# 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 ${neigh_skin} bin neighbor 2 bin # create a supercell with cubic lattice (fcc, bcc, sc, or diamond) # using 10*10*10 conventional (orthogonal) unit cells variable latticeconst_converted equal 3.6390298828482632*${_u_distance} variable latticeconst_converted equal 3.6390298828482632*1 lattice fcc ${latticeconst_converted} lattice fcc 3.63902988284826 Lattice spacing in x,y,z = 3.63903 3.63903 3.63903 region simbox block 0 10 0 10 0 10 units lattice create_box 1 simbox Created orthogonal box = (0 0 0) to (36.3903 36.3903 36.3903) 1 by 1 by 1 MPI processor grid create_atoms 1 box Created 4000 atoms create_atoms CPU = 0.000460148 secs variable mass_converted equal 63.546*${_u_mass} variable mass_converted equal 63.546*1 # specify which KIM Model to use pair_style kim EAM_Dynamo_MendelevKing_2008_Cu__MO_748636486270_005 pair_coeff * * Cu mass 1 ${mass_converted} mass 1 63.546 # initial volume variable v equal vol # assign formula variable V0 equal ${v} # evaluate initial value variable V0 equal 48189.9932835559 variable V0_metal equal ${V0}/(${_u_distance}*${_u_distance}*${_u_distance}) variable V0_metal equal 48189.9932835559/(${_u_distance}*${_u_distance}*${_u_distance}) variable V0_metal equal 48189.9932835559/(1*${_u_distance}*${_u_distance}) variable V0_metal equal 48189.9932835559/(1*1*${_u_distance}) variable V0_metal equal 48189.9932835559/(1*1*1) variable V0_metal_times1000 equal ${V0_metal}*1000 variable V0_metal_times1000 equal 48189.9932835559*1000 print "Initial system volume: ${V0_metal} Angstroms^3" Initial system volume: 48189.9932835559 Angstroms^3 # set the time step to 0.001 picoseconds variable timestep_converted equal 0.001*${_u_time} variable timestep_converted equal 0.001*1 timestep ${timestep_converted} timestep 0.001 variable temp_converted equal 293.15*${_u_temperature} variable temp_converted equal 293.15*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 293.15 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 293.15 ${temp_converted} ${Tdamp_converted} iso ${press_converted} ${press_converted} ${Pdamp_converted} fix ensemble all npt temp 293.15 293.15 ${Tdamp_converted} iso ${press_converted} ${press_converted} ${Pdamp_converted} fix ensemble all npt temp 293.15 293.15 0.1 iso ${press_converted} ${press_converted} ${Pdamp_converted} fix ensemble all npt temp 293.15 293.15 0.1 iso 0 ${press_converted} ${Pdamp_converted} fix ensemble all npt temp 293.15 293.15 0.1 iso 0 0 ${Pdamp_converted} fix ensemble all npt temp 293.15 293.15 0.1 iso 0 0 1 # compute the time averages of pressure, temperature, and volume, respectively # ignore the first 5000 timesteps variable etotal_metal equal etotal/${_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 "293.15 - 0.2" variable T_up equal "293.15 + 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 ghost atom cutoff = 8 binsize = 4, bins = 10 10 10 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 8 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Per MPI rank memory allocation (min/avg/max) = 6.243 | 6.243 | 6.243 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 0 -13539.344 -13539.344 -13690.877 -13690.877 293.15 293.15 48189.993 48189.993 3358.6329 3358.6329 1000 -13378.958 -13378.958 -13534.184 -13534.184 300.29677 300.29677 48525.833 48525.833 -642.78281 -642.78281 Loop time of 27.2518 on 1 procs for 1000 steps with 4000 atoms Performance: 3.170 ns/day, 7.570 hours/ns, 36.695 timesteps/s 55.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 26.852 | 26.852 | 26.852 | 0.0 | 98.53 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.07349 | 0.07349 | 0.07349 | 0.0 | 0.27 Output | 4.7922e-05 | 4.7922e-05 | 4.7922e-05 | 0.0 | 0.00 Modify | 0.30407 | 0.30407 | 0.30407 | 0.0 | 1.12 Other | | 0.02191 | | | 0.08 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: 704000 ave 704000 max 704000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 704000 Ave neighs/atom = 176 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 = ${P}" flag: Temp = 0, Press = 0 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 6.243 | 6.243 | 6.243 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 1000 -13378.958 -13378.958 -13534.184 -13534.184 300.29677 300.29677 48525.833 48525.833 -642.78281 -642.78281 2000 -13390.209 -13390.209 -13534.852 -13534.852 279.82006 279.82006 48511.934 48511.934 -708.77453 -708.77453 Loop time of 29.6173 on 1 procs for 1000 steps with 4000 atoms Performance: 2.917 ns/day, 8.227 hours/ns, 33.764 timesteps/s 52.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 29.056 | 29.056 | 29.056 | 0.0 | 98.11 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.1741 | 0.1741 | 0.1741 | 0.0 | 0.59 Output | 4.4107e-05 | 4.4107e-05 | 4.4107e-05 | 0.0 | 0.00 Modify | 0.36483 | 0.36483 | 0.36483 | 0.0 | 1.23 Other | | 0.02185 | | | 0.07 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 710314 ave 710314 max 710314 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 710314 Ave neighs/atom = 177.578 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 0, Press = 0 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 6.243 | 6.243 | 6.243 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 2000 -13390.209 -13390.209 -13534.852 -13534.852 279.82006 279.82006 48511.934 48511.934 -708.77453 -708.77453 3000 -13385.793 -13385.793 -13533.097 -13533.097 284.97108 284.97108 48442.291 48442.291 1537.6442 1537.6442 Loop time of 33.7392 on 1 procs for 1000 steps with 4000 atoms Performance: 2.561 ns/day, 9.372 hours/ns, 29.639 timesteps/s 46.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 33.258 | 33.258 | 33.258 | 0.0 | 98.57 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.13368 | 0.13368 | 0.13368 | 0.0 | 0.40 Output | 5.6028e-05 | 5.6028e-05 | 5.6028e-05 | 0.0 | 0.00 Modify | 0.30476 | 0.30476 | 0.30476 | 0.0 | 0.90 Other | | 0.04242 | | | 0.13 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 710368 ave 710368 max 710368 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 710368 Ave neighs/atom = 177.592 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 0, Press = 0 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 6.243 | 6.243 | 6.243 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 3000 -13385.793 -13385.793 -13533.097 -13533.097 284.97108 284.97108 48442.291 48442.291 1537.6442 1537.6442 4000 -13386.781 -13386.781 -13541.191 -13541.191 298.71753 298.71753 48464.349 48464.349 495.18349 495.18349 Loop time of 34.6322 on 1 procs for 1000 steps with 4000 atoms Performance: 2.495 ns/day, 9.620 hours/ns, 28.875 timesteps/s 45.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 34.085 | 34.085 | 34.085 | 0.0 | 98.42 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.14431 | 0.14431 | 0.14431 | 0.0 | 0.42 Output | 4.3869e-05 | 4.3869e-05 | 4.3869e-05 | 0.0 | 0.00 Modify | 0.32086 | 0.32086 | 0.32086 | 0.0 | 0.93 Other | | 0.082 | | | 0.24 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 710924 ave 710924 max 710924 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 710924 Ave neighs/atom = 177.731 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 0, Press = 0 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 6.243 | 6.243 | 6.243 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 4000 -13386.781 -13386.781 -13541.191 -13541.191 298.71753 298.71753 48464.349 48464.349 495.18349 495.18349 5000 -13388.539 -13388.539 -13538.611 -13538.611 290.32285 290.32285 48516.311 48516.311 -908.32651 -908.32651 Loop time of 42.4301 on 1 procs for 1000 steps with 4000 atoms Performance: 2.036 ns/day, 11.786 hours/ns, 23.568 timesteps/s 37.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 41.526 | 41.526 | 41.526 | 0.0 | 97.87 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.23447 | 0.23447 | 0.23447 | 0.0 | 0.55 Output | 3.2902e-05 | 3.2902e-05 | 3.2902e-05 | 0.0 | 0.00 Modify | 0.58735 | 0.58735 | 0.58735 | 0.0 | 1.38 Other | | 0.08204 | | | 0.19 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 710546 ave 710546 max 710546 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 710546 Ave neighs/atom = 177.637 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 289.435722014675, Press = -258.806110287293 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 6.243 | 6.243 | 6.243 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 5000 -13388.539 -13388.539 -13538.611 -13538.611 290.32285 290.32285 48516.311 48516.311 -908.32651 -908.32651 6000 -13384.573 -13384.573 -13537.689 -13537.689 296.21346 296.21346 48486.731 48486.731 -48.777738 -48.777738 Loop time of 41.2454 on 1 procs for 1000 steps with 4000 atoms Performance: 2.095 ns/day, 11.457 hours/ns, 24.245 timesteps/s 38.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 40.577 | 40.577 | 40.577 | 0.0 | 98.38 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.14449 | 0.14449 | 0.14449 | 0.0 | 0.35 Output | 3.3855e-05 | 3.3855e-05 | 3.3855e-05 | 0.0 | 0.00 Modify | 0.44172 | 0.44172 | 0.44172 | 0.0 | 1.07 Other | | 0.08201 | | | 0.20 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 710452 ave 710452 max 710452 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 710452 Ave neighs/atom = 177.613 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 292.548670622863, Press = 3.39199209453971 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 6.243 | 6.243 | 6.243 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 6000 -13384.573 -13384.573 -13537.689 -13537.689 296.21346 296.21346 48486.731 48486.731 -48.777738 -48.777738 7000 -13389.563 -13389.563 -13537.974 -13537.974 287.11121 287.11121 48509.671 48509.671 -612.45079 -612.45079 Loop time of 43.2942 on 1 procs for 1000 steps with 4000 atoms Performance: 1.996 ns/day, 12.026 hours/ns, 23.098 timesteps/s 36.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 42.591 | 42.591 | 42.591 | 0.0 | 98.37 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.14474 | 0.14474 | 0.14474 | 0.0 | 0.33 Output | 3.2902e-05 | 3.2902e-05 | 3.2902e-05 | 0.0 | 0.00 Modify | 0.4864 | 0.4864 | 0.4864 | 0.0 | 1.12 Other | | 0.07251 | | | 0.17 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 710314 ave 710314 max 710314 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 710314 Ave neighs/atom = 177.578 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 292.968786003505, Press = 0.847405258307876 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 6.243 | 6.243 | 6.243 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 7000 -13389.563 -13389.563 -13537.974 -13537.974 287.11121 287.11121 48509.671 48509.671 -612.45079 -612.45079 8000 -13387.027 -13387.027 -13536.916 -13536.916 289.97111 289.97111 48486.633 48486.633 163.34499 163.34499 Loop time of 45.6603 on 1 procs for 1000 steps with 4000 atoms Performance: 1.892 ns/day, 12.683 hours/ns, 21.901 timesteps/s 34.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 44.913 | 44.913 | 44.913 | 0.0 | 98.36 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.20485 | 0.20485 | 0.20485 | 0.0 | 0.45 Output | 3.6955e-05 | 3.6955e-05 | 3.6955e-05 | 0.0 | 0.00 Modify | 0.45932 | 0.45932 | 0.45932 | 0.0 | 1.01 Other | | 0.08334 | | | 0.18 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 710414 ave 710414 max 710414 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 710414 Ave neighs/atom = 177.603 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 293.022274018474, Press = -5.05681971715674 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 6.243 | 6.243 | 6.243 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 8000 -13387.027 -13387.027 -13536.916 -13536.916 289.97111 289.97111 48486.633 48486.633 163.34499 163.34499 9000 -13390.077 -13390.077 -13541.369 -13541.369 292.68462 292.68462 48530.307 48530.307 -1531.8928 -1531.8928 Loop time of 46.6276 on 1 procs for 1000 steps with 4000 atoms Performance: 1.853 ns/day, 12.952 hours/ns, 21.447 timesteps/s 34.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 45.718 | 45.718 | 45.718 | 0.0 | 98.05 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.15465 | 0.15465 | 0.15465 | 0.0 | 0.33 Output | 3.314e-05 | 3.314e-05 | 3.314e-05 | 0.0 | 0.00 Modify | 0.63262 | 0.63262 | 0.63262 | 0.0 | 1.36 Other | | 0.1223 | | | 0.26 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 710594 ave 710594 max 710594 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 710594 Ave neighs/atom = 177.649 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 292.986375130671, Press = -5.91365491328172 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 6.243 | 6.243 | 6.243 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 9000 -13390.077 -13390.077 -13541.369 -13541.369 292.68462 292.68462 48530.307 48530.307 -1531.8928 -1531.8928 10000 -13384.688 -13384.688 -13538.157 -13538.157 296.89611 296.89611 48485.61 48485.61 -27.602079 -27.602079 Loop time of 47.5248 on 1 procs for 1000 steps with 4000 atoms Performance: 1.818 ns/day, 13.201 hours/ns, 21.042 timesteps/s 33.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 46.522 | 46.522 | 46.522 | 0.0 | 97.89 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.21633 | 0.21633 | 0.21633 | 0.0 | 0.46 Output | 4.2915e-05 | 4.2915e-05 | 4.2915e-05 | 0.0 | 0.00 Modify | 0.72391 | 0.72391 | 0.72391 | 0.0 | 1.52 Other | | 0.06268 | | | 0.13 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 709882 ave 709882 max 709882 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 709882 Ave neighs/atom = 177.47 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 292.711821298366, Press = 6.58989208177864 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 6.243 | 6.243 | 6.243 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 10000 -13384.688 -13384.688 -13538.157 -13538.157 296.89611 296.89611 48485.61 48485.61 -27.602079 -27.602079 11000 -13389.943 -13389.943 -13540.507 -13540.507 291.27635 291.27635 48407.813 48407.813 2114.9579 2114.9579 Loop time of 47.9157 on 1 procs for 1000 steps with 4000 atoms Performance: 1.803 ns/day, 13.310 hours/ns, 20.870 timesteps/s 33.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 47.17 | 47.17 | 47.17 | 0.0 | 98.44 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.19806 | 0.19806 | 0.19806 | 0.0 | 0.41 Output | 3.4094e-05 | 3.4094e-05 | 3.4094e-05 | 0.0 | 0.00 Modify | 0.50538 | 0.50538 | 0.50538 | 0.0 | 1.05 Other | | 0.04201 | | | 0.09 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 710092 ave 710092 max 710092 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 710092 Ave neighs/atom = 177.523 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 292.509838554228, Press = -1.42897224911693 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 6.243 | 6.243 | 6.243 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 11000 -13389.943 -13389.943 -13540.507 -13540.507 291.27635 291.27635 48407.813 48407.813 2114.9579 2114.9579 12000 -13385.307 -13385.307 -13539.267 -13539.267 297.84582 297.84582 48512.432 48512.432 -656.69658 -656.69658 Loop time of 47.2576 on 1 procs for 1000 steps with 4000 atoms Performance: 1.828 ns/day, 13.127 hours/ns, 21.161 timesteps/s 33.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 46.44 | 46.44 | 46.44 | 0.0 | 98.27 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.174 | 0.174 | 0.174 | 0.0 | 0.37 Output | 3.2187e-05 | 3.2187e-05 | 3.2187e-05 | 0.0 | 0.00 Modify | 0.62197 | 0.62197 | 0.62197 | 0.0 | 1.32 Other | | 0.0221 | | | 0.05 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 711102 ave 711102 max 711102 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 711102 Ave neighs/atom = 177.775 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 292.42107280016, Press = -11.2565406073283 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 6.243 | 6.243 | 6.243 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 12000 -13385.307 -13385.307 -13539.267 -13539.267 297.84582 297.84582 48512.432 48512.432 -656.69658 -656.69658 13000 -13387.729 -13387.729 -13540.093 -13540.093 294.75767 294.75767 48490.188 48490.188 -245.42963 -245.42963 Loop time of 46.7074 on 1 procs for 1000 steps with 4000 atoms Performance: 1.850 ns/day, 12.974 hours/ns, 21.410 timesteps/s 34.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 45.996 | 45.996 | 45.996 | 0.0 | 98.48 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.15525 | 0.15525 | 0.15525 | 0.0 | 0.33 Output | 3.5048e-05 | 3.5048e-05 | 3.5048e-05 | 0.0 | 0.00 Modify | 0.51389 | 0.51389 | 0.51389 | 0.0 | 1.10 Other | | 0.04212 | | | 0.09 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 710096 ave 710096 max 710096 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 710096 Ave neighs/atom = 177.524 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 292.68720506666, Press = -0.161005148394091 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 6.243 | 6.243 | 6.243 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 13000 -13387.729 -13387.729 -13540.093 -13540.093 294.75767 294.75767 48490.188 48490.188 -245.42963 -245.42963 14000 -13389.525 -13389.525 -13542.308 -13542.308 295.57077 295.57077 48467.296 48467.296 235.60207 235.60207 Loop time of 42.9724 on 1 procs for 1000 steps with 4000 atoms Performance: 2.011 ns/day, 11.937 hours/ns, 23.271 timesteps/s 36.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 42.223 | 42.223 | 42.223 | 0.0 | 98.26 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.094527 | 0.094527 | 0.094527 | 0.0 | 0.22 Output | 3.314e-05 | 3.314e-05 | 3.314e-05 | 0.0 | 0.00 Modify | 0.573 | 0.573 | 0.573 | 0.0 | 1.33 Other | | 0.08219 | | | 0.19 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 710302 ave 710302 max 710302 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 710302 Ave neighs/atom = 177.576 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 292.819687215534, Press = 1.14501753394109 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 6.243 | 6.243 | 6.243 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 14000 -13389.525 -13389.525 -13542.308 -13542.308 295.57077 295.57077 48467.296 48467.296 235.60207 235.60207 15000 -13386.044 -13386.044 -13532.322 -13532.322 282.98522 282.98522 48474.94 48474.94 566.871 566.871 Loop time of 43.3147 on 1 procs for 1000 steps with 4000 atoms Performance: 1.995 ns/day, 12.032 hours/ns, 23.087 timesteps/s 36.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 42.618 | 42.618 | 42.618 | 0.0 | 98.39 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.09412 | 0.09412 | 0.09412 | 0.0 | 0.22 Output | 2.718e-05 | 2.718e-05 | 2.718e-05 | 0.0 | 0.00 Modify | 0.54068 | 0.54068 | 0.54068 | 0.0 | 1.25 Other | | 0.06186 | | | 0.14 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 710344 ave 710344 max 710344 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 710344 Ave neighs/atom = 177.586 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 292.652286287665, Press = -1.25844363313207 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 6.243 | 6.243 | 6.243 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 15000 -13386.044 -13386.044 -13532.322 -13532.322 282.98522 282.98522 48474.94 48474.94 566.871 566.871 16000 -13388.42 -13388.42 -13539.543 -13539.543 292.35875 292.35875 48461.729 48461.729 615.89401 615.89401 Loop time of 41.4037 on 1 procs for 1000 steps with 4000 atoms Performance: 2.087 ns/day, 11.501 hours/ns, 24.152 timesteps/s 38.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 40.716 | 40.716 | 40.716 | 0.0 | 98.34 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.19407 | 0.19407 | 0.19407 | 0.0 | 0.47 Output | 3.2902e-05 | 3.2902e-05 | 3.2902e-05 | 0.0 | 0.00 Modify | 0.43147 | 0.43147 | 0.43147 | 0.0 | 1.04 Other | | 0.06219 | | | 0.15 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 710768 ave 710768 max 710768 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 710768 Ave neighs/atom = 177.692 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 292.601539161207, Press = -1.26198546599916 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 6.243 | 6.243 | 6.243 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 16000 -13388.42 -13388.42 -13539.543 -13539.543 292.35875 292.35875 48461.729 48461.729 615.89401 615.89401 17000 -13386.63 -13386.63 -13540.398 -13540.398 297.47569 297.47569 48512.647 48512.647 -874.21036 -874.21036 Loop time of 42.3681 on 1 procs for 1000 steps with 4000 atoms Performance: 2.039 ns/day, 11.769 hours/ns, 23.603 timesteps/s 37.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 41.9 | 41.9 | 41.9 | 0.0 | 98.90 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.094518 | 0.094518 | 0.094518 | 0.0 | 0.22 Output | 2.6941e-05 | 2.6941e-05 | 2.6941e-05 | 0.0 | 0.00 Modify | 0.30115 | 0.30115 | 0.30115 | 0.0 | 0.71 Other | | 0.07219 | | | 0.17 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 710670 ave 710670 max 710670 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 710670 Ave neighs/atom = 177.667 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 292.575532059487, Press = -4.30122067120123 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 6.243 | 6.243 | 6.243 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 17000 -13386.63 -13386.63 -13540.398 -13540.398 297.47569 297.47569 48512.647 48512.647 -874.21036 -874.21036 18000 -13390.262 -13390.262 -13540.891 -13540.891 291.40155 291.40155 48540.511 48540.511 -1759.6316 -1759.6316 Loop time of 42.5936 on 1 procs for 1000 steps with 4000 atoms Performance: 2.028 ns/day, 11.832 hours/ns, 23.478 timesteps/s 37.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 41.985 | 41.985 | 41.985 | 0.0 | 98.57 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.11429 | 0.11429 | 0.11429 | 0.0 | 0.27 Output | 3.314e-05 | 3.314e-05 | 3.314e-05 | 0.0 | 0.00 Modify | 0.43227 | 0.43227 | 0.43227 | 0.0 | 1.01 Other | | 0.06209 | | | 0.15 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 710070 ave 710070 max 710070 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 710070 Ave neighs/atom = 177.518 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 292.603206154337, Press = 2.1587977918158 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 6.243 | 6.243 | 6.243 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 18000 -13390.262 -13390.262 -13540.891 -13540.891 291.40155 291.40155 48540.511 48540.511 -1759.6316 -1759.6316 19000 -13385.789 -13385.789 -13536.997 -13536.997 292.52151 292.52151 48452.473 48452.473 1101.2783 1101.2783 Loop time of 41.5944 on 1 procs for 1000 steps with 4000 atoms Performance: 2.077 ns/day, 11.554 hours/ns, 24.042 timesteps/s 38.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 40.876 | 40.876 | 40.876 | 0.0 | 98.27 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.092481 | 0.092481 | 0.092481 | 0.0 | 0.22 Output | 3.3855e-05 | 3.3855e-05 | 3.3855e-05 | 0.0 | 0.00 Modify | 0.54293 | 0.54293 | 0.54293 | 0.0 | 1.31 Other | | 0.08262 | | | 0.20 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 709842 ave 709842 max 709842 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 709842 Ave neighs/atom = 177.46 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 292.566079273352, Press = 1.23431428921982 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 6.243 | 6.243 | 6.243 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 19000 -13385.789 -13385.789 -13536.997 -13536.997 292.52151 292.52151 48452.473 48452.473 1101.2783 1101.2783 20000 -13391.965 -13391.965 -13539.93 -13539.93 286.2482 286.2482 48463.929 48463.929 518.68752 518.68752 Loop time of 42.6775 on 1 procs for 1000 steps with 4000 atoms Performance: 2.024 ns/day, 11.855 hours/ns, 23.432 timesteps/s 37.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 42.131 | 42.131 | 42.131 | 0.0 | 98.72 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.11375 | 0.11375 | 0.11375 | 0.0 | 0.27 Output | 3.3855e-05 | 3.3855e-05 | 3.3855e-05 | 0.0 | 0.00 Modify | 0.39066 | 0.39066 | 0.39066 | 0.0 | 0.92 Other | | 0.04201 | | | 0.10 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 710678 ave 710678 max 710678 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 710678 Ave neighs/atom = 177.669 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 292.498844606752, Press = -1.23939015837458 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 6.243 | 6.243 | 6.243 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 20000 -13391.965 -13391.965 -13539.93 -13539.93 286.2482 286.2482 48463.929 48463.929 518.68752 518.68752 21000 -13388.218 -13388.218 -13538.537 -13538.537 290.80322 290.80322 48495.257 48495.257 -284.02411 -284.02411 Loop time of 41.7766 on 1 procs for 1000 steps with 4000 atoms Performance: 2.068 ns/day, 11.605 hours/ns, 23.937 timesteps/s 38.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 40.966 | 40.966 | 40.966 | 0.0 | 98.06 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.1751 | 0.1751 | 0.1751 | 0.0 | 0.42 Output | 2.6941e-05 | 2.6941e-05 | 2.6941e-05 | 0.0 | 0.00 Modify | 0.57268 | 0.57268 | 0.57268 | 0.0 | 1.37 Other | | 0.06234 | | | 0.15 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 710424 ave 710424 max 710424 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 710424 Ave neighs/atom = 177.606 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 292.543549218365, Press = -0.0188565577923315 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 6.243 | 6.243 | 6.243 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 21000 -13388.218 -13388.218 -13538.537 -13538.537 290.80322 290.80322 48495.257 48495.257 -284.02411 -284.02411 22000 -13380.879 -13380.879 -13537.378 -13537.378 302.75937 302.75937 48472.451 48472.451 681.2509 681.2509 Loop time of 44.4621 on 1 procs for 1000 steps with 4000 atoms Performance: 1.943 ns/day, 12.351 hours/ns, 22.491 timesteps/s 35.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 43.744 | 43.744 | 43.744 | 0.0 | 98.39 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.2349 | 0.2349 | 0.2349 | 0.0 | 0.53 Output | 2.6941e-05 | 2.6941e-05 | 2.6941e-05 | 0.0 | 0.00 Modify | 0.41082 | 0.41082 | 0.41082 | 0.0 | 0.92 Other | | 0.07195 | | | 0.16 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 710340 ave 710340 max 710340 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 710340 Ave neighs/atom = 177.585 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 292.642230803183, Press = -0.379135392235919 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 6.243 | 6.243 | 6.243 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 22000 -13380.879 -13380.879 -13537.378 -13537.378 302.75937 302.75937 48472.451 48472.451 681.2509 681.2509 23000 -13386.7 -13386.7 -13537.849 -13537.849 292.40788 292.40788 48488.546 48488.546 -35.833321 -35.833321 Loop time of 42.5662 on 1 procs for 1000 steps with 4000 atoms Performance: 2.030 ns/day, 11.824 hours/ns, 23.493 timesteps/s 37.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 41.859 | 41.859 | 41.859 | 0.0 | 98.34 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.11391 | 0.11391 | 0.11391 | 0.0 | 0.27 Output | 2.7895e-05 | 2.7895e-05 | 2.7895e-05 | 0.0 | 0.00 Modify | 0.49125 | 0.49125 | 0.49125 | 0.0 | 1.15 Other | | 0.1021 | | | 0.24 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 710788 ave 710788 max 710788 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 710788 Ave neighs/atom = 177.697 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 292.678933306379, Press = -1.92495012126037 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 6.243 | 6.243 | 6.243 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 23000 -13386.7 -13386.7 -13537.849 -13537.849 292.40788 292.40788 48488.546 48488.546 -35.833321 -35.833321 24000 -13387.281 -13387.281 -13538.767 -13538.767 293.06001 293.06001 48540.409 48540.409 -1553.4742 -1553.4742 Loop time of 42.2316 on 1 procs for 1000 steps with 4000 atoms Performance: 2.046 ns/day, 11.731 hours/ns, 23.679 timesteps/s 37.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 41.368 | 41.368 | 41.368 | 0.0 | 97.95 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.19461 | 0.19461 | 0.19461 | 0.0 | 0.46 Output | 3.314e-05 | 3.314e-05 | 3.314e-05 | 0.0 | 0.00 Modify | 0.57692 | 0.57692 | 0.57692 | 0.0 | 1.37 Other | | 0.09216 | | | 0.22 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 710338 ave 710338 max 710338 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 710338 Ave neighs/atom = 177.584 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 292.779198590454, Press = -1.00192727533139 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 6.243 | 6.243 | 6.243 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 24000 -13387.281 -13387.281 -13538.767 -13538.767 293.06001 293.06001 48540.409 48540.409 -1553.4742 -1553.4742 25000 -13386.347 -13386.347 -13538.042 -13538.042 293.46386 293.46386 48433.869 48433.869 1636.2588 1636.2588 Loop time of 42.6533 on 1 procs for 1000 steps with 4000 atoms Performance: 2.026 ns/day, 11.848 hours/ns, 23.445 timesteps/s 37.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 42.043 | 42.043 | 42.043 | 0.0 | 98.57 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.1144 | 0.1144 | 0.1144 | 0.0 | 0.27 Output | 2.5988e-05 | 2.5988e-05 | 2.5988e-05 | 0.0 | 0.00 Modify | 0.45348 | 0.45348 | 0.45348 | 0.0 | 1.06 Other | | 0.04221 | | | 0.10 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 710072 ave 710072 max 710072 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 710072 Ave neighs/atom = 177.518 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 292.751809291022, Press = 1.44415740272809 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 6.243 | 6.243 | 6.243 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 25000 -13386.347 -13386.347 -13538.042 -13538.042 293.46386 293.46386 48433.869 48433.869 1636.2588 1636.2588 26000 -13387.589 -13387.589 -13537.779 -13537.779 290.55385 290.55385 48475.574 48475.574 459.65365 459.65365 Loop time of 40.87 on 1 procs for 1000 steps with 4000 atoms Performance: 2.114 ns/day, 11.353 hours/ns, 24.468 timesteps/s 38.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 40.272 | 40.272 | 40.272 | 0.0 | 98.54 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.094334 | 0.094334 | 0.094334 | 0.0 | 0.23 Output | 2.5988e-05 | 2.5988e-05 | 2.5988e-05 | 0.0 | 0.00 Modify | 0.37142 | 0.37142 | 0.37142 | 0.0 | 0.91 Other | | 0.1321 | | | 0.32 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 710866 ave 710866 max 710866 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 710866 Ave neighs/atom = 177.716 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 292.780592830648, Press = -2.50495098342993 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 6.243 | 6.243 | 6.243 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 26000 -13387.589 -13387.589 -13537.779 -13537.779 290.55385 290.55385 48475.574 48475.574 459.65365 459.65365 27000 -13387.839 -13387.839 -13538.713 -13538.713 291.87501 291.87501 48530.577 48530.577 -1202.3436 -1202.3436 Loop time of 40.5111 on 1 procs for 1000 steps with 4000 atoms Performance: 2.133 ns/day, 11.253 hours/ns, 24.685 timesteps/s 39.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 39.703 | 39.703 | 39.703 | 0.0 | 98.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.15413 | 0.15413 | 0.15413 | 0.0 | 0.38 Output | 3.5048e-05 | 3.5048e-05 | 3.5048e-05 | 0.0 | 0.00 Modify | 0.61227 | 0.61227 | 0.61227 | 0.0 | 1.51 Other | | 0.04206 | | | 0.10 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 710806 ave 710806 max 710806 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 710806 Ave neighs/atom = 177.702 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 292.75182908078, Press = -0.63489665263451 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 6.243 | 6.243 | 6.243 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 27000 -13387.839 -13387.839 -13538.713 -13538.713 291.87501 291.87501 48530.577 48530.577 -1202.3436 -1202.3436 28000 -13387.046 -13387.046 -13537.288 -13537.288 290.65426 290.65426 48503.176 48503.176 -316.5679 -316.5679 Loop time of 41.2815 on 1 procs for 1000 steps with 4000 atoms Performance: 2.093 ns/day, 11.467 hours/ns, 24.224 timesteps/s 38.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 40.513 | 40.513 | 40.513 | 0.0 | 98.14 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.19478 | 0.19478 | 0.19478 | 0.0 | 0.47 Output | 2.5988e-05 | 2.5988e-05 | 2.5988e-05 | 0.0 | 0.00 Modify | 0.51157 | 0.51157 | 0.51157 | 0.0 | 1.24 Other | | 0.06223 | | | 0.15 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 710338 ave 710338 max 710338 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 710338 Ave neighs/atom = 177.584 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 292.714827989426, Press = 0.923155121063767 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 6.243 | 6.243 | 6.243 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 28000 -13387.046 -13387.046 -13537.288 -13537.288 290.65426 290.65426 48503.176 48503.176 -316.5679 -316.5679 29000 -13391.664 -13391.664 -13541.402 -13541.402 289.67894 289.67894 48435.003 48435.003 1464.5256 1464.5256 Loop time of 38.6916 on 1 procs for 1000 steps with 4000 atoms Performance: 2.233 ns/day, 10.748 hours/ns, 25.845 timesteps/s 41.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 38.003 | 38.003 | 38.003 | 0.0 | 98.22 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.19451 | 0.19451 | 0.19451 | 0.0 | 0.50 Output | 3.4094e-05 | 3.4094e-05 | 3.4094e-05 | 0.0 | 0.00 Modify | 0.45205 | 0.45205 | 0.45205 | 0.0 | 1.17 Other | | 0.04225 | | | 0.11 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 710560 ave 710560 max 710560 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 710560 Ave neighs/atom = 177.64 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 292.711548428213, Press = -0.116857937032407 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 6.243 | 6.243 | 6.243 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 29000 -13391.664 -13391.664 -13541.402 -13541.402 289.67894 289.67894 48435.003 48435.003 1464.5256 1464.5256 30000 -13386.135 -13386.135 -13535.269 -13535.269 288.51032 288.51032 48473.409 48473.409 706.63195 706.63195 Loop time of 38.9133 on 1 procs for 1000 steps with 4000 atoms Performance: 2.220 ns/day, 10.809 hours/ns, 25.698 timesteps/s 40.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 38.355 | 38.355 | 38.355 | 0.0 | 98.57 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.19433 | 0.19433 | 0.19433 | 0.0 | 0.50 Output | 3.2902e-05 | 3.2902e-05 | 3.2902e-05 | 0.0 | 0.00 Modify | 0.32145 | 0.32145 | 0.32145 | 0.0 | 0.83 Other | | 0.04227 | | | 0.11 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 710878 ave 710878 max 710878 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 710878 Ave neighs/atom = 177.72 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 292.6574142904, Press = -1.03347326385715 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 6.243 | 6.243 | 6.243 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 30000 -13386.135 -13386.135 -13535.269 -13535.269 288.51032 288.51032 48473.409 48473.409 706.63195 706.63195 31000 -13390.688 -13390.688 -13539 -13539 286.91817 286.91817 48508.761 48508.761 -626.02354 -626.02354 Loop time of 37.6554 on 1 procs for 1000 steps with 4000 atoms Performance: 2.294 ns/day, 10.460 hours/ns, 26.557 timesteps/s 42.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 36.977 | 36.977 | 36.977 | 0.0 | 98.20 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.11428 | 0.11428 | 0.11428 | 0.0 | 0.30 Output | 3.6001e-05 | 3.6001e-05 | 3.6001e-05 | 0.0 | 0.00 Modify | 0.52169 | 0.52169 | 0.52169 | 0.0 | 1.39 Other | | 0.04224 | | | 0.11 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 710696 ave 710696 max 710696 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 710696 Ave neighs/atom = 177.674 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 292.668816377491, Press = -1.11454142519689 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 6.243 | 6.243 | 6.243 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 31000 -13390.688 -13390.688 -13539 -13539 286.91817 286.91817 48508.761 48508.761 -626.02354 -626.02354 32000 -13384.376 -13384.376 -13537.975 -13537.975 297.14709 297.14709 48499.078 48499.078 -369.75537 -369.75537 Loop time of 37.6875 on 1 procs for 1000 steps with 4000 atoms Performance: 2.293 ns/day, 10.469 hours/ns, 26.534 timesteps/s 42.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 37.22 | 37.22 | 37.22 | 0.0 | 98.76 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.054338 | 0.054338 | 0.054338 | 0.0 | 0.14 Output | 2.5988e-05 | 2.5988e-05 | 2.5988e-05 | 0.0 | 0.00 Modify | 0.34144 | 0.34144 | 0.34144 | 0.0 | 0.91 Other | | 0.07205 | | | 0.19 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 710148 ave 710148 max 710148 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 710148 Ave neighs/atom = 177.537 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 292.675990557043, Press = 0.0394822425507939 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 6.243 | 6.243 | 6.243 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 32000 -13384.376 -13384.376 -13537.975 -13537.975 297.14709 297.14709 48499.078 48499.078 -369.75537 -369.75537 33000 -13387.165 -13387.165 -13538.706 -13538.706 293.16703 293.16703 48480.21 48480.21 272.95846 272.95846 Loop time of 38.2286 on 1 procs for 1000 steps with 4000 atoms Performance: 2.260 ns/day, 10.619 hours/ns, 26.158 timesteps/s 41.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 37.7 | 37.7 | 37.7 | 0.0 | 98.62 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.11454 | 0.11454 | 0.11454 | 0.0 | 0.30 Output | 3.4094e-05 | 3.4094e-05 | 3.4094e-05 | 0.0 | 0.00 Modify | 0.37222 | 0.37222 | 0.37222 | 0.0 | 0.97 Other | | 0.04207 | | | 0.11 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 710198 ave 710198 max 710198 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 710198 Ave neighs/atom = 177.549 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 292.718373934472, Press = 0.875474921307182 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 6.243 | 6.243 | 6.243 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 33000 -13387.165 -13387.165 -13538.706 -13538.706 293.16703 293.16703 48480.21 48480.21 272.95846 272.95846 34000 -13385.205 -13385.205 -13539.24 -13539.24 297.99083 297.99083 48441.445 48441.445 1352.0672 1352.0672 Loop time of 39.129 on 1 procs for 1000 steps with 4000 atoms Performance: 2.208 ns/day, 10.869 hours/ns, 25.557 timesteps/s 40.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 38.441 | 38.441 | 38.441 | 0.0 | 98.24 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.2148 | 0.2148 | 0.2148 | 0.0 | 0.55 Output | 3.4094e-05 | 3.4094e-05 | 3.4094e-05 | 0.0 | 0.00 Modify | 0.41076 | 0.41076 | 0.41076 | 0.0 | 1.05 Other | | 0.06188 | | | 0.16 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 710344 ave 710344 max 710344 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 710344 Ave neighs/atom = 177.586 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 292.80075375379, Press = -0.692189173873472 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 6.243 | 6.243 | 6.243 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 34000 -13385.205 -13385.205 -13539.24 -13539.24 297.99083 297.99083 48441.445 48441.445 1352.0672 1352.0672 35000 -13386.846 -13386.846 -13536.801 -13536.801 290.09936 290.09936 48496.926 48496.926 -128.36598 -128.36598 Loop time of 36.888 on 1 procs for 1000 steps with 4000 atoms Performance: 2.342 ns/day, 10.247 hours/ns, 27.109 timesteps/s 43.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 36.233 | 36.233 | 36.233 | 0.0 | 98.23 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.13403 | 0.13403 | 0.13403 | 0.0 | 0.36 Output | 3.314e-05 | 3.314e-05 | 3.314e-05 | 0.0 | 0.00 Modify | 0.49852 | 0.49852 | 0.49852 | 0.0 | 1.35 Other | | 0.0221 | | | 0.06 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 710948 ave 710948 max 710948 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 710948 Ave neighs/atom = 177.737 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 292.783853742896, Press = -1.16514218123003 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 6.243 | 6.243 | 6.243 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 35000 -13386.846 -13386.846 -13536.801 -13536.801 290.09936 290.09936 48496.926 48496.926 -128.36598 -128.36598 36000 -13389.803 -13389.803 -13538.223 -13538.223 287.13004 287.13004 48505.493 48505.493 -561.0108 -561.0108 Loop time of 35.5085 on 1 procs for 1000 steps with 4000 atoms Performance: 2.433 ns/day, 9.863 hours/ns, 28.162 timesteps/s 45.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 35.09 | 35.09 | 35.09 | 0.0 | 98.82 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.094514 | 0.094514 | 0.094514 | 0.0 | 0.27 Output | 3.314e-05 | 3.314e-05 | 3.314e-05 | 0.0 | 0.00 Modify | 0.30152 | 0.30152 | 0.30152 | 0.0 | 0.85 Other | | 0.02223 | | | 0.06 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 710362 ave 710362 max 710362 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 710362 Ave neighs/atom = 177.59 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 292.744766041647, Press = -0.482989250835397 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 6.243 | 6.243 | 6.243 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 36000 -13389.803 -13389.803 -13538.223 -13538.223 287.13004 287.13004 48505.493 48505.493 -561.0108 -561.0108 37000 -13390.009 -13390.009 -13540.613 -13540.613 291.35342 291.35342 48450.02 48450.02 1131.661 1131.661 Loop time of 33.8174 on 1 procs for 1000 steps with 4000 atoms Performance: 2.555 ns/day, 9.394 hours/ns, 29.571 timesteps/s 46.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 33.179 | 33.179 | 33.179 | 0.0 | 98.11 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.15431 | 0.15431 | 0.15431 | 0.0 | 0.46 Output | 3.2902e-05 | 3.2902e-05 | 3.2902e-05 | 0.0 | 0.00 Modify | 0.42183 | 0.42183 | 0.42183 | 0.0 | 1.25 Other | | 0.06209 | | | 0.18 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 710412 ave 710412 max 710412 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 710412 Ave neighs/atom = 177.603 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 292.754830410226, Press = -0.465945698683046 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 6.243 | 6.243 | 6.243 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 37000 -13390.009 -13390.009 -13540.613 -13540.613 291.35342 291.35342 48450.02 48450.02 1131.661 1131.661 38000 -13383.313 -13383.313 -13534.183 -13534.183 291.86936 291.86936 48490.987 48490.987 141.2294 141.2294 Loop time of 36.0751 on 1 procs for 1000 steps with 4000 atoms Performance: 2.395 ns/day, 10.021 hours/ns, 27.720 timesteps/s 44.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 35.488 | 35.488 | 35.488 | 0.0 | 98.37 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.19451 | 0.19451 | 0.19451 | 0.0 | 0.54 Output | 3.2902e-05 | 3.2902e-05 | 3.2902e-05 | 0.0 | 0.00 Modify | 0.35098 | 0.35098 | 0.35098 | 0.0 | 0.97 Other | | 0.0419 | | | 0.12 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 710926 ave 710926 max 710926 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 710926 Ave neighs/atom = 177.732 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 292.761628492601, Press = -1.73410983989613 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 6.243 | 6.243 | 6.243 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 38000 -13383.313 -13383.313 -13534.183 -13534.183 291.86936 291.86936 48490.987 48490.987 141.2294 141.2294 39000 -13386.563 -13386.563 -13538.103 -13538.103 293.16339 293.16339 48543.962 48543.962 -1783.3237 -1783.3237 Loop time of 37.4582 on 1 procs for 1000 steps with 4000 atoms Performance: 2.307 ns/day, 10.405 hours/ns, 26.696 timesteps/s 42.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 36.909 | 36.909 | 36.909 | 0.0 | 98.53 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.083876 | 0.083876 | 0.083876 | 0.0 | 0.22 Output | 3.6001e-05 | 3.6001e-05 | 3.6001e-05 | 0.0 | 0.00 Modify | 0.4434 | 0.4434 | 0.4434 | 0.0 | 1.18 Other | | 0.02226 | | | 0.06 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 710536 ave 710536 max 710536 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 710536 Ave neighs/atom = 177.634 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 292.784163368962, Press = -0.192207497984136 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 6.243 | 6.243 | 6.243 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 39000 -13386.563 -13386.563 -13538.103 -13538.103 293.16339 293.16339 48543.962 48543.962 -1783.3237 -1783.3237 40000 -13382.335 -13382.335 -13535.781 -13535.781 296.85186 296.85186 48452.873 48452.873 1165.9714 1165.9714 Loop time of 36.4933 on 1 procs for 1000 steps with 4000 atoms Performance: 2.368 ns/day, 10.137 hours/ns, 27.402 timesteps/s 43.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 35.948 | 35.948 | 35.948 | 0.0 | 98.51 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.094928 | 0.094928 | 0.094928 | 0.0 | 0.26 Output | 3.5048e-05 | 3.5048e-05 | 3.5048e-05 | 0.0 | 0.00 Modify | 0.42777 | 0.42777 | 0.42777 | 0.0 | 1.17 Other | | 0.02222 | | | 0.06 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 709554 ave 709554 max 709554 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 709554 Ave neighs/atom = 177.388 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 292.86223162236, Press = 0.918899917070372 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 6.243 | 6.243 | 6.243 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 40000 -13382.335 -13382.335 -13535.781 -13535.781 296.85186 296.85186 48452.873 48452.873 1165.9714 1165.9714 41000 -13387.219 -13387.219 -13540.344 -13540.344 296.22963 296.22963 48463.965 48463.965 479.13435 479.13435 Loop time of 35.9063 on 1 procs for 1000 steps with 4000 atoms Performance: 2.406 ns/day, 9.974 hours/ns, 27.850 timesteps/s 43.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 35.287 | 35.287 | 35.287 | 0.0 | 98.28 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.17405 | 0.17405 | 0.17405 | 0.0 | 0.48 Output | 2.6941e-05 | 2.6941e-05 | 2.6941e-05 | 0.0 | 0.00 Modify | 0.42316 | 0.42316 | 0.42316 | 0.0 | 1.18 Other | | 0.02202 | | | 0.06 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 710836 ave 710836 max 710836 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 710836 Ave neighs/atom = 177.709 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 292.879140018582, Press = -0.987166040602843 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 6.243 | 6.243 | 6.243 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 41000 -13387.219 -13387.219 -13540.344 -13540.344 296.22963 296.22963 48463.965 48463.965 479.13435 479.13435 42000 -13379.31 -13379.31 -13535.368 -13535.368 301.9041 301.9041 48508.97 48508.97 -342.30042 -342.30042 Loop time of 35.6163 on 1 procs for 1000 steps with 4000 atoms Performance: 2.426 ns/day, 9.893 hours/ns, 28.077 timesteps/s 44.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 35.014 | 35.014 | 35.014 | 0.0 | 98.31 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.074059 | 0.074059 | 0.074059 | 0.0 | 0.21 Output | 3.4094e-05 | 3.4094e-05 | 3.4094e-05 | 0.0 | 0.00 Modify | 0.50661 | 0.50661 | 0.50661 | 0.0 | 1.42 Other | | 0.022 | | | 0.06 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 710572 ave 710572 max 710572 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 710572 Ave neighs/atom = 177.643 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 292.929945129485, Press = -0.723997851942297 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 6.243 | 6.243 | 6.243 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 42000 -13379.31 -13379.31 -13535.368 -13535.368 301.9041 301.9041 48508.97 48508.97 -342.30042 -342.30042 43000 -13388.775 -13388.775 -13537.532 -13537.532 287.78122 287.78122 48482.116 48482.116 41.821877 41.821877 Loop time of 33.8716 on 1 procs for 1000 steps with 4000 atoms Performance: 2.551 ns/day, 9.409 hours/ns, 29.523 timesteps/s 47.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 33.361 | 33.361 | 33.361 | 0.0 | 98.49 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.15472 | 0.15472 | 0.15472 | 0.0 | 0.46 Output | 2.6941e-05 | 2.6941e-05 | 2.6941e-05 | 0.0 | 0.00 Modify | 0.33409 | 0.33409 | 0.33409 | 0.0 | 0.99 Other | | 0.02203 | | | 0.07 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 710364 ave 710364 max 710364 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 710364 Ave neighs/atom = 177.591 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 292.953937854035, Press = 0.865393545019135 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 6.243 | 6.243 | 6.243 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 43000 -13388.775 -13388.775 -13537.532 -13537.532 287.78122 287.78122 48482.116 48482.116 41.821877 41.821877 44000 -13382.886 -13382.886 -13533.372 -13533.372 291.12482 291.12482 48451.881 48451.881 1436.2274 1436.2274 Loop time of 33.4058 on 1 procs for 1000 steps with 4000 atoms Performance: 2.586 ns/day, 9.279 hours/ns, 29.935 timesteps/s 47.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 32.907 | 32.907 | 32.907 | 0.0 | 98.51 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.094073 | 0.094073 | 0.094073 | 0.0 | 0.28 Output | 5.1022e-05 | 5.1022e-05 | 5.1022e-05 | 0.0 | 0.00 Modify | 0.34216 | 0.34216 | 0.34216 | 0.0 | 1.02 Other | | 0.06241 | | | 0.19 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 710236 ave 710236 max 710236 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 710236 Ave neighs/atom = 177.559 Neighbor list builds = 0 Dangerous builds = 0 if "${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_T293.15.out" else "print 'not_converged' file output/vol_T293.15.out" print '${V}' file output/vol_T293.15.out 48487.1135403979 print "LAMMPS calculation completed" LAMMPS calculation completed quit 0