# 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 ${neigh_skin} bin neighbor 2 bin # create a supercell with cubic lattice (fcc, bcc, sc, or diamond) # using 10*10*10 conventional (orthogonal) unit cells variable latticeconst_converted equal 3.9200000882148758*${_u_distance} variable latticeconst_converted equal 3.9200000882148758*1 lattice fcc ${latticeconst_converted} lattice fcc 3.92000008821488 Lattice spacing in x,y,z = 3.92 3.92 3.92 region simbox block 0 10 0 10 0 10 units lattice create_box 1 simbox Created orthogonal box = (0 0 0) to (39.2 39.2 39.2) 1 by 1 by 1 MPI processor grid create_atoms 1 box Created 4000 atoms create_atoms CPU = 0.000461102 secs variable mass_converted equal 195.078*${_u_mass} variable mass_converted equal 195.078*1 # specify which KIM Model to use pair_style kim EAM_Dynamo_FoilesBaskesDaw_1986Universal3_Pt__MO_757342646688_000 pair_coeff * * Pt mass 1 ${mass_converted} mass 1 195.078 # initial volume variable v equal vol # assign formula variable V0 equal ${v} # evaluate initial value variable V0 equal 60236.2920666355 variable V0_metal equal ${V0}/(${_u_distance}*${_u_distance}*${_u_distance}) variable V0_metal equal 60236.2920666355/(${_u_distance}*${_u_distance}*${_u_distance}) variable V0_metal equal 60236.2920666355/(1*${_u_distance}*${_u_distance}) variable V0_metal equal 60236.2920666355/(1*1*${_u_distance}) variable V0_metal equal 60236.2920666355/(1*1*1) variable V0_metal_times1000 equal ${V0_metal}*1000 variable V0_metal_times1000 equal 60236.2920666355*1000 print "Initial system volume: ${V0_metal} Angstroms^3" Initial system volume: 60236.2920666355 Angstroms^3 # set the time step to 0.001 picoseconds variable timestep_converted equal 0.001*${_u_time} variable timestep_converted equal 0.001*1 timestep ${timestep_converted} timestep 0.001 variable temp_converted equal 333.15*${_u_temperature} variable temp_converted equal 333.15*1 variable Tdamp_converted equal 0.1*${_u_time} variable Tdamp_converted equal 0.1*1 variable press_converted equal 0.0*${_u_pressure} variable press_converted equal 0.0*1 variable Pdamp_converted equal 1*${_u_time} variable Pdamp_converted equal 1*1 # create initial velocities consistent with the chosen temperature velocity all create ${temp_converted} 17 mom yes rot yes velocity all create 333.15 17 mom yes rot yes # set NPT ensemble for all atoms fix ensemble all npt temp ${temp_converted} ${temp_converted} ${Tdamp_converted} iso ${press_converted} ${press_converted} ${Pdamp_converted} fix ensemble all npt temp 333.15 ${temp_converted} ${Tdamp_converted} iso ${press_converted} ${press_converted} ${Pdamp_converted} fix ensemble all npt temp 333.15 333.15 ${Tdamp_converted} iso ${press_converted} ${press_converted} ${Pdamp_converted} fix ensemble all npt temp 333.15 333.15 0.1 iso ${press_converted} ${press_converted} ${Pdamp_converted} fix ensemble all npt temp 333.15 333.15 0.1 iso 0 ${press_converted} ${Pdamp_converted} fix ensemble all npt temp 333.15 333.15 0.1 iso 0 0 ${Pdamp_converted} fix ensemble all npt temp 333.15 333.15 0.1 iso 0 0 1 # compute the time averages of pressure, temperature, and volume, respectively # ignore the first 5000 timesteps variable etotal_metal equal etotal/${_u_energy} variable etotal_metal equal etotal/1 variable pe_metal equal pe/${_u_energy} variable pe_metal equal pe/1 variable T_metal equal temp/${_u_temperature} variable T_metal equal temp/1 variable V_metal equal vol/(${_u_distance}*${_u_distance}*${_u_distance}) variable V_metal equal vol/(1*${_u_distance}*${_u_distance}) variable V_metal equal vol/(1*1*${_u_distance}) variable V_metal equal vol/(1*1*1) variable P_metal equal press/${_u_pressure} variable P_metal equal press/1 fix avgmyTemp all ave/time 5 20 100 v_T_metal ave running start 5000 fix avgmyPress all ave/time 5 20 100 v_P_metal ave running start 5000 fix avgmyVol all ave/time 5 20 100 v_V_metal ave running start 5000 # extract fix quantities into variables so they can be used in if-else logic later. variable T equal f_avgmyTemp variable P equal f_avgmyPress variable V equal f_avgmyVol # set error bounds for temperature and pressure in original metal units (K and bar) variable T_low equal "333.15 - 0.2" variable T_up equal "333.15 + 0.2" variable P_low equal "0.0 - 0.2" variable P_up equal "0.0 + 0.2" # print to logfile every 1000 timesteps thermo_style custom step etotal v_etotal_metal pe v_pe_metal temp v_T_metal vol v_V_metal press v_P_metal thermo 1000 # Run a simulation for at most 2000*1000 timesteps. At each 1000th time step, check # whether the temperature and pressure have converged. If yes, break. label top variable a loop 2000 run 1000 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 7.3 ghost atom cutoff = 7.3 binsize = 3.65, bins = 11 11 11 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 7.3 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Per MPI rank memory allocation (min/avg/max) = 4.606 | 4.606 | 4.606 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 0 -22907.791 -22907.791 -23080 -23080 333.15 333.15 60236.292 60236.292 3053.5423 3053.5423 1000 -22717.101 -22717.101 -22896.653 -22896.653 347.35603 347.35603 60714.284 60714.284 86.48666 86.48666 Loop time of 14.4654 on 1 procs for 1000 steps with 4000 atoms Performance: 5.973 ns/day, 4.018 hours/ns, 69.131 timesteps/s 43.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 14.039 | 14.039 | 14.039 | 0.0 | 97.05 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.099698 | 0.099698 | 0.099698 | 0.0 | 0.69 Output | 4.5061e-05 | 4.5061e-05 | 4.5061e-05 | 0.0 | 0.00 Modify | 0.30756 | 0.30756 | 0.30756 | 0.0 | 2.13 Other | | 0.01945 | | | 0.13 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 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: 344000 ave 344000 max 344000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 344000 Ave neighs/atom = 86 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 = ${P}" flag: Temp = 0, Press = 0 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.987 | 4.987 | 4.987 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 1000 -22717.101 -22717.101 -22896.653 -22896.653 347.35603 347.35603 60714.284 60714.284 86.48666 86.48666 2000 -22731.52 -22731.52 -22900.387 -22900.387 326.68333 326.68333 60687.929 60687.929 879.71129 879.71129 Loop time of 17.8427 on 1 procs for 1000 steps with 4000 atoms Performance: 4.842 ns/day, 4.956 hours/ns, 56.045 timesteps/s 45.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 17.424 | 17.424 | 17.424 | 0.0 | 97.65 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.059733 | 0.059733 | 0.059733 | 0.0 | 0.33 Output | 4.1962e-05 | 4.1962e-05 | 4.1962e-05 | 0.0 | 0.00 Modify | 0.29913 | 0.29913 | 0.29913 | 0.0 | 1.68 Other | | 0.05968 | | | 0.33 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 407304 ave 407304 max 407304 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 407304 Ave neighs/atom = 101.826 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 0, Press = 0 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.987 | 4.987 | 4.987 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 2000 -22731.52 -22731.52 -22900.387 -22900.387 326.68333 326.68333 60687.929 60687.929 879.71129 879.71129 3000 -22730.993 -22730.993 -22908.235 -22908.235 342.88718 342.88718 60700.77 60700.77 -358.52503 -358.52503 Loop time of 16.7176 on 1 procs for 1000 steps with 4000 atoms Performance: 5.168 ns/day, 4.644 hours/ns, 59.817 timesteps/s 48.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 16.341 | 16.341 | 16.341 | 0.0 | 97.75 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.059144 | 0.059144 | 0.059144 | 0.0 | 0.35 Output | 4.4107e-05 | 4.4107e-05 | 4.4107e-05 | 0.0 | 0.00 Modify | 0.29733 | 0.29733 | 0.29733 | 0.0 | 1.78 Other | | 0.01958 | | | 0.12 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 406826 ave 406826 max 406826 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 406826 Ave neighs/atom = 101.707 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 0, Press = 0 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.987 | 4.987 | 4.987 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 3000 -22730.993 -22730.993 -22908.235 -22908.235 342.88718 342.88718 60700.77 60700.77 -358.52503 -358.52503 4000 -22722.4 -22722.4 -22899.073 -22899.073 341.78666 341.78666 60741.56 60741.56 -1094.274 -1094.274 Loop time of 17.2478 on 1 procs for 1000 steps with 4000 atoms Performance: 5.009 ns/day, 4.791 hours/ns, 57.978 timesteps/s 47.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 16.761 | 16.761 | 16.761 | 0.0 | 97.18 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.099758 | 0.099758 | 0.099758 | 0.0 | 0.58 Output | 3.6001e-05 | 3.6001e-05 | 3.6001e-05 | 0.0 | 0.00 Modify | 0.33767 | 0.33767 | 0.33767 | 0.0 | 1.96 Other | | 0.04972 | | | 0.29 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 406284 ave 406284 max 406284 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 406284 Ave neighs/atom = 101.571 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 0, Press = 0 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.987 | 4.987 | 4.987 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 4000 -22722.4 -22722.4 -22899.073 -22899.073 341.78666 341.78666 60741.56 60741.56 -1094.274 -1094.274 5000 -22733.651 -22733.651 -22905.154 -22905.154 331.78375 331.78375 60708.3 60708.3 -450.50801 -450.50801 Loop time of 17.9735 on 1 procs for 1000 steps with 4000 atoms Performance: 4.807 ns/day, 4.993 hours/ns, 55.638 timesteps/s 45.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 17.452 | 17.452 | 17.452 | 0.0 | 97.10 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.059602 | 0.059602 | 0.059602 | 0.0 | 0.33 Output | 3.314e-05 | 3.314e-05 | 3.314e-05 | 0.0 | 0.00 Modify | 0.44182 | 0.44182 | 0.44182 | 0.0 | 2.46 Other | | 0.01984 | | | 0.11 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 405788 ave 405788 max 405788 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 405788 Ave neighs/atom = 101.447 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 323.627615417109, Press = 6.00456293236569 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.987 | 4.987 | 4.987 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 5000 -22733.651 -22733.651 -22905.154 -22905.154 331.78375 331.78375 60708.3 60708.3 -450.50801 -450.50801 6000 -22729.497 -22729.497 -22899.699 -22899.699 329.26747 329.26747 60679.181 60679.181 1447.4066 1447.4066 Loop time of 18.1716 on 1 procs for 1000 steps with 4000 atoms Performance: 4.755 ns/day, 5.048 hours/ns, 55.031 timesteps/s 44.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 17.651 | 17.651 | 17.651 | 0.0 | 97.13 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.058899 | 0.058899 | 0.058899 | 0.0 | 0.32 Output | 3.6955e-05 | 3.6955e-05 | 3.6955e-05 | 0.0 | 0.00 Modify | 0.42236 | 0.42236 | 0.42236 | 0.0 | 2.32 Other | | 0.03956 | | | 0.22 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 405966 ave 405966 max 405966 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 405966 Ave neighs/atom = 101.492 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 332.119657703894, Press = 0.137764909823457 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.987 | 4.987 | 4.987 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 6000 -22729.497 -22729.497 -22899.699 -22899.699 329.26747 329.26747 60679.181 60679.181 1447.4066 1447.4066 7000 -22731.383 -22731.383 -22905.521 -22905.521 336.88229 336.88229 60687.984 60687.984 532.15932 532.15932 Loop time of 18.4748 on 1 procs for 1000 steps with 4000 atoms Performance: 4.677 ns/day, 5.132 hours/ns, 54.128 timesteps/s 44.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 17.901 | 17.901 | 17.901 | 0.0 | 96.90 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.10989 | 0.10989 | 0.10989 | 0.0 | 0.59 Output | 3.1948e-05 | 3.1948e-05 | 3.1948e-05 | 0.0 | 0.00 Modify | 0.44375 | 0.44375 | 0.44375 | 0.0 | 2.40 Other | | 0.01973 | | | 0.11 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 407730 ave 407730 max 407730 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 407730 Ave neighs/atom = 101.933 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 332.942891093555, Press = 24.325319384529 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.987 | 4.987 | 4.987 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 7000 -22731.383 -22731.383 -22905.521 -22905.521 336.88229 336.88229 60687.984 60687.984 532.15932 532.15932 8000 -22728.905 -22728.905 -22902.364 -22902.364 335.56865 335.56865 60711.413 60711.413 -205.7666 -205.7666 Loop time of 17.35 on 1 procs for 1000 steps with 4000 atoms Performance: 4.980 ns/day, 4.819 hours/ns, 57.637 timesteps/s 47.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 16.906 | 16.906 | 16.906 | 0.0 | 97.44 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.11664 | 0.11664 | 0.11664 | 0.0 | 0.67 Output | 3.4094e-05 | 3.4094e-05 | 3.4094e-05 | 0.0 | 0.00 Modify | 0.28796 | 0.28796 | 0.28796 | 0.0 | 1.66 Other | | 0.03966 | | | 0.23 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 406710 ave 406710 max 406710 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 406710 Ave neighs/atom = 101.677 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 332.916185245791, Press = -6.17261221001536 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.987 | 4.987 | 4.987 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 8000 -22728.905 -22728.905 -22902.364 -22902.364 335.56865 335.56865 60711.413 60711.413 -205.7666 -205.7666 9000 -22731.73 -22731.73 -22904.357 -22904.357 333.95942 333.95942 60723.207 60723.207 -834.43344 -834.43344 Loop time of 18.5907 on 1 procs for 1000 steps with 4000 atoms Performance: 4.647 ns/day, 5.164 hours/ns, 53.790 timesteps/s 44.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 18.086 | 18.086 | 18.086 | 0.0 | 97.29 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.11922 | 0.11922 | 0.11922 | 0.0 | 0.64 Output | 3.4094e-05 | 3.4094e-05 | 3.4094e-05 | 0.0 | 0.00 Modify | 0.32325 | 0.32325 | 0.32325 | 0.0 | 1.74 Other | | 0.06213 | | | 0.33 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 406448 ave 406448 max 406448 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 406448 Ave neighs/atom = 101.612 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 333.091916244277, Press = 7.30881436393535 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.987 | 4.987 | 4.987 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 9000 -22731.73 -22731.73 -22904.357 -22904.357 333.95942 333.95942 60723.207 60723.207 -834.43344 -834.43344 10000 -22731.376 -22731.376 -22904.498 -22904.498 334.91472 334.91472 60662.604 60662.604 1975.8411 1975.8411 Loop time of 18.2329 on 1 procs for 1000 steps with 4000 atoms Performance: 4.739 ns/day, 5.065 hours/ns, 54.846 timesteps/s 44.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 17.802 | 17.802 | 17.802 | 0.0 | 97.64 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.079129 | 0.079129 | 0.079129 | 0.0 | 0.43 Output | 6.1989e-05 | 6.1989e-05 | 6.1989e-05 | 0.0 | 0.00 Modify | 0.31175 | 0.31175 | 0.31175 | 0.0 | 1.71 Other | | 0.03971 | | | 0.22 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 405524 ave 405524 max 405524 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 405524 Ave neighs/atom = 101.381 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 333.057040541929, Press = -2.16376976404183 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.987 | 4.987 | 4.987 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 10000 -22731.376 -22731.376 -22904.498 -22904.498 334.91472 334.91472 60662.604 60662.604 1975.8411 1975.8411 11000 -22722.964 -22722.964 -22899.476 -22899.476 341.47352 341.47352 60760.227 60760.227 -2007.6901 -2007.6901 Loop time of 18.4255 on 1 procs for 1000 steps with 4000 atoms Performance: 4.689 ns/day, 5.118 hours/ns, 54.273 timesteps/s 44.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 17.923 | 17.923 | 17.923 | 0.0 | 97.27 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.099869 | 0.099869 | 0.099869 | 0.0 | 0.54 Output | 3.314e-05 | 3.314e-05 | 3.314e-05 | 0.0 | 0.00 Modify | 0.30307 | 0.30307 | 0.30307 | 0.0 | 1.64 Other | | 0.0997 | | | 0.54 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 407214 ave 407214 max 407214 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 407214 Ave neighs/atom = 101.803 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 333.286085074196, Press = 7.02042869064454 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.987 | 4.987 | 4.987 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 11000 -22722.964 -22722.964 -22899.476 -22899.476 341.47352 341.47352 60760.227 60760.227 -2007.6901 -2007.6901 12000 -22733.297 -22733.297 -22901.633 -22901.633 325.65751 325.65751 60686.077 60686.077 1075.7487 1075.7487 Loop time of 17.3606 on 1 procs for 1000 steps with 4000 atoms Performance: 4.977 ns/day, 4.822 hours/ns, 57.602 timesteps/s 47.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 16.798 | 16.798 | 16.798 | 0.0 | 96.76 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.08005 | 0.08005 | 0.08005 | 0.0 | 0.46 Output | 2.5988e-05 | 2.5988e-05 | 2.5988e-05 | 0.0 | 0.00 Modify | 0.42271 | 0.42271 | 0.42271 | 0.0 | 2.43 Other | | 0.06001 | | | 0.35 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 405348 ave 405348 max 405348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 405348 Ave neighs/atom = 101.337 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 333.443345070289, Press = -5.7950289764244 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.987 | 4.987 | 4.987 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 12000 -22733.297 -22733.297 -22901.633 -22901.633 325.65751 325.65751 60686.077 60686.077 1075.7487 1075.7487 13000 -22733.055 -22733.055 -22904.669 -22904.669 331.99771 331.99771 60722.259 60722.259 -833.64044 -833.64044 Loop time of 18.2857 on 1 procs for 1000 steps with 4000 atoms Performance: 4.725 ns/day, 5.079 hours/ns, 54.688 timesteps/s 45.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 17.864 | 17.864 | 17.864 | 0.0 | 97.69 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.060444 | 0.060444 | 0.060444 | 0.0 | 0.33 Output | 3.1948e-05 | 3.1948e-05 | 3.1948e-05 | 0.0 | 0.00 Modify | 0.31993 | 0.31993 | 0.31993 | 0.0 | 1.75 Other | | 0.04131 | | | 0.23 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 406814 ave 406814 max 406814 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 406814 Ave neighs/atom = 101.704 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 333.383189441305, Press = 4.77139842760694 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.987 | 4.987 | 4.987 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 13000 -22733.055 -22733.055 -22904.669 -22904.669 331.99771 331.99771 60722.259 60722.259 -833.64044 -833.64044 14000 -22732.16 -22732.16 -22902.734 -22902.734 329.9869 329.9869 60740.98 60740.98 -1597.0651 -1597.0651 Loop time of 20.0806 on 1 procs for 1000 steps with 4000 atoms Performance: 4.303 ns/day, 5.578 hours/ns, 49.799 timesteps/s 40.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 19.563 | 19.563 | 19.563 | 0.0 | 97.42 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.039556 | 0.039556 | 0.039556 | 0.0 | 0.20 Output | 3.3855e-05 | 3.3855e-05 | 3.3855e-05 | 0.0 | 0.00 Modify | 0.39828 | 0.39828 | 0.39828 | 0.0 | 1.98 Other | | 0.07974 | | | 0.40 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 405976 ave 405976 max 405976 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 405976 Ave neighs/atom = 101.494 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 333.398421184188, Press = -3.07747514380335 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.987 | 4.987 | 4.987 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 14000 -22732.16 -22732.16 -22902.734 -22902.734 329.9869 329.9869 60740.98 60740.98 -1597.0651 -1597.0651 15000 -22722.3 -22722.3 -22897.682 -22897.682 339.28871 339.28871 60728.669 60728.669 -430.44072 -430.44072 Loop time of 22.1566 on 1 procs for 1000 steps with 4000 atoms Performance: 3.900 ns/day, 6.155 hours/ns, 45.133 timesteps/s 37.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 21.531 | 21.531 | 21.531 | 0.0 | 97.18 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.14024 | 0.14024 | 0.14024 | 0.0 | 0.63 Output | 3.5048e-05 | 3.5048e-05 | 3.5048e-05 | 0.0 | 0.00 Modify | 0.40513 | 0.40513 | 0.40513 | 0.0 | 1.83 Other | | 0.07996 | | | 0.36 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 405494 ave 405494 max 405494 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 405494 Ave neighs/atom = 101.374 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 333.513483834098, Press = 4.01222607622574 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.987 | 4.987 | 4.987 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 15000 -22722.3 -22722.3 -22897.682 -22897.682 339.28871 339.28871 60728.669 60728.669 -430.44072 -430.44072 16000 -22728.606 -22728.606 -22898.431 -22898.431 328.53703 328.53703 60756.496 60756.496 -1807.8859 -1807.8859 Loop time of 21.751 on 1 procs for 1000 steps with 4000 atoms Performance: 3.972 ns/day, 6.042 hours/ns, 45.975 timesteps/s 38.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 21.157 | 21.157 | 21.157 | 0.0 | 97.27 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.11983 | 0.11983 | 0.11983 | 0.0 | 0.55 Output | 2.6941e-05 | 2.6941e-05 | 2.6941e-05 | 0.0 | 0.00 Modify | 0.45449 | 0.45449 | 0.45449 | 0.0 | 2.09 Other | | 0.01981 | | | 0.09 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 406276 ave 406276 max 406276 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 406276 Ave neighs/atom = 101.569 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 333.537834922492, Press = -2.46737205077711 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.987 | 4.987 | 4.987 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 16000 -22728.606 -22728.606 -22898.431 -22898.431 328.53703 328.53703 60756.496 60756.496 -1807.8859 -1807.8859 17000 -22724.807 -22724.807 -22898.928 -22898.928 336.8473 336.8473 60709.665 60709.665 278.41586 278.41586 Loop time of 20.5848 on 1 procs for 1000 steps with 4000 atoms Performance: 4.197 ns/day, 5.718 hours/ns, 48.579 timesteps/s 40.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 20.007 | 20.007 | 20.007 | 0.0 | 97.19 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.059875 | 0.059875 | 0.059875 | 0.0 | 0.29 Output | 2.6941e-05 | 2.6941e-05 | 2.6941e-05 | 0.0 | 0.00 Modify | 0.45838 | 0.45838 | 0.45838 | 0.0 | 2.23 Other | | 0.05981 | | | 0.29 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 405274 ave 405274 max 405274 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 405274 Ave neighs/atom = 101.319 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 333.471857907769, Press = 3.73879571245024 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.987 | 4.987 | 4.987 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 17000 -22724.807 -22724.807 -22898.928 -22898.928 336.8473 336.8473 60709.665 60709.665 278.41586 278.41586 18000 -22732.636 -22732.636 -22902.072 -22902.072 327.78521 327.78521 60722.401 60722.401 -664.33977 -664.33977 Loop time of 21.8044 on 1 procs for 1000 steps with 4000 atoms Performance: 3.963 ns/day, 6.057 hours/ns, 45.862 timesteps/s 37.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 21.215 | 21.215 | 21.215 | 0.0 | 97.30 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.12963 | 0.12963 | 0.12963 | 0.0 | 0.59 Output | 3.314e-05 | 3.314e-05 | 3.314e-05 | 0.0 | 0.00 Modify | 0.44024 | 0.44024 | 0.44024 | 0.0 | 2.02 Other | | 0.01956 | | | 0.09 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 406670 ave 406670 max 406670 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 406670 Ave neighs/atom = 101.668 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 333.60252561592, Press = -0.730098482047134 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.987 | 4.987 | 4.987 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 18000 -22732.636 -22732.636 -22902.072 -22902.072 327.78521 327.78521 60722.401 60722.401 -664.33977 -664.33977 19000 -22725.244 -22725.244 -22900.64 -22900.64 339.3163 339.3163 60707.908 60707.908 281.20666 281.20666 Loop time of 22.0187 on 1 procs for 1000 steps with 4000 atoms Performance: 3.924 ns/day, 6.116 hours/ns, 45.416 timesteps/s 37.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 21.465 | 21.465 | 21.465 | 0.0 | 97.48 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.11991 | 0.11991 | 0.11991 | 0.0 | 0.54 Output | 3.6001e-05 | 3.6001e-05 | 3.6001e-05 | 0.0 | 0.00 Modify | 0.41455 | 0.41455 | 0.41455 | 0.0 | 1.88 Other | | 0.01971 | | | 0.09 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 406162 ave 406162 max 406162 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 406162 Ave neighs/atom = 101.54 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 333.613052020726, Press = 0.353473651115741 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.987 | 4.987 | 4.987 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 19000 -22725.244 -22725.244 -22900.64 -22900.64 339.3163 339.3163 60707.908 60707.908 281.20666 281.20666 20000 -22729.629 -22729.629 -22904.666 -22904.666 338.62083 338.62083 60656.242 60656.242 2151.3788 2151.3788 Loop time of 21.4681 on 1 procs for 1000 steps with 4000 atoms Performance: 4.025 ns/day, 5.963 hours/ns, 46.581 timesteps/s 38.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 20.864 | 20.864 | 20.864 | 0.0 | 97.18 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.079636 | 0.079636 | 0.079636 | 0.0 | 0.37 Output | 3.314e-05 | 3.314e-05 | 3.314e-05 | 0.0 | 0.00 Modify | 0.46506 | 0.46506 | 0.46506 | 0.0 | 2.17 Other | | 0.05967 | | | 0.28 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 406566 ave 406566 max 406566 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 406566 Ave neighs/atom = 101.641 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 333.667733088498, Press = -1.37621798294826 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.987 | 4.987 | 4.987 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 20000 -22729.629 -22729.629 -22904.666 -22904.666 338.62083 338.62083 60656.242 60656.242 2151.3788 2151.3788 21000 -22731.711 -22731.711 -22904.101 -22904.101 333.50056 333.50056 60680.341 60680.341 1041.9542 1041.9542 Loop time of 22.2071 on 1 procs for 1000 steps with 4000 atoms Performance: 3.891 ns/day, 6.169 hours/ns, 45.031 timesteps/s 37.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 21.572 | 21.572 | 21.572 | 0.0 | 97.14 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.19985 | 0.19985 | 0.19985 | 0.0 | 0.90 Output | 3.5048e-05 | 3.5048e-05 | 3.5048e-05 | 0.0 | 0.00 Modify | 0.37531 | 0.37531 | 0.37531 | 0.0 | 1.69 Other | | 0.05992 | | | 0.27 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 407232 ave 407232 max 407232 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 407232 Ave neighs/atom = 101.808 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 333.704258898876, Press = -0.362532947584795 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.987 | 4.987 | 4.987 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 21000 -22731.711 -22731.711 -22904.101 -22904.101 333.50056 333.50056 60680.341 60680.341 1041.9542 1041.9542 22000 -22728.393 -22728.393 -22902.924 -22902.924 337.64144 337.64144 60741.889 60741.889 -1569.1706 -1569.1706 Loop time of 21.0734 on 1 procs for 1000 steps with 4000 atoms Performance: 4.100 ns/day, 5.854 hours/ns, 47.453 timesteps/s 39.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 20.453 | 20.453 | 20.453 | 0.0 | 97.06 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.11937 | 0.11937 | 0.11937 | 0.0 | 0.57 Output | 2.6941e-05 | 2.6941e-05 | 2.6941e-05 | 0.0 | 0.00 Modify | 0.421 | 0.421 | 0.421 | 0.0 | 2.00 Other | | 0.07975 | | | 0.38 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 406818 ave 406818 max 406818 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 406818 Ave neighs/atom = 101.704 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 333.711249295399, Press = -0.877645997800306 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.987 | 4.987 | 4.987 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 22000 -22728.393 -22728.393 -22902.924 -22902.924 337.64144 337.64144 60741.889 60741.889 -1569.1706 -1569.1706 23000 -22727.902 -22727.902 -22898.929 -22898.929 330.86239 330.86239 60682.939 60682.939 1466.8944 1466.8944 Loop time of 21.0882 on 1 procs for 1000 steps with 4000 atoms Performance: 4.097 ns/day, 5.858 hours/ns, 47.420 timesteps/s 39.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 20.56 | 20.56 | 20.56 | 0.0 | 97.50 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.039449 | 0.039449 | 0.039449 | 0.0 | 0.19 Output | 3.8862e-05 | 3.8862e-05 | 3.8862e-05 | 0.0 | 0.00 Modify | 0.41844 | 0.41844 | 0.41844 | 0.0 | 1.98 Other | | 0.0702 | | | 0.33 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 405276 ave 405276 max 405276 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 405276 Ave neighs/atom = 101.319 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 333.762702523527, Press = 1.88173305494064 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.987 | 4.987 | 4.987 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 23000 -22727.902 -22727.902 -22898.929 -22898.929 330.86239 330.86239 60682.939 60682.939 1466.8944 1466.8944 24000 -22729.739 -22729.739 -22903.234 -22903.234 335.63908 335.63908 60752.322 60752.322 -2128.9432 -2128.9432 Loop time of 21.0342 on 1 procs for 1000 steps with 4000 atoms Performance: 4.108 ns/day, 5.843 hours/ns, 47.542 timesteps/s 39.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 20.47 | 20.47 | 20.47 | 0.0 | 97.32 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.14015 | 0.14015 | 0.14015 | 0.0 | 0.67 Output | 2.6941e-05 | 2.6941e-05 | 2.6941e-05 | 0.0 | 0.00 Modify | 0.38447 | 0.38447 | 0.38447 | 0.0 | 1.83 Other | | 0.03967 | | | 0.19 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 406906 ave 406906 max 406906 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 406906 Ave neighs/atom = 101.727 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 333.844648551861, Press = -0.244267894286129 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.987 | 4.987 | 4.987 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 24000 -22729.739 -22729.739 -22903.234 -22903.234 335.63908 335.63908 60752.322 60752.322 -2128.9432 -2128.9432 25000 -22733.185 -22733.185 -22903.608 -22903.608 329.69373 329.69373 60655.405 60655.405 2231.0755 2231.0755 Loop time of 21.1422 on 1 procs for 1000 steps with 4000 atoms Performance: 4.087 ns/day, 5.873 hours/ns, 47.299 timesteps/s 38.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 20.666 | 20.666 | 20.666 | 0.0 | 97.75 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.12872 | 0.12872 | 0.12872 | 0.0 | 0.61 Output | 3.4094e-05 | 3.4094e-05 | 3.4094e-05 | 0.0 | 0.00 Modify | 0.29549 | 0.29549 | 0.29549 | 0.0 | 1.40 Other | | 0.05243 | | | 0.25 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 405154 ave 405154 max 405154 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 405154 Ave neighs/atom = 101.288 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 333.811324814938, Press = 0.717488658981879 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.987 | 4.987 | 4.987 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 25000 -22733.185 -22733.185 -22903.608 -22903.608 329.69373 329.69373 60655.405 60655.405 2231.0755 2231.0755 26000 -22728.504 -22728.504 -22902.726 -22902.726 337.04528 337.04528 60723.002 60723.002 -694.56138 -694.56138 Loop time of 20.8168 on 1 procs for 1000 steps with 4000 atoms Performance: 4.151 ns/day, 5.782 hours/ns, 48.038 timesteps/s 39.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 20.273 | 20.273 | 20.273 | 0.0 | 97.39 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.13999 | 0.13999 | 0.13999 | 0.0 | 0.67 Output | 3.1948e-05 | 3.1948e-05 | 3.1948e-05 | 0.0 | 0.00 Modify | 0.38392 | 0.38392 | 0.38392 | 0.0 | 1.84 Other | | 0.01956 | | | 0.09 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 407116 ave 407116 max 407116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 407116 Ave neighs/atom = 101.779 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 333.75093123594, Press = 1.35547329714053 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.987 | 4.987 | 4.987 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 26000 -22728.504 -22728.504 -22902.726 -22902.726 337.04528 337.04528 60723.002 60723.002 -694.56138 -694.56138 27000 -22727.704 -22727.704 -22901.05 -22901.05 335.35102 335.35102 60692.952 60692.952 933.02314 933.02314 Loop time of 19.6073 on 1 procs for 1000 steps with 4000 atoms Performance: 4.407 ns/day, 5.446 hours/ns, 51.002 timesteps/s 42.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 19.054 | 19.054 | 19.054 | 0.0 | 97.18 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.060302 | 0.060302 | 0.060302 | 0.0 | 0.31 Output | 5.3883e-05 | 5.3883e-05 | 5.3883e-05 | 0.0 | 0.00 Modify | 0.45302 | 0.45302 | 0.45302 | 0.0 | 2.31 Other | | 0.04 | | | 0.20 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 406086 ave 406086 max 406086 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 406086 Ave neighs/atom = 101.522 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 333.676430358061, Press = 0.926089836540713 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.987 | 4.987 | 4.987 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 27000 -22727.704 -22727.704 -22901.05 -22901.05 335.35102 335.35102 60692.952 60692.952 933.02314 933.02314 28000 -22729.05 -22729.05 -22904.307 -22904.307 339.04773 339.04773 60730.032 60730.032 -1144.4716 -1144.4716 Loop time of 19.659 on 1 procs for 1000 steps with 4000 atoms Performance: 4.395 ns/day, 5.461 hours/ns, 50.867 timesteps/s 41.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 19.335 | 19.335 | 19.335 | 0.0 | 98.35 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.039456 | 0.039456 | 0.039456 | 0.0 | 0.20 Output | 3.3855e-05 | 3.3855e-05 | 3.3855e-05 | 0.0 | 0.00 Modify | 0.24443 | 0.24443 | 0.24443 | 0.0 | 1.24 Other | | 0.03969 | | | 0.20 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 406650 ave 406650 max 406650 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 406650 Ave neighs/atom = 101.662 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 333.651097095265, Press = 0.86038628804013 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.987 | 4.987 | 4.987 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 28000 -22729.05 -22729.05 -22904.307 -22904.307 339.04773 339.04773 60730.032 60730.032 -1144.4716 -1144.4716 29000 -22731.276 -22731.276 -22903.309 -22903.309 332.80938 332.80938 60654.096 60654.096 2332.8464 2332.8464 Loop time of 18.8873 on 1 procs for 1000 steps with 4000 atoms Performance: 4.575 ns/day, 5.246 hours/ns, 52.946 timesteps/s 43.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 18.228 | 18.228 | 18.228 | 0.0 | 96.51 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.09389 | 0.09389 | 0.09389 | 0.0 | 0.50 Output | 3.5048e-05 | 3.5048e-05 | 3.5048e-05 | 0.0 | 0.00 Modify | 0.48497 | 0.48497 | 0.48497 | 0.0 | 2.57 Other | | 0.08005 | | | 0.42 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 405182 ave 405182 max 405182 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 405182 Ave neighs/atom = 101.296 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 333.614152214231, Press = -0.5962379038241 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.987 | 4.987 | 4.987 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 29000 -22731.276 -22731.276 -22903.309 -22903.309 332.80938 332.80938 60654.096 60654.096 2332.8464 2332.8464 30000 -22730.315 -22730.315 -22903.695 -22903.695 335.41511 335.41511 60765.886 60765.886 -2755.3045 -2755.3045 Loop time of 18.8027 on 1 procs for 1000 steps with 4000 atoms Performance: 4.595 ns/day, 5.223 hours/ns, 53.184 timesteps/s 43.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 18.247 | 18.247 | 18.247 | 0.0 | 97.04 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.11985 | 0.11985 | 0.11985 | 0.0 | 0.64 Output | 3.4094e-05 | 3.4094e-05 | 3.4094e-05 | 0.0 | 0.00 Modify | 0.39534 | 0.39534 | 0.39534 | 0.0 | 2.10 Other | | 0.04068 | | | 0.22 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 407590 ave 407590 max 407590 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 407590 Ave neighs/atom = 101.897 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 333.51664580151, Press = 1.34979021114918 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.987 | 4.987 | 4.987 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 30000 -22730.315 -22730.315 -22903.695 -22903.695 335.41511 335.41511 60765.886 60765.886 -2755.3045 -2755.3045 31000 -22735.252 -22735.252 -22901.341 -22901.341 321.31161 321.31161 60669.855 60669.855 1804.7358 1804.7358 Loop time of 19.1171 on 1 procs for 1000 steps with 4000 atoms Performance: 4.520 ns/day, 5.310 hours/ns, 52.309 timesteps/s 42.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 18.637 | 18.637 | 18.637 | 0.0 | 97.49 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.079327 | 0.079327 | 0.079327 | 0.0 | 0.41 Output | 3.4094e-05 | 3.4094e-05 | 3.4094e-05 | 0.0 | 0.00 Modify | 0.38159 | 0.38159 | 0.38159 | 0.0 | 2.00 Other | | 0.01961 | | | 0.10 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 404818 ave 404818 max 404818 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 404818 Ave neighs/atom = 101.204 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 333.502321336632, Press = -0.0257540786327307 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.987 | 4.987 | 4.987 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 31000 -22735.252 -22735.252 -22901.341 -22901.341 321.31161 321.31161 60669.855 60669.855 1804.7358 1804.7358 32000 -22724.613 -22724.613 -22901.911 -22901.911 342.99438 342.99438 60761.535 60761.535 -2387.7612 -2387.7612 Loop time of 18.2051 on 1 procs for 1000 steps with 4000 atoms Performance: 4.746 ns/day, 5.057 hours/ns, 54.930 timesteps/s 45.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 17.864 | 17.864 | 17.864 | 0.0 | 98.13 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.039106 | 0.039106 | 0.039106 | 0.0 | 0.21 Output | 2.718e-05 | 2.718e-05 | 2.718e-05 | 0.0 | 0.00 Modify | 0.2426 | 0.2426 | 0.2426 | 0.0 | 1.33 Other | | 0.05952 | | | 0.33 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 407396 ave 407396 max 407396 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 407396 Ave neighs/atom = 101.849 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 333.50835545314, Press = 1.60158186057629 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.987 | 4.987 | 4.987 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 32000 -22724.613 -22724.613 -22901.911 -22901.911 342.99438 342.99438 60761.535 60761.535 -2387.7612 -2387.7612 33000 -22732.077 -22732.077 -22904.129 -22904.129 332.84609 332.84609 60683.659 60683.659 906.61611 906.61611 Loop time of 17.9563 on 1 procs for 1000 steps with 4000 atoms Performance: 4.812 ns/day, 4.988 hours/ns, 55.691 timesteps/s 45.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 17.574 | 17.574 | 17.574 | 0.0 | 97.87 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.079403 | 0.079403 | 0.079403 | 0.0 | 0.44 Output | 3.4094e-05 | 3.4094e-05 | 3.4094e-05 | 0.0 | 0.00 Modify | 0.26347 | 0.26347 | 0.26347 | 0.0 | 1.47 Other | | 0.03959 | | | 0.22 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 405402 ave 405402 max 405402 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 405402 Ave neighs/atom = 101.35 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 333.543513704068, Press = -0.516495424731163 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.987 | 4.987 | 4.987 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 33000 -22732.077 -22732.077 -22904.129 -22904.129 332.84609 332.84609 60683.659 60683.659 906.61611 906.61611 34000 -22726.596 -22726.596 -22903.084 -22903.084 341.42686 341.42686 60691.67 60691.67 714.21217 714.21217 Loop time of 18.1666 on 1 procs for 1000 steps with 4000 atoms Performance: 4.756 ns/day, 5.046 hours/ns, 55.046 timesteps/s 45.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 17.682 | 17.682 | 17.682 | 0.0 | 97.33 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.099901 | 0.099901 | 0.099901 | 0.0 | 0.55 Output | 3.4094e-05 | 3.4094e-05 | 3.4094e-05 | 0.0 | 0.00 Modify | 0.34517 | 0.34517 | 0.34517 | 0.0 | 1.90 Other | | 0.03975 | | | 0.22 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 406732 ave 406732 max 406732 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 406732 Ave neighs/atom = 101.683 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 333.548675961804, Press = 2.29015241714869 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.987 | 4.987 | 4.987 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 34000 -22726.596 -22726.596 -22903.084 -22903.084 341.42686 341.42686 60691.67 60691.67 714.21217 714.21217 35000 -22736.198 -22736.198 -22906.831 -22906.831 330.10064 330.10064 60713.344 60713.344 -752.86716 -752.86716 Loop time of 18.1767 on 1 procs for 1000 steps with 4000 atoms Performance: 4.753 ns/day, 5.049 hours/ns, 55.016 timesteps/s 45.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 17.735 | 17.735 | 17.735 | 0.0 | 97.57 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.11941 | 0.11941 | 0.11941 | 0.0 | 0.66 Output | 3.4094e-05 | 3.4094e-05 | 3.4094e-05 | 0.0 | 0.00 Modify | 0.28289 | 0.28289 | 0.28289 | 0.0 | 1.56 Other | | 0.03967 | | | 0.22 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 406746 ave 406746 max 406746 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 406746 Ave neighs/atom = 101.686 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 333.483304657981, Press = -1.26614909261633 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.987 | 4.987 | 4.987 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 35000 -22736.198 -22736.198 -22906.831 -22906.831 330.10064 330.10064 60713.344 60713.344 -752.86716 -752.86716 36000 -22729.234 -22729.234 -22900.332 -22900.332 331.00009 331.00009 60697.347 60697.347 691.82033 691.82033 Loop time of 18.5734 on 1 procs for 1000 steps with 4000 atoms Performance: 4.652 ns/day, 5.159 hours/ns, 53.841 timesteps/s 44.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 17.891 | 17.891 | 17.891 | 0.0 | 96.32 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.039471 | 0.039471 | 0.039471 | 0.0 | 0.21 Output | 3.314e-05 | 3.314e-05 | 3.314e-05 | 0.0 | 0.00 Modify | 0.52359 | 0.52359 | 0.52359 | 0.0 | 2.82 Other | | 0.1196 | | | 0.64 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 405692 ave 405692 max 405692 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 405692 Ave neighs/atom = 101.423 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 333.449931436012, Press = 0.332336656865213 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.987 | 4.987 | 4.987 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 36000 -22729.234 -22729.234 -22900.332 -22900.332 331.00009 331.00009 60697.347 60697.347 691.82033 691.82033 37000 -22734.903 -22734.903 -22905.498 -22905.498 330.02649 330.02649 60742.485 60742.485 -1939.5367 -1939.5367 Loop time of 19.3554 on 1 procs for 1000 steps with 4000 atoms Performance: 4.464 ns/day, 5.377 hours/ns, 51.665 timesteps/s 42.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 18.845 | 18.845 | 18.845 | 0.0 | 97.36 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.11989 | 0.11989 | 0.11989 | 0.0 | 0.62 Output | 3.3855e-05 | 3.3855e-05 | 3.3855e-05 | 0.0 | 0.00 Modify | 0.37134 | 0.37134 | 0.37134 | 0.0 | 1.92 Other | | 0.01963 | | | 0.10 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 406834 ave 406834 max 406834 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 406834 Ave neighs/atom = 101.709 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 333.393015191581, Press = -0.112168135304352 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.987 | 4.987 | 4.987 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 37000 -22734.903 -22734.903 -22905.498 -22905.498 330.02649 330.02649 60742.485 60742.485 -1939.5367 -1939.5367 38000 -22732.466 -22732.466 -22903.692 -22903.692 331.24972 331.24972 60673.07 60673.07 1466.4284 1466.4284 Loop time of 18.7841 on 1 procs for 1000 steps with 4000 atoms Performance: 4.600 ns/day, 5.218 hours/ns, 53.237 timesteps/s 43.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 18.36 | 18.36 | 18.36 | 0.0 | 97.74 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.11989 | 0.11989 | 0.11989 | 0.0 | 0.64 Output | 3.3855e-05 | 3.3855e-05 | 3.3855e-05 | 0.0 | 0.00 Modify | 0.26489 | 0.26489 | 0.26489 | 0.0 | 1.41 Other | | 0.03963 | | | 0.21 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 405320 ave 405320 max 405320 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 405320 Ave neighs/atom = 101.33 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 333.389163366179, Press = 1.45873006781587 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.987 | 4.987 | 4.987 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 38000 -22732.466 -22732.466 -22903.692 -22903.692 331.24972 331.24972 60673.07 60673.07 1466.4284 1466.4284 39000 -22735.507 -22735.507 -22907.658 -22907.658 333.03758 333.03758 60727.192 60727.192 -1381.6225 -1381.6225 Loop time of 18.3333 on 1 procs for 1000 steps with 4000 atoms Performance: 4.713 ns/day, 5.093 hours/ns, 54.546 timesteps/s 44.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 17.89 | 17.89 | 17.89 | 0.0 | 97.58 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.039993 | 0.039993 | 0.039993 | 0.0 | 0.22 Output | 3.3855e-05 | 3.3855e-05 | 3.3855e-05 | 0.0 | 0.00 Modify | 0.34359 | 0.34359 | 0.34359 | 0.0 | 1.87 Other | | 0.05972 | | | 0.33 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 406790 ave 406790 max 406790 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 406790 Ave neighs/atom = 101.698 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 333.436600241784, Press = 0.494869599848627 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.987 | 4.987 | 4.987 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 39000 -22735.507 -22735.507 -22907.658 -22907.658 333.03758 333.03758 60727.192 60727.192 -1381.6225 -1381.6225 40000 -22728.604 -22728.604 -22902.129 -22902.129 335.69556 335.69556 60695.906 60695.906 605.15213 605.15213 Loop time of 18.2193 on 1 procs for 1000 steps with 4000 atoms Performance: 4.742 ns/day, 5.061 hours/ns, 54.887 timesteps/s 45.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 17.765 | 17.765 | 17.765 | 0.0 | 97.51 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.060023 | 0.060023 | 0.060023 | 0.0 | 0.33 Output | 3.4094e-05 | 3.4094e-05 | 3.4094e-05 | 0.0 | 0.00 Modify | 0.33394 | 0.33394 | 0.33394 | 0.0 | 1.83 Other | | 0.06022 | | | 0.33 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 404918 ave 404918 max 404918 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 404918 Ave neighs/atom = 101.23 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 333.391771320269, Press = 0.928374105341266 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.987 | 4.987 | 4.987 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 40000 -22728.604 -22728.604 -22902.129 -22902.129 335.69556 335.69556 60695.906 60695.906 605.15213 605.15213 41000 -22734.141 -22734.141 -22906.638 -22906.638 333.70739 333.70739 60737.175 60737.175 -1742.9526 -1742.9526 Loop time of 17.3062 on 1 procs for 1000 steps with 4000 atoms Performance: 4.992 ns/day, 4.807 hours/ns, 57.783 timesteps/s 47.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 16.965 | 16.965 | 16.965 | 0.0 | 98.03 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.099362 | 0.099362 | 0.099362 | 0.0 | 0.57 Output | 3.4094e-05 | 3.4094e-05 | 3.4094e-05 | 0.0 | 0.00 Modify | 0.22243 | 0.22243 | 0.22243 | 0.0 | 1.29 Other | | 0.01983 | | | 0.11 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 406938 ave 406938 max 406938 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 406938 Ave neighs/atom = 101.734 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 333.35997192814, Press = 0.190611241937774 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.987 | 4.987 | 4.987 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 41000 -22734.141 -22734.141 -22906.638 -22906.638 333.70739 333.70739 60737.175 60737.175 -1742.9526 -1742.9526 42000 -22727.89 -22727.89 -22897.757 -22897.757 328.61864 328.61864 60682.17 60682.17 1564.094 1564.094 Loop time of 16.3175 on 1 procs for 1000 steps with 4000 atoms Performance: 5.295 ns/day, 4.533 hours/ns, 61.284 timesteps/s 50.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 15.865 | 15.865 | 15.865 | 0.0 | 97.22 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.039332 | 0.039332 | 0.039332 | 0.0 | 0.24 Output | 3.314e-05 | 3.314e-05 | 3.314e-05 | 0.0 | 0.00 Modify | 0.3739 | 0.3739 | 0.3739 | 0.0 | 2.29 Other | | 0.03961 | | | 0.24 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 405052 ave 405052 max 405052 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 405052 Ave neighs/atom = 101.263 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 333.33460091529, Press = 1.21089677506024 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.987 | 4.987 | 4.987 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 42000 -22727.89 -22727.89 -22897.757 -22897.757 328.61864 328.61864 60682.17 60682.17 1564.094 1564.094 43000 -22731.471 -22731.471 -22903.333 -22903.333 332.47942 332.47942 60758.245 60758.245 -2459.7066 -2459.7066 Loop time of 16.2512 on 1 procs for 1000 steps with 4000 atoms Performance: 5.317 ns/day, 4.514 hours/ns, 61.534 timesteps/s 50.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 15.831 | 15.831 | 15.831 | 0.0 | 97.41 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.11919 | 0.11919 | 0.11919 | 0.0 | 0.73 Output | 3.1948e-05 | 3.1948e-05 | 3.1948e-05 | 0.0 | 0.00 Modify | 0.28189 | 0.28189 | 0.28189 | 0.0 | 1.73 Other | | 0.01957 | | | 0.12 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 407474 ave 407474 max 407474 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 407474 Ave neighs/atom = 101.868 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 333.362948667909, Press = 0.38641473533789 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.987 | 4.987 | 4.987 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 43000 -22731.471 -22731.471 -22903.333 -22903.333 332.47942 332.47942 60758.245 60758.245 -2459.7066 -2459.7066 44000 -22734.4 -22734.4 -22905.534 -22905.534 331.06982 331.06982 60678.724 60678.724 937.64078 937.64078 Loop time of 16.3621 on 1 procs for 1000 steps with 4000 atoms Performance: 5.280 ns/day, 4.545 hours/ns, 61.117 timesteps/s 50.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 16.001 | 16.001 | 16.001 | 0.0 | 97.79 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.099162 | 0.099162 | 0.099162 | 0.0 | 0.61 Output | 3.2902e-05 | 3.2902e-05 | 3.2902e-05 | 0.0 | 0.00 Modify | 0.24222 | 0.24222 | 0.24222 | 0.0 | 1.48 Other | | 0.01971 | | | 0.12 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 404894 ave 404894 max 404894 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 404894 Ave neighs/atom = 101.224 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 333.339236464095, Press = 0.396513394100863 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.987 | 4.987 | 4.987 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 44000 -22734.4 -22734.4 -22905.534 -22905.534 331.06982 331.06982 60678.724 60678.724 937.64078 937.64078 45000 -22725.821 -22725.821 -22901.179 -22901.179 339.2416 339.2416 60762.95 60762.95 -2376.5821 -2376.5821 Loop time of 14.1819 on 1 procs for 1000 steps with 4000 atoms Performance: 6.092 ns/day, 3.939 hours/ns, 70.512 timesteps/s 58.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 13.798 | 13.798 | 13.798 | 0.0 | 97.29 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.060101 | 0.060101 | 0.060101 | 0.0 | 0.42 Output | 4.6015e-05 | 4.6015e-05 | 4.6015e-05 | 0.0 | 0.00 Modify | 0.30408 | 0.30408 | 0.30408 | 0.0 | 2.14 Other | | 0.02004 | | | 0.14 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 406580 ave 406580 max 406580 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 406580 Ave neighs/atom = 101.645 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 333.35639159581, Press = 0.549829250524591 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.987 | 4.987 | 4.987 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 45000 -22725.821 -22725.821 -22901.179 -22901.179 339.2416 339.2416 60762.95 60762.95 -2376.5821 -2376.5821 46000 -22730.39 -22730.39 -22903.519 -22903.519 334.92847 334.92847 60696.334 60696.334 430.91659 430.91659 Loop time of 15.3825 on 1 procs for 1000 steps with 4000 atoms Performance: 5.617 ns/day, 4.273 hours/ns, 65.009 timesteps/s 53.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 15.041 | 15.041 | 15.041 | 0.0 | 97.78 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.079708 | 0.079708 | 0.079708 | 0.0 | 0.52 Output | 2.5988e-05 | 2.5988e-05 | 2.5988e-05 | 0.0 | 0.00 Modify | 0.24245 | 0.24245 | 0.24245 | 0.0 | 1.58 Other | | 0.01973 | | | 0.13 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 404962 ave 404962 max 404962 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 404962 Ave neighs/atom = 101.24 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 333.410122918158, Press = 0.18107701968641 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.987 | 4.987 | 4.987 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 46000 -22730.39 -22730.39 -22903.519 -22903.519 334.92847 334.92847 60696.334 60696.334 430.91659 430.91659 47000 -22735.99 -22735.99 -22911.345 -22911.345 339.2354 339.2354 60671.366 60671.366 767.36971 767.36971 Loop time of 15.4904 on 1 procs for 1000 steps with 4000 atoms Performance: 5.578 ns/day, 4.303 hours/ns, 64.556 timesteps/s 53.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 15.092 | 15.092 | 15.092 | 0.0 | 97.43 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.059765 | 0.059765 | 0.059765 | 0.0 | 0.39 Output | 3.4094e-05 | 3.4094e-05 | 3.4094e-05 | 0.0 | 0.00 Modify | 0.29844 | 0.29844 | 0.29844 | 0.0 | 1.93 Other | | 0.03982 | | | 0.26 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 406674 ave 406674 max 406674 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 406674 Ave neighs/atom = 101.668 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 333.385926332626, Press = 0.381568468306295 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.987 | 4.987 | 4.987 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 47000 -22735.99 -22735.99 -22911.345 -22911.345 339.2354 339.2354 60671.366 60671.366 767.36971 767.36971 48000 -22730.366 -22730.366 -22901.15 -22901.15 330.39356 330.39356 60687.858 60687.858 1004.3286 1004.3286 Loop time of 15.3618 on 1 procs for 1000 steps with 4000 atoms Performance: 5.624 ns/day, 4.267 hours/ns, 65.096 timesteps/s 53.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 14.958 | 14.958 | 14.958 | 0.0 | 97.37 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.059889 | 0.059889 | 0.059889 | 0.0 | 0.39 Output | 3.1948e-05 | 3.1948e-05 | 3.1948e-05 | 0.0 | 0.00 Modify | 0.32385 | 0.32385 | 0.32385 | 0.0 | 2.11 Other | | 0.0198 | | | 0.13 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 406054 ave 406054 max 406054 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 406054 Ave neighs/atom = 101.513 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 333.366125608425, Press = 0.748050158820786 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.987 | 4.987 | 4.987 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 48000 -22730.366 -22730.366 -22901.15 -22901.15 330.39356 330.39356 60687.858 60687.858 1004.3286 1004.3286 49000 -22730.807 -22730.807 -22902.878 -22902.878 332.88267 332.88267 60733.894 60733.894 -1266.0316 -1266.0316 Loop time of 14.3216 on 1 procs for 1000 steps with 4000 atoms Performance: 6.033 ns/day, 3.978 hours/ns, 69.824 timesteps/s 57.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 13.897 | 13.897 | 13.897 | 0.0 | 97.04 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.060128 | 0.060128 | 0.060128 | 0.0 | 0.42 Output | 2.6941e-05 | 2.6941e-05 | 2.6941e-05 | 0.0 | 0.00 Modify | 0.34439 | 0.34439 | 0.34439 | 0.0 | 2.40 Other | | 0.01971 | | | 0.14 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 406794 ave 406794 max 406794 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 406794 Ave neighs/atom = 101.698 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 333.36581749373, Press = 0.841977180160611 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.987 | 4.987 | 4.987 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 49000 -22730.807 -22730.807 -22902.878 -22902.878 332.88267 332.88267 60733.894 60733.894 -1266.0316 -1266.0316 50000 -22731.077 -22731.077 -22904.091 -22904.091 334.70646 334.70646 60610.16 60610.16 4231.7204 4231.7204 Loop time of 15.166 on 1 procs for 1000 steps with 4000 atoms Performance: 5.697 ns/day, 4.213 hours/ns, 65.937 timesteps/s 53.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 14.776 | 14.776 | 14.776 | 0.0 | 97.43 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.039737 | 0.039737 | 0.039737 | 0.0 | 0.26 Output | 3.3855e-05 | 3.3855e-05 | 3.3855e-05 | 0.0 | 0.00 Modify | 0.31046 | 0.31046 | 0.31046 | 0.0 | 2.05 Other | | 0.03965 | | | 0.26 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 405710 ave 405710 max 405710 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 405710 Ave neighs/atom = 101.427 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 333.362791449409, Press = 1.15144529067622 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.987 | 4.987 | 4.987 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 50000 -22731.077 -22731.077 -22904.091 -22904.091 334.70646 334.70646 60610.16 60610.16 4231.7204 4231.7204 51000 -22727.641 -22727.641 -22901.802 -22901.802 336.92631 336.92631 60770.031 60770.031 -2844.2525 -2844.2525 Loop time of 16.5061 on 1 procs for 1000 steps with 4000 atoms Performance: 5.234 ns/day, 4.585 hours/ns, 60.584 timesteps/s 50.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 16.022 | 16.022 | 16.022 | 0.0 | 97.07 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.099983 | 0.099983 | 0.099983 | 0.0 | 0.61 Output | 3.4094e-05 | 3.4094e-05 | 3.4094e-05 | 0.0 | 0.00 Modify | 0.34431 | 0.34431 | 0.34431 | 0.0 | 2.09 Other | | 0.04005 | | | 0.24 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 408308 ave 408308 max 408308 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 408308 Ave neighs/atom = 102.077 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 333.357862554516, Press = -0.147494093818443 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.987 | 4.987 | 4.987 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 51000 -22727.641 -22727.641 -22901.802 -22901.802 336.92631 336.92631 60770.031 60770.031 -2844.2525 -2844.2525 52000 -22735.857 -22735.857 -22905.08 -22905.08 327.37339 327.37339 60696.086 60696.086 158.86965 158.86965 Loop time of 14.6587 on 1 procs for 1000 steps with 4000 atoms Performance: 5.894 ns/day, 4.072 hours/ns, 68.219 timesteps/s 55.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 14.176 | 14.176 | 14.176 | 0.0 | 96.71 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.14032 | 0.14032 | 0.14032 | 0.0 | 0.96 Output | 8.297e-05 | 8.297e-05 | 8.297e-05 | 0.0 | 0.00 Modify | 0.32251 | 0.32251 | 0.32251 | 0.0 | 2.20 Other | | 0.01978 | | | 0.13 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 404962 ave 404962 max 404962 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 404962 Ave neighs/atom = 101.24 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 333.359028289178, Press = 0.353777064670186 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.987 | 4.987 | 4.987 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 52000 -22735.857 -22735.857 -22905.08 -22905.08 327.37339 327.37339 60696.086 60696.086 158.86965 158.86965 53000 -22730.352 -22730.352 -22901.592 -22901.592 331.27558 331.27558 60736.629 60736.629 -1342.6231 -1342.6231 Loop time of 13.956 on 1 procs for 1000 steps with 4000 atoms Performance: 6.191 ns/day, 3.877 hours/ns, 71.654 timesteps/s 58.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 13.695 | 13.695 | 13.695 | 0.0 | 98.13 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.059871 | 0.059871 | 0.059871 | 0.0 | 0.43 Output | 3.2187e-05 | 3.2187e-05 | 3.2187e-05 | 0.0 | 0.00 Modify | 0.18168 | 0.18168 | 0.18168 | 0.0 | 1.30 Other | | 0.01974 | | | 0.14 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 406342 ave 406342 max 406342 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 406342 Ave neighs/atom = 101.585 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 333.336589057804, Press = 0.25106416796186 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.987 | 4.987 | 4.987 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 53000 -22730.352 -22730.352 -22901.592 -22901.592 331.27558 331.27558 60736.629 60736.629 -1342.6231 -1342.6231 54000 -22729.817 -22729.817 -22903.69 -22903.69 336.36912 336.36912 60719.32 60719.32 -516.99309 -516.99309 Loop time of 13.4489 on 1 procs for 1000 steps with 4000 atoms Performance: 6.424 ns/day, 3.736 hours/ns, 74.356 timesteps/s 60.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 13.107 | 13.107 | 13.107 | 0.0 | 97.46 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.079794 | 0.079794 | 0.079794 | 0.0 | 0.59 Output | 3.4094e-05 | 3.4094e-05 | 3.4094e-05 | 0.0 | 0.00 Modify | 0.24227 | 0.24227 | 0.24227 | 0.0 | 1.80 Other | | 0.01966 | | | 0.15 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 406280 ave 406280 max 406280 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 406280 Ave neighs/atom = 101.57 Neighbor list builds = 0 Dangerous builds = 0 if "${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_T333.15.out" else "print 'not_converged' file output/vol_T333.15.out" print '${V}' file output/vol_T333.15.out 60706.5789204501 print "LAMMPS calculation completed" LAMMPS calculation completed quit 0