# Variables that can be adjusted by kim-lammps-preprocessor to switch unit sets for # Simulator Models variable _u_distance equal 1.0 variable _u_energy equal 1.0 variable _u_mass equal 1.0 variable _u_time equal 1.0 variable _u_pressure equal 1.0 variable _u_temperature equal 1.0 # This line may be swapped out by kim-lammps-preprocessor if running against a Simulator # Model whose atom_style is not 'atomic' atom_style atomic # periodic boundary conditions along all three dimensions boundary p p p # Set neighbor skin variable neigh_skin equal 2.0*${_u_distance} variable neigh_skin equal 2.0*1 neighbor ${neigh_skin} bin neighbor 2 bin # create a supercell with cubic lattice (fcc, bcc, sc, or diamond) # using 10*10*10 conventional (orthogonal) unit cells variable latticeconst_converted equal 4.050004702806472*${_u_distance} variable latticeconst_converted equal 4.050004702806472*1 lattice fcc ${latticeconst_converted} lattice fcc 4.05000470280647 Lattice spacing in x,y,z = 4.05 4.05 4.05 region simbox block 0 10 0 10 0 10 units lattice create_box 1 simbox Created orthogonal box = (0 0 0) to (40.5 40.5 40.5) 1 by 1 by 1 MPI processor grid create_atoms 1 box Created 4000 atoms create_atoms CPU = 0.000494957 secs variable mass_converted equal 26.981538*${_u_mass} variable mass_converted equal 26.981538*1 # specify which KIM Model to use pair_style kim EAM_Dynamo_MishinFarkasMehl_1999_Al__MO_651801486679_005 pair_coeff * * Al mass 1 ${mass_converted} mass 1 26.981538 # initial volume variable v equal vol # assign formula variable V0 equal ${v} # evaluate initial value variable V0 equal 66430.3564136181 variable V0_metal equal ${V0}/(${_u_distance}*${_u_distance}*${_u_distance}) variable V0_metal equal 66430.3564136181/(${_u_distance}*${_u_distance}*${_u_distance}) variable V0_metal equal 66430.3564136181/(1*${_u_distance}*${_u_distance}) variable V0_metal equal 66430.3564136181/(1*1*${_u_distance}) variable V0_metal equal 66430.3564136181/(1*1*1) variable V0_metal_times1000 equal ${V0_metal}*1000 variable V0_metal_times1000 equal 66430.3564136181*1000 print "Initial system volume: ${V0_metal} Angstroms^3" Initial system volume: 66430.3564136181 Angstroms^3 # set the time step to 0.001 picoseconds variable timestep_converted equal 0.001*${_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 = 8.28721 ghost atom cutoff = 8.28721 binsize = 4.1436, bins = 10 10 10 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 8.28721 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Per MPI rank memory allocation (min/avg/max) = 5.48 | 5.48 | 5.48 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 0 -13298.806 -13298.806 -13440 -13440 273.15 273.15 66430.356 66430.356 2270.2055 2270.2055 1000 -13151.258 -13151.258 -13302.589 -13302.589 292.75978 292.75978 67087.99 67087.99 199.86719 199.86719 Loop time of 36.1851 on 1 procs for 1000 steps with 4000 atoms Performance: 2.388 ns/day, 10.051 hours/ns, 27.636 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 | 35.473 | 35.473 | 35.473 | 0.0 | 98.03 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.13293 | 0.13293 | 0.13293 | 0.0 | 0.37 Output | 4.6015e-05 | 4.6015e-05 | 4.6015e-05 | 0.0 | 0.00 Modify | 0.52699 | 0.52699 | 0.52699 | 0.0 | 1.46 Other | | 0.05173 | | | 0.14 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 560000 ave 560000 max 560000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 560000 Ave neighs/atom = 140 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 0, Press = 0 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.48 | 5.48 | 5.48 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 1000 -13151.258 -13151.258 -13302.589 -13302.589 292.75978 292.75978 67087.99 67087.99 199.86719 199.86719 2000 -13159.48 -13159.48 -13299.797 -13299.797 271.45324 271.45324 67142.924 67142.924 -753.88494 -753.88494 Loop time of 37.7116 on 1 procs for 1000 steps with 4000 atoms Performance: 2.291 ns/day, 10.475 hours/ns, 26.517 timesteps/s 32.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 36.98 | 36.98 | 36.98 | 0.0 | 98.06 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.19316 | 0.19316 | 0.19316 | 0.0 | 0.51 Output | 4.4107e-05 | 4.4107e-05 | 4.4107e-05 | 0.0 | 0.00 Modify | 0.49645 | 0.49645 | 0.49645 | 0.0 | 1.32 Other | | 0.04158 | | | 0.11 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8094 ave 8094 max 8094 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 558172 ave 558172 max 558172 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 558172 Ave neighs/atom = 139.543 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 0, Press = 0 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.48 | 5.48 | 5.48 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 2000 -13159.48 -13159.48 -13299.797 -13299.797 271.45324 271.45324 67142.924 67142.924 -753.88494 -753.88494 3000 -13159.532 -13159.532 -13298.752 -13298.752 269.33065 269.33065 67094.558 67094.558 -6.7855055 -6.7855055 Loop time of 37.2262 on 1 procs for 1000 steps with 4000 atoms Performance: 2.321 ns/day, 10.341 hours/ns, 26.863 timesteps/s 32.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 36.27 | 36.27 | 36.27 | 0.0 | 97.43 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.30909 | 0.30909 | 0.30909 | 0.0 | 0.83 Output | 3.5763e-05 | 3.5763e-05 | 3.5763e-05 | 0.0 | 0.00 Modify | 0.60553 | 0.60553 | 0.60553 | 0.0 | 1.63 Other | | 0.04187 | | | 0.11 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8091 ave 8091 max 8091 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 557856 ave 557856 max 557856 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 557856 Ave neighs/atom = 139.464 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 0, Press = 0 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.48 | 5.48 | 5.48 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 3000 -13159.532 -13159.532 -13298.752 -13298.752 269.33065 269.33065 67094.558 67094.558 -6.7855055 -6.7855055 4000 -13155.103 -13155.103 -13299.367 -13299.367 279.08876 279.08876 67060.058 67060.058 487.02355 487.02355 Loop time of 38.9907 on 1 procs for 1000 steps with 4000 atoms Performance: 2.216 ns/day, 10.831 hours/ns, 25.647 timesteps/s 31.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 38.329 | 38.329 | 38.329 | 0.0 | 98.30 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.12311 | 0.12311 | 0.12311 | 0.0 | 0.32 Output | 4.6968e-05 | 4.6968e-05 | 4.6968e-05 | 0.0 | 0.00 Modify | 0.49724 | 0.49724 | 0.49724 | 0.0 | 1.28 Other | | 0.04175 | | | 0.11 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8098 ave 8098 max 8098 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 557980 ave 557980 max 557980 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 557980 Ave neighs/atom = 139.495 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 0, Press = 0 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.48 | 5.48 | 5.48 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 4000 -13155.103 -13155.103 -13299.367 -13299.367 279.08876 279.08876 67060.058 67060.058 487.02355 487.02355 5000 -13161.079 -13161.079 -13300.608 -13300.608 269.9284 269.9284 67079.168 67079.168 70.239859 70.239859 Loop time of 36.4851 on 1 procs for 1000 steps with 4000 atoms Performance: 2.368 ns/day, 10.135 hours/ns, 27.408 timesteps/s 33.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 35.662 | 35.662 | 35.662 | 0.0 | 97.74 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.23312 | 0.23312 | 0.23312 | 0.0 | 0.64 Output | 3.2902e-05 | 3.2902e-05 | 3.2902e-05 | 0.0 | 0.00 Modify | 0.50773 | 0.50773 | 0.50773 | 0.0 | 1.39 Other | | 0.08187 | | | 0.22 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8113 ave 8113 max 8113 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 557992 ave 557992 max 557992 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 557992 Ave neighs/atom = 139.498 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 271.021015079491, Press = 531.623597473317 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.48 | 5.48 | 5.48 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 5000 -13161.079 -13161.079 -13300.608 -13300.608 269.9284 269.9284 67079.168 67079.168 70.239859 70.239859 6000 -13155.453 -13155.453 -13295.887 -13295.887 271.67929 271.67929 67211.639 67211.639 -1216.9042 -1216.9042 Loop time of 36.6135 on 1 procs for 1000 steps with 4000 atoms Performance: 2.360 ns/day, 10.170 hours/ns, 27.312 timesteps/s 33.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 35.844 | 35.844 | 35.844 | 0.0 | 97.90 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.14318 | 0.14318 | 0.14318 | 0.0 | 0.39 Output | 3.3855e-05 | 3.3855e-05 | 3.3855e-05 | 0.0 | 0.00 Modify | 0.58486 | 0.58486 | 0.58486 | 0.0 | 1.60 Other | | 0.04182 | | | 0.11 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8108 ave 8108 max 8108 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 558074 ave 558074 max 558074 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 558074 Ave neighs/atom = 139.518 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 272.862715297848, Press = 27.0704868166395 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.48 | 5.48 | 5.48 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 6000 -13155.453 -13155.453 -13295.887 -13295.887 271.67929 271.67929 67211.639 67211.639 -1216.9042 -1216.9042 7000 -13161.297 -13161.297 -13300.475 -13300.475 269.24898 269.24898 67107.05 67107.05 -290.25456 -290.25456 Loop time of 36.5722 on 1 procs for 1000 steps with 4000 atoms Performance: 2.362 ns/day, 10.159 hours/ns, 27.343 timesteps/s 33.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 35.862 | 35.862 | 35.862 | 0.0 | 98.06 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.17277 | 0.17277 | 0.17277 | 0.0 | 0.47 Output | 3.4094e-05 | 3.4094e-05 | 3.4094e-05 | 0.0 | 0.00 Modify | 0.51598 | 0.51598 | 0.51598 | 0.0 | 1.41 Other | | 0.02184 | | | 0.06 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8056 ave 8056 max 8056 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 557736 ave 557736 max 557736 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 557736 Ave neighs/atom = 139.434 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 272.999415990226, Press = -9.25245259003389 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.48 | 5.48 | 5.48 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 7000 -13161.297 -13161.297 -13300.475 -13300.475 269.24898 269.24898 67107.05 67107.05 -290.25456 -290.25456 8000 -13157.605 -13157.605 -13299.483 -13299.483 274.47255 274.47255 67046.297 67046.297 578.23002 578.23002 Loop time of 32.5132 on 1 procs for 1000 steps with 4000 atoms Performance: 2.657 ns/day, 9.031 hours/ns, 30.757 timesteps/s 37.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 31.909 | 31.909 | 31.909 | 0.0 | 98.14 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.093171 | 0.093171 | 0.093171 | 0.0 | 0.29 Output | 3.4094e-05 | 3.4094e-05 | 3.4094e-05 | 0.0 | 0.00 Modify | 0.42926 | 0.42926 | 0.42926 | 0.0 | 1.32 Other | | 0.08179 | | | 0.25 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8125 ave 8125 max 8125 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 558024 ave 558024 max 558024 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 558024 Ave neighs/atom = 139.506 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 272.947749214543, Press = 8.52927492784972 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.48 | 5.48 | 5.48 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 8000 -13157.605 -13157.605 -13299.483 -13299.483 274.47255 274.47255 67046.297 67046.297 578.23002 578.23002 9000 -13159.638 -13159.638 -13301.848 -13301.848 275.11553 275.11553 67087.716 67087.716 -0.21646575 -0.21646575 Loop time of 31.078 on 1 procs for 1000 steps with 4000 atoms Performance: 2.780 ns/day, 8.633 hours/ns, 32.177 timesteps/s 39.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 30.521 | 30.521 | 30.521 | 0.0 | 98.21 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.092608 | 0.092608 | 0.092608 | 0.0 | 0.30 Output | 3.3855e-05 | 3.3855e-05 | 3.3855e-05 | 0.0 | 0.00 Modify | 0.38251 | 0.38251 | 0.38251 | 0.0 | 1.23 Other | | 0.08166 | | | 0.26 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8061 ave 8061 max 8061 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 558156 ave 558156 max 558156 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 558156 Ave neighs/atom = 139.539 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 272.622143398963, Press = 9.83419944382697 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.48 | 5.48 | 5.48 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 9000 -13159.638 -13159.638 -13301.848 -13301.848 275.11553 275.11553 67087.716 67087.716 -0.21646575 -0.21646575 10000 -13159.896 -13159.896 -13300.091 -13300.091 271.21677 271.21677 67121.381 67121.381 -418.58958 -418.58958 Loop time of 30.8508 on 1 procs for 1000 steps with 4000 atoms Performance: 2.801 ns/day, 8.570 hours/ns, 32.414 timesteps/s 39.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 30.369 | 30.369 | 30.369 | 0.0 | 98.44 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.1362 | 0.1362 | 0.1362 | 0.0 | 0.44 Output | 5.1975e-05 | 5.1975e-05 | 5.1975e-05 | 0.0 | 0.00 Modify | 0.32391 | 0.32391 | 0.32391 | 0.0 | 1.05 Other | | 0.02178 | | | 0.07 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8108 ave 8108 max 8108 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 557966 ave 557966 max 557966 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 557966 Ave neighs/atom = 139.492 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 272.941972778062, Press = 6.68779315271624 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.48 | 5.48 | 5.48 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 10000 -13159.896 -13159.896 -13300.091 -13300.091 271.21677 271.21677 67121.381 67121.381 -418.58958 -418.58958 11000 -13157.676 -13157.676 -13297.717 -13297.717 270.91742 270.91742 67126.103 67126.103 -282.46909 -282.46909 Loop time of 30.2991 on 1 procs for 1000 steps with 4000 atoms Performance: 2.852 ns/day, 8.416 hours/ns, 33.004 timesteps/s 40.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 29.61 | 29.61 | 29.61 | 0.0 | 97.72 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.21316 | 0.21316 | 0.21316 | 0.0 | 0.70 Output | 2.8133e-05 | 2.8133e-05 | 2.8133e-05 | 0.0 | 0.00 Modify | 0.41453 | 0.41453 | 0.41453 | 0.0 | 1.37 Other | | 0.06164 | | | 0.20 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8054 ave 8054 max 8054 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 557966 ave 557966 max 557966 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 557966 Ave neighs/atom = 139.492 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 273.131364520644, Press = 0.924892653761855 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.48 | 5.48 | 5.48 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 11000 -13157.676 -13157.676 -13297.717 -13297.717 270.91742 270.91742 67126.103 67126.103 -282.46909 -282.46909 12000 -13163.407 -13163.407 -13302.387 -13302.387 268.8655 268.8655 66981.609 66981.609 1149.5823 1149.5823 Loop time of 29.7016 on 1 procs for 1000 steps with 4000 atoms Performance: 2.909 ns/day, 8.250 hours/ns, 33.668 timesteps/s 41.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 29.259 | 29.259 | 29.259 | 0.0 | 98.51 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.092788 | 0.092788 | 0.092788 | 0.0 | 0.31 Output | 3.4809e-05 | 3.4809e-05 | 3.4809e-05 | 0.0 | 0.00 Modify | 0.28776 | 0.28776 | 0.28776 | 0.0 | 0.97 Other | | 0.0617 | | | 0.21 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8066 ave 8066 max 8066 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 558034 ave 558034 max 558034 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 558034 Ave neighs/atom = 139.508 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 273.129267672654, Press = 0.797838861595293 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.48 | 5.48 | 5.48 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 12000 -13163.407 -13163.407 -13302.387 -13302.387 268.8655 268.8655 66981.609 66981.609 1149.5823 1149.5823 13000 -13157.111 -13157.111 -13298.676 -13298.676 273.86898 273.86898 67014.185 67014.185 892.4918 892.4918 Loop time of 27.2463 on 1 procs for 1000 steps with 4000 atoms Performance: 3.171 ns/day, 7.568 hours/ns, 36.702 timesteps/s 44.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 26.7 | 26.7 | 26.7 | 0.0 | 97.99 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.11285 | 0.11285 | 0.11285 | 0.0 | 0.41 Output | 2.6226e-05 | 2.6226e-05 | 2.6226e-05 | 0.0 | 0.00 Modify | 0.37209 | 0.37209 | 0.37209 | 0.0 | 1.37 Other | | 0.06161 | | | 0.23 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8100 ave 8100 max 8100 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 558208 ave 558208 max 558208 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 558208 Ave neighs/atom = 139.552 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 273.01348551349, Press = 8.11436731819712 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.48 | 5.48 | 5.48 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 13000 -13157.111 -13157.111 -13298.676 -13298.676 273.86898 273.86898 67014.185 67014.185 892.4918 892.4918 14000 -13159.887 -13159.887 -13298.368 -13298.368 267.90093 267.90093 67105.749 67105.749 -132.60602 -132.60602 Loop time of 25.5375 on 1 procs for 1000 steps with 4000 atoms Performance: 3.383 ns/day, 7.094 hours/ns, 39.158 timesteps/s 47.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 25.022 | 25.022 | 25.022 | 0.0 | 97.98 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.1325 | 0.1325 | 0.1325 | 0.0 | 0.52 Output | 3.3855e-05 | 3.3855e-05 | 3.3855e-05 | 0.0 | 0.00 Modify | 0.36113 | 0.36113 | 0.36113 | 0.0 | 1.41 Other | | 0.02145 | | | 0.08 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8063 ave 8063 max 8063 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 558146 ave 558146 max 558146 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 558146 Ave neighs/atom = 139.536 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 272.866809672835, Press = 3.98889835802252 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.48 | 5.48 | 5.48 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 14000 -13159.887 -13159.887 -13298.368 -13298.368 267.90093 267.90093 67105.749 67105.749 -132.60602 -132.60602 15000 -13163.29 -13163.29 -13302.435 -13302.435 269.18406 269.18406 67071.024 67071.024 72.901676 72.901676 Loop time of 28.6216 on 1 procs for 1000 steps with 4000 atoms Performance: 3.019 ns/day, 7.950 hours/ns, 34.939 timesteps/s 42.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 28.143 | 28.143 | 28.143 | 0.0 | 98.33 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.052664 | 0.052664 | 0.052664 | 0.0 | 0.18 Output | 3.6001e-05 | 3.6001e-05 | 3.6001e-05 | 0.0 | 0.00 Modify | 0.36378 | 0.36378 | 0.36378 | 0.0 | 1.27 Other | | 0.06166 | | | 0.22 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8093 ave 8093 max 8093 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 557956 ave 557956 max 557956 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 557956 Ave neighs/atom = 139.489 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 272.908826283126, Press = 1.80703621272541 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.48 | 5.48 | 5.48 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 15000 -13163.29 -13163.29 -13302.435 -13302.435 269.18406 269.18406 67071.024 67071.024 72.901676 72.901676 16000 -13156.686 -13156.686 -13299.24 -13299.24 275.78158 275.78158 67095.92 67095.92 -23.95422 -23.95422 Loop time of 26.5042 on 1 procs for 1000 steps with 4000 atoms Performance: 3.260 ns/day, 7.362 hours/ns, 37.730 timesteps/s 45.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 26.04 | 26.04 | 26.04 | 0.0 | 98.25 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.071955 | 0.071955 | 0.071955 | 0.0 | 0.27 Output | 2.6941e-05 | 2.6941e-05 | 2.6941e-05 | 0.0 | 0.00 Modify | 0.35133 | 0.35133 | 0.35133 | 0.0 | 1.33 Other | | 0.04137 | | | 0.16 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8074 ave 8074 max 8074 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 558114 ave 558114 max 558114 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 558114 Ave neighs/atom = 139.529 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 272.774067755697, Press = 2.59914434821963 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.48 | 5.48 | 5.48 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 16000 -13156.686 -13156.686 -13299.24 -13299.24 275.78158 275.78158 67095.92 67095.92 -23.95422 -23.95422 17000 -13164.138 -13164.138 -13302.114 -13302.114 266.92382 266.92382 67101.889 67101.889 -366.14391 -366.14391 Loop time of 25.9756 on 1 procs for 1000 steps with 4000 atoms Performance: 3.326 ns/day, 7.215 hours/ns, 38.498 timesteps/s 46.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 25.47 | 25.47 | 25.47 | 0.0 | 98.05 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.13229 | 0.13229 | 0.13229 | 0.0 | 0.51 Output | 2.6941e-05 | 2.6941e-05 | 2.6941e-05 | 0.0 | 0.00 Modify | 0.33177 | 0.33177 | 0.33177 | 0.0 | 1.28 Other | | 0.0416 | | | 0.16 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8108 ave 8108 max 8108 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 558032 ave 558032 max 558032 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 558032 Ave neighs/atom = 139.508 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 272.679005577847, Press = 2.6951424720759 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.48 | 5.48 | 5.48 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 17000 -13164.138 -13164.138 -13302.114 -13302.114 266.92382 266.92382 67101.889 67101.889 -366.14391 -366.14391 18000 -13158.139 -13158.139 -13299.147 -13299.147 272.7905 272.7905 67152.615 67152.615 -757.42099 -757.42099 Loop time of 25.0866 on 1 procs for 1000 steps with 4000 atoms Performance: 3.444 ns/day, 6.968 hours/ns, 39.862 timesteps/s 48.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 24.508 | 24.508 | 24.508 | 0.0 | 97.70 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.14327 | 0.14327 | 0.14327 | 0.0 | 0.57 Output | 3.4094e-05 | 3.4094e-05 | 3.4094e-05 | 0.0 | 0.00 Modify | 0.35304 | 0.35304 | 0.35304 | 0.0 | 1.41 Other | | 0.0818 | | | 0.33 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8108 ave 8108 max 8108 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 558032 ave 558032 max 558032 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 558032 Ave neighs/atom = 139.508 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 272.671025136128, Press = 0.80965694435852 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.48 | 5.48 | 5.48 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 18000 -13158.139 -13158.139 -13299.147 -13299.147 272.7905 272.7905 67152.615 67152.615 -757.42099 -757.42099 19000 -13161.133 -13161.133 -13301.37 -13301.37 271.29727 271.29727 67041.017 67041.017 572.47581 572.47581 Loop time of 24.2286 on 1 procs for 1000 steps with 4000 atoms Performance: 3.566 ns/day, 6.730 hours/ns, 41.273 timesteps/s 49.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 23.762 | 23.762 | 23.762 | 0.0 | 98.07 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.053115 | 0.053115 | 0.053115 | 0.0 | 0.22 Output | 3.4094e-05 | 3.4094e-05 | 3.4094e-05 | 0.0 | 0.00 Modify | 0.3918 | 0.3918 | 0.3918 | 0.0 | 1.62 Other | | 0.02159 | | | 0.09 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8064 ave 8064 max 8064 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 557900 ave 557900 max 557900 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 557900 Ave neighs/atom = 139.475 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 272.569044418885, Press = -0.43166164381519 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.48 | 5.48 | 5.48 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 19000 -13161.133 -13161.133 -13301.37 -13301.37 271.29727 271.29727 67041.017 67041.017 572.47581 572.47581 20000 -13157.235 -13157.235 -13299.398 -13299.398 275.02326 275.02326 67010.783 67010.783 993.6514 993.6514 Loop time of 24.1574 on 1 procs for 1000 steps with 4000 atoms Performance: 3.577 ns/day, 6.710 hours/ns, 41.395 timesteps/s 50.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 23.693 | 23.693 | 23.693 | 0.0 | 98.08 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.11222 | 0.11222 | 0.11222 | 0.0 | 0.46 Output | 3.5048e-05 | 3.5048e-05 | 3.5048e-05 | 0.0 | 0.00 Modify | 0.31118 | 0.31118 | 0.31118 | 0.0 | 1.29 Other | | 0.0413 | | | 0.17 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8110 ave 8110 max 8110 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 558080 ave 558080 max 558080 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 558080 Ave neighs/atom = 139.52 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 272.537867644681, Press = 2.78140178992006 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.48 | 5.48 | 5.48 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 20000 -13157.235 -13157.235 -13299.398 -13299.398 275.02326 275.02326 67010.783 67010.783 993.6514 993.6514 21000 -13155.677 -13155.677 -13297.034 -13297.034 273.46427 273.46427 67137.397 67137.397 -420.08428 -420.08428 Loop time of 25.5123 on 1 procs for 1000 steps with 4000 atoms Performance: 3.387 ns/day, 7.087 hours/ns, 39.197 timesteps/s 47.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 25.077 | 25.077 | 25.077 | 0.0 | 98.29 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.13261 | 0.13261 | 0.13261 | 0.0 | 0.52 Output | 3.7909e-05 | 3.7909e-05 | 3.7909e-05 | 0.0 | 0.00 Modify | 0.28144 | 0.28144 | 0.28144 | 0.0 | 1.10 Other | | 0.0215 | | | 0.08 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8052 ave 8052 max 8052 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 558198 ave 558198 max 558198 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 558198 Ave neighs/atom = 139.549 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 272.511314003641, Press = 3.18656445201876 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.48 | 5.48 | 5.48 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 21000 -13155.677 -13155.677 -13297.034 -13297.034 273.46427 273.46427 67137.397 67137.397 -420.08428 -420.08428 22000 -13158.432 -13158.432 -13299.506 -13299.506 272.9182 272.9182 67130.497 67130.497 -437.56319 -437.56319 Loop time of 26.9327 on 1 procs for 1000 steps with 4000 atoms Performance: 3.208 ns/day, 7.481 hours/ns, 37.130 timesteps/s 45.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 26.277 | 26.277 | 26.277 | 0.0 | 97.57 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.11326 | 0.11326 | 0.11326 | 0.0 | 0.42 Output | 3.3855e-05 | 3.3855e-05 | 3.3855e-05 | 0.0 | 0.00 Modify | 0.50055 | 0.50055 | 0.50055 | 0.0 | 1.86 Other | | 0.04151 | | | 0.15 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8096 ave 8096 max 8096 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 557900 ave 557900 max 557900 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 557900 Ave neighs/atom = 139.475 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 272.559129153945, Press = 1.20999032716377 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.48 | 5.48 | 5.48 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 22000 -13158.432 -13158.432 -13299.506 -13299.506 272.9182 272.9182 67130.497 67130.497 -437.56319 -437.56319 23000 -13157.088 -13157.088 -13299.301 -13299.301 275.12097 275.12097 67110.268 67110.268 -104.37461 -104.37461 Loop time of 26.6143 on 1 procs for 1000 steps with 4000 atoms Performance: 3.246 ns/day, 7.393 hours/ns, 37.574 timesteps/s 45.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 26.148 | 26.148 | 26.148 | 0.0 | 98.25 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.15284 | 0.15284 | 0.15284 | 0.0 | 0.57 Output | 3.3855e-05 | 3.3855e-05 | 3.3855e-05 | 0.0 | 0.00 Modify | 0.25217 | 0.25217 | 0.25217 | 0.0 | 0.95 Other | | 0.06148 | | | 0.23 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8080 ave 8080 max 8080 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 557952 ave 557952 max 557952 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 557952 Ave neighs/atom = 139.488 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 272.59989007381, Press = 0.739567402836069 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.48 | 5.48 | 5.48 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 23000 -13157.088 -13157.088 -13299.301 -13299.301 275.12097 275.12097 67110.268 67110.268 -104.37461 -104.37461 24000 -13157.308 -13157.308 -13300.467 -13300.467 276.95052 276.95052 67074.577 67074.577 224.46782 224.46782 Loop time of 25.9778 on 1 procs for 1000 steps with 4000 atoms Performance: 3.326 ns/day, 7.216 hours/ns, 38.494 timesteps/s 46.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 25.372 | 25.372 | 25.372 | 0.0 | 97.67 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.11246 | 0.11246 | 0.11246 | 0.0 | 0.43 Output | 7.0095e-05 | 7.0095e-05 | 7.0095e-05 | 0.0 | 0.00 Modify | 0.4317 | 0.4317 | 0.4317 | 0.0 | 1.66 Other | | 0.06178 | | | 0.24 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8068 ave 8068 max 8068 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 557958 ave 557958 max 557958 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 557958 Ave neighs/atom = 139.489 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 272.616095378179, Press = 1.31537061142848 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.48 | 5.48 | 5.48 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 24000 -13157.308 -13157.308 -13300.467 -13300.467 276.95052 276.95052 67074.577 67074.577 224.46782 224.46782 25000 -13159.493 -13159.493 -13299.549 -13299.549 270.94729 270.94729 67076.866 67076.866 131.37856 131.37856 Loop time of 26.9215 on 1 procs for 1000 steps with 4000 atoms Performance: 3.209 ns/day, 7.478 hours/ns, 37.145 timesteps/s 45.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 26.482 | 26.482 | 26.482 | 0.0 | 98.37 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.072388 | 0.072388 | 0.072388 | 0.0 | 0.27 Output | 3.2902e-05 | 3.2902e-05 | 3.2902e-05 | 0.0 | 0.00 Modify | 0.28531 | 0.28531 | 0.28531 | 0.0 | 1.06 Other | | 0.08154 | | | 0.30 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8071 ave 8071 max 8071 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 558064 ave 558064 max 558064 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 558064 Ave neighs/atom = 139.516 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 272.663283419343, Press = 2.15655493697805 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.48 | 5.48 | 5.48 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 25000 -13159.493 -13159.493 -13299.549 -13299.549 270.94729 270.94729 67076.866 67076.866 131.37856 131.37856 26000 -13160.554 -13160.554 -13298.283 -13298.283 266.4454 266.4454 67195.004 67195.004 -1154.0884 -1154.0884 Loop time of 26.3996 on 1 procs for 1000 steps with 4000 atoms Performance: 3.273 ns/day, 7.333 hours/ns, 37.879 timesteps/s 46.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 25.793 | 25.793 | 25.793 | 0.0 | 97.70 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.13287 | 0.13287 | 0.13287 | 0.0 | 0.50 Output | 3.314e-05 | 3.314e-05 | 3.314e-05 | 0.0 | 0.00 Modify | 0.36226 | 0.36226 | 0.36226 | 0.0 | 1.37 Other | | 0.1116 | | | 0.42 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8051 ave 8051 max 8051 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 557934 ave 557934 max 557934 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 557934 Ave neighs/atom = 139.483 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 272.675102955313, Press = 1.69725710157468 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.48 | 5.48 | 5.48 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 26000 -13160.554 -13160.554 -13298.283 -13298.283 266.4454 266.4454 67195.004 67195.004 -1154.0884 -1154.0884 27000 -13159.825 -13159.825 -13302.252 -13302.252 275.53611 275.53611 67127.307 67127.307 -661.30073 -661.30073 Loop time of 27.5851 on 1 procs for 1000 steps with 4000 atoms Performance: 3.132 ns/day, 7.663 hours/ns, 36.251 timesteps/s 43.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 27.189 | 27.189 | 27.189 | 0.0 | 98.56 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.082612 | 0.082612 | 0.082612 | 0.0 | 0.30 Output | 5.1975e-05 | 5.1975e-05 | 5.1975e-05 | 0.0 | 0.00 Modify | 0.27191 | 0.27191 | 0.27191 | 0.0 | 0.99 Other | | 0.04161 | | | 0.15 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8067 ave 8067 max 8067 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 557664 ave 557664 max 557664 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 557664 Ave neighs/atom = 139.416 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 272.736935252665, Press = -0.596487349106715 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.48 | 5.48 | 5.48 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 27000 -13159.825 -13159.825 -13302.252 -13302.252 275.53611 275.53611 67127.307 67127.307 -661.30073 -661.30073 28000 -13154.115 -13154.115 -13296.354 -13296.354 275.17024 275.17024 67055.76 67055.76 684.87142 684.87142 Loop time of 26.4504 on 1 procs for 1000 steps with 4000 atoms Performance: 3.266 ns/day, 7.347 hours/ns, 37.807 timesteps/s 46.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 25.826 | 25.826 | 25.826 | 0.0 | 97.64 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.17738 | 0.17738 | 0.17738 | 0.0 | 0.67 Output | 3.2902e-05 | 3.2902e-05 | 3.2902e-05 | 0.0 | 0.00 Modify | 0.4029 | 0.4029 | 0.4029 | 0.0 | 1.52 Other | | 0.04432 | | | 0.17 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8060 ave 8060 max 8060 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 557776 ave 557776 max 557776 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 557776 Ave neighs/atom = 139.444 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 272.799398314134, Press = 0.945936539584127 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.48 | 5.48 | 5.48 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 28000 -13154.115 -13154.115 -13296.354 -13296.354 275.17024 275.17024 67055.76 67055.76 684.87142 684.87142 29000 -13160.214 -13160.214 -13300.663 -13300.663 271.70718 271.70718 67066.621 67066.621 173.28898 173.28898 Loop time of 26.698 on 1 procs for 1000 steps with 4000 atoms Performance: 3.236 ns/day, 7.416 hours/ns, 37.456 timesteps/s 45.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 26.161 | 26.161 | 26.161 | 0.0 | 97.99 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.083858 | 0.083858 | 0.083858 | 0.0 | 0.31 Output | 3.3855e-05 | 3.3855e-05 | 3.3855e-05 | 0.0 | 0.00 Modify | 0.43184 | 0.43184 | 0.43184 | 0.0 | 1.62 Other | | 0.02127 | | | 0.08 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8107 ave 8107 max 8107 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 558032 ave 558032 max 558032 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 558032 Ave neighs/atom = 139.508 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 272.859691594385, Press = 1.51902651723371 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.48 | 5.48 | 5.48 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 29000 -13160.214 -13160.214 -13300.663 -13300.663 271.70718 271.70718 67066.621 67066.621 173.28898 173.28898 30000 -13155.748 -13155.748 -13297.733 -13297.733 274.68016 274.68016 67121.398 67121.398 -244.07431 -244.07431 Loop time of 25.9127 on 1 procs for 1000 steps with 4000 atoms Performance: 3.334 ns/day, 7.198 hours/ns, 38.591 timesteps/s 47.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 25.344 | 25.344 | 25.344 | 0.0 | 97.80 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.11301 | 0.11301 | 0.11301 | 0.0 | 0.44 Output | 3.2902e-05 | 3.2902e-05 | 3.2902e-05 | 0.0 | 0.00 Modify | 0.43462 | 0.43462 | 0.43462 | 0.0 | 1.68 Other | | 0.02152 | | | 0.08 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8073 ave 8073 max 8073 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 558066 ave 558066 max 558066 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 558066 Ave neighs/atom = 139.517 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 272.899406140198, Press = 1.32714078334768 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.48 | 5.48 | 5.48 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 30000 -13155.748 -13155.748 -13297.733 -13297.733 274.68016 274.68016 67121.398 67121.398 -244.07431 -244.07431 31000 -13157.384 -13157.384 -13297.338 -13297.338 270.75178 270.75178 67109.875 67109.875 -155.70448 -155.70448 Loop time of 27.1834 on 1 procs for 1000 steps with 4000 atoms Performance: 3.178 ns/day, 7.551 hours/ns, 36.787 timesteps/s 45.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 26.697 | 26.697 | 26.697 | 0.0 | 98.21 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.13302 | 0.13302 | 0.13302 | 0.0 | 0.49 Output | 3.6001e-05 | 3.6001e-05 | 3.6001e-05 | 0.0 | 0.00 Modify | 0.31163 | 0.31163 | 0.31163 | 0.0 | 1.15 Other | | 0.04187 | | | 0.15 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8055 ave 8055 max 8055 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 557958 ave 557958 max 557958 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 557958 Ave neighs/atom = 139.489 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 272.904094467705, Press = 0.603594245272464 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.48 | 5.48 | 5.48 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 31000 -13157.384 -13157.384 -13297.338 -13297.338 270.75178 270.75178 67109.875 67109.875 -155.70448 -155.70448 32000 -13157.829 -13157.829 -13298.539 -13298.539 272.21378 272.21378 67064.792 67064.792 463.67774 463.67774 Loop time of 28.1358 on 1 procs for 1000 steps with 4000 atoms Performance: 3.071 ns/day, 7.815 hours/ns, 35.542 timesteps/s 43.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 27.526 | 27.526 | 27.526 | 0.0 | 97.83 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.13282 | 0.13282 | 0.13282 | 0.0 | 0.47 Output | 2.5988e-05 | 2.5988e-05 | 2.5988e-05 | 0.0 | 0.00 Modify | 0.45566 | 0.45566 | 0.45566 | 0.0 | 1.62 Other | | 0.02161 | | | 0.08 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8086 ave 8086 max 8086 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 557906 ave 557906 max 557906 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 557906 Ave neighs/atom = 139.476 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 272.99272544973, Press = 0.569231265111638 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.48 | 5.48 | 5.48 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 32000 -13157.829 -13157.829 -13298.539 -13298.539 272.21378 272.21378 67064.792 67064.792 463.67774 463.67774 33000 -13155.634 -13155.634 -13297.377 -13297.377 274.2107 274.2107 67077.009 67077.009 361.4571 361.4571 Loop time of 27.3431 on 1 procs for 1000 steps with 4000 atoms Performance: 3.160 ns/day, 7.595 hours/ns, 36.572 timesteps/s 44.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 26.805 | 26.805 | 26.805 | 0.0 | 98.03 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.15279 | 0.15279 | 0.15279 | 0.0 | 0.56 Output | 3.5048e-05 | 3.5048e-05 | 3.5048e-05 | 0.0 | 0.00 Modify | 0.36408 | 0.36408 | 0.36408 | 0.0 | 1.33 Other | | 0.02159 | | | 0.08 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8059 ave 8059 max 8059 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 558016 ave 558016 max 558016 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 558016 Ave neighs/atom = 139.504 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 273.015279692984, Press = 1.57883631275377 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.48 | 5.48 | 5.48 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 33000 -13155.634 -13155.634 -13297.377 -13297.377 274.2107 274.2107 67077.009 67077.009 361.4571 361.4571 34000 -13158.394 -13158.394 -13301.217 -13301.217 276.30139 276.30139 67186.88 67186.88 -1278.2222 -1278.2222 Loop time of 30.7844 on 1 procs for 1000 steps with 4000 atoms Performance: 2.807 ns/day, 8.551 hours/ns, 32.484 timesteps/s 40.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 30.296 | 30.296 | 30.296 | 0.0 | 98.41 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.11354 | 0.11354 | 0.11354 | 0.0 | 0.37 Output | 2.5988e-05 | 2.5988e-05 | 2.5988e-05 | 0.0 | 0.00 Modify | 0.35359 | 0.35359 | 0.35359 | 0.0 | 1.15 Other | | 0.02176 | | | 0.07 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8100 ave 8100 max 8100 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 558126 ave 558126 max 558126 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 558126 Ave neighs/atom = 139.531 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 273.094227081922, Press = 1.29328647038 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.48 | 5.48 | 5.48 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 34000 -13158.394 -13158.394 -13301.217 -13301.217 276.30139 276.30139 67186.88 67186.88 -1278.2222 -1278.2222 35000 -13155.602 -13155.602 -13299.701 -13299.701 278.76783 278.76783 67131.394 67131.394 -455.53553 -455.53553 Loop time of 30.0777 on 1 procs for 1000 steps with 4000 atoms Performance: 2.873 ns/day, 8.355 hours/ns, 33.247 timesteps/s 40.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 29.611 | 29.611 | 29.611 | 0.0 | 98.45 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.15297 | 0.15297 | 0.15297 | 0.0 | 0.51 Output | 2.6941e-05 | 2.6941e-05 | 2.6941e-05 | 0.0 | 0.00 Modify | 0.29198 | 0.29198 | 0.29198 | 0.0 | 0.97 Other | | 0.02173 | | | 0.07 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8061 ave 8061 max 8061 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 557734 ave 557734 max 557734 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 557734 Ave neighs/atom = 139.434 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 273.099053555043, Press = -0.63209955980564 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.48 | 5.48 | 5.48 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 35000 -13155.602 -13155.602 -13299.701 -13299.701 278.76783 278.76783 67131.394 67131.394 -455.53553 -455.53553 36000 -13160.114 -13160.114 -13298.029 -13298.029 266.80576 266.80576 67010.872 67010.872 991.51057 991.51057 Loop time of 29.4997 on 1 procs for 1000 steps with 4000 atoms Performance: 2.929 ns/day, 8.194 hours/ns, 33.899 timesteps/s 41.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 28.944 | 28.944 | 28.944 | 0.0 | 98.12 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.13126 | 0.13126 | 0.13126 | 0.0 | 0.44 Output | 3.314e-05 | 3.314e-05 | 3.314e-05 | 0.0 | 0.00 Modify | 0.38274 | 0.38274 | 0.38274 | 0.0 | 1.30 Other | | 0.04167 | | | 0.14 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8083 ave 8083 max 8083 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 557902 ave 557902 max 557902 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 557902 Ave neighs/atom = 139.476 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 273.043302756955, Press = 0.727286807937457 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.48 | 5.48 | 5.48 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 36000 -13160.114 -13160.114 -13298.029 -13298.029 266.80576 266.80576 67010.872 67010.872 991.51057 991.51057 37000 -13157.752 -13157.752 -13298.919 -13298.919 273.09794 273.09794 67091.595 67091.595 33.500452 33.500452 Loop time of 28.8407 on 1 procs for 1000 steps with 4000 atoms Performance: 2.996 ns/day, 8.011 hours/ns, 34.673 timesteps/s 42.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 28.243 | 28.243 | 28.243 | 0.0 | 97.93 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.092585 | 0.092585 | 0.092585 | 0.0 | 0.32 Output | 4.6015e-05 | 4.6015e-05 | 4.6015e-05 | 0.0 | 0.00 Modify | 0.44377 | 0.44377 | 0.44377 | 0.0 | 1.54 Other | | 0.06163 | | | 0.21 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8074 ave 8074 max 8074 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 558214 ave 558214 max 558214 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 558214 Ave neighs/atom = 139.554 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 273.048689991603, Press = 1.17395536277355 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.48 | 5.48 | 5.48 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 37000 -13157.752 -13157.752 -13298.919 -13298.919 273.09794 273.09794 67091.595 67091.595 33.500452 33.500452 38000 -13153.549 -13153.549 -13296.809 -13296.809 277.14696 277.14696 67164.628 67164.628 -708.18758 -708.18758 Loop time of 29.1886 on 1 procs for 1000 steps with 4000 atoms Performance: 2.960 ns/day, 8.108 hours/ns, 34.260 timesteps/s 42.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 28.61 | 28.61 | 28.61 | 0.0 | 98.02 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.092886 | 0.092886 | 0.092886 | 0.0 | 0.32 Output | 2.6941e-05 | 2.6941e-05 | 2.6941e-05 | 0.0 | 0.00 Modify | 0.42396 | 0.42396 | 0.42396 | 0.0 | 1.45 Other | | 0.06158 | | | 0.21 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8083 ave 8083 max 8083 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 557948 ave 557948 max 557948 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 557948 Ave neighs/atom = 139.487 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 273.074836189847, Press = 0.60610615773104 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.48 | 5.48 | 5.48 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 38000 -13153.549 -13153.549 -13296.809 -13296.809 277.14696 277.14696 67164.628 67164.628 -708.18758 -708.18758 39000 -13157.165 -13157.165 -13299.494 -13299.494 275.34452 275.34452 67107.359 67107.359 -245.6087 -245.6087 Loop time of 28.289 on 1 procs for 1000 steps with 4000 atoms Performance: 3.054 ns/day, 7.858 hours/ns, 35.349 timesteps/s 43.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 27.721 | 27.721 | 27.721 | 0.0 | 97.99 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.23325 | 0.23325 | 0.23325 | 0.0 | 0.82 Output | 3.5048e-05 | 3.5048e-05 | 3.5048e-05 | 0.0 | 0.00 Modify | 0.31263 | 0.31263 | 0.31263 | 0.0 | 1.11 Other | | 0.02175 | | | 0.08 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8059 ave 8059 max 8059 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 557844 ave 557844 max 557844 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 557844 Ave neighs/atom = 139.461 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 273.058448416212, Press = 0.431136386601334 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.48 | 5.48 | 5.48 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 39000 -13157.165 -13157.165 -13299.494 -13299.494 275.34452 275.34452 67107.359 67107.359 -245.6087 -245.6087 40000 -13163.697 -13163.697 -13303.629 -13303.629 270.70773 270.70773 67018.82 67018.82 593.09102 593.09102 Loop time of 28.5066 on 1 procs for 1000 steps with 4000 atoms Performance: 3.031 ns/day, 7.918 hours/ns, 35.080 timesteps/s 42.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 28 | 28 | 28 | 0.0 | 98.22 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.092513 | 0.092513 | 0.092513 | 0.0 | 0.32 Output | 3.6955e-05 | 3.6955e-05 | 3.6955e-05 | 0.0 | 0.00 Modify | 0.33196 | 0.33196 | 0.33196 | 0.0 | 1.16 Other | | 0.08169 | | | 0.29 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8052 ave 8052 max 8052 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 558004 ave 558004 max 558004 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 558004 Ave neighs/atom = 139.501 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 273.032659621286, Press = 0.457854109421502 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.48 | 5.48 | 5.48 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 40000 -13163.697 -13163.697 -13303.629 -13303.629 270.70773 270.70773 67018.82 67018.82 593.09102 593.09102 41000 -13156.736 -13156.736 -13298.718 -13298.718 274.67501 274.67501 67045.103 67045.103 634.81029 634.81029 Loop time of 29.7752 on 1 procs for 1000 steps with 4000 atoms Performance: 2.902 ns/day, 8.271 hours/ns, 33.585 timesteps/s 41.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 29.228 | 29.228 | 29.228 | 0.0 | 98.16 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.17289 | 0.17289 | 0.17289 | 0.0 | 0.58 Output | 2.6941e-05 | 2.6941e-05 | 2.6941e-05 | 0.0 | 0.00 Modify | 0.3528 | 0.3528 | 0.3528 | 0.0 | 1.18 Other | | 0.02149 | | | 0.07 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8095 ave 8095 max 8095 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 558306 ave 558306 max 558306 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 558306 Ave neighs/atom = 139.577 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 273.004381842217, Press = 1.59597913029706 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.48 | 5.48 | 5.48 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 41000 -13156.736 -13156.736 -13298.718 -13298.718 274.67501 274.67501 67045.103 67045.103 634.81029 634.81029 42000 -13159.884 -13159.884 -13299.629 -13299.629 270.34604 270.34604 67164.125 67164.125 -893.95171 -893.95171 Loop time of 29.2453 on 1 procs for 1000 steps with 4000 atoms Performance: 2.954 ns/day, 8.124 hours/ns, 34.194 timesteps/s 41.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 28.645 | 28.645 | 28.645 | 0.0 | 97.95 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.09196 | 0.09196 | 0.09196 | 0.0 | 0.31 Output | 3.7909e-05 | 3.7909e-05 | 3.7909e-05 | 0.0 | 0.00 Modify | 0.46703 | 0.46703 | 0.46703 | 0.0 | 1.60 Other | | 0.04158 | | | 0.14 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8099 ave 8099 max 8099 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 558080 ave 558080 max 558080 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 558080 Ave neighs/atom = 139.52 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 272.966070134594, Press = 1.36945221493811 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.48 | 5.48 | 5.48 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 42000 -13159.884 -13159.884 -13299.629 -13299.629 270.34604 270.34604 67164.125 67164.125 -893.95171 -893.95171 43000 -13158.779 -13158.779 -13298.671 -13298.671 270.62964 270.62964 67130.353 67130.353 -476.47614 -476.47614 Loop time of 27.5421 on 1 procs for 1000 steps with 4000 atoms Performance: 3.137 ns/day, 7.651 hours/ns, 36.308 timesteps/s 44.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 26.834 | 26.834 | 26.834 | 0.0 | 97.43 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.15348 | 0.15348 | 0.15348 | 0.0 | 0.56 Output | 3.2902e-05 | 3.2902e-05 | 3.2902e-05 | 0.0 | 0.00 Modify | 0.49313 | 0.49313 | 0.49313 | 0.0 | 1.79 Other | | 0.06184 | | | 0.22 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8069 ave 8069 max 8069 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 557876 ave 557876 max 557876 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 557876 Ave neighs/atom = 139.469 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" jump SELF break # Write final averaged volume to file if temperature and volume have converged; otherwise wirte a # flag to indicate non-convergence. variable myStep equal step if "${myStep} < 2000000" then "print '${V}' file output/vol_T273.15.out" else "print 'not_converged' file output/vol_T273.15.out" print '${V}' file output/vol_T273.15.out 67092.4528761992 print "LAMMPS calculation completed" LAMMPS calculation completed quit 0