Loop time of 82.4198 on 1 procs for 1000 steps with 4000 atoms Performance: 1.048 ns/day, 22.894 hours/ns, 12.133 timesteps/s 89.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 82.004 | 82.004 | 82.004 | 0.0 | 99.50 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.14685 | 0.14685 | 0.14685 | 0.0 | 0.18 Output | 4.6015e-05 | 4.6015e-05 | 4.6015e-05 | 0.0 | 0.00 Modify | 0.23792 | 0.23792 | 0.23792 | 0.0 | 0.29 Other | | 0.03077 | | | 0.04 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 13969 ave 13969 max 13969 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 2.6148e+06 ave 2.6148e+06 max 2.6148e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 2614800 Ave neighs/atom = 653.7 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 312.913439882149, Press = 0.598236264261951 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 16.56 | 16.56 | 16.56 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 31000 -11362.291 -11362.291 -11526.468 -11526.468 317.61154 317.61154 66476.337 66476.337 -253.28523 -253.28523 32000 -11367.532 -11367.532 -11531.071 -11531.071 316.37821 316.37821 66436.645 66436.645 -24.193191 -24.193191 Loop time of 88.3954 on 1 procs for 1000 steps with 4000 atoms Performance: 0.977 ns/day, 24.554 hours/ns, 11.313 timesteps/s 83.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 87.928 | 87.928 | 87.928 | 0.0 | 99.47 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.14314 | 0.14314 | 0.14314 | 0.0 | 0.16 Output | 4.7922e-05 | 4.7922e-05 | 4.7922e-05 | 0.0 | 0.00 Modify | 0.27548 | 0.27548 | 0.27548 | 0.0 | 0.31 Other | | 0.04918 | | | 0.06 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 13969 ave 13969 max 13969 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 2.61132e+06 ave 2.61132e+06 max 2.61132e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 2611322 Ave neighs/atom = 652.831 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 312.923126753029, Press = 0.869456036508725 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 16.56 | 16.56 | 16.56 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 32000 -11367.532 -11367.532 -11531.071 -11531.071 316.37821 316.37821 66436.645 66436.645 -24.193191 -24.193191 33000 -11364.496 -11364.496 -11526.576 -11526.576 313.55449 313.55449 66451.036 66451.036 -8.1212943 -8.1212943 Loop time of 82.7206 on 1 procs for 1000 steps with 4000 atoms Performance: 1.044 ns/day, 22.978 hours/ns, 12.089 timesteps/s 88.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 82.333 | 82.333 | 82.333 | 0.0 | 99.53 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.12595 | 0.12595 | 0.12595 | 0.0 | 0.15 Output | 3.3855e-05 | 3.3855e-05 | 3.3855e-05 | 0.0 | 0.00 Modify | 0.22835 | 0.22835 | 0.22835 | 0.0 | 0.28 Other | | 0.03367 | | | 0.04 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 13969 ave 13969 max 13969 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 2.61298e+06 ave 2.61298e+06 max 2.61298e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 2612980 Ave neighs/atom = 653.245 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 312.976971128167, Press = 0.662854464197803 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 16.56 | 16.56 | 16.56 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 33000 -11364.496 -11364.496 -11526.576 -11526.576 313.55449 313.55449 66451.036 66451.036 -8.1212943 -8.1212943 34000 -11367.06 -11367.06 -11529.65 -11529.65 314.5421 314.5421 66430.736 66430.736 97.26141 97.26141 Loop time of 84.5542 on 1 procs for 1000 steps with 4000 atoms Performance: 1.022 ns/day, 23.487 hours/ns, 11.827 timesteps/s 86.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 84.089 | 84.089 | 84.089 | 0.0 | 99.45 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.15129 | 0.15129 | 0.15129 | 0.0 | 0.18 Output | 4.6015e-05 | 4.6015e-05 | 4.6015e-05 | 0.0 | 0.00 Modify | 0.2836 | 0.2836 | 0.2836 | 0.0 | 0.34 Other | | 0.03031 | | | 0.04 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 13969 ave 13969 max 13969 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 2.61209e+06 ave 2.61209e+06 max 2.61209e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 2612090 Ave neighs/atom = 653.023 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 312.927028425557, Press = 0.755136841349734 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 16.56 | 16.56 | 16.56 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 34000 -11367.06 -11367.06 -11529.65 -11529.65 314.5421 314.5421 66430.736 66430.736 97.26141 97.26141 35000 -11366.864 -11366.864 -11527.381 -11527.381 310.53083 310.53083 66461.275 66461.275 -190.89665 -190.89665 Loop time of 85.8156 on 1 procs for 1000 steps with 4000 atoms Performance: 1.007 ns/day, 23.838 hours/ns, 11.653 timesteps/s 85.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 85.405 | 85.405 | 85.405 | 0.0 | 99.52 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.1404 | 0.1404 | 0.1404 | 0.0 | 0.16 Output | 4.7922e-05 | 4.7922e-05 | 4.7922e-05 | 0.0 | 0.00 Modify | 0.23812 | 0.23812 | 0.23812 | 0.0 | 0.28 Other | | 0.03165 | | | 0.04 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 13969 ave 13969 max 13969 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 2.6126e+06 ave 2.6126e+06 max 2.6126e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 2612600 Ave neighs/atom = 653.15 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 312.945869811465, Press = 0.361518416208579 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 16.56 | 16.56 | 16.56 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 35000 -11366.864 -11366.864 -11527.381 -11527.381 310.53083 310.53083 66461.275 66461.275 -190.89665 -190.89665 36000 -11365.489 -11365.489 -11526.786 -11526.786 312.04083 312.04083 66444.425 66444.425 31.750605 31.750605 Loop time of 87.5635 on 1 procs for 1000 steps with 4000 atoms Performance: 0.987 ns/day, 24.323 hours/ns, 11.420 timesteps/s 84.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 87.134 | 87.134 | 87.134 | 0.0 | 99.51 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.12642 | 0.12642 | 0.12642 | 0.0 | 0.14 Output | 4.4107e-05 | 4.4107e-05 | 4.4107e-05 | 0.0 | 0.00 Modify | 0.27153 | 0.27153 | 0.27153 | 0.0 | 0.31 Other | | 0.03111 | | | 0.04 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 13969 ave 13969 max 13969 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 2.61128e+06 ave 2.61128e+06 max 2.61128e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 2611284 Ave neighs/atom = 652.821 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 312.896732461006, Press = 1.27738124584327 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 16.56 | 16.56 | 16.56 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 36000 -11365.489 -11365.489 -11526.786 -11526.786 312.04083 312.04083 66444.425 66444.425 31.750605 31.750605 37000 -11369.54 -11369.54 -11529.145 -11529.145 308.76528 308.76528 66356.859 66356.859 877.38554 877.38554 Loop time of 87.1931 on 1 procs for 1000 steps with 4000 atoms Performance: 0.991 ns/day, 24.220 hours/ns, 11.469 timesteps/s 85.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 86.793 | 86.793 | 86.793 | 0.0 | 99.54 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.13985 | 0.13985 | 0.13985 | 0.0 | 0.16 Output | 3.8862e-05 | 3.8862e-05 | 3.8862e-05 | 0.0 | 0.00 Modify | 0.22876 | 0.22876 | 0.22876 | 0.0 | 0.26 Other | | 0.03122 | | | 0.04 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 13969 ave 13969 max 13969 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 2.6125e+06 ave 2.6125e+06 max 2.6125e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 2612504 Ave neighs/atom = 653.126 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 312.876601568789, Press = -0.104083384869813 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 16.56 | 16.56 | 16.56 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 37000 -11369.54 -11369.54 -11529.145 -11529.145 308.76528 308.76528 66356.859 66356.859 877.38554 877.38554 38000 -11359.826 -11359.826 -11522.569 -11522.569 314.83765 314.83765 66584.77 66584.77 -1315.1442 -1315.1442 Loop time of 86.4722 on 1 procs for 1000 steps with 4000 atoms Performance: 0.999 ns/day, 24.020 hours/ns, 11.564 timesteps/s 85.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 86.036 | 86.036 | 86.036 | 0.0 | 99.50 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.12117 | 0.12117 | 0.12117 | 0.0 | 0.14 Output | 3.7909e-05 | 3.7909e-05 | 3.7909e-05 | 0.0 | 0.00 Modify | 0.27146 | 0.27146 | 0.27146 | 0.0 | 0.31 Other | | 0.04382 | | | 0.05 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 13969 ave 13969 max 13969 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 2.6156e+06 ave 2.6156e+06 max 2.6156e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 2615604 Ave neighs/atom = 653.901 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 312.903752270648, Press = 0.180924850323072 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 16.56 | 16.56 | 16.56 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 38000 -11359.826 -11359.826 -11522.569 -11522.569 314.83765 314.83765 66584.77 66584.77 -1315.1442 -1315.1442 39000 -11368.93 -11368.93 -11528.389 -11528.389 308.48591 308.48591 66385.962 66385.962 578.85459 578.85459 Loop time of 124.625 on 1 procs for 1000 steps with 4000 atoms Performance: 0.693 ns/day, 34.618 hours/ns, 8.024 timesteps/s 58.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 123.94 | 123.94 | 123.94 | 0.0 | 99.45 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.21845 | 0.21845 | 0.21845 | 0.0 | 0.18 Output | 4.9114e-05 | 4.9114e-05 | 4.9114e-05 | 0.0 | 0.00 Modify | 0.42526 | 0.42526 | 0.42526 | 0.0 | 0.34 Other | | 0.04387 | | | 0.04 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 13969 ave 13969 max 13969 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 2.60632e+06 ave 2.60632e+06 max 2.60632e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 2606318 Ave neighs/atom = 651.58 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 312.95633103684, Press = 1.63462727161583 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 16.56 | 16.56 | 16.56 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 39000 -11368.93 -11368.93 -11528.389 -11528.389 308.48591 308.48591 66385.962 66385.962 578.85459 578.85459 40000 -11370.302 -11370.302 -11531.026 -11531.026 310.93079 310.93079 66411.172 66411.172 210.05252 210.05252 Loop time of 123.376 on 1 procs for 1000 steps with 4000 atoms Performance: 0.700 ns/day, 34.271 hours/ns, 8.105 timesteps/s 59.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 122.69 | 122.69 | 122.69 | 0.0 | 99.44 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.21798 | 0.21798 | 0.21798 | 0.0 | 0.18 Output | 4.6968e-05 | 4.6968e-05 | 4.6968e-05 | 0.0 | 0.00 Modify | 0.42888 | 0.42888 | 0.42888 | 0.0 | 0.35 Other | | 0.04359 | | | 0.04 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 13969 ave 13969 max 13969 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 2.61516e+06 ave 2.61516e+06 max 2.61516e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 2615158 Ave neighs/atom = 653.789 Neighbor list builds = 0 Dangerous builds = 0 if "${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