# Variables that can be adjusted by kim-lammps-preprocessor to switch unit sets for # Simulator Models variable _u_distance equal 1.0 variable _u_energy equal 1.0 variable _u_mass equal 1.0 variable _u_time equal 1.0 variable _u_pressure equal 1.0 variable _u_temperature equal 1.0 # This line may be swapped out by kim-lammps-preprocessor if running against a Simulator # Model whose atom_style is not 'atomic' atom_style atomic # periodic boundary conditions along all three dimensions boundary p p p # Set neighbor skin variable neigh_skin equal 2.0*${_u_distance} variable neigh_skin equal 2.0*1 neighbor ${neigh_skin} bin neighbor 2 bin # create a supercell with cubic lattice (fcc, bcc, sc, or diamond) # using 10*10*10 conventional (orthogonal) unit cells variable latticeconst_converted equal 6.6462337777018545*${_u_distance} variable latticeconst_converted equal 6.6462337777018545*1 lattice fcc ${latticeconst_converted} lattice fcc 6.64623377770185 Lattice spacing in x,y,z = 6.64623 6.64623 6.64623 region simbox block 0 10 0 10 0 10 units lattice create_box 1 simbox Created orthogonal box = (0 0 0) to (66.4623 66.4623 66.4623) 1 by 1 by 1 MPI processor grid create_atoms 1 box Created 4000 atoms create_atoms CPU = 0.000372887 secs variable mass_converted equal 131.293*${_u_mass} variable mass_converted equal 131.293*1 # specify which KIM Model to use pair_style kim EAM_Dynamo_SmirnovaKuskinStarikov_2013_UMoXe__MO_679329885632_005 pair_coeff * * Xe mass 1 ${mass_converted} mass 1 131.293 # initial volume variable v equal vol # assign formula variable V0 equal ${v} # evaluate initial value variable V0 equal 293580.252629225 variable V0_metal equal ${V0}/(${_u_distance}*${_u_distance}*${_u_distance}) variable V0_metal equal 293580.252629225/(${_u_distance}*${_u_distance}*${_u_distance}) variable V0_metal equal 293580.252629225/(1*${_u_distance}*${_u_distance}) variable V0_metal equal 293580.252629225/(1*1*${_u_distance}) variable V0_metal equal 293580.252629225/(1*1*1) variable V0_metal_times1000 equal ${V0_metal}*1000 variable V0_metal_times1000 equal 293580.252629225*1000 print "Initial system volume: ${V0_metal} Angstroms^3" Initial system volume: 293580.252629225 Angstroms^3 # set the time step to 0.001 picoseconds variable timestep_converted equal 0.001*${_u_time} variable timestep_converted equal 0.001*1 timestep ${timestep_converted} timestep 0.001 variable temp_converted equal 273.15*${_u_temperature} variable temp_converted equal 273.15*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 273.15 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 273.15 ${temp_converted} ${Tdamp_converted} iso ${press_converted} ${press_converted} ${Pdamp_converted} fix ensemble all npt temp 273.15 273.15 ${Tdamp_converted} iso ${press_converted} ${press_converted} ${Pdamp_converted} fix ensemble all npt temp 273.15 273.15 0.1 iso ${press_converted} ${press_converted} ${Pdamp_converted} fix ensemble all npt temp 273.15 273.15 0.1 iso 0 ${press_converted} ${Pdamp_converted} fix ensemble all npt temp 273.15 273.15 0.1 iso 0 0 ${Pdamp_converted} fix ensemble all npt temp 273.15 273.15 0.1 iso 0 0 1 # compute the time averages of pressure, temperature, and volume, respectively # ignore the first 5000 timesteps variable etotal_metal equal etotal/${_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 "273.15 - 0.2" variable T_up equal "273.15 + 0.2" variable P_low equal "0.0 - 0.2" variable P_up equal "0.0 + 0.2" # print to logfile every 1000 timesteps thermo_style custom step etotal v_etotal_metal pe v_pe_metal temp v_T_metal vol v_V_metal press v_P_metal thermo 1000 # Run a simulation for at most 2000*1000 timesteps. At each 1000th time step, check # whether the temperature and pressure have converged. If yes, break. label top variable a loop 2000 run 1000 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 8.1961 ghost atom cutoff = 8.1961 binsize = 4.09805, bins = 17 17 17 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 8.1961 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Per MPI rank memory allocation (min/avg/max) = 3.775 | 3.775 | 3.775 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 0 264.959 264.959 123.76467 123.76467 273.15 273.15 293580.25 293580.25 5925.118 5925.118 1000 429.26338 429.26338 297.06068 297.06068 255.7551 255.7551 396483.27 396483.27 303.11289 303.11289 Loop time of 7.35386 on 1 procs for 1000 steps with 4000 atoms Performance: 11.749 ns/day, 2.043 hours/ns, 135.983 timesteps/s 35.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 6.5226 | 6.5226 | 6.5226 | 0.0 | 88.70 Neigh | 0.2728 | 0.2728 | 0.2728 | 0.0 | 3.71 Comm | 0.12811 | 0.12811 | 0.12811 | 0.0 | 1.74 Output | 4.7922e-05 | 4.7922e-05 | 4.7922e-05 | 0.0 | 0.00 Modify | 0.41369 | 0.41369 | 0.41369 | 0.0 | 5.63 Other | | 0.01664 | | | 0.23 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3697 ave 3697 max 3697 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: 78580 ave 78580 max 78580 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 78580 Ave neighs/atom = 19.645 Neighbor list builds = 14 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 = ${P}" flag: Temp = 0, Press = 0 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 3.781 | 3.781 | 3.781 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 1000 429.26338 429.26338 297.06068 297.06068 255.7551 255.7551 396483.27 396483.27 303.11289 303.11289 2000 381.3919 381.3919 237.51764 237.51764 278.33451 278.33451 468729.92 468729.92 278.02588 278.02588 Loop time of 7.15568 on 1 procs for 1000 steps with 4000 atoms Performance: 12.074 ns/day, 1.988 hours/ns, 139.749 timesteps/s 34.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 6.2674 | 6.2674 | 6.2674 | 0.0 | 87.59 Neigh | 0.22018 | 0.22018 | 0.22018 | 0.0 | 3.08 Comm | 0.065816 | 0.065816 | 0.065816 | 0.0 | 0.92 Output | 3.0994e-05 | 3.0994e-05 | 3.0994e-05 | 0.0 | 0.00 Modify | 0.58551 | 0.58551 | 0.58551 | 0.0 | 8.18 Other | | 0.01676 | | | 0.23 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3232 ave 3232 max 3232 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 71018 ave 71018 max 71018 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 71018 Ave neighs/atom = 17.7545 Neighbor list builds = 10 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 0, Press = 0 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 3.787 | 3.787 | 3.787 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 2000 381.3919 381.3919 237.51764 237.51764 278.33451 278.33451 468729.92 468729.92 278.02588 278.02588 3000 340.59681 340.59681 198.54688 198.54688 274.80521 274.80521 546049.02 546049.02 182.67748 182.67748 Loop time of 5.96175 on 1 procs for 1000 steps with 4000 atoms Performance: 14.492 ns/day, 1.656 hours/ns, 167.736 timesteps/s 36.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 5.312 | 5.312 | 5.312 | 0.0 | 89.10 Neigh | 0.12771 | 0.12771 | 0.12771 | 0.0 | 2.14 Comm | 0.063066 | 0.063066 | 0.063066 | 0.0 | 1.06 Output | 4.2915e-05 | 4.2915e-05 | 4.2915e-05 | 0.0 | 0.00 Modify | 0.40271 | 0.40271 | 0.40271 | 0.0 | 6.75 Other | | 0.0562 | | | 0.94 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2953 ave 2953 max 2953 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 62132 ave 62132 max 62132 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 62132 Ave neighs/atom = 15.533 Neighbor list builds = 10 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 0, Press = 0 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 3.794 | 3.794 | 3.794 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 3000 340.59681 340.59681 198.54688 198.54688 274.80521 274.80521 546049.02 546049.02 182.67748 182.67748 4000 313.19713 313.19713 172.48999 172.48999 272.20749 272.20749 625521.83 625521.83 159.20531 159.20531 Loop time of 5.01947 on 1 procs for 1000 steps with 4000 atoms Performance: 17.213 ns/day, 1.394 hours/ns, 199.224 timesteps/s 39.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.4815 | 4.4815 | 4.4815 | 0.0 | 89.28 Neigh | 0.085893 | 0.085893 | 0.085893 | 0.0 | 1.71 Comm | 0.041671 | 0.041671 | 0.041671 | 0.0 | 0.83 Output | 4.1962e-05 | 4.1962e-05 | 4.1962e-05 | 0.0 | 0.00 Modify | 0.35428 | 0.35428 | 0.35428 | 0.0 | 7.06 Other | | 0.05605 | | | 1.12 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2837 ave 2837 max 2837 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 54488 ave 54488 max 54488 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 54488 Ave neighs/atom = 13.622 Neighbor list builds = 10 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 0, Press = 0 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 3.802 | 3.802 | 3.802 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 4000 313.19713 313.19713 172.48999 172.48999 272.20749 272.20749 625521.83 625521.83 159.20531 159.20531 5000 293.18609 293.18609 151.71047 151.71047 273.69418 273.69418 719854.81 719854.81 109.70075 109.70075 Loop time of 4.81473 on 1 procs for 1000 steps with 4000 atoms Performance: 17.945 ns/day, 1.337 hours/ns, 207.696 timesteps/s 37.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.1989 | 4.1989 | 4.1989 | 0.0 | 87.21 Neigh | 0.16512 | 0.16512 | 0.16512 | 0.0 | 3.43 Comm | 0.10114 | 0.10114 | 0.10114 | 0.0 | 2.10 Output | 3.4094e-05 | 3.4094e-05 | 3.4094e-05 | 0.0 | 0.00 Modify | 0.33244 | 0.33244 | 0.33244 | 0.0 | 6.90 Other | | 0.01705 | | | 0.35 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2721 ave 2721 max 2721 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 47938 ave 47938 max 47938 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 47938 Ave neighs/atom = 11.9845 Neighbor list builds = 11 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 271.593518552877, Press = 117.94410637263 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 3.81 | 3.81 | 3.81 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 5000 293.18609 293.18609 151.71047 151.71047 273.69418 273.69418 719854.81 719854.81 109.70075 109.70075 6000 277.02484 277.02484 135.49435 135.49435 273.80035 273.80035 815623.52 815623.52 103.06159 103.06159 Loop time of 4.4963 on 1 procs for 1000 steps with 4000 atoms Performance: 19.216 ns/day, 1.249 hours/ns, 222.405 timesteps/s 37.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.7917 | 3.7917 | 3.7917 | 0.0 | 84.33 Neigh | 0.19117 | 0.19117 | 0.19117 | 0.0 | 4.25 Comm | 0.040535 | 0.040535 | 0.040535 | 0.0 | 0.90 Output | 3.2902e-05 | 3.2902e-05 | 3.2902e-05 | 0.0 | 0.00 Modify | 0.43682 | 0.43682 | 0.43682 | 0.0 | 9.72 Other | | 0.03601 | | | 0.80 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2621 ave 2621 max 2621 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 43086 ave 43086 max 43086 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43086 Ave neighs/atom = 10.7715 Neighbor list builds = 10 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 273.335286407356, Press = 107.887112025985 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 3.818 | 3.818 | 3.818 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 6000 277.02484 277.02484 135.49435 135.49435 273.80035 273.80035 815623.52 815623.52 103.06159 103.06159 7000 262.03781 262.03781 120.30801 120.30801 274.18591 274.18591 925929.9 925929.9 103.05905 103.05905 Loop time of 4.39511 on 1 procs for 1000 steps with 4000 atoms Performance: 19.658 ns/day, 1.221 hours/ns, 227.526 timesteps/s 35.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.7185 | 3.7185 | 3.7185 | 0.0 | 84.61 Neigh | 0.058268 | 0.058268 | 0.058268 | 0.0 | 1.33 Comm | 0.060147 | 0.060147 | 0.060147 | 0.0 | 1.37 Output | 2.6941e-05 | 2.6941e-05 | 2.6941e-05 | 0.0 | 0.00 Modify | 0.54228 | 0.54228 | 0.54228 | 0.0 | 12.34 Other | | 0.01585 | | | 0.36 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2493 ave 2493 max 2493 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 38586 ave 38586 max 38586 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 38586 Ave neighs/atom = 9.6465 Neighbor list builds = 11 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 273.166328222408, Press = 102.151515870148 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 3.828 | 3.828 | 3.828 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 7000 262.03781 262.03781 120.30801 120.30801 274.18591 274.18591 925929.9 925929.9 103.05905 103.05905 8000 248.89621 248.89621 108.26304 108.26304 272.06441 272.06441 1060722.7 1060722.7 82.515097 82.515097 Loop time of 4.04836 on 1 procs for 1000 steps with 4000 atoms Performance: 21.342 ns/day, 1.125 hours/ns, 247.014 timesteps/s 36.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.4646 | 3.4646 | 3.4646 | 0.0 | 85.58 Neigh | 0.11051 | 0.11051 | 0.11051 | 0.0 | 2.73 Comm | 0.019361 | 0.019361 | 0.019361 | 0.0 | 0.48 Output | 2.5988e-05 | 2.5988e-05 | 2.5988e-05 | 0.0 | 0.00 Modify | 0.37003 | 0.37003 | 0.37003 | 0.0 | 9.14 Other | | 0.08382 | | | 2.07 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2399 ave 2399 max 2399 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 34276 ave 34276 max 34276 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 34276 Ave neighs/atom = 8.569 Neighbor list builds = 11 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 273.168023059604, Press = 99.8013489894675 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 3.838 | 3.838 | 3.838 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 8000 248.89621 248.89621 108.26304 108.26304 272.06441 272.06441 1060722.7 1060722.7 82.515097 82.515097 9000 236.83978 236.83978 95.126344 95.126344 274.15425 274.15425 1218008.2 1218008.2 80.940431 80.940431 Loop time of 3.26938 on 1 procs for 1000 steps with 4000 atoms Performance: 26.427 ns/day, 0.908 hours/ns, 305.868 timesteps/s 41.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.7061 | 2.7061 | 2.7061 | 0.0 | 82.77 Neigh | 0.092816 | 0.092816 | 0.092816 | 0.0 | 2.84 Comm | 0.039375 | 0.039375 | 0.039375 | 0.0 | 1.20 Output | 3.2902e-05 | 3.2902e-05 | 3.2902e-05 | 0.0 | 0.00 Modify | 0.41589 | 0.41589 | 0.41589 | 0.0 | 12.72 Other | | 0.01518 | | | 0.46 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2297 ave 2297 max 2297 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 30664 ave 30664 max 30664 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 30664 Ave neighs/atom = 7.666 Neighbor list builds = 11 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 273.18190689949, Press = 96.3596809651777 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 3.86 | 3.86 | 3.86 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 9000 236.83978 236.83978 95.126344 95.126344 274.15425 274.15425 1218008.2 1218008.2 80.940431 80.940431 10000 227.40468 227.40468 85.379219 85.379219 274.75789 274.75789 1403124.3 1403124.3 74.144585 74.144585 Loop time of 3.33595 on 1 procs for 1000 steps with 4000 atoms Performance: 25.900 ns/day, 0.927 hours/ns, 299.765 timesteps/s 38.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.811 | 2.811 | 2.811 | 0.0 | 84.26 Neigh | 0.074614 | 0.074614 | 0.074614 | 0.0 | 2.24 Comm | 0.11824 | 0.11824 | 0.11824 | 0.0 | 3.54 Output | 5.6028e-05 | 5.6028e-05 | 5.6028e-05 | 0.0 | 0.00 Modify | 0.3169 | 0.3169 | 0.3169 | 0.0 | 9.50 Other | | 0.01517 | | | 0.45 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2210 ave 2210 max 2210 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 26884 ave 26884 max 26884 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 26884 Ave neighs/atom = 6.721 Neighbor list builds = 12 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 273.132440366636, Press = 92.7599585343317 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 3.872 | 3.872 | 3.872 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 10000 227.40468 227.40468 85.379219 85.379219 274.75789 274.75789 1403124.3 1403124.3 74.144585 74.144585 11000 216.54988 216.54988 75.426364 75.426364 273.01301 273.01301 1610234.7 1610234.7 65.317354 65.317354 Loop time of 2.75923 on 1 procs for 1000 steps with 4000 atoms Performance: 31.313 ns/day, 0.766 hours/ns, 362.419 timesteps/s 44.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.2224 | 2.2224 | 2.2224 | 0.0 | 80.54 Neigh | 0.10097 | 0.10097 | 0.10097 | 0.0 | 3.66 Comm | 0.058195 | 0.058195 | 0.058195 | 0.0 | 2.11 Output | 3.2902e-05 | 3.2902e-05 | 3.2902e-05 | 0.0 | 0.00 Modify | 0.36239 | 0.36239 | 0.36239 | 0.0 | 13.13 Other | | 0.01523 | | | 0.55 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2109 ave 2109 max 2109 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 24034 ave 24034 max 24034 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 24034 Ave neighs/atom = 6.0085 Neighbor list builds = 12 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 273.163377811044, Press = 88.268873887906 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 3.885 | 3.885 | 3.885 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 11000 216.54988 216.54988 75.426364 75.426364 273.01301 273.01301 1610234.7 1610234.7 65.317354 65.317354 12000 212.3457 212.3457 68.0554 68.0554 279.13937 279.13937 1863161.7 1863161.7 57.301572 57.301572 Loop time of 3.04064 on 1 procs for 1000 steps with 4000 atoms Performance: 28.415 ns/day, 0.845 hours/ns, 328.878 timesteps/s 39.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.4625 | 2.4625 | 2.4625 | 0.0 | 80.98 Neigh | 0.092017 | 0.092017 | 0.092017 | 0.0 | 3.03 Comm | 0.03102 | 0.03102 | 0.03102 | 0.0 | 1.02 Output | 3.314e-05 | 3.314e-05 | 3.314e-05 | 0.0 | 0.00 Modify | 0.38659 | 0.38659 | 0.38659 | 0.0 | 12.71 Other | | 0.06852 | | | 2.25 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 1990 ave 1990 max 1990 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 21480 ave 21480 max 21480 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 21480 Ave neighs/atom = 5.37 Neighbor list builds = 13 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 273.237199607775, Press = 84.6438365329078 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 3.913 | 3.913 | 3.913 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 12000 212.3457 212.3457 68.0554 68.0554 279.13937 279.13937 1863161.7 1863161.7 57.301572 57.301572 13000 205.12091 205.12091 62.318104 62.318104 276.26172 276.26172 2159863.8 2159863.8 50.85483 50.85483 Loop time of 3.20824 on 1 procs for 1000 steps with 4000 atoms Performance: 26.931 ns/day, 0.891 hours/ns, 311.697 timesteps/s 34.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.4772 | 2.4772 | 2.4772 | 0.0 | 77.21 Neigh | 0.072668 | 0.072668 | 0.072668 | 0.0 | 2.27 Comm | 0.01745 | 0.01745 | 0.01745 | 0.0 | 0.54 Output | 3.2902e-05 | 3.2902e-05 | 3.2902e-05 | 0.0 | 0.00 Modify | 0.55562 | 0.55562 | 0.55562 | 0.0 | 17.32 Other | | 0.08525 | | | 2.66 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 1917 ave 1917 max 1917 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 18830 ave 18830 max 18830 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 18830 Ave neighs/atom = 4.7075 Neighbor list builds = 14 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 273.144637750482, Press = 81.0701556206514 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 3.928 | 3.928 | 3.928 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 13000 205.12091 205.12091 62.318104 62.318104 276.26172 276.26172 2159863.8 2159863.8 50.85483 50.85483 14000 192.44701 192.44701 55.721429 55.721429 264.50491 264.50491 2500169 2500169 40.496168 40.496168 Loop time of 2.83923 on 1 procs for 1000 steps with 4000 atoms Performance: 30.431 ns/day, 0.789 hours/ns, 352.208 timesteps/s 37.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.2303 | 2.2303 | 2.2303 | 0.0 | 78.55 Neigh | 0.17105 | 0.17105 | 0.17105 | 0.0 | 6.02 Comm | 0.036097 | 0.036097 | 0.036097 | 0.0 | 1.27 Output | 3.314e-05 | 3.314e-05 | 3.314e-05 | 0.0 | 0.00 Modify | 0.36679 | 0.36679 | 0.36679 | 0.0 | 12.92 Other | | 0.03494 | | | 1.23 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 1832 ave 1832 max 1832 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 16876 ave 16876 max 16876 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 16876 Ave neighs/atom = 4.219 Neighbor list builds = 15 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 272.977189860964, Press = 77.3918764528834 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 3.961 | 3.961 | 3.961 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 14000 192.44701 192.44701 55.721429 55.721429 264.50491 264.50491 2500169 2500169 40.496168 40.496168 15000 188.45806 188.45806 49.38614 49.38614 269.04405 269.04405 2905852.8 2905852.8 36.667989 36.667989 Loop time of 2.74815 on 1 procs for 1000 steps with 4000 atoms Performance: 31.439 ns/day, 0.763 hours/ns, 363.882 timesteps/s 36.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.1936 | 2.1936 | 2.1936 | 0.0 | 79.82 Neigh | 0.099387 | 0.099387 | 0.099387 | 0.0 | 3.62 Comm | 0.035428 | 0.035428 | 0.035428 | 0.0 | 1.29 Output | 3.1948e-05 | 3.1948e-05 | 3.1948e-05 | 0.0 | 0.00 Modify | 0.38513 | 0.38513 | 0.38513 | 0.0 | 14.01 Other | | 0.03453 | | | 1.26 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 1745 ave 1745 max 1745 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 14878 ave 14878 max 14878 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14878 Ave neighs/atom = 3.7195 Neighbor list builds = 15 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 272.989465114681, Press = 74.0228647974374 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 3.979 | 3.979 | 3.979 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 15000 188.45806 188.45806 49.38614 49.38614 269.04405 269.04405 2905852.8 2905852.8 36.667989 36.667989 16000 186.54039 186.54039 44.735131 44.735131 274.33188 274.33188 3372696.7 3372696.7 34.90694 34.90694 Loop time of 2.3895 on 1 procs for 1000 steps with 4000 atoms Performance: 36.158 ns/day, 0.664 hours/ns, 418.498 timesteps/s 39.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.8173 | 1.8173 | 1.8173 | 0.0 | 76.05 Neigh | 0.088093 | 0.088093 | 0.088093 | 0.0 | 3.69 Comm | 0.054818 | 0.054818 | 0.054818 | 0.0 | 2.29 Output | 2.5034e-05 | 2.5034e-05 | 2.5034e-05 | 0.0 | 0.00 Modify | 0.41482 | 0.41482 | 0.41482 | 0.0 | 17.36 Other | | 0.01441 | | | 0.60 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 1658 ave 1658 max 1658 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 13280 ave 13280 max 13280 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 13280 Ave neighs/atom = 3.32 Neighbor list builds = 15 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 272.973111184047, Press = 70.6862498788046 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.017 | 4.017 | 4.017 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 16000 186.54039 186.54039 44.735131 44.735131 274.33188 274.33188 3372696.7 3372696.7 34.90694 34.90694 17000 182.8448 182.8448 41.192299 41.192299 274.03636 274.03636 3916675 3916675 30.186988 30.186988 Loop time of 2.65512 on 1 procs for 1000 steps with 4000 atoms Performance: 32.541 ns/day, 0.738 hours/ns, 376.631 timesteps/s 34.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.9987 | 1.9987 | 1.9987 | 0.0 | 75.28 Neigh | 0.10829 | 0.10829 | 0.10829 | 0.0 | 4.08 Comm | 0.054142 | 0.054142 | 0.054142 | 0.0 | 2.04 Output | 3.314e-05 | 3.314e-05 | 3.314e-05 | 0.0 | 0.00 Modify | 0.45989 | 0.45989 | 0.45989 | 0.0 | 17.32 Other | | 0.03411 | | | 1.28 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 1580 ave 1580 max 1580 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 11616 ave 11616 max 11616 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 11616 Ave neighs/atom = 2.904 Neighbor list builds = 16 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 272.919274830836, Press = 67.5187859969686 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.06 | 4.06 | 4.06 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 17000 182.8448 182.8448 41.192299 41.192299 274.03636 274.03636 3916675 3916675 30.186988 30.186988 18000 178.85137 178.85137 36.911808 36.911808 274.59172 274.59172 4555846.6 4555846.6 25.945919 25.945919 Loop time of 2.54916 on 1 procs for 1000 steps with 4000 atoms Performance: 33.894 ns/day, 0.708 hours/ns, 392.287 timesteps/s 34.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.8986 | 1.8986 | 1.8986 | 0.0 | 74.48 Neigh | 0.067537 | 0.067537 | 0.067537 | 0.0 | 2.65 Comm | 0.013591 | 0.013591 | 0.013591 | 0.0 | 0.53 Output | 2.5988e-05 | 2.5988e-05 | 2.5988e-05 | 0.0 | 0.00 Modify | 0.55535 | 0.55535 | 0.55535 | 0.0 | 21.79 Other | | 0.01405 | | | 0.55 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 1484 ave 1484 max 1484 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 10308 ave 10308 max 10308 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 10308 Ave neighs/atom = 2.577 Neighbor list builds = 17 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 272.928288408498, Press = 64.5242171377018 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.106 | 4.106 | 4.106 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 18000 178.85137 178.85137 36.911808 36.911808 274.59172 274.59172 4555846.6 4555846.6 25.945919 25.945919 19000 173.76488 173.76488 32.571565 32.571565 273.14804 273.14804 5292165.1 5292165.1 22.041519 22.041519 Loop time of 2.25344 on 1 procs for 1000 steps with 4000 atoms Performance: 38.341 ns/day, 0.626 hours/ns, 443.766 timesteps/s 37.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.6403 | 1.6403 | 1.6403 | 0.0 | 72.79 Neigh | 0.10107 | 0.10107 | 0.10107 | 0.0 | 4.49 Comm | 0.07244 | 0.07244 | 0.07244 | 0.0 | 3.21 Output | 3.2902e-05 | 3.2902e-05 | 3.2902e-05 | 0.0 | 0.00 Modify | 0.40531 | 0.40531 | 0.40531 | 0.0 | 17.99 Other | | 0.03427 | | | 1.52 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 1403 ave 1403 max 1403 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 9254 ave 9254 max 9254 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 9254 Ave neighs/atom = 2.3135 Neighbor list builds = 18 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 272.965134383116, Press = 61.6694791612532 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.157 | 4.157 | 4.157 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 19000 173.76488 173.76488 32.571565 32.571565 273.14804 273.14804 5292165.1 5292165.1 22.041519 22.041519 20000 170.84465 170.84465 29.282153 29.282153 273.86226 273.86226 6165443.9 6165443.9 20.408181 20.408181 Loop time of 2.32913 on 1 procs for 1000 steps with 4000 atoms Performance: 37.095 ns/day, 0.647 hours/ns, 429.345 timesteps/s 35.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.6592 | 1.6592 | 1.6592 | 0.0 | 71.24 Neigh | 0.088798 | 0.088798 | 0.088798 | 0.0 | 3.81 Comm | 0.072698 | 0.072698 | 0.072698 | 0.0 | 3.12 Output | 2.718e-05 | 2.718e-05 | 2.718e-05 | 0.0 | 0.00 Modify | 0.45452 | 0.45452 | 0.45452 | 0.0 | 19.51 Other | | 0.05389 | | | 2.31 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 1340 ave 1340 max 1340 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 8070 ave 8070 max 8070 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8070 Ave neighs/atom = 2.0175 Neighbor list builds = 19 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 272.956045896398, Press = 59.0153770884849 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.212 | 4.212 | 4.212 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 20000 170.84465 170.84465 29.282153 29.282153 273.86226 273.86226 6165443.9 6165443.9 20.408181 20.408181 21000 167.17428 167.17428 25.745266 25.745266 273.60401 273.60401 7171553.3 7171553.3 16.773834 16.773834 Loop time of 2.33462 on 1 procs for 1000 steps with 4000 atoms Performance: 37.008 ns/day, 0.649 hours/ns, 428.335 timesteps/s 34.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.803 | 1.803 | 1.803 | 0.0 | 77.23 Neigh | 0.048646 | 0.048646 | 0.048646 | 0.0 | 2.08 Comm | 0.01235 | 0.01235 | 0.01235 | 0.0 | 0.53 Output | 3.3855e-05 | 3.3855e-05 | 3.3855e-05 | 0.0 | 0.00 Modify | 0.43644 | 0.43644 | 0.43644 | 0.0 | 18.69 Other | | 0.03415 | | | 1.46 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 1267 ave 1267 max 1267 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 7154 ave 7154 max 7154 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 7154 Ave neighs/atom = 1.7885 Neighbor list builds = 19 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 272.987229804235, Press = 56.4945702041463 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.303 | 4.303 | 4.303 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 21000 167.17428 167.17428 25.745266 25.745266 273.60401 273.60401 7171553.3 7171553.3 16.773834 16.773834 22000 161.63619 161.63619 23.612526 23.612526 267.01614 267.01614 8356102.8 8356102.8 14.709473 14.709473 Loop time of 2.18912 on 1 procs for 1000 steps with 4000 atoms Performance: 39.468 ns/day, 0.608 hours/ns, 456.804 timesteps/s 35.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.6217 | 1.6217 | 1.6217 | 0.0 | 74.08 Neigh | 0.089094 | 0.089094 | 0.089094 | 0.0 | 4.07 Comm | 0.051841 | 0.051841 | 0.051841 | 0.0 | 2.37 Output | 3.1948e-05 | 3.1948e-05 | 3.1948e-05 | 0.0 | 0.00 Modify | 0.39269 | 0.39269 | 0.39269 | 0.0 | 17.94 Other | | 0.03379 | | | 1.54 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 1183 ave 1183 max 1183 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 6332 ave 6332 max 6332 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 6332 Ave neighs/atom = 1.583 Neighbor list builds = 20 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 273.022621677198, Press = 54.1329608714016 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.369 | 4.369 | 4.369 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 22000 161.63619 161.63619 23.612526 23.612526 267.01614 267.01614 8356102.8 8356102.8 14.709473 14.709473 23000 163.03396 163.03396 21.70228 21.70228 273.41573 273.41573 9742665.3 9742665.3 13.358156 13.358156 Loop time of 1.95642 on 1 procs for 1000 steps with 4000 atoms Performance: 44.162 ns/day, 0.543 hours/ns, 511.138 timesteps/s 38.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.418 | 1.418 | 1.418 | 0.0 | 72.48 Neigh | 0.090638 | 0.090638 | 0.090638 | 0.0 | 4.63 Comm | 0.030984 | 0.030984 | 0.030984 | 0.0 | 1.58 Output | 3.2902e-05 | 3.2902e-05 | 3.2902e-05 | 0.0 | 0.00 Modify | 0.40301 | 0.40301 | 0.40301 | 0.0 | 20.60 Other | | 0.01378 | | | 0.70 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 1127 ave 1127 max 1127 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 5776 ave 5776 max 5776 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 5776 Ave neighs/atom = 1.444 Neighbor list builds = 21 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 272.975780385089, Press = 51.9194968217586 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.479 | 4.479 | 4.479 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 23000 163.03396 163.03396 21.70228 21.70228 273.41573 273.41573 9742665.3 9742665.3 13.358156 13.358156 24000 160.80347 160.80347 19.845898 19.845898 272.69198 272.69198 11379733 11379733 11.08783 11.08783 Loop time of 1.82829 on 1 procs for 1000 steps with 4000 atoms Performance: 47.257 ns/day, 0.508 hours/ns, 546.960 timesteps/s 41.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.297 | 1.297 | 1.297 | 0.0 | 70.94 Neigh | 0.071207 | 0.071207 | 0.071207 | 0.0 | 3.89 Comm | 0.051018 | 0.051018 | 0.051018 | 0.0 | 2.79 Output | 4.7922e-05 | 4.7922e-05 | 4.7922e-05 | 0.0 | 0.00 Modify | 0.37433 | 0.37433 | 0.37433 | 0.0 | 20.47 Other | | 0.03468 | | | 1.90 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 1043 ave 1043 max 1043 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 5110 ave 5110 max 5110 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 5110 Ave neighs/atom = 1.2775 Neighbor list builds = 22 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 272.931087055762, Press = 49.8467119536475 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.559 | 4.559 | 4.559 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 24000 160.80347 160.80347 19.845898 19.845898 272.69198 272.69198 11379733 11379733 11.08783 11.08783 25000 160.61848 160.61848 18.033246 18.033246 275.8408 275.8408 13239185 13239185 10.207647 10.207647 Loop time of 1.77009 on 1 procs for 1000 steps with 4000 atoms Performance: 48.811 ns/day, 0.492 hours/ns, 564.942 timesteps/s 42.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.2447 | 1.2447 | 1.2447 | 0.0 | 70.32 Neigh | 0.0732 | 0.0732 | 0.0732 | 0.0 | 4.14 Comm | 0.010579 | 0.010579 | 0.010579 | 0.0 | 0.60 Output | 3.4809e-05 | 3.4809e-05 | 3.4809e-05 | 0.0 | 0.00 Modify | 0.42766 | 0.42766 | 0.42766 | 0.0 | 24.16 Other | | 0.01394 | | | 0.79 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 995 ave 995 max 995 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 4580 ave 4580 max 4580 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 4580 Ave neighs/atom = 1.145 Neighbor list builds = 22 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 272.909592053637, Press = 47.8749355130259 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.689 | 4.689 | 4.689 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 25000 160.61848 160.61848 18.033246 18.033246 275.8408 275.8408 13239185 13239185 10.207647 10.207647 26000 158.84576 158.84576 16.858928 16.858928 274.68316 274.68316 15452163 15452163 8.4162456 8.4162456 Loop time of 1.94805 on 1 procs for 1000 steps with 4000 atoms Performance: 44.352 ns/day, 0.541 hours/ns, 513.334 timesteps/s 37.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.3566 | 1.3566 | 1.3566 | 0.0 | 69.64 Neigh | 0.094061 | 0.094061 | 0.094061 | 0.0 | 4.83 Comm | 0.050354 | 0.050354 | 0.050354 | 0.0 | 2.58 Output | 2.5988e-05 | 2.5988e-05 | 2.5988e-05 | 0.0 | 0.00 Modify | 0.41383 | 0.41383 | 0.41383 | 0.0 | 21.24 Other | | 0.03317 | | | 1.70 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 951 ave 951 max 951 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 3992 ave 3992 max 3992 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 3992 Ave neighs/atom = 0.998 Neighbor list builds = 24 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 272.91529263007, Press = 46.0374209858229 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.831 | 4.831 | 4.831 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 26000 158.84576 158.84576 16.858928 16.858928 274.68316 274.68316 15452163 15452163 8.4162456 8.4162456 27000 156.95872 156.95872 14.69449 14.69449 275.21979 275.21979 18045416 18045416 7.3538447 7.3538447 Loop time of 2.13105 on 1 procs for 1000 steps with 4000 atoms Performance: 40.543 ns/day, 0.592 hours/ns, 469.253 timesteps/s 33.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.435 | 1.435 | 1.435 | 0.0 | 67.34 Neigh | 0.11707 | 0.11707 | 0.11707 | 0.0 | 5.49 Comm | 0.010196 | 0.010196 | 0.010196 | 0.0 | 0.48 Output | 4.7207e-05 | 4.7207e-05 | 4.7207e-05 | 0.0 | 0.00 Modify | 0.51495 | 0.51495 | 0.51495 | 0.0 | 24.16 Other | | 0.05378 | | | 2.52 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 919 ave 919 max 919 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 3560 ave 3560 max 3560 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 3560 Ave neighs/atom = 0.89 Neighbor list builds = 24 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 272.910931887192, Press = 44.311702716918 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.043 | 5.043 | 5.043 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 27000 156.95872 156.95872 14.69449 14.69449 275.21979 275.21979 18045416 18045416 7.3538447 7.3538447 28000 153.45749 153.45749 13.234258 13.234258 271.27136 271.27136 21070069 21070069 6.3307568 6.3307568 Loop time of 1.7866 on 1 procs for 1000 steps with 4000 atoms Performance: 48.360 ns/day, 0.496 hours/ns, 559.722 timesteps/s 39.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.1585 | 1.1585 | 1.1585 | 0.0 | 64.85 Neigh | 0.07808 | 0.07808 | 0.07808 | 0.0 | 4.37 Comm | 0.029926 | 0.029926 | 0.029926 | 0.0 | 1.68 Output | 3.0994e-05 | 3.0994e-05 | 3.0994e-05 | 0.0 | 0.00 Modify | 0.48667 | 0.48667 | 0.48667 | 0.0 | 27.24 Other | | 0.03335 | | | 1.87 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 864 ave 864 max 864 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 3124 ave 3124 max 3124 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 3124 Ave neighs/atom = 0.781 Neighbor list builds = 25 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 272.923745225012, Press = 42.6861598064269 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.219 | 5.219 | 5.219 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 28000 153.45749 153.45749 13.234258 13.234258 271.27136 271.27136 21070069 21070069 6.3307568 6.3307568 29000 154.69168 154.69168 11.753433 11.753433 276.52373 276.52373 24576587 24576587 5.534191 5.534191 Loop time of 1.69028 on 1 procs for 1000 steps with 4000 atoms Performance: 51.116 ns/day, 0.470 hours/ns, 591.617 timesteps/s 40.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0499 | 1.0499 | 1.0499 | 0.0 | 62.11 Neigh | 0.15008 | 0.15008 | 0.15008 | 0.0 | 8.88 Comm | 0.029319 | 0.029319 | 0.029319 | 0.0 | 1.73 Output | 3.1233e-05 | 3.1233e-05 | 3.1233e-05 | 0.0 | 0.00 Modify | 0.44815 | 0.44815 | 0.44815 | 0.0 | 26.51 Other | | 0.01284 | | | 0.76 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 816 ave 816 max 816 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 2734 ave 2734 max 2734 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 2734 Ave neighs/atom = 0.6835 Neighbor list builds = 26 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 272.909741341443, Press = 41.1551384692936 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.409 | 5.409 | 5.409 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 29000 154.69168 154.69168 11.753433 11.753433 276.52373 276.52373 24576587 24576587 5.534191 5.534191 30000 149.97733 149.97733 10.630173 10.630173 269.57653 269.57653 28677162 28677162 4.5179054 4.5179054 Loop time of 1.67678 on 1 procs for 1000 steps with 4000 atoms Performance: 51.527 ns/day, 0.466 hours/ns, 596.381 timesteps/s 40.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.2293 | 1.2293 | 1.2293 | 0.0 | 73.31 Neigh | 0.092631 | 0.092631 | 0.092631 | 0.0 | 5.52 Comm | 0.0089877 | 0.0089877 | 0.0089877 | 0.0 | 0.54 Output | 3.2902e-05 | 3.2902e-05 | 3.2902e-05 | 0.0 | 0.00 Modify | 0.31283 | 0.31283 | 0.31283 | 0.0 | 18.66 Other | | 0.033 | | | 1.97 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 762 ave 762 max 762 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 2472 ave 2472 max 2472 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 2472 Ave neighs/atom = 0.618 Neighbor list builds = 28 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 272.913763680535, Press = 39.7138816093713 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.688 | 5.688 | 5.688 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 30000 149.97733 149.97733 10.630173 10.630173 269.57653 269.57653 28677162 28677162 4.5179054 4.5179054 31000 151.25 151.25 10.047743 10.047743 273.16535 273.16535 33478854 33478854 4.0530947 4.0530947 Loop time of 2.03268 on 1 procs for 1000 steps with 4000 atoms Performance: 42.506 ns/day, 0.565 hours/ns, 491.963 timesteps/s 33.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.2383 | 1.2383 | 1.2383 | 0.0 | 60.92 Neigh | 0.17071 | 0.17071 | 0.17071 | 0.0 | 8.40 Comm | 0.049392 | 0.049392 | 0.049392 | 0.0 | 2.43 Output | 3.8147e-05 | 3.8147e-05 | 3.8147e-05 | 0.0 | 0.00 Modify | 0.56075 | 0.56075 | 0.56075 | 0.0 | 27.59 Other | | 0.01347 | | | 0.66 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 726 ave 726 max 726 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 2286 ave 2286 max 2286 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 2286 Ave neighs/atom = 0.5715 Neighbor list builds = 29 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 272.866106113619, Press = 38.358113592247 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.996 | 5.996 | 5.996 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 31000 151.25 151.25 10.047743 10.047743 273.16535 273.16535 33478854 33478854 4.0530947 4.0530947 32000 151.21199 151.21199 9.3802013 9.3802013 274.38322 274.38322 39078774 39078774 3.491152 3.491152 Loop time of 1.45592 on 1 procs for 1000 steps with 4000 atoms Performance: 59.344 ns/day, 0.404 hours/ns, 686.853 timesteps/s 44.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0229 | 1.0229 | 1.0229 | 0.0 | 70.26 Neigh | 0.071648 | 0.071648 | 0.071648 | 0.0 | 4.92 Comm | 0.0083208 | 0.0083208 | 0.0083208 | 0.0 | 0.57 Output | 2.5034e-05 | 2.5034e-05 | 2.5034e-05 | 0.0 | 0.00 Modify | 0.34078 | 0.34078 | 0.34078 | 0.0 | 23.41 Other | | 0.01219 | | | 0.84 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 682 ave 682 max 682 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 2050 ave 2050 max 2050 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 2050 Ave neighs/atom = 0.5125 Neighbor list builds = 30 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 272.852654499636, Press = 37.0796935925045 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 6.334 | 6.334 | 6.334 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 32000 151.21199 151.21199 9.3802013 9.3802013 274.38322 274.38322 39078774 39078774 3.491152 3.491152 33000 151.31433 151.31433 7.8142104 7.8142104 277.6107 277.6107 45685807 45685807 3.098659 3.098659 Loop time of 1.63037 on 1 procs for 1000 steps with 4000 atoms Performance: 52.994 ns/day, 0.453 hours/ns, 613.357 timesteps/s 40.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0192 | 1.0192 | 1.0192 | 0.0 | 62.52 Neigh | 0.19206 | 0.19206 | 0.19206 | 0.0 | 11.78 Comm | 0.0086663 | 0.0086663 | 0.0086663 | 0.0 | 0.53 Output | 3.0994e-05 | 3.0994e-05 | 3.0994e-05 | 0.0 | 0.00 Modify | 0.3973 | 0.3973 | 0.3973 | 0.0 | 24.37 Other | | 0.01308 | | | 0.80 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 637 ave 637 max 637 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 1782 ave 1782 max 1782 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1782 Ave neighs/atom = 0.4455 Neighbor list builds = 32 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 272.880394686547, Press = 35.8755172318781 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 7.005 | 7.005 | 7.005 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 33000 151.31433 151.31433 7.8142104 7.8142104 277.6107 277.6107 45685807 45685807 3.098659 3.098659 34000 147.25331 147.25331 7.2560872 7.2560872 270.83412 270.83412 53383343 53383343 2.4999274 2.4999274 Loop time of 1.47284 on 1 procs for 1000 steps with 4000 atoms Performance: 58.662 ns/day, 0.409 hours/ns, 678.958 timesteps/s 43.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.84332 | 0.84332 | 0.84332 | 0.0 | 57.26 Neigh | 0.13352 | 0.13352 | 0.13352 | 0.0 | 9.07 Comm | 0.0083144 | 0.0083144 | 0.0083144 | 0.0 | 0.56 Output | 3.0994e-05 | 3.0994e-05 | 3.0994e-05 | 0.0 | 0.00 Modify | 0.41498 | 0.41498 | 0.41498 | 0.0 | 28.18 Other | | 0.07269 | | | 4.94 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 604 ave 604 max 604 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 1562 ave 1562 max 1562 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1562 Ave neighs/atom = 0.3905 Neighbor list builds = 34 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 272.8855469226, Press = 34.7379219876988 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 7.216 | 7.216 | 7.216 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 34000 147.25331 147.25331 7.2560872 7.2560872 270.83412 270.83412 53383343 53383343 2.4999274 2.4999274 35000 147.1647 147.1647 6.6479208 6.6479208 271.83925 271.83925 62387028 62387028 2.2060626 2.2060626 Loop time of 1.63149 on 1 procs for 1000 steps with 4000 atoms Performance: 52.958 ns/day, 0.453 hours/ns, 612.938 timesteps/s 41.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0944 | 1.0944 | 1.0944 | 0.0 | 67.08 Neigh | 0.17882 | 0.17882 | 0.17882 | 0.0 | 10.96 Comm | 0.028507 | 0.028507 | 0.028507 | 0.0 | 1.75 Output | 5.0068e-05 | 5.0068e-05 | 5.0068e-05 | 0.0 | 0.00 Modify | 0.29697 | 0.29697 | 0.29697 | 0.0 | 18.20 Other | | 0.03273 | | | 2.01 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 572 ave 572 max 572 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 1368 ave 1368 max 1368 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1368 Ave neighs/atom = 0.342 Neighbor list builds = 36 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 272.894846310614, Press = 33.6631994420474 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 7.783 | 7.783 | 7.783 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 35000 147.1647 147.1647 6.6479208 6.6479208 271.83925 271.83925 62387028 62387028 2.2060626 2.2060626 36000 148.12586 148.12586 5.6202359 5.6202359 275.6868 275.6868 72989293 72989293 1.9540825 1.9540825 Loop time of 1.65076 on 1 procs for 1000 steps with 4000 atoms Performance: 52.340 ns/day, 0.459 hours/ns, 605.782 timesteps/s 40.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0667 | 1.0667 | 1.0667 | 0.0 | 64.62 Neigh | 0.16534 | 0.16534 | 0.16534 | 0.0 | 10.02 Comm | 0.0099175 | 0.0099175 | 0.0099175 | 0.0 | 0.60 Output | 3.2902e-05 | 3.2902e-05 | 3.2902e-05 | 0.0 | 0.00 Modify | 0.39633 | 0.39633 | 0.39633 | 0.0 | 24.01 Other | | 0.0124 | | | 0.75 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 567 ave 567 max 567 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 1214 ave 1214 max 1214 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1214 Ave neighs/atom = 0.3035 Neighbor list builds = 38 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 272.909318574492, Press = 32.6474734800888 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 8.408 | 8.408 | 8.408 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 36000 148.12586 148.12586 5.6202359 5.6202359 275.6868 275.6868 72989293 72989293 1.9540825 1.9540825 37000 146.02374 146.02374 5.3794621 5.3794621 272.08589 272.08589 85257264 85257264 1.6143198 1.6143198 Loop time of 1.81173 on 1 procs for 1000 steps with 4000 atoms Performance: 47.689 ns/day, 0.503 hours/ns, 551.960 timesteps/s 35.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.2013 | 1.2013 | 1.2013 | 0.0 | 66.31 Neigh | 0.21277 | 0.21277 | 0.21277 | 0.0 | 11.74 Comm | 0.028434 | 0.028434 | 0.028434 | 0.0 | 1.57 Output | 3.2902e-05 | 3.2902e-05 | 3.2902e-05 | 0.0 | 0.00 Modify | 0.30652 | 0.30652 | 0.30652 | 0.0 | 16.92 Other | | 0.06267 | | | 3.46 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 546 ave 546 max 546 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 1076 ave 1076 max 1076 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1076 Ave neighs/atom = 0.269 Neighbor list builds = 39 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 272.910364868585, Press = 31.6850355084927 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 9.239 | 9.239 | 9.239 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 37000 146.02374 146.02374 5.3794621 5.3794621 272.08589 272.08589 85257264 85257264 1.6143198 1.6143198 38000 144.72832 144.72832 4.6242306 4.6242306 271.04087 271.04087 99734418 99734418 1.4259729 1.4259729 Loop time of 1.82353 on 1 procs for 1000 steps with 4000 atoms Performance: 47.381 ns/day, 0.507 hours/ns, 548.387 timesteps/s 35.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.1067 | 1.1067 | 1.1067 | 0.0 | 60.69 Neigh | 0.27166 | 0.27166 | 0.27166 | 0.0 | 14.90 Comm | 0.048105 | 0.048105 | 0.048105 | 0.0 | 2.64 Output | 3.1948e-05 | 3.1948e-05 | 3.1948e-05 | 0.0 | 0.00 Modify | 0.36503 | 0.36503 | 0.36503 | 0.0 | 20.02 Other | | 0.03197 | | | 1.75 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 526 ave 526 max 526 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 956 ave 956 max 956 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 956 Ave neighs/atom = 0.239 Neighbor list builds = 41 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 272.926848901307, Press = 30.7739122645066 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 10.16 | 10.16 | 10.16 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 38000 144.72832 144.72832 4.6242306 4.6242306 271.04087 271.04087 99734418 99734418 1.4259729 1.4259729 39000 149.02807 149.02807 3.9528904 3.9528904 280.65778 280.65778 1.1667757e+08 1.1667757e+08 1.2598739 1.2598739 Loop time of 1.91789 on 1 procs for 1000 steps with 4000 atoms Performance: 45.050 ns/day, 0.533 hours/ns, 521.407 timesteps/s 32.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0454 | 1.0454 | 1.0454 | 0.0 | 54.51 Neigh | 0.37994 | 0.37994 | 0.37994 | 0.0 | 19.81 Comm | 0.007726 | 0.007726 | 0.007726 | 0.0 | 0.40 Output | 4.6968e-05 | 4.6968e-05 | 4.6968e-05 | 0.0 | 0.00 Modify | 0.47318 | 0.47318 | 0.47318 | 0.0 | 24.67 Other | | 0.01161 | | | 0.61 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 492 ave 492 max 492 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 834 ave 834 max 834 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 834 Ave neighs/atom = 0.2085 Neighbor list builds = 43 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 272.943825534164, Press = 29.9099813354737 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 11.19 | 11.19 | 11.19 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 39000 149.02807 149.02807 3.9528904 3.9528904 280.65778 280.65778 1.1667757e+08 1.1667757e+08 1.2598739 1.2598739 40000 143.7049 143.7049 3.5603776 3.5603776 271.11907 271.11907 1.3656971e+08 1.3656971e+08 1.0349787 1.0349787 Loop time of 2.02801 on 1 procs for 1000 steps with 4000 atoms Performance: 42.603 ns/day, 0.563 hours/ns, 493.095 timesteps/s 33.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.1796 | 1.1796 | 1.1796 | 0.0 | 58.17 Neigh | 0.31514 | 0.31514 | 0.31514 | 0.0 | 15.54 Comm | 0.0479 | 0.0479 | 0.0479 | 0.0 | 2.36 Output | 3.0994e-05 | 3.0994e-05 | 3.0994e-05 | 0.0 | 0.00 Modify | 0.42342 | 0.42342 | 0.42342 | 0.0 | 20.88 Other | | 0.0619 | | | 3.05 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 465 ave 465 max 465 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 730 ave 730 max 730 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 730 Ave neighs/atom = 0.1825 Neighbor list builds = 45 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 272.968926439698, Press = 29.0900662678903 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 12.31 | 12.31 | 12.31 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 40000 143.7049 143.7049 3.5603776 3.5603776 271.11907 271.11907 1.3656971e+08 1.3656971e+08 1.0349787 1.0349787 41000 141.09698 141.09698 3.1567729 3.1567729 266.85469 266.85469 1.5976646e+08 1.5976646e+08 0.88151962 0.88151962 Loop time of 1.51644 on 1 procs for 1000 steps with 4000 atoms Performance: 56.976 ns/day, 0.421 hours/ns, 659.439 timesteps/s 46.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.78797 | 0.78797 | 0.78797 | 0.0 | 51.96 Neigh | 0.36616 | 0.36616 | 0.36616 | 0.0 | 24.15 Comm | 0.007503 | 0.007503 | 0.007503 | 0.0 | 0.49 Output | 3.3855e-05 | 3.3855e-05 | 3.3855e-05 | 0.0 | 0.00 Modify | 0.34335 | 0.34335 | 0.34335 | 0.0 | 22.64 Other | | 0.01142 | | | 0.75 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 440 ave 440 max 440 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 640 ave 640 max 640 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 640 Ave neighs/atom = 0.16 Neighbor list builds = 47 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 272.943936081437, Press = 28.3110101899827 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 13.76 | 13.76 | 13.76 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 41000 141.09698 141.09698 3.1567729 3.1567729 266.85469 266.85469 1.5976646e+08 1.5976646e+08 0.88151962 0.88151962 42000 143.0412 143.0412 2.9858998 2.9858998 270.94647 270.94647 1.8695834e+08 1.8695834e+08 0.76905534 0.76905534 Loop time of 1.69127 on 1 procs for 1000 steps with 4000 atoms Performance: 51.086 ns/day, 0.470 hours/ns, 591.273 timesteps/s 42.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.85332 | 0.85332 | 0.85332 | 0.0 | 50.45 Neigh | 0.42529 | 0.42529 | 0.42529 | 0.0 | 25.15 Comm | 0.027663 | 0.027663 | 0.027663 | 0.0 | 1.64 Output | 2.5034e-05 | 2.5034e-05 | 2.5034e-05 | 0.0 | 0.00 Modify | 0.37384 | 0.37384 | 0.37384 | 0.0 | 22.10 Other | | 0.01113 | | | 0.66 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 419 ave 419 max 419 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 570 ave 570 max 570 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 570 Ave neighs/atom = 0.1425 Neighbor list builds = 49 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 272.939827906797, Press = 27.570337745597 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 15.36 | 15.36 | 15.36 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 42000 143.0412 143.0412 2.9858998 2.9858998 270.94647 270.94647 1.8695834e+08 1.8695834e+08 0.76905534 0.76905534 43000 141.44338 141.44338 2.5096035 2.5096035 268.77682 268.77682 2.1882322e+08 2.1882322e+08 0.65108237 0.65108237 Loop time of 1.63487 on 1 procs for 1000 steps with 4000 atoms Performance: 52.848 ns/day, 0.454 hours/ns, 611.669 timesteps/s 45.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.84239 | 0.84239 | 0.84239 | 0.0 | 51.53 Neigh | 0.47837 | 0.47837 | 0.47837 | 0.0 | 29.26 Comm | 0.0077074 | 0.0077074 | 0.0077074 | 0.0 | 0.47 Output | 3.1948e-05 | 3.1948e-05 | 3.1948e-05 | 0.0 | 0.00 Modify | 0.27505 | 0.27505 | 0.27505 | 0.0 | 16.82 Other | | 0.03132 | | | 1.92 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 390 ave 390 max 390 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 518 ave 518 max 518 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 518 Ave neighs/atom = 0.1295 Neighbor list builds = 52 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 272.953200245923, Press = 26.8654527317191 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 17.4 | 17.4 | 17.4 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 43000 141.44338 141.44338 2.5096035 2.5096035 268.77682 268.77682 2.1882322e+08 2.1882322e+08 0.65108237 0.65108237 44000 142.92411 142.92411 2.3672767 2.3672767 271.91673 271.91673 2.560542e+08 2.560542e+08 0.56686421 0.56686421 Loop time of 1.79093 on 1 procs for 1000 steps with 4000 atoms Performance: 48.243 ns/day, 0.497 hours/ns, 558.369 timesteps/s 41.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.85038 | 0.85038 | 0.85038 | 0.0 | 47.48 Neigh | 0.61897 | 0.61897 | 0.61897 | 0.0 | 34.56 Comm | 0.0098565 | 0.0098565 | 0.0098565 | 0.0 | 0.55 Output | 2.5988e-05 | 2.5988e-05 | 2.5988e-05 | 0.0 | 0.00 Modify | 0.28088 | 0.28088 | 0.28088 | 0.0 | 15.68 Other | | 0.03082 | | | 1.72 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 380 ave 380 max 380 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 466 ave 466 max 466 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 466 Ave neighs/atom = 0.1165 Neighbor list builds = 55 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 272.950523215284, Press = 26.1939990295723 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 19.36 | 19.36 | 19.36 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 44000 142.92411 142.92411 2.3672767 2.3672767 271.91673 271.91673 2.560542e+08 2.560542e+08 0.56686421 0.56686421 45000 142.78093 142.78093 2.0431741 2.0431741 272.26673 272.26673 2.998269e+08 2.998269e+08 0.4827229 0.4827229 Loop time of 1.93542 on 1 procs for 1000 steps with 4000 atoms Performance: 44.641 ns/day, 0.538 hours/ns, 516.684 timesteps/s 39.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.78444 | 0.78444 | 0.78444 | 0.0 | 40.53 Neigh | 0.69566 | 0.69566 | 0.69566 | 0.0 | 35.94 Comm | 0.047452 | 0.047452 | 0.047452 | 0.0 | 2.45 Output | 2.5034e-05 | 2.5034e-05 | 2.5034e-05 | 0.0 | 0.00 Modify | 0.39719 | 0.39719 | 0.39719 | 0.0 | 20.52 Other | | 0.01065 | | | 0.55 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 357 ave 357 max 357 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 426 ave 426 max 426 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 426 Ave neighs/atom = 0.1065 Neighbor list builds = 58 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" jump SELF unstable print "ERROR: System volume ${V_metal} A^3 has become larger than ${V0_metal_times1000} A^3. Aborting calculation." ERROR: System volume 299826899.971446 A^3 has become larger than 293580252.629225 A^3. Aborting calculation. Total wall time: 0:02:02