# periodic boundary conditions along all three dimensions boundary p p p # Set neighbor skin variable neigh_skin equal 2.0*${_u_distance} variable neigh_skin equal 2.0*1 neighbor ${neigh_skin} bin neighbor 2 bin # create a supercell with cubic lattice (fcc, bcc, sc, or diamond) # using 10*10*10 conventional (orthogonal) unit cells variable latticeconst_converted equal 5.079688191413879*${_u_distance} variable latticeconst_converted equal 5.079688191413879*1 lattice bcc ${latticeconst_converted} lattice bcc 5.07968819141388 Lattice spacing in x,y,z = 5.07969 5.07969 5.07969 region simbox block 0 10 0 10 0 10 units lattice create_box 1 simbox Created orthogonal box = (0 0 0) to (50.7969 50.7969 50.7969) 1 by 1 by 1 MPI processor grid create_atoms 1 box Created 2000 atoms create_atoms CPU = 0.000484943 secs variable mass_converted equal 137.327*${_u_mass} variable mass_converted equal 137.327*1 kim_interactions Ba #=== BEGIN kim_interactions ================================== pair_style kim Morse_Shifted_GirifalcoWeizer_1959LowCutoff_Ba__MO_143487634619_004 pair_coeff * * Ba #=== END kim_interactions ==================================== mass 1 ${mass_converted} mass 1 137.327 # initial volume variable v equal vol # assign formula variable V0 equal ${v} # evaluate initial value variable V0 equal 131072.373510382 variable V0_metal equal ${V0}/(${_u_distance}*${_u_distance}*${_u_distance}) variable V0_metal equal 131072.373510382/(${_u_distance}*${_u_distance}*${_u_distance}) variable V0_metal equal 131072.373510382/(1*${_u_distance}*${_u_distance}) variable V0_metal equal 131072.373510382/(1*1*${_u_distance}) variable V0_metal equal 131072.373510382/(1*1*1) variable V0_metal_times1000 equal ${V0_metal}*1000 variable V0_metal_times1000 equal 131072.373510382*1000 print "Initial system volume: ${V0_metal} Angstroms^3" Initial system volume: 131072.373510382 Angstroms^3 # set the time step to 0.001 picoseconds variable timestep_converted equal 0.001*${_u_time} variable timestep_converted equal 0.001*1 timestep ${timestep_converted} timestep 0.001 variable temp_converted equal 333.15*${_u_temperature} variable temp_converted equal 333.15*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 333.15 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 333.15 ${temp_converted} ${Tdamp_converted} iso ${press_converted} ${press_converted} ${Pdamp_converted} fix ensemble all npt temp 333.15 333.15 ${Tdamp_converted} iso ${press_converted} ${press_converted} ${Pdamp_converted} fix ensemble all npt temp 333.15 333.15 0.1 iso ${press_converted} ${press_converted} ${Pdamp_converted} fix ensemble all npt temp 333.15 333.15 0.1 iso 0 ${press_converted} ${Pdamp_converted} fix ensemble all npt temp 333.15 333.15 0.1 iso 0 0 ${Pdamp_converted} fix ensemble all npt temp 333.15 333.15 0.1 iso 0 0 1 # compute the time averages of pressure, temperature, and volume, respectively # ignore the first 5000 timesteps variable etotal_metal equal etotal/${_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 "333.15 - 0.2" variable T_up equal "333.15 + 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 = 15.4338 ghost atom cutoff = 15.4338 binsize = 7.7169, bins = 7 7 7 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 15.4338 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Per MPI rank memory allocation (min/avg/max) = 5.424 | 5.424 | 5.424 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 0 -3148.0659 -3148.0659 -3234.1489 -3234.1489 333.15 333.15 131072.37 131072.37 701.49836 701.49836 1000 -3045.8091 -3045.8091 -3133.1191 -3133.1191 337.89867 337.89867 135358.64 135358.64 239.21664 239.21664 Loop time of 23.5269 on 1 procs for 1000 steps with 2000 atoms Performance: 3.672 ns/day, 6.535 hours/ns, 42.504 timesteps/s 64.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 23.106 | 23.106 | 23.106 | 0.0 | 98.21 Neigh | 0.16372 | 0.16372 | 0.16372 | 0.0 | 0.70 Comm | 0.067923 | 0.067923 | 0.067923 | 0.0 | 0.29 Output | 5.1975e-05 | 5.1975e-05 | 5.1975e-05 | 0.0 | 0.00 Modify | 0.17415 | 0.17415 | 0.17415 | 0.0 | 0.74 Other | | 0.01557 | | | 0.07 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6252 ave 6252 max 6252 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: 461182 ave 461182 max 461182 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 461182 Ave neighs/atom = 230.591 Neighbor list builds = 5 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 0, Press = 0 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.424 | 5.424 | 5.424 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 1000 -3045.8091 -3045.8091 -3133.1191 -3133.1191 337.89867 337.89867 135358.64 135358.64 239.21664 239.21664 2000 -3056.2013 -3056.2013 -3143.1382 -3143.1382 336.45475 336.45475 135284.63 135284.63 85.016139 85.016139 Loop time of 18.4852 on 1 procs for 1000 steps with 2000 atoms Performance: 4.674 ns/day, 5.135 hours/ns, 54.097 timesteps/s 80.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 18.13 | 18.13 | 18.13 | 0.0 | 98.08 Neigh | 0.12456 | 0.12456 | 0.12456 | 0.0 | 0.67 Comm | 0.074456 | 0.074456 | 0.074456 | 0.0 | 0.40 Output | 5.1975e-05 | 5.1975e-05 | 5.1975e-05 | 0.0 | 0.00 Modify | 0.14072 | 0.14072 | 0.14072 | 0.0 | 0.76 Other | | 0.01546 | | | 0.08 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6221 ave 6221 max 6221 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 461818 ave 461818 max 461818 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 461818 Ave neighs/atom = 230.909 Neighbor list builds = 5 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 0, Press = 0 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.424 | 5.424 | 5.424 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 2000 -3056.2013 -3056.2013 -3143.1382 -3143.1382 336.45475 336.45475 135284.63 135284.63 85.016139 85.016139 3000 -3056.8245 -3056.8245 -3143.5874 -3143.5874 335.78126 335.78126 135259.35 135259.35 85.452031 85.452031 Loop time of 18.0143 on 1 procs for 1000 steps with 2000 atoms Performance: 4.796 ns/day, 5.004 hours/ns, 55.512 timesteps/s 81.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 17.668 | 17.668 | 17.668 | 0.0 | 98.08 Neigh | 0.10098 | 0.10098 | 0.10098 | 0.0 | 0.56 Comm | 0.077822 | 0.077822 | 0.077822 | 0.0 | 0.43 Output | 4.6015e-05 | 4.6015e-05 | 4.6015e-05 | 0.0 | 0.00 Modify | 0.13915 | 0.13915 | 0.13915 | 0.0 | 0.77 Other | | 0.02795 | | | 0.16 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6221 ave 6221 max 6221 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 461342 ave 461342 max 461342 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 461342 Ave neighs/atom = 230.671 Neighbor list builds = 5 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 0, Press = 0 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.424 | 5.424 | 5.424 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 3000 -3056.8245 -3056.8245 -3143.5874 -3143.5874 335.78126 335.78126 135259.35 135259.35 85.452031 85.452031 4000 -3055.9397 -3055.9397 -3142.9756 -3142.9756 336.83792 336.83792 135242.88 135242.88 99.776509 99.776509 Loop time of 20.809 on 1 procs for 1000 steps with 2000 atoms Performance: 4.152 ns/day, 5.780 hours/ns, 48.056 timesteps/s 71.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 20.397 | 20.397 | 20.397 | 0.0 | 98.02 Neigh | 0.15616 | 0.15616 | 0.15616 | 0.0 | 0.75 Comm | 0.055508 | 0.055508 | 0.055508 | 0.0 | 0.27 Output | 5.1975e-05 | 5.1975e-05 | 5.1975e-05 | 0.0 | 0.00 Modify | 0.17915 | 0.17915 | 0.17915 | 0.0 | 0.86 Other | | 0.02063 | | | 0.10 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6290 ave 6290 max 6290 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 462374 ave 462374 max 462374 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 462374 Ave neighs/atom = 231.187 Neighbor list builds = 5 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 0, Press = 0 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.424 | 5.424 | 5.424 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 4000 -3055.9397 -3055.9397 -3142.9756 -3142.9756 336.83792 336.83792 135242.88 135242.88 99.776509 99.776509 5000 -3055.9925 -3055.9925 -3144.8317 -3144.8317 343.81681 343.81681 135071.02 135071.02 182.51198 182.51198 Loop time of 20.5463 on 1 procs for 1000 steps with 2000 atoms Performance: 4.205 ns/day, 5.707 hours/ns, 48.671 timesteps/s 72.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 20.163 | 20.163 | 20.163 | 0.0 | 98.14 Neigh | 0.13437 | 0.13437 | 0.13437 | 0.0 | 0.65 Comm | 0.052841 | 0.052841 | 0.052841 | 0.0 | 0.26 Output | 7.2956e-05 | 7.2956e-05 | 7.2956e-05 | 0.0 | 0.00 Modify | 0.1803 | 0.1803 | 0.1803 | 0.0 | 0.88 Other | | 0.01535 | | | 0.07 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6204 ave 6204 max 6204 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 462348 ave 462348 max 462348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 462348 Ave neighs/atom = 231.174 Neighbor list builds = 5 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 340.790021860955, Press = -2.80647323194372 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.424 | 5.424 | 5.424 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 5000 -3055.9925 -3055.9925 -3144.8317 -3144.8317 343.81681 343.81681 135071.02 135071.02 182.51198 182.51198 6000 -3056.9986 -3056.9986 -3144.2902 -3144.2902 337.82781 337.82781 134928.31 134928.31 269.73934 269.73934 Loop time of 24.9388 on 1 procs for 1000 steps with 2000 atoms Performance: 3.464 ns/day, 6.927 hours/ns, 40.098 timesteps/s 60.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 24.416 | 24.416 | 24.416 | 0.0 | 97.90 Neigh | 0.19585 | 0.19585 | 0.19585 | 0.0 | 0.79 Comm | 0.099653 | 0.099653 | 0.099653 | 0.0 | 0.40 Output | 4.1008e-05 | 4.1008e-05 | 4.1008e-05 | 0.0 | 0.00 Modify | 0.19442 | 0.19442 | 0.19442 | 0.0 | 0.78 Other | | 0.03278 | | | 0.13 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6144 ave 6144 max 6144 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 462712 ave 462712 max 462712 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 462712 Ave neighs/atom = 231.356 Neighbor list builds = 5 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 333.119192280479, Press = -0.227495297810328 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.424 | 5.424 | 5.424 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 6000 -3056.9986 -3056.9986 -3144.2902 -3144.2902 337.82781 337.82781 134928.31 134928.31 269.73934 269.73934 7000 -3057.9786 -3057.9786 -3143.0621 -3143.0621 329.28201 329.28201 135014.86 135014.86 222.41082 222.41082 Loop time of 19.0742 on 1 procs for 1000 steps with 2000 atoms Performance: 4.530 ns/day, 5.298 hours/ns, 52.427 timesteps/s 78.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 18.641 | 18.641 | 18.641 | 0.0 | 97.73 Neigh | 0.15369 | 0.15369 | 0.15369 | 0.0 | 0.81 Comm | 0.068585 | 0.068585 | 0.068585 | 0.0 | 0.36 Output | 3.6955e-05 | 3.6955e-05 | 3.6955e-05 | 0.0 | 0.00 Modify | 0.19516 | 0.19516 | 0.19516 | 0.0 | 1.02 Other | | 0.01557 | | | 0.08 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6344 ave 6344 max 6344 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 465994 ave 465994 max 465994 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 465994 Ave neighs/atom = 232.997 Neighbor list builds = 6 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 332.31396932629, Press = 1.19862523958768 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.424 | 5.424 | 5.424 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 7000 -3057.9786 -3057.9786 -3143.0621 -3143.0621 329.28201 329.28201 135014.86 135014.86 222.41082 222.41082 8000 -3057.0461 -3057.0461 -3143.634 -3143.634 335.10427 335.10427 135016.79 135016.79 233.4348 233.4348 Loop time of 21.9789 on 1 procs for 1000 steps with 2000 atoms Performance: 3.931 ns/day, 6.105 hours/ns, 45.498 timesteps/s 68.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 21.511 | 21.511 | 21.511 | 0.0 | 97.87 Neigh | 0.10698 | 0.10698 | 0.10698 | 0.0 | 0.49 Comm | 0.096969 | 0.096969 | 0.096969 | 0.0 | 0.44 Output | 5.0783e-05 | 5.0783e-05 | 5.0783e-05 | 0.0 | 0.00 Modify | 0.24877 | 0.24877 | 0.24877 | 0.0 | 1.13 Other | | 0.01547 | | | 0.07 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6198 ave 6198 max 6198 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 461864 ave 461864 max 461864 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 461864 Ave neighs/atom = 230.932 Neighbor list builds = 5 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 332.134610837961, Press = 2.06047184394577 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.424 | 5.424 | 5.424 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 8000 -3057.0461 -3057.0461 -3143.634 -3143.634 335.10427 335.10427 135016.79 135016.79 233.4348 233.4348 9000 -3057.3041 -3057.3041 -3144.5046 -3144.5046 337.47491 337.47491 135084.95 135084.95 160.57844 160.57844 Loop time of 19.1566 on 1 procs for 1000 steps with 2000 atoms Performance: 4.510 ns/day, 5.321 hours/ns, 52.201 timesteps/s 78.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 18.801 | 18.801 | 18.801 | 0.0 | 98.14 Neigh | 0.10366 | 0.10366 | 0.10366 | 0.0 | 0.54 Comm | 0.067003 | 0.067003 | 0.067003 | 0.0 | 0.35 Output | 4.1008e-05 | 4.1008e-05 | 4.1008e-05 | 0.0 | 0.00 Modify | 0.15173 | 0.15173 | 0.15173 | 0.0 | 0.79 Other | | 0.03349 | | | 0.17 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6268 ave 6268 max 6268 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 465700 ave 465700 max 465700 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 465700 Ave neighs/atom = 232.85 Neighbor list builds = 5 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 332.117742536959, Press = 1.78879786581166 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.424 | 5.424 | 5.424 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 9000 -3057.3041 -3057.3041 -3144.5046 -3144.5046 337.47491 337.47491 135084.95 135084.95 160.57844 160.57844 10000 -3058.2893 -3058.2893 -3145.512 -3145.512 337.56103 337.56103 135215.7 135215.7 67.040036 67.040036 Loop time of 19.7902 on 1 procs for 1000 steps with 2000 atoms Performance: 4.366 ns/day, 5.497 hours/ns, 50.530 timesteps/s 76.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 19.403 | 19.403 | 19.403 | 0.0 | 98.04 Neigh | 0.1182 | 0.1182 | 0.1182 | 0.0 | 0.60 Comm | 0.054512 | 0.054512 | 0.054512 | 0.0 | 0.28 Output | 7.2002e-05 | 7.2002e-05 | 7.2002e-05 | 0.0 | 0.00 Modify | 0.18634 | 0.18634 | 0.18634 | 0.0 | 0.94 Other | | 0.0285 | | | 0.14 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6295 ave 6295 max 6295 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 465736 ave 465736 max 465736 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 465736 Ave neighs/atom = 232.868 Neighbor list builds = 5 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 332.274318834702, Press = 1.21810737400515 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.424 | 5.424 | 5.424 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 10000 -3058.2893 -3058.2893 -3145.512 -3145.512 337.56103 337.56103 135215.7 135215.7 67.040036 67.040036 11000 -3059.081 -3059.081 -3144.4697 -3144.4697 330.46319 330.46319 135079.1 135079.1 151.44336 151.44336 Loop time of 20.635 on 1 procs for 1000 steps with 2000 atoms Performance: 4.187 ns/day, 5.732 hours/ns, 48.461 timesteps/s 73.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 20.207 | 20.207 | 20.207 | 0.0 | 97.93 Neigh | 0.13479 | 0.13479 | 0.13479 | 0.0 | 0.65 Comm | 0.092396 | 0.092396 | 0.092396 | 0.0 | 0.45 Output | 4.1008e-05 | 4.1008e-05 | 4.1008e-05 | 0.0 | 0.00 Modify | 0.18491 | 0.18491 | 0.18491 | 0.0 | 0.90 Other | | 0.01571 | | | 0.08 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6229 ave 6229 max 6229 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 466404 ave 466404 max 466404 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 466404 Ave neighs/atom = 233.202 Neighbor list builds = 5 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 332.535443868777, Press = 0.880279955125059 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.424 | 5.424 | 5.424 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 11000 -3059.081 -3059.081 -3144.4697 -3144.4697 330.46319 330.46319 135079.1 135079.1 151.44336 151.44336 12000 -3058.2591 -3058.2591 -3145.1844 -3145.1844 336.40958 336.40958 135044.77 135044.77 167.34409 167.34409 Loop time of 18.308 on 1 procs for 1000 steps with 2000 atoms Performance: 4.719 ns/day, 5.086 hours/ns, 54.621 timesteps/s 82.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 17.953 | 17.953 | 17.953 | 0.0 | 98.06 Neigh | 0.12414 | 0.12414 | 0.12414 | 0.0 | 0.68 Comm | 0.054215 | 0.054215 | 0.054215 | 0.0 | 0.30 Output | 3.2187e-05 | 3.2187e-05 | 3.2187e-05 | 0.0 | 0.00 Modify | 0.16068 | 0.16068 | 0.16068 | 0.0 | 0.88 Other | | 0.01559 | | | 0.09 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6269 ave 6269 max 6269 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 465112 ave 465112 max 465112 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 465112 Ave neighs/atom = 232.556 Neighbor list builds = 5 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 332.709725263665, Press = 0.998218894487341 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.424 | 5.424 | 5.424 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 12000 -3058.2591 -3058.2591 -3145.1844 -3145.1844 336.40958 336.40958 135044.77 135044.77 167.34409 167.34409 13000 -3057.0371 -3057.0371 -3147.8248 -3147.8248 351.35777 351.35777 134849.72 134849.72 283.43876 283.43876 Loop time of 18.5463 on 1 procs for 1000 steps with 2000 atoms Performance: 4.659 ns/day, 5.152 hours/ns, 53.919 timesteps/s 79.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 18.165 | 18.165 | 18.165 | 0.0 | 97.95 Neigh | 0.094441 | 0.094441 | 0.094441 | 0.0 | 0.51 Comm | 0.10505 | 0.10505 | 0.10505 | 0.0 | 0.57 Output | 3.0041e-05 | 3.0041e-05 | 3.0041e-05 | 0.0 | 0.00 Modify | 0.16627 | 0.16627 | 0.16627 | 0.0 | 0.90 Other | | 0.01521 | | | 0.08 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6333 ave 6333 max 6333 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 464590 ave 464590 max 464590 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 464590 Ave neighs/atom = 232.295 Neighbor list builds = 5 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 332.704707670022, Press = 0.974160867949669 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.424 | 5.424 | 5.424 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 13000 -3057.0371 -3057.0371 -3147.8248 -3147.8248 351.35777 351.35777 134849.72 134849.72 283.43876 283.43876 14000 -3057.2357 -3057.2357 -3143.4133 -3143.4133 333.51606 333.51606 134814.53 134814.53 348.30545 348.30545 Loop time of 18.1588 on 1 procs for 1000 steps with 2000 atoms Performance: 4.758 ns/day, 5.044 hours/ns, 55.070 timesteps/s 83.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 17.818 | 17.818 | 17.818 | 0.0 | 98.13 Neigh | 0.1411 | 0.1411 | 0.1411 | 0.0 | 0.78 Comm | 0.053165 | 0.053165 | 0.053165 | 0.0 | 0.29 Output | 4.0054e-05 | 4.0054e-05 | 4.0054e-05 | 0.0 | 0.00 Modify | 0.13069 | 0.13069 | 0.13069 | 0.0 | 0.72 Other | | 0.01537 | | | 0.08 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6299 ave 6299 max 6299 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 468548 ave 468548 max 468548 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 468548 Ave neighs/atom = 234.274 Neighbor list builds = 6 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 332.752466372328, Press = 1.0093179899559 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.424 | 5.424 | 5.424 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 14000 -3057.2357 -3057.2357 -3143.4133 -3143.4133 333.51606 333.51606 134814.53 134814.53 348.30545 348.30545 15000 -3055.9663 -3055.9663 -3142.7522 -3142.7522 335.87023 335.87023 134929.57 134929.57 271.56218 271.56218 Loop time of 19.444 on 1 procs for 1000 steps with 2000 atoms Performance: 4.444 ns/day, 5.401 hours/ns, 51.430 timesteps/s 77.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 19.047 | 19.047 | 19.047 | 0.0 | 97.96 Neigh | 0.13227 | 0.13227 | 0.13227 | 0.0 | 0.68 Comm | 0.073855 | 0.073855 | 0.073855 | 0.0 | 0.38 Output | 3.7909e-05 | 3.7909e-05 | 3.7909e-05 | 0.0 | 0.00 Modify | 0.17546 | 0.17546 | 0.17546 | 0.0 | 0.90 Other | | 0.01561 | | | 0.08 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6159 ave 6159 max 6159 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 463554 ave 463554 max 463554 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 463554 Ave neighs/atom = 231.777 Neighbor list builds = 5 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 332.799563094067, Press = 1.00891256559655 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.424 | 5.424 | 5.424 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 15000 -3055.9663 -3055.9663 -3142.7522 -3142.7522 335.87023 335.87023 134929.57 134929.57 271.56218 271.56218 16000 -3055.9736 -3055.9736 -3144.8605 -3144.8605 344.00143 344.00143 135192.54 135192.54 86.78914 86.78914 Loop time of 19.3168 on 1 procs for 1000 steps with 2000 atoms Performance: 4.473 ns/day, 5.366 hours/ns, 51.768 timesteps/s 78.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 18.898 | 18.898 | 18.898 | 0.0 | 97.83 Neigh | 0.13979 | 0.13979 | 0.13979 | 0.0 | 0.72 Comm | 0.053064 | 0.053064 | 0.053064 | 0.0 | 0.27 Output | 3.8147e-05 | 3.8147e-05 | 3.8147e-05 | 0.0 | 0.00 Modify | 0.21071 | 0.21071 | 0.21071 | 0.0 | 1.09 Other | | 0.0155 | | | 0.08 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6268 ave 6268 max 6268 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 464730 ave 464730 max 464730 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 464730 Ave neighs/atom = 232.365 Neighbor list builds = 5 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 332.803349109753, Press = 0.906118183715011 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.424 | 5.424 | 5.424 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 16000 -3055.9736 -3055.9736 -3144.8605 -3144.8605 344.00143 344.00143 135192.54 135192.54 86.78914 86.78914 17000 -3059.8443 -3059.8443 -3146.8133 -3146.8133 336.57891 336.57891 135159.95 135159.95 75.141026 75.141026 Loop time of 17.8161 on 1 procs for 1000 steps with 2000 atoms Performance: 4.850 ns/day, 4.949 hours/ns, 56.129 timesteps/s 83.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 17.443 | 17.443 | 17.443 | 0.0 | 97.91 Neigh | 0.11541 | 0.11541 | 0.11541 | 0.0 | 0.65 Comm | 0.091488 | 0.091488 | 0.091488 | 0.0 | 0.51 Output | 3.8862e-05 | 3.8862e-05 | 3.8862e-05 | 0.0 | 0.00 Modify | 0.145 | 0.145 | 0.145 | 0.0 | 0.81 Other | | 0.02126 | | | 0.12 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6290 ave 6290 max 6290 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 466690 ave 466690 max 466690 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 466690 Ave neighs/atom = 233.345 Neighbor list builds = 5 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 332.711000385529, Press = 1.01706820482649 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.424 | 5.424 | 5.424 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 17000 -3059.8443 -3059.8443 -3146.8133 -3146.8133 336.57891 336.57891 135159.95 135159.95 75.141026 75.141026 18000 -3058.0459 -3058.0459 -3146.9498 -3146.9498 344.06744 344.06744 135059.99 135059.99 144.13235 144.13235 Loop time of 20.7742 on 1 procs for 1000 steps with 2000 atoms Performance: 4.159 ns/day, 5.771 hours/ns, 48.137 timesteps/s 71.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 20.422 | 20.422 | 20.422 | 0.0 | 98.30 Neigh | 0.11238 | 0.11238 | 0.11238 | 0.0 | 0.54 Comm | 0.052749 | 0.052749 | 0.052749 | 0.0 | 0.25 Output | 3.8147e-05 | 3.8147e-05 | 3.8147e-05 | 0.0 | 0.00 Modify | 0.17173 | 0.17173 | 0.17173 | 0.0 | 0.83 Other | | 0.01545 | | | 0.07 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6266 ave 6266 max 6266 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 466234 ave 466234 max 466234 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 466234 Ave neighs/atom = 233.117 Neighbor list builds = 5 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 332.819423863878, Press = 0.945893253816276 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.424 | 5.424 | 5.424 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 18000 -3058.0459 -3058.0459 -3146.9498 -3146.9498 344.06744 344.06744 135059.99 135059.99 144.13235 144.13235 19000 -3057.2868 -3057.2868 -3145.5377 -3145.5377 341.54002 341.54002 135089.37 135089.37 140.2344 140.2344 Loop time of 20.5326 on 1 procs for 1000 steps with 2000 atoms Performance: 4.208 ns/day, 5.704 hours/ns, 48.703 timesteps/s 74.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 20.133 | 20.133 | 20.133 | 0.0 | 98.05 Neigh | 0.1587 | 0.1587 | 0.1587 | 0.0 | 0.77 Comm | 0.066391 | 0.066391 | 0.066391 | 0.0 | 0.32 Output | 4.1008e-05 | 4.1008e-05 | 4.1008e-05 | 0.0 | 0.00 Modify | 0.14584 | 0.14584 | 0.14584 | 0.0 | 0.71 Other | | 0.02877 | | | 0.14 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6330 ave 6330 max 6330 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 467560 ave 467560 max 467560 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 467560 Ave neighs/atom = 233.78 Neighbor list builds = 5 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 333.009494578075, Press = 0.85512810364991 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.424 | 5.424 | 5.424 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 19000 -3057.2868 -3057.2868 -3145.5377 -3145.5377 341.54002 341.54002 135089.37 135089.37 140.2344 140.2344 20000 -3058.3184 -3058.3184 -3146.3375 -3146.3375 340.64298 340.64298 134835.77 134835.77 279.89615 279.89615 Loop time of 17.4309 on 1 procs for 1000 steps with 2000 atoms Performance: 4.957 ns/day, 4.842 hours/ns, 57.369 timesteps/s 87.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 17.108 | 17.108 | 17.108 | 0.0 | 98.15 Neigh | 0.10605 | 0.10605 | 0.10605 | 0.0 | 0.61 Comm | 0.065877 | 0.065877 | 0.065877 | 0.0 | 0.38 Output | 3.0994e-05 | 3.0994e-05 | 3.0994e-05 | 0.0 | 0.00 Modify | 0.13384 | 0.13384 | 0.13384 | 0.0 | 0.77 Other | | 0.01701 | | | 0.10 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6323 ave 6323 max 6323 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 466856 ave 466856 max 466856 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 466856 Ave neighs/atom = 233.428 Neighbor list builds = 5 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 332.890127860205, Press = 0.747754920903369 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.424 | 5.424 | 5.424 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 20000 -3058.3184 -3058.3184 -3146.3375 -3146.3375 340.64298 340.64298 134835.77 134835.77 279.89615 279.89615 21000 -3055.6129 -3055.6129 -3142.9705 -3142.9705 338.08304 338.08304 134862.49 134862.49 336.85825 336.85825 Loop time of 18.6391 on 1 procs for 1000 steps with 2000 atoms Performance: 4.635 ns/day, 5.178 hours/ns, 53.651 timesteps/s 80.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 18.33 | 18.33 | 18.33 | 0.0 | 98.34 Neigh | 0.12004 | 0.12004 | 0.12004 | 0.0 | 0.64 Comm | 0.053044 | 0.053044 | 0.053044 | 0.0 | 0.28 Output | 3.8147e-05 | 3.8147e-05 | 3.8147e-05 | 0.0 | 0.00 Modify | 0.12049 | 0.12049 | 0.12049 | 0.0 | 0.65 Other | | 0.0157 | | | 0.08 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6228 ave 6228 max 6228 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 466104 ave 466104 max 466104 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 466104 Ave neighs/atom = 233.052 Neighbor list builds = 5 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 332.801433156126, Press = 1.21945337358834 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.424 | 5.424 | 5.424 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 21000 -3055.6129 -3055.6129 -3142.9705 -3142.9705 338.08304 338.08304 134862.49 134862.49 336.85825 336.85825 22000 -3060.3816 -3060.3816 -3145.2686 -3145.2686 328.52172 328.52172 135004.66 135004.66 181.75081 181.75081 Loop time of 18.7907 on 1 procs for 1000 steps with 2000 atoms Performance: 4.598 ns/day, 5.220 hours/ns, 53.218 timesteps/s 79.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 18.399 | 18.399 | 18.399 | 0.0 | 97.92 Neigh | 0.12309 | 0.12309 | 0.12309 | 0.0 | 0.66 Comm | 0.063496 | 0.063496 | 0.063496 | 0.0 | 0.34 Output | 3.9101e-05 | 3.9101e-05 | 3.9101e-05 | 0.0 | 0.00 Modify | 0.1585 | 0.1585 | 0.1585 | 0.0 | 0.84 Other | | 0.0463 | | | 0.25 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6301 ave 6301 max 6301 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 466242 ave 466242 max 466242 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 466242 Ave neighs/atom = 233.121 Neighbor list builds = 5 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 332.857569733849, Press = 0.853398142222242 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.424 | 5.424 | 5.424 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 22000 -3060.3816 -3060.3816 -3145.2686 -3145.2686 328.52172 328.52172 135004.66 135004.66 181.75081 181.75081 23000 -3058.615 -3058.615 -3146.6591 -3146.6591 340.73971 340.73971 135259.55 135259.55 32.537126 32.537126 Loop time of 17.5776 on 1 procs for 1000 steps with 2000 atoms Performance: 4.915 ns/day, 4.883 hours/ns, 56.891 timesteps/s 84.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 17.253 | 17.253 | 17.253 | 0.0 | 98.15 Neigh | 0.1138 | 0.1138 | 0.1138 | 0.0 | 0.65 Comm | 0.052743 | 0.052743 | 0.052743 | 0.0 | 0.30 Output | 3.8147e-05 | 3.8147e-05 | 3.8147e-05 | 0.0 | 0.00 Modify | 0.14049 | 0.14049 | 0.14049 | 0.0 | 0.80 Other | | 0.01781 | | | 0.10 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6312 ave 6312 max 6312 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 465956 ave 465956 max 465956 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 465956 Ave neighs/atom = 232.978 Neighbor list builds = 5 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 332.819568121772, Press = 0.758343517930737 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.424 | 5.424 | 5.424 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 23000 -3058.615 -3058.615 -3146.6591 -3146.6591 340.73971 340.73971 135259.55 135259.55 32.537126 32.537126 24000 -3054.9657 -3054.9657 -3141.6264 -3141.6264 335.38584 335.38584 135364.11 135364.11 48.166191 48.166191 Loop time of 17.6864 on 1 procs for 1000 steps with 2000 atoms Performance: 4.885 ns/day, 4.913 hours/ns, 56.540 timesteps/s 84.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 17.345 | 17.345 | 17.345 | 0.0 | 98.07 Neigh | 0.10057 | 0.10057 | 0.10057 | 0.0 | 0.57 Comm | 0.061035 | 0.061035 | 0.061035 | 0.0 | 0.35 Output | 5.6028e-05 | 5.6028e-05 | 5.6028e-05 | 0.0 | 0.00 Modify | 0.14659 | 0.14659 | 0.14659 | 0.0 | 0.83 Other | | 0.03342 | | | 0.19 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6182 ave 6182 max 6182 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 465908 ave 465908 max 465908 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 465908 Ave neighs/atom = 232.954 Neighbor list builds = 5 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 332.889286335847, Press = 0.884925413283429 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.424 | 5.424 | 5.424 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 24000 -3054.9657 -3054.9657 -3141.6264 -3141.6264 335.38584 335.38584 135364.11 135364.11 48.166191 48.166191 25000 -3058.2496 -3058.2496 -3144.0694 -3144.0694 332.13131 332.13131 135242.55 135242.55 54.88269 54.88269 Loop time of 18.3818 on 1 procs for 1000 steps with 2000 atoms Performance: 4.700 ns/day, 5.106 hours/ns, 54.402 timesteps/s 81.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 17.986 | 17.986 | 17.986 | 0.0 | 97.85 Neigh | 0.14588 | 0.14588 | 0.14588 | 0.0 | 0.79 Comm | 0.071643 | 0.071643 | 0.071643 | 0.0 | 0.39 Output | 3.5048e-05 | 3.5048e-05 | 3.5048e-05 | 0.0 | 0.00 Modify | 0.16322 | 0.16322 | 0.16322 | 0.0 | 0.89 Other | | 0.01519 | | | 0.08 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6360 ave 6360 max 6360 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 466400 ave 466400 max 466400 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 466400 Ave neighs/atom = 233.2 Neighbor list builds = 6 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 333.012180102719, Press = 0.629296930533121 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.424 | 5.424 | 5.424 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 25000 -3058.2496 -3058.2496 -3144.0694 -3144.0694 332.13131 332.13131 135242.55 135242.55 54.88269 54.88269 26000 -3057.4159 -3057.4159 -3143.461 -3143.461 333.00318 333.00318 135396.55 135396.55 -8.5784018 -8.5784018 Loop time of 18.5171 on 1 procs for 1000 steps with 2000 atoms Performance: 4.666 ns/day, 5.144 hours/ns, 54.004 timesteps/s 80.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 18.139 | 18.139 | 18.139 | 0.0 | 97.96 Neigh | 0.1351 | 0.1351 | 0.1351 | 0.0 | 0.73 Comm | 0.052739 | 0.052739 | 0.052739 | 0.0 | 0.28 Output | 4.1008e-05 | 4.1008e-05 | 4.1008e-05 | 0.0 | 0.00 Modify | 0.17513 | 0.17513 | 0.17513 | 0.0 | 0.95 Other | | 0.01531 | | | 0.08 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6334 ave 6334 max 6334 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 465998 ave 465998 max 465998 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 465998 Ave neighs/atom = 232.999 Neighbor list builds = 5 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 333.078909219157, Press = 0.818575107125353 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.424 | 5.424 | 5.424 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 26000 -3057.4159 -3057.4159 -3143.461 -3143.461 333.00318 333.00318 135396.55 135396.55 -8.5784018 -8.5784018 27000 -3059.1769 -3059.1769 -3143.9716 -3143.9716 328.16431 328.16431 135675.52 135675.52 -184.59257 -184.59257 Loop time of 18.4307 on 1 procs for 1000 steps with 2000 atoms Performance: 4.688 ns/day, 5.120 hours/ns, 54.257 timesteps/s 81.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 18.09 | 18.09 | 18.09 | 0.0 | 98.15 Neigh | 0.11309 | 0.11309 | 0.11309 | 0.0 | 0.61 Comm | 0.091171 | 0.091171 | 0.091171 | 0.0 | 0.49 Output | 3.0994e-05 | 3.0994e-05 | 3.0994e-05 | 0.0 | 0.00 Modify | 0.1214 | 0.1214 | 0.1214 | 0.0 | 0.66 Other | | 0.01545 | | | 0.08 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6267 ave 6267 max 6267 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 466874 ave 466874 max 466874 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 466874 Ave neighs/atom = 233.437 Neighbor list builds = 5 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 333.164186280923, Press = 0.901948483350384 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.424 | 5.424 | 5.424 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 27000 -3059.1769 -3059.1769 -3143.9716 -3143.9716 328.16431 328.16431 135675.52 135675.52 -184.59257 -184.59257 28000 -3055.2283 -3055.2283 -3145.0675 -3145.0675 347.68681 347.68681 135867.54 135867.54 -286.12954 -286.12954 Loop time of 19.4805 on 1 procs for 1000 steps with 2000 atoms Performance: 4.435 ns/day, 5.411 hours/ns, 51.333 timesteps/s 77.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 19.09 | 19.09 | 19.09 | 0.0 | 97.99 Neigh | 0.099382 | 0.099382 | 0.099382 | 0.0 | 0.51 Comm | 0.13602 | 0.13602 | 0.13602 | 0.0 | 0.70 Output | 4.0054e-05 | 4.0054e-05 | 4.0054e-05 | 0.0 | 0.00 Modify | 0.13934 | 0.13934 | 0.13934 | 0.0 | 0.72 Other | | 0.01585 | | | 0.08 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6347 ave 6347 max 6347 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 465562 ave 465562 max 465562 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 465562 Ave neighs/atom = 232.781 Neighbor list builds = 5 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 333.255849469869, Press = 0.812376585541695 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.424 | 5.424 | 5.424 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 28000 -3055.2283 -3055.2283 -3145.0675 -3145.0675 347.68681 347.68681 135867.54 135867.54 -286.12954 -286.12954 29000 -3056.4017 -3056.4017 -3141.0579 -3141.0579 327.62845 327.62845 135714.82 135714.82 -155.19629 -155.19629 Loop time of 17.874 on 1 procs for 1000 steps with 2000 atoms Performance: 4.834 ns/day, 4.965 hours/ns, 55.947 timesteps/s 85.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 17.48 | 17.48 | 17.48 | 0.0 | 97.80 Neigh | 0.17655 | 0.17655 | 0.17655 | 0.0 | 0.99 Comm | 0.06663 | 0.06663 | 0.06663 | 0.0 | 0.37 Output | 4.1008e-05 | 4.1008e-05 | 4.1008e-05 | 0.0 | 0.00 Modify | 0.13485 | 0.13485 | 0.13485 | 0.0 | 0.75 Other | | 0.01553 | | | 0.09 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6258 ave 6258 max 6258 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 461540 ave 461540 max 461540 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 461540 Ave neighs/atom = 230.77 Neighbor list builds = 6 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 333.340629543272, Press = 0.55841702016516 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.424 | 5.424 | 5.424 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 29000 -3056.4017 -3056.4017 -3141.0579 -3141.0579 327.62845 327.62845 135714.82 135714.82 -155.19629 -155.19629 30000 -3056.8821 -3056.8821 -3141.3812 -3141.3812 327.01999 327.01999 135650.82 135650.82 -142.64915 -142.64915 Loop time of 17.762 on 1 procs for 1000 steps with 2000 atoms Performance: 4.864 ns/day, 4.934 hours/ns, 56.300 timesteps/s 83.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 17.476 | 17.476 | 17.476 | 0.0 | 98.39 Neigh | 0.092536 | 0.092536 | 0.092536 | 0.0 | 0.52 Comm | 0.052878 | 0.052878 | 0.052878 | 0.0 | 0.30 Output | 3.6955e-05 | 3.6955e-05 | 3.6955e-05 | 0.0 | 0.00 Modify | 0.12545 | 0.12545 | 0.12545 | 0.0 | 0.71 Other | | 0.0155 | | | 0.09 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6271 ave 6271 max 6271 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 465384 ave 465384 max 465384 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 465384 Ave neighs/atom = 232.692 Neighbor list builds = 5 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 333.29899445789, Press = 0.50356989661969 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.424 | 5.424 | 5.424 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 30000 -3056.8821 -3056.8821 -3141.3812 -3141.3812 327.01999 327.01999 135650.82 135650.82 -142.64915 -142.64915 31000 -3057.8048 -3057.8048 -3143.5357 -3143.5357 331.78775 331.78775 135781.14 135781.14 -250.27031 -250.27031 Loop time of 17.4606 on 1 procs for 1000 steps with 2000 atoms Performance: 4.948 ns/day, 4.850 hours/ns, 57.272 timesteps/s 85.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 17.125 | 17.125 | 17.125 | 0.0 | 98.08 Neigh | 0.13422 | 0.13422 | 0.13422 | 0.0 | 0.77 Comm | 0.052682 | 0.052682 | 0.052682 | 0.0 | 0.30 Output | 6.1989e-05 | 6.1989e-05 | 6.1989e-05 | 0.0 | 0.00 Modify | 0.13305 | 0.13305 | 0.13305 | 0.0 | 0.76 Other | | 0.01529 | | | 0.09 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6213 ave 6213 max 6213 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 462690 ave 462690 max 462690 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 462690 Ave neighs/atom = 231.345 Neighbor list builds = 6 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 333.356494423958, Press = 0.286654024061601 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.424 | 5.424 | 5.424 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 31000 -3057.8048 -3057.8048 -3143.5357 -3143.5357 331.78775 331.78775 135781.14 135781.14 -250.27031 -250.27031 32000 -3057.0833 -3057.0833 -3142.9085 -3142.9085 332.15234 332.15234 135726.31 135726.31 -204.45584 -204.45584 Loop time of 18.8599 on 1 procs for 1000 steps with 2000 atoms Performance: 4.581 ns/day, 5.239 hours/ns, 53.023 timesteps/s 79.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 18.484 | 18.484 | 18.484 | 0.0 | 98.01 Neigh | 0.1099 | 0.1099 | 0.1099 | 0.0 | 0.58 Comm | 0.066504 | 0.066504 | 0.066504 | 0.0 | 0.35 Output | 3.7909e-05 | 3.7909e-05 | 3.7909e-05 | 0.0 | 0.00 Modify | 0.16596 | 0.16596 | 0.16596 | 0.0 | 0.88 Other | | 0.03371 | | | 0.18 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6255 ave 6255 max 6255 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 462060 ave 462060 max 462060 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 462060 Ave neighs/atom = 231.03 Neighbor list builds = 6 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 333.305087513087, Press = 0.290862667746251 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.424 | 5.424 | 5.424 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 32000 -3057.0833 -3057.0833 -3142.9085 -3142.9085 332.15234 332.15234 135726.31 135726.31 -204.45584 -204.45584 33000 -3055.0781 -3055.0781 -3143.5319 -3143.5319 342.3252 342.3252 135882.41 135882.41 -277.95772 -277.95772 Loop time of 16.2926 on 1 procs for 1000 steps with 2000 atoms Performance: 5.303 ns/day, 4.526 hours/ns, 61.378 timesteps/s 91.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 15.997 | 15.997 | 15.997 | 0.0 | 98.19 Neigh | 0.094815 | 0.094815 | 0.094815 | 0.0 | 0.58 Comm | 0.052995 | 0.052995 | 0.052995 | 0.0 | 0.33 Output | 5.722e-05 | 5.722e-05 | 5.722e-05 | 0.0 | 0.00 Modify | 0.13237 | 0.13237 | 0.13237 | 0.0 | 0.81 Other | | 0.0154 | | | 0.09 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6294 ave 6294 max 6294 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 465834 ave 465834 max 465834 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 465834 Ave neighs/atom = 232.917 Neighbor list builds = 5 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 333.321391146083, Press = 0.248571387171277 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.424 | 5.424 | 5.424 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 33000 -3055.0781 -3055.0781 -3143.5319 -3143.5319 342.3252 342.3252 135882.41 135882.41 -277.95772 -277.95772 34000 -3057.1785 -3057.1785 -3143.0985 -3143.0985 332.51948 332.51948 135712.3 135712.3 -198.61307 -198.61307 Loop time of 15.7332 on 1 procs for 1000 steps with 2000 atoms Performance: 5.492 ns/day, 4.370 hours/ns, 63.560 timesteps/s 95.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 15.414 | 15.414 | 15.414 | 0.0 | 97.97 Neigh | 0.1171 | 0.1171 | 0.1171 | 0.0 | 0.74 Comm | 0.065948 | 0.065948 | 0.065948 | 0.0 | 0.42 Output | 5.3167e-05 | 5.3167e-05 | 5.3167e-05 | 0.0 | 0.00 Modify | 0.12032 | 0.12032 | 0.12032 | 0.0 | 0.76 Other | | 0.0155 | | | 0.10 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6242 ave 6242 max 6242 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 461896 ave 461896 max 461896 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 461896 Ave neighs/atom = 230.948 Neighbor list builds = 6 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 333.315909421389, Press = 0.244907072403989 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.424 | 5.424 | 5.424 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 34000 -3057.1785 -3057.1785 -3143.0985 -3143.0985 332.51948 332.51948 135712.3 135712.3 -198.61307 -198.61307 35000 -3058.0483 -3058.0483 -3145.4704 -3145.4704 338.33263 338.33263 135570.01 135570.01 -131.44883 -131.44883 Loop time of 20.6167 on 1 procs for 1000 steps with 2000 atoms Performance: 4.191 ns/day, 5.727 hours/ns, 48.504 timesteps/s 72.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 20.275 | 20.275 | 20.275 | 0.0 | 98.34 Neigh | 0.11999 | 0.11999 | 0.11999 | 0.0 | 0.58 Comm | 0.064886 | 0.064886 | 0.064886 | 0.0 | 0.31 Output | 4.0054e-05 | 4.0054e-05 | 4.0054e-05 | 0.0 | 0.00 Modify | 0.14122 | 0.14122 | 0.14122 | 0.0 | 0.68 Other | | 0.01546 | | | 0.07 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6297 ave 6297 max 6297 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 464302 ave 464302 max 464302 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 464302 Ave neighs/atom = 232.151 Neighbor list builds = 5 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 333.371078887209, Press = 0.0945327809695232 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.424 | 5.424 | 5.424 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 35000 -3058.0483 -3058.0483 -3145.4704 -3145.4704 338.33263 338.33263 135570.01 135570.01 -131.44883 -131.44883 36000 -3056.6877 -3056.6877 -3142.813 -3142.813 333.31394 333.31394 135497.23 135497.23 -59.656781 -59.656781 Loop time of 18.2889 on 1 procs for 1000 steps with 2000 atoms Performance: 4.724 ns/day, 5.080 hours/ns, 54.678 timesteps/s 82.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 17.903 | 17.903 | 17.903 | 0.0 | 97.89 Neigh | 0.14777 | 0.14777 | 0.14777 | 0.0 | 0.81 Comm | 0.053361 | 0.053361 | 0.053361 | 0.0 | 0.29 Output | 3.8862e-05 | 3.8862e-05 | 3.8862e-05 | 0.0 | 0.00 Modify | 0.16912 | 0.16912 | 0.16912 | 0.0 | 0.92 Other | | 0.01545 | | | 0.08 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6266 ave 6266 max 6266 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 463580 ave 463580 max 463580 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 463580 Ave neighs/atom = 231.79 Neighbor list builds = 5 Dangerous builds = 0 if "${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_T333.15.out" else "print 'not_converged' file output/vol_T333.15.out" print '${V}' file output/vol_T333.15.out 135351.436537946 print "LAMMPS calculation completed" LAMMPS calculation completed quit 0