# 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 ${neigh_skin} bin neighbor 2 bin # create a supercell with cubic lattice (fcc, bcc, sc, or diamond) # using 10*10*10 conventional (orthogonal) unit cells variable latticeconst_converted equal 5.262299403548241*${_u_distance} variable latticeconst_converted equal 5.262299403548241*1 lattice fcc ${latticeconst_converted} lattice fcc 5.26229940354824 Lattice spacing in x,y,z = 5.2623 5.2623 5.2623 region simbox block 0 10 0 10 0 10 units lattice create_box 1 simbox Created orthogonal box = (0 0 0) to (52.623 52.623 52.623) 1 by 1 by 1 MPI processor grid create_atoms 1 box Created 4000 atoms create_atoms CPU = 0.000341892 secs variable mass_converted equal 39.948*${_u_mass} variable mass_converted equal 39.948*1 # specify which KIM Model to use pair_style kim Morse_SigmoidalSmoothed_Jelinek_1972_Ar__MO_071460865933_002 WARNING: KIM Model does not provide `partialParticleVirial'; virial per atom will be zero (src/KIM/pair_kim.cpp:1089) pair_coeff * * Ar mass 1 ${mass_converted} mass 1 39.948 # initial volume variable v equal vol # assign formula variable V0 equal ${v} # evaluate initial value variable V0 equal 145722.516377902 variable V0_metal equal ${V0}/(${_u_distance}*${_u_distance}*${_u_distance}) variable V0_metal equal 145722.516377902/(${_u_distance}*${_u_distance}*${_u_distance}) variable V0_metal equal 145722.516377902/(1*${_u_distance}*${_u_distance}) variable V0_metal equal 145722.516377902/(1*1*${_u_distance}) variable V0_metal equal 145722.516377902/(1*1*1) variable V0_metal_times1000 equal ${V0_metal}*1000 variable V0_metal_times1000 equal 145722.516377902*1000 print "Initial system volume: ${V0_metal} Angstroms^3" Initial system volume: 145722.516377902 Angstroms^3 # set the time step to 0.001 picoseconds variable timestep_converted equal 0.001*${_u_time} variable timestep_converted equal 0.001*1 timestep ${timestep_converted} timestep 0.001 variable temp_converted equal 273.15*${_u_temperature} variable temp_converted equal 273.15*1 variable Tdamp_converted equal 0.1*${_u_time} variable Tdamp_converted equal 0.1*1 variable press_converted equal 0.0*${_u_pressure} variable press_converted equal 0.0*1 variable Pdamp_converted equal 1*${_u_time} variable Pdamp_converted equal 1*1 # create initial velocities consistent with the chosen temperature velocity all create ${temp_converted} 17 mom yes rot yes velocity all create 273.15 17 mom yes rot yes # set NPT ensemble for all atoms fix ensemble all npt temp ${temp_converted} ${temp_converted} ${Tdamp_converted} iso ${press_converted} ${press_converted} ${Pdamp_converted} fix ensemble all npt temp 273.15 ${temp_converted} ${Tdamp_converted} iso ${press_converted} ${press_converted} ${Pdamp_converted} fix ensemble all npt temp 273.15 273.15 ${Tdamp_converted} iso ${press_converted} ${press_converted} ${Pdamp_converted} fix ensemble all npt temp 273.15 273.15 0.1 iso ${press_converted} ${press_converted} ${Pdamp_converted} fix ensemble all npt temp 273.15 273.15 0.1 iso 0 ${press_converted} ${Pdamp_converted} fix ensemble all npt temp 273.15 273.15 0.1 iso 0 0 ${Pdamp_converted} fix ensemble all npt temp 273.15 273.15 0.1 iso 0 0 1 # compute the time averages of pressure, temperature, and volume, respectively # ignore the first 5000 timesteps variable etotal_metal equal etotal/${_u_energy} variable etotal_metal equal etotal/1 variable pe_metal equal pe/${_u_energy} variable pe_metal equal pe/1 variable T_metal equal temp/${_u_temperature} variable T_metal equal temp/1 variable V_metal equal vol/(${_u_distance}*${_u_distance}*${_u_distance}) variable V_metal equal vol/(1*${_u_distance}*${_u_distance}) variable V_metal equal vol/(1*1*${_u_distance}) variable V_metal equal vol/(1*1*1) variable P_metal equal press/${_u_pressure} variable P_metal equal press/1 fix avgmyTemp all ave/time 5 20 100 v_T_metal ave running start 5000 fix avgmyPress all ave/time 5 20 100 v_P_metal ave running start 5000 fix avgmyVol all ave/time 5 20 100 v_V_metal ave running start 5000 # extract fix quantities into variables so they can be used in if-else logic later. variable T equal f_avgmyTemp variable P equal f_avgmyPress variable V equal f_avgmyVol # set error bounds for temperature and pressure in original metal units (K and bar) variable T_low equal "273.15 - 0.2" variable T_up equal "273.15 + 0.2" variable P_low equal "0.0 - 0.2" variable P_up equal "0.0 + 0.2" # print to logfile every 1000 timesteps thermo_style custom step etotal v_etotal_metal pe v_pe_metal temp v_T_metal vol v_V_metal press v_P_metal thermo 1000 # Run a simulation for at most 2000*1000 timesteps. At each 1000th time step, check # whether the temperature and pressure have converged. If yes, break. label top variable a loop 2000 run 1000 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 10.15 ghost atom cutoff = 10.15 binsize = 5.075, bins = 11 11 11 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 10.15 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Per MPI rank memory allocation (min/avg/max) = 5.369 | 5.369 | 5.369 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 0 140.96757 140.96757 -0.2267577 -0.2267577 273.15 273.15 145722.52 145722.52 1034.9269 1034.9269 1000 149.35568 149.35568 7.9771789 7.9771789 273.5063 273.5063 187948.01 187948.01 911.92621 911.92621 Loop time of 25.6248 on 1 procs for 1000 steps with 4000 atoms Performance: 3.372 ns/day, 7.118 hours/ns, 39.025 timesteps/s 47.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 24.88 | 24.88 | 24.88 | 0.0 | 97.09 Neigh | 0.34942 | 0.34942 | 0.34942 | 0.0 | 1.36 Comm | 0.084055 | 0.084055 | 0.084055 | 0.0 | 0.33 Output | 4.1008e-05 | 4.1008e-05 | 4.1008e-05 | 0.0 | 0.00 Modify | 0.27306 | 0.27306 | 0.27306 | 0.0 | 1.07 Other | | 0.03857 | | | 0.15 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5950 ave 5950 max 5950 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: 373530 ave 373530 max 373530 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 373530 Ave neighs/atom = 93.3825 Neighbor list builds = 13 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 0, Press = 0 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.379 | 5.379 | 5.379 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 1000 149.35568 149.35568 7.9771789 7.9771789 273.5063 273.5063 187948.01 187948.01 911.92621 911.92621 2000 147.79619 147.79619 6.3076197 6.3076197 273.71923 273.71923 235174.89 235174.89 711.38434 711.38434 Loop time of 20.8518 on 1 procs for 1000 steps with 4000 atoms Performance: 4.144 ns/day, 5.792 hours/ns, 47.958 timesteps/s 47.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 20.03 | 20.03 | 20.03 | 0.0 | 96.06 Neigh | 0.32854 | 0.32854 | 0.32854 | 0.0 | 1.58 Comm | 0.10159 | 0.10159 | 0.10159 | 0.0 | 0.49 Output | 4.1962e-05 | 4.1962e-05 | 4.1962e-05 | 0.0 | 0.00 Modify | 0.33335 | 0.33335 | 0.33335 | 0.0 | 1.60 Other | | 0.05801 | | | 0.28 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5423 ave 5423 max 5423 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 299866 ave 299866 max 299866 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 299866 Ave neighs/atom = 74.9665 Neighbor list builds = 14 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 0, Press = 0 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.382 | 5.382 | 5.382 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 2000 147.79619 147.79619 6.3076197 6.3076197 273.71923 273.71923 235174.89 235174.89 711.38434 711.38434 3000 146.35518 146.35518 5.039295 5.039295 273.38517 273.38517 290069.57 290069.57 564.97594 564.97594 Loop time of 16.3945 on 1 procs for 1000 steps with 4000 atoms Performance: 5.270 ns/day, 4.554 hours/ns, 60.996 timesteps/s 49.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 15.678 | 15.678 | 15.678 | 0.0 | 95.63 Neigh | 0.2804 | 0.2804 | 0.2804 | 0.0 | 1.71 Comm | 0.094679 | 0.094679 | 0.094679 | 0.0 | 0.58 Output | 3.8862e-05 | 3.8862e-05 | 3.8862e-05 | 0.0 | 0.00 Modify | 0.29362 | 0.29362 | 0.29362 | 0.0 | 1.79 Other | | 0.04775 | | | 0.29 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4891 ave 4891 max 4891 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 242966 ave 242966 max 242966 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 242966 Ave neighs/atom = 60.7415 Neighbor list builds = 14 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 0, Press = 0 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.386 | 5.386 | 5.386 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 3000 146.35518 146.35518 5.039295 5.039295 273.38517 273.38517 290069.57 290069.57 564.97594 564.97594 4000 145.82373 145.82373 3.7195229 3.7195229 274.91022 274.91022 354801.19 354801.19 455.96859 455.96859 Loop time of 14.5317 on 1 procs for 1000 steps with 4000 atoms Performance: 5.946 ns/day, 4.037 hours/ns, 68.815 timesteps/s 46.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 13.606 | 13.606 | 13.606 | 0.0 | 93.63 Neigh | 0.27571 | 0.27571 | 0.27571 | 0.0 | 1.90 Comm | 0.077316 | 0.077316 | 0.077316 | 0.0 | 0.53 Output | 3.8147e-05 | 3.8147e-05 | 3.8147e-05 | 0.0 | 0.00 Modify | 0.47468 | 0.47468 | 0.47468 | 0.0 | 3.27 Other | | 0.09783 | | | 0.67 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4545 ave 4545 max 4545 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 198720 ave 198720 max 198720 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 198720 Ave neighs/atom = 49.68 Neighbor list builds = 14 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 0, Press = 0 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.386 | 5.386 | 5.386 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 4000 145.82373 145.82373 3.7195229 3.7195229 274.91022 274.91022 354801.19 354801.19 455.96859 455.96859 5000 145.39675 145.39675 3.3798962 3.3798962 274.74124 274.74124 431498.57 431498.57 371.68972 371.68972 Loop time of 11.071 on 1 procs for 1000 steps with 4000 atoms Performance: 7.804 ns/day, 3.075 hours/ns, 90.326 timesteps/s 50.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.403 | 10.403 | 10.403 | 0.0 | 93.97 Neigh | 0.26165 | 0.26165 | 0.26165 | 0.0 | 2.36 Comm | 0.092486 | 0.092486 | 0.092486 | 0.0 | 0.84 Output | 3.4094e-05 | 3.4094e-05 | 3.4094e-05 | 0.0 | 0.00 Modify | 0.27635 | 0.27635 | 0.27635 | 0.0 | 2.50 Other | | 0.03754 | | | 0.34 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4218 ave 4218 max 4218 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 161468 ave 161468 max 161468 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 161468 Ave neighs/atom = 40.367 Neighbor list builds = 15 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 274.57535657449, Press = 375.231308049195 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.39 | 5.39 | 5.39 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 5000 145.39675 145.39675 3.3798962 3.3798962 274.74124 274.74124 431498.57 431498.57 371.68972 371.68972 6000 144.2027 144.2027 2.62058 2.62058 273.90022 273.90022 522211.91 522211.91 303.02476 303.02476 Loop time of 9.9196 on 1 procs for 1000 steps with 4000 atoms Performance: 8.710 ns/day, 2.755 hours/ns, 100.810 timesteps/s 47.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 9.2836 | 9.2836 | 9.2836 | 0.0 | 93.59 Neigh | 0.29134 | 0.29134 | 0.29134 | 0.0 | 2.94 Comm | 0.050503 | 0.050503 | 0.050503 | 0.0 | 0.51 Output | 2.5988e-05 | 2.5988e-05 | 2.5988e-05 | 0.0 | 0.00 Modify | 0.27701 | 0.27701 | 0.27701 | 0.0 | 2.79 Other | | 0.01713 | | | 0.17 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3880 ave 3880 max 3880 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 133830 ave 133830 max 133830 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 133830 Ave neighs/atom = 33.4575 Neighbor list builds = 15 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 273.179249682377, Press = 337.512459154245 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.395 | 5.395 | 5.395 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 6000 144.2027 144.2027 2.62058 2.62058 273.90022 273.90022 522211.91 522211.91 303.02476 303.02476 7000 143.58227 143.58227 2.3285695 2.3285695 273.26487 273.26487 629791.83 629791.83 249.23736 249.23736 Loop time of 8.23888 on 1 procs for 1000 steps with 4000 atoms Performance: 10.487 ns/day, 2.289 hours/ns, 121.376 timesteps/s 47.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 7.5931 | 7.5931 | 7.5931 | 0.0 | 92.16 Neigh | 0.22453 | 0.22453 | 0.22453 | 0.0 | 2.73 Comm | 0.028916 | 0.028916 | 0.028916 | 0.0 | 0.35 Output | 2.5988e-05 | 2.5988e-05 | 2.5988e-05 | 0.0 | 0.00 Modify | 0.37546 | 0.37546 | 0.37546 | 0.0 | 4.56 Other | | 0.01687 | | | 0.20 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3581 ave 3581 max 3581 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 110918 ave 110918 max 110918 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 110918 Ave neighs/atom = 27.7295 Neighbor list builds = 15 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 273.176112096603, Press = 307.369260125087 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.4 | 5.4 | 5.4 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 7000 143.58227 143.58227 2.3285695 2.3285695 273.26487 273.26487 629791.83 629791.83 249.23736 249.23736 8000 143.28134 143.28134 2.0006626 2.0006626 273.31705 273.31705 757433.53 757433.53 206.00729 206.00729 Loop time of 5.98086 on 1 procs for 1000 steps with 4000 atoms Performance: 14.446 ns/day, 1.661 hours/ns, 167.200 timesteps/s 55.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 5.4477 | 5.4477 | 5.4477 | 0.0 | 91.09 Neigh | 0.19373 | 0.19373 | 0.19373 | 0.0 | 3.24 Comm | 0.046646 | 0.046646 | 0.046646 | 0.0 | 0.78 Output | 3.1948e-05 | 3.1948e-05 | 3.1948e-05 | 0.0 | 0.00 Modify | 0.25634 | 0.25634 | 0.25634 | 0.0 | 4.29 Other | | 0.03644 | | | 0.61 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3314 ave 3314 max 3314 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 91856 ave 91856 max 91856 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 91856 Ave neighs/atom = 22.964 Neighbor list builds = 16 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 273.18131182537, Press = 281.290294531503 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.406 | 5.406 | 5.406 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 8000 143.28134 143.28134 2.0006626 2.0006626 273.31705 273.31705 757433.53 757433.53 206.00729 206.00729 9000 142.55271 142.55271 1.3905191 1.3905191 273.08783 273.08783 908186.12 908186.12 170.10549 170.10549 Loop time of 5.25152 on 1 procs for 1000 steps with 4000 atoms Performance: 16.452 ns/day, 1.459 hours/ns, 190.421 timesteps/s 53.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.7277 | 4.7277 | 4.7277 | 0.0 | 90.03 Neigh | 0.14711 | 0.14711 | 0.14711 | 0.0 | 2.80 Comm | 0.044994 | 0.044994 | 0.044994 | 0.0 | 0.86 Output | 3.1948e-05 | 3.1948e-05 | 3.1948e-05 | 0.0 | 0.00 Modify | 0.31564 | 0.31564 | 0.31564 | 0.0 | 6.01 Other | | 0.01603 | | | 0.31 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3124 ave 3124 max 3124 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 76640 ave 76640 max 76640 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 76640 Ave neighs/atom = 19.16 Neighbor list builds = 16 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 273.128309027688, Press = 258.208505228014 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.419 | 5.419 | 5.419 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 9000 142.55271 142.55271 1.3905191 1.3905191 273.08783 273.08783 908186.12 908186.12 170.10549 170.10549 10000 143.83029 143.83029 1.2269023 1.2269023 275.87593 275.87593 1086741.9 1086741.9 143.0627 143.0627 Loop time of 3.27975 on 1 procs for 1000 steps with 4000 atoms Performance: 26.344 ns/day, 0.911 hours/ns, 304.902 timesteps/s 73.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.8609 | 2.8609 | 2.8609 | 0.0 | 87.23 Neigh | 0.1456 | 0.1456 | 0.1456 | 0.0 | 4.44 Comm | 0.023148 | 0.023148 | 0.023148 | 0.0 | 0.71 Output | 3.2902e-05 | 3.2902e-05 | 3.2902e-05 | 0.0 | 0.00 Modify | 0.23446 | 0.23446 | 0.23446 | 0.0 | 7.15 Other | | 0.01561 | | | 0.48 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2882 ave 2882 max 2882 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 63964 ave 63964 max 63964 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 63964 Ave neighs/atom = 15.991 Neighbor list builds = 17 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 273.143776685897, Press = 238.022809974815 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.427 | 5.427 | 5.427 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 10000 143.83029 143.83029 1.2269023 1.2269023 275.87593 275.87593 1086741.9 1086741.9 143.0627 143.0627 11000 145.18762 145.18762 1.0823306 1.0823306 278.78146 278.78146 1298291.7 1298291.7 120.64031 120.64031 Loop time of 2.96126 on 1 procs for 1000 steps with 4000 atoms Performance: 29.177 ns/day, 0.823 hours/ns, 337.695 timesteps/s 71.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.5879 | 2.5879 | 2.5879 | 0.0 | 87.39 Neigh | 0.11841 | 0.11841 | 0.11841 | 0.0 | 4.00 Comm | 0.022323 | 0.022323 | 0.022323 | 0.0 | 0.75 Output | 2.6941e-05 | 2.6941e-05 | 2.6941e-05 | 0.0 | 0.00 Modify | 0.2168 | 0.2168 | 0.2168 | 0.0 | 7.32 Other | | 0.01575 | | | 0.53 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2723 ave 2723 max 2723 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 53944 ave 53944 max 53944 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 53944 Ave neighs/atom = 13.486 Neighbor list builds = 17 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 273.163415742814, Press = 220.250155268821 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.435 | 5.435 | 5.435 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 11000 145.18762 145.18762 1.0823306 1.0823306 278.78146 278.78146 1298291.7 1298291.7 120.64031 120.64031 12000 144.09805 144.09805 1.034399 1.034399 276.76633 276.76633 1548615.1 1548615.1 100.31766 100.31766 Loop time of 2.18605 on 1 procs for 1000 steps with 4000 atoms Performance: 39.523 ns/day, 0.607 hours/ns, 457.446 timesteps/s 81.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.8297 | 1.8297 | 1.8297 | 0.0 | 83.70 Neigh | 0.10954 | 0.10954 | 0.10954 | 0.0 | 5.01 Comm | 0.040499 | 0.040499 | 0.040499 | 0.0 | 1.85 Output | 3.1948e-05 | 3.1948e-05 | 3.1948e-05 | 0.0 | 0.00 Modify | 0.19156 | 0.19156 | 0.19156 | 0.0 | 8.76 Other | | 0.01475 | | | 0.67 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2528 ave 2528 max 2528 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 44544 ave 44544 max 44544 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 44544 Ave neighs/atom = 11.136 Neighbor list builds = 18 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 273.179507563711, Press = 204.471137994715 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.444 | 5.444 | 5.444 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 12000 144.09805 144.09805 1.034399 1.034399 276.76633 276.76633 1548615.1 1548615.1 100.31766 100.31766 13000 140.54142 140.54142 0.73369011 0.73369011 270.46754 270.46754 1844406.9 1844406.9 82.007673 82.007673 Loop time of 2.93559 on 1 procs for 1000 steps with 4000 atoms Performance: 29.432 ns/day, 0.815 hours/ns, 340.648 timesteps/s 54.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.4852 | 2.4852 | 2.4852 | 0.0 | 84.66 Neigh | 0.12851 | 0.12851 | 0.12851 | 0.0 | 4.38 Comm | 0.01988 | 0.01988 | 0.01988 | 0.0 | 0.68 Output | 2.6941e-05 | 2.6941e-05 | 2.6941e-05 | 0.0 | 0.00 Modify | 0.24651 | 0.24651 | 0.24651 | 0.0 | 8.40 Other | | 0.05549 | | | 1.89 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2334 ave 2334 max 2334 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 37928 ave 37928 max 37928 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 37928 Ave neighs/atom = 9.482 Neighbor list builds = 17 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 273.150394607693, Press = 190.399366541365 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.463 | 5.463 | 5.463 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 13000 140.54142 140.54142 0.73369011 0.73369011 270.46754 270.46754 1844406.9 1844406.9 82.007673 82.007673 14000 140.05739 140.05739 0.60937618 0.60937618 269.77165 269.77165 2193624.8 2193624.8 68.604923 68.604923 Loop time of 3.40671 on 1 procs for 1000 steps with 4000 atoms Performance: 25.362 ns/day, 0.946 hours/ns, 293.538 timesteps/s 41.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.7933 | 2.7933 | 2.7933 | 0.0 | 81.99 Neigh | 0.13416 | 0.13416 | 0.13416 | 0.0 | 3.94 Comm | 0.018348 | 0.018348 | 0.018348 | 0.0 | 0.54 Output | 4.0054e-05 | 4.0054e-05 | 4.0054e-05 | 0.0 | 0.00 Modify | 0.42603 | 0.42603 | 0.42603 | 0.0 | 12.51 Other | | 0.03486 | | | 1.02 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2175 ave 2175 max 2175 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 31734 ave 31734 max 31734 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 31734 Ave neighs/atom = 7.9335 Neighbor list builds = 18 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 273.135689639566, Press = 177.807813981762 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.473 | 5.473 | 5.473 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 14000 140.05739 140.05739 0.60937618 0.60937618 269.77165 269.77165 2193624.8 2193624.8 68.604923 68.604923 15000 141.47998 141.47998 0.54687173 0.54687173 272.64466 272.64466 2605700.6 2605700.6 58.344574 58.344574 Loop time of 2.70361 on 1 procs for 1000 steps with 4000 atoms Performance: 31.957 ns/day, 0.751 hours/ns, 369.876 timesteps/s 46.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.2435 | 2.2435 | 2.2435 | 0.0 | 82.98 Neigh | 0.13223 | 0.13223 | 0.13223 | 0.0 | 4.89 Comm | 0.037688 | 0.037688 | 0.037688 | 0.0 | 1.39 Output | 3.1948e-05 | 3.1948e-05 | 3.1948e-05 | 0.0 | 0.00 Modify | 0.23543 | 0.23543 | 0.23543 | 0.0 | 8.71 Other | | 0.05475 | | | 2.03 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2024 ave 2024 max 2024 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 26902 ave 26902 max 26902 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 26902 Ave neighs/atom = 6.7255 Neighbor list builds = 19 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 273.112936129616, Press = 166.506809726654 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.497 | 5.497 | 5.497 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 15000 141.47998 141.47998 0.54687173 0.54687173 272.64466 272.64466 2605700.6 2605700.6 58.344574 58.344574 16000 141.85583 141.85583 0.47675984 0.47675984 273.5074 273.5074 3092408.1 3092408.1 49.229841 49.229841 Loop time of 2.37818 on 1 procs for 1000 steps with 4000 atoms Performance: 36.330 ns/day, 0.661 hours/ns, 420.489 timesteps/s 47.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.9434 | 1.9434 | 1.9434 | 0.0 | 81.72 Neigh | 0.069317 | 0.069317 | 0.069317 | 0.0 | 2.91 Comm | 0.016865 | 0.016865 | 0.016865 | 0.0 | 0.71 Output | 3.4809e-05 | 3.4809e-05 | 3.4809e-05 | 0.0 | 0.00 Modify | 0.31404 | 0.31404 | 0.31404 | 0.0 | 13.20 Other | | 0.03454 | | | 1.45 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 1903 ave 1903 max 1903 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 22372 ave 22372 max 22372 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22372 Ave neighs/atom = 5.593 Neighbor list builds = 20 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 273.089682847652, Press = 156.333035767566 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.51 | 5.51 | 5.51 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 16000 141.85583 141.85583 0.47675984 0.47675984 273.5074 273.5074 3092408.1 3092408.1 49.229841 49.229841 17000 140.99358 140.99358 0.38799216 0.38799216 272.01105 272.01105 3667865.9 3667865.9 41.212614 41.212614 Loop time of 2.09381 on 1 procs for 1000 steps with 4000 atoms Performance: 41.264 ns/day, 0.582 hours/ns, 477.597 timesteps/s 47.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.6106 | 1.6106 | 1.6106 | 0.0 | 76.92 Neigh | 0.14431 | 0.14431 | 0.14431 | 0.0 | 6.89 Comm | 0.036107 | 0.036107 | 0.036107 | 0.0 | 1.72 Output | 2.8133e-05 | 2.8133e-05 | 2.8133e-05 | 0.0 | 0.00 Modify | 0.27318 | 0.27318 | 0.27318 | 0.0 | 13.05 Other | | 0.02957 | | | 1.41 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 1755 ave 1755 max 1755 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 18768 ave 18768 max 18768 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 18768 Ave neighs/atom = 4.692 Neighbor list builds = 20 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 273.150161656065, Press = 147.149788203865 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.538 | 5.538 | 5.538 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 17000 140.99358 140.99358 0.38799216 0.38799216 272.01105 272.01105 3667865.9 3667865.9 41.212614 41.212614 18000 141.66116 141.66116 0.31427987 0.31427987 273.44512 273.44512 4345607.6 4345607.6 34.925995 34.925995 Loop time of 1.88987 on 1 procs for 1000 steps with 4000 atoms Performance: 45.717 ns/day, 0.525 hours/ns, 529.137 timesteps/s 47.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.4447 | 1.4447 | 1.4447 | 0.0 | 76.45 Neigh | 0.083618 | 0.083618 | 0.083618 | 0.0 | 4.42 Comm | 0.035105 | 0.035105 | 0.035105 | 0.0 | 1.86 Output | 2.718e-05 | 2.718e-05 | 2.718e-05 | 0.0 | 0.00 Modify | 0.29245 | 0.29245 | 0.29245 | 0.0 | 15.47 Other | | 0.03395 | | | 1.80 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 1648 ave 1648 max 1648 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 15988 ave 15988 max 15988 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15988 Ave neighs/atom = 3.997 Neighbor list builds = 21 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 273.161944110089, Press = 138.822590224501 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.569 | 5.569 | 5.569 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 18000 141.66116 141.66116 0.31427987 0.31427987 273.44512 273.44512 4345607.6 4345607.6 34.925995 34.925995 19000 142.28424 142.28424 0.27297566 0.27297566 274.73041 274.73041 5144200.4 5144200.4 29.624639 29.624639 Loop time of 1.14951 on 1 procs for 1000 steps with 4000 atoms Performance: 75.163 ns/day, 0.319 hours/ns, 869.938 timesteps/s 68.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.76002 | 0.76002 | 0.76002 | 0.0 | 66.12 Neigh | 0.039648 | 0.039648 | 0.039648 | 0.0 | 3.45 Comm | 0.064271 | 0.064271 | 0.064271 | 0.0 | 5.59 Output | 2.718e-05 | 2.718e-05 | 2.718e-05 | 0.0 | 0.00 Modify | 0.21183 | 0.21183 | 0.21183 | 0.0 | 18.43 Other | | 0.07372 | | | 6.41 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 1575 ave 1575 max 1575 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 13360 ave 13360 max 13360 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 13360 Ave neighs/atom = 3.34 Neighbor list builds = 22 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 273.174141613685, Press = 131.252319175509 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.604 | 5.604 | 5.604 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 19000 142.28424 142.28424 0.27297566 0.27297566 274.73041 274.73041 5144200.4 5144200.4 29.624639 29.624639 20000 142.79906 142.79906 0.19082514 0.19082514 275.8853 275.8853 6082257.8 6082257.8 25.129688 25.129688 Loop time of 1.74097 on 1 procs for 1000 steps with 4000 atoms Performance: 49.628 ns/day, 0.484 hours/ns, 574.392 timesteps/s 44.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.2811 | 1.2811 | 1.2811 | 0.0 | 73.58 Neigh | 0.058209 | 0.058209 | 0.058209 | 0.0 | 3.34 Comm | 0.013876 | 0.013876 | 0.013876 | 0.0 | 0.80 Output | 3.4094e-05 | 3.4094e-05 | 3.4094e-05 | 0.0 | 0.00 Modify | 0.37396 | 0.37396 | 0.37396 | 0.0 | 21.48 Other | | 0.01381 | | | 0.79 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 1464 ave 1464 max 1464 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 11352 ave 11352 max 11352 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 11352 Ave neighs/atom = 2.838 Neighbor list builds = 22 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 273.12343837333, Press = 124.348698879012 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.623 | 5.623 | 5.623 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 20000 142.79906 142.79906 0.19082514 0.19082514 275.8853 275.8853 6082257.8 6082257.8 25.129688 25.129688 21000 140.70678 140.70678 0.24300271 0.24300271 271.73671 271.73671 7189252 7189252 20.953934 20.953934 Loop time of 1.58436 on 1 procs for 1000 steps with 4000 atoms Performance: 54.533 ns/day, 0.440 hours/ns, 631.168 timesteps/s 46.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.1712 | 1.1712 | 1.1712 | 0.0 | 73.92 Neigh | 0.078851 | 0.078851 | 0.078851 | 0.0 | 4.98 Comm | 0.013638 | 0.013638 | 0.013638 | 0.0 | 0.86 Output | 2.5988e-05 | 2.5988e-05 | 2.5988e-05 | 0.0 | 0.00 Modify | 0.30667 | 0.30667 | 0.30667 | 0.0 | 19.36 Other | | 0.01394 | | | 0.88 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 1391 ave 1391 max 1391 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 9650 ave 9650 max 9650 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 9650 Ave neighs/atom = 2.4125 Neighbor list builds = 23 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 273.120248444106, Press = 118.047330140544 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.685 | 5.685 | 5.685 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 21000 140.70678 140.70678 0.24300271 0.24300271 271.73671 271.73671 7189252 7189252 20.953934 20.953934 22000 140.71158 140.71158 0.13444456 0.13444456 271.95601 271.95601 8490756.8 8490756.8 17.73209 17.73209 Loop time of 1.63353 on 1 procs for 1000 steps with 4000 atoms Performance: 52.892 ns/day, 0.454 hours/ns, 612.171 timesteps/s 42.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0686 | 1.0686 | 1.0686 | 0.0 | 65.42 Neigh | 0.11981 | 0.11981 | 0.11981 | 0.0 | 7.33 Comm | 0.013243 | 0.013243 | 0.013243 | 0.0 | 0.81 Output | 3.5048e-05 | 3.5048e-05 | 3.5048e-05 | 0.0 | 0.00 Modify | 0.41768 | 0.41768 | 0.41768 | 0.0 | 25.57 Other | | 0.01414 | | | 0.87 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 1318 ave 1318 max 1318 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 8326 ave 8326 max 8326 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8326 Ave neighs/atom = 2.0815 Neighbor list builds = 23 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 273.093468913681, Press = 112.276005592632 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.731 | 5.731 | 5.731 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 22000 140.71158 140.71158 0.13444456 0.13444456 271.95601 271.95601 8490756.8 8490756.8 17.73209 17.73209 23000 141.54059 141.54059 0.14913029 0.14913029 273.53136 273.53136 10022971 10022971 15.104879 15.104879 Loop time of 1.34902 on 1 procs for 1000 steps with 4000 atoms Performance: 64.046 ns/day, 0.375 hours/ns, 741.279 timesteps/s 46.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.91111 | 0.91111 | 0.91111 | 0.0 | 67.54 Neigh | 0.11494 | 0.11494 | 0.11494 | 0.0 | 8.52 Comm | 0.072426 | 0.072426 | 0.072426 | 0.0 | 5.37 Output | 2.6941e-05 | 2.6941e-05 | 2.6941e-05 | 0.0 | 0.00 Modify | 0.23703 | 0.23703 | 0.23703 | 0.0 | 17.57 Other | | 0.01349 | | | 1.00 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 1259 ave 1259 max 1259 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 7002 ave 7002 max 7002 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 7002 Ave neighs/atom = 1.7505 Neighbor list builds = 24 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 273.100825981825, Press = 106.979358150677 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.782 | 5.782 | 5.782 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 23000 141.54059 141.54059 0.14913029 0.14913029 273.53136 273.53136 10022971 10022971 15.104879 15.104879 24000 141.78135 141.78135 0.16060466 0.16060466 273.97493 273.97493 11824934 11824934 12.823903 12.823903 Loop time of 1.18754 on 1 procs for 1000 steps with 4000 atoms Performance: 72.756 ns/day, 0.330 hours/ns, 842.080 timesteps/s 50.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.80764 | 0.80764 | 0.80764 | 0.0 | 68.01 Neigh | 0.07716 | 0.07716 | 0.07716 | 0.0 | 6.50 Comm | 0.032217 | 0.032217 | 0.032217 | 0.0 | 2.71 Output | 3.3855e-05 | 3.3855e-05 | 3.3855e-05 | 0.0 | 0.00 Modify | 0.25724 | 0.25724 | 0.25724 | 0.0 | 21.66 Other | | 0.01325 | | | 1.12 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 1197 ave 1197 max 1197 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 5944 ave 5944 max 5944 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 5944 Ave neighs/atom = 1.486 Neighbor list builds = 25 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 273.107150152665, Press = 102.105829631957 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.837 | 5.837 | 5.837 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 24000 141.78135 141.78135 0.16060466 0.16060466 273.97493 273.97493 11824934 11824934 12.823903 12.823903 25000 142.23926 142.23926 0.10794145 0.10794145 274.96268 274.96268 13942411 13942411 10.908951 10.908951 Loop time of 1.22258 on 1 procs for 1000 steps with 4000 atoms Performance: 70.670 ns/day, 0.340 hours/ns, 817.944 timesteps/s 45.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.85843 | 0.85843 | 0.85843 | 0.0 | 70.21 Neigh | 0.037368 | 0.037368 | 0.037368 | 0.0 | 3.06 Comm | 0.051873 | 0.051873 | 0.051873 | 0.0 | 4.24 Output | 3.1948e-05 | 3.1948e-05 | 3.1948e-05 | 0.0 | 0.00 Modify | 0.26187 | 0.26187 | 0.26187 | 0.0 | 21.42 Other | | 0.013 | | | 1.06 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 1154 ave 1154 max 1154 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 4974 ave 4974 max 4974 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 4974 Ave neighs/atom = 1.2435 Neighbor list builds = 26 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 273.112468566505, Press = 97.6116067957566 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.928 | 5.928 | 5.928 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 25000 142.23926 142.23926 0.10794145 0.10794145 274.96268 274.96268 13942411 13942411 10.908951 10.908951 26000 141.58449 141.58449 0.11956417 0.11956417 273.67348 273.67348 16435356 16435356 9.2104123 9.2104123 Loop time of 1.12252 on 1 procs for 1000 steps with 4000 atoms Performance: 76.970 ns/day, 0.312 hours/ns, 890.853 timesteps/s 48.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.66552 | 0.66552 | 0.66552 | 0.0 | 59.29 Neigh | 0.058542 | 0.058542 | 0.058542 | 0.0 | 5.22 Comm | 0.011438 | 0.011438 | 0.011438 | 0.0 | 1.02 Output | 3.314e-05 | 3.314e-05 | 3.314e-05 | 0.0 | 0.00 Modify | 0.3339 | 0.3339 | 0.3339 | 0.0 | 29.75 Other | | 0.05309 | | | 4.73 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 1074 ave 1074 max 1074 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 4136 ave 4136 max 4136 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 4136 Ave neighs/atom = 1.034 Neighbor list builds = 28 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 273.152292956651, Press = 93.4600474371689 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 6.03 | 6.03 | 6.03 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 26000 141.58449 141.58449 0.11956417 0.11956417 273.67348 273.67348 16435356 16435356 9.2104123 9.2104123 27000 143.41409 143.41409 0.039633681 0.039633681 277.3676 277.3676 19355629 19355629 7.9186286 7.9186286 Loop time of 1.23905 on 1 procs for 1000 steps with 4000 atoms Performance: 69.731 ns/day, 0.344 hours/ns, 807.070 timesteps/s 41.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.73447 | 0.73447 | 0.73447 | 0.0 | 59.28 Neigh | 0.059051 | 0.059051 | 0.059051 | 0.0 | 4.77 Comm | 0.010956 | 0.010956 | 0.010956 | 0.0 | 0.88 Output | 2.6941e-05 | 2.6941e-05 | 2.6941e-05 | 0.0 | 0.00 Modify | 0.40193 | 0.40193 | 0.40193 | 0.0 | 32.44 Other | | 0.03262 | | | 2.63 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 1034 ave 1034 max 1034 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 3496 ave 3496 max 3496 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 3496 Ave neighs/atom = 0.874 Neighbor list builds = 29 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 273.140009832998, Press = 89.6140795230125 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 6.104 | 6.104 | 6.104 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 27000 143.41409 143.41409 0.039633681 0.039633681 277.3676 277.3676 19355629 19355629 7.9186286 7.9186286 28000 141.28952 141.28952 0.02516283 0.02516283 273.28548 273.28548 22782029 22782029 6.626978 6.626978 Loop time of 1.14418 on 1 procs for 1000 steps with 4000 atoms Performance: 75.513 ns/day, 0.318 hours/ns, 873.988 timesteps/s 43.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.64397 | 0.64397 | 0.64397 | 0.0 | 56.28 Neigh | 0.082572 | 0.082572 | 0.082572 | 0.0 | 7.22 Comm | 0.030818 | 0.030818 | 0.030818 | 0.0 | 2.69 Output | 3.314e-05 | 3.314e-05 | 3.314e-05 | 0.0 | 0.00 Modify | 0.35408 | 0.35408 | 0.35408 | 0.0 | 30.95 Other | | 0.03271 | | | 2.86 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 945 ave 945 max 945 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 2952 ave 2952 max 2952 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 2952 Ave neighs/atom = 0.738 Neighbor list builds = 30 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 273.110602584199, Press = 86.0452847756647 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 6.226 | 6.226 | 6.226 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 28000 141.28952 141.28952 0.02516283 0.02516283 273.28548 273.28548 22782029 22782029 6.626978 6.626978 29000 141.7604 141.7604 0.0760603 0.0760603 274.09796 274.09796 26810326 26810326 5.6524169 5.6524169 Loop time of 1.21171 on 1 procs for 1000 steps with 4000 atoms Performance: 71.304 ns/day, 0.337 hours/ns, 825.280 timesteps/s 40.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.65994 | 0.65994 | 0.65994 | 0.0 | 54.46 Neigh | 0.10398 | 0.10398 | 0.10398 | 0.0 | 8.58 Comm | 0.029795 | 0.029795 | 0.029795 | 0.0 | 2.46 Output | 2.718e-05 | 2.718e-05 | 2.718e-05 | 0.0 | 0.00 Modify | 0.40508 | 0.40508 | 0.40508 | 0.0 | 33.43 Other | | 0.01288 | | | 1.06 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 888 ave 888 max 888 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 2492 ave 2492 max 2492 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 2492 Ave neighs/atom = 0.623 Neighbor list builds = 31 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 273.114777357015, Press = 82.7286619534139 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 6.36 | 6.36 | 6.36 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 29000 141.7604 141.7604 0.0760603 0.0760603 274.09796 274.09796 26810326 26810326 5.6524169 5.6524169 30000 139.99426 139.99426 0.066238106 0.066238106 270.70026 270.70026 31541613 31541613 4.7432186 4.7432186 Loop time of 1.36252 on 1 procs for 1000 steps with 4000 atoms Performance: 63.412 ns/day, 0.378 hours/ns, 733.935 timesteps/s 34.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.64864 | 0.64864 | 0.64864 | 0.0 | 47.61 Neigh | 0.16622 | 0.16622 | 0.16622 | 0.0 | 12.20 Comm | 0.029911 | 0.029911 | 0.029911 | 0.0 | 2.20 Output | 3.2902e-05 | 3.2902e-05 | 3.2902e-05 | 0.0 | 0.00 Modify | 0.45443 | 0.45443 | 0.45443 | 0.0 | 33.35 Other | | 0.06329 | | | 4.64 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 821 ave 821 max 821 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 2122 ave 2122 max 2122 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 2122 Ave neighs/atom = 0.5305 Neighbor list builds = 32 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 273.129241245064, Press = 79.6398594658373 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 6.559 | 6.559 | 6.559 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 30000 139.99426 139.99426 0.066238106 0.066238106 270.70026 270.70026 31541613 31541613 4.7432186 4.7432186 31000 137.65602 137.65602 0.042410775 0.042410775 266.22285 266.22285 37069536 37069536 3.9680442 3.9680442 Loop time of 1.03851 on 1 procs for 1000 steps with 4000 atoms Performance: 83.197 ns/day, 0.288 hours/ns, 962.923 timesteps/s 44.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.49037 | 0.49037 | 0.49037 | 0.0 | 47.22 Neigh | 0.048281 | 0.048281 | 0.048281 | 0.0 | 4.65 Comm | 0.0097497 | 0.0097497 | 0.0097497 | 0.0 | 0.94 Output | 3.1948e-05 | 3.1948e-05 | 3.1948e-05 | 0.0 | 0.00 Modify | 0.45744 | 0.45744 | 0.45744 | 0.0 | 44.05 Other | | 0.03264 | | | 3.14 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 764 ave 764 max 764 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 1838 ave 1838 max 1838 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1838 Ave neighs/atom = 0.4595 Neighbor list builds = 33 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 273.082123542573, Press = 76.7569665694017 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 6.725 | 6.725 | 6.725 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 31000 137.65602 137.65602 0.042410775 0.042410775 266.22285 266.22285 37069536 37069536 3.9680442 3.9680442 32000 141.26824 141.26824 0.074868859 0.074868859 273.14815 273.14815 43536074 43536074 3.4675911 3.4675911 Loop time of 1.12439 on 1 procs for 1000 steps with 4000 atoms Performance: 76.842 ns/day, 0.312 hours/ns, 889.374 timesteps/s 40.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.60174 | 0.60174 | 0.60174 | 0.0 | 53.52 Neigh | 0.11222 | 0.11222 | 0.11222 | 0.0 | 9.98 Comm | 0.039491 | 0.039491 | 0.039491 | 0.0 | 3.51 Output | 3.1948e-05 | 3.1948e-05 | 3.1948e-05 | 0.0 | 0.00 Modify | 0.34572 | 0.34572 | 0.34572 | 0.0 | 30.75 Other | | 0.02518 | | | 2.24 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 713 ave 713 max 713 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 1586 ave 1586 max 1586 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1586 Ave neighs/atom = 0.3965 Neighbor list builds = 35 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 273.029278252417, Press = 74.0625645139342 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 6.969 | 6.969 | 6.969 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 32000 141.26824 141.26824 0.074868859 0.074868859 273.14815 273.14815 43536074 43536074 3.4675911 3.4675911 33000 141.42062 141.42062 0.015495835 0.015495835 273.5578 273.5578 51144889 51144889 2.9540836 2.9540836 Loop time of 0.981441 on 1 procs for 1000 steps with 4000 atoms Performance: 88.034 ns/day, 0.273 hours/ns, 1018.910 timesteps/s 44.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.39596 | 0.39596 | 0.39596 | 0.0 | 40.34 Neigh | 0.14509 | 0.14509 | 0.14509 | 0.0 | 14.78 Comm | 0.0086112 | 0.0086112 | 0.0086112 | 0.0 | 0.88 Output | 3.2902e-05 | 3.2902e-05 | 3.2902e-05 | 0.0 | 0.00 Modify | 0.4195 | 0.4195 | 0.4195 | 0.0 | 42.74 Other | | 0.01224 | | | 1.25 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 668 ave 668 max 668 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 1328 ave 1328 max 1328 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1328 Ave neighs/atom = 0.332 Neighbor list builds = 37 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 273.019594034541, Press = 71.5406233758073 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 7.241 | 7.241 | 7.241 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 33000 141.42062 141.42062 0.015495835 0.015495835 273.5578 273.5578 51144889 51144889 2.9540836 2.9540836 34000 142.32189 142.32189 0.018855648 0.018855648 275.29486 275.29486 60070304 60070304 2.5313342 2.5313342 Loop time of 0.898138 on 1 procs for 1000 steps with 4000 atoms Performance: 96.199 ns/day, 0.249 hours/ns, 1113.415 timesteps/s 49.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.34192 | 0.34192 | 0.34192 | 0.0 | 38.07 Neigh | 0.10312 | 0.10312 | 0.10312 | 0.0 | 11.48 Comm | 0.0090039 | 0.0090039 | 0.0090039 | 0.0 | 1.00 Output | 2.5988e-05 | 2.5988e-05 | 2.5988e-05 | 0.0 | 0.00 Modify | 0.43196 | 0.43196 | 0.43196 | 0.0 | 48.10 Other | | 0.01211 | | | 1.35 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 631 ave 631 max 631 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 1176 ave 1176 max 1176 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1176 Ave neighs/atom = 0.294 Neighbor list builds = 39 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 273.032472141972, Press = 69.1758713667985 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 7.541 | 7.541 | 7.541 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 34000 142.32189 142.32189 0.018855648 0.018855648 275.29486 275.29486 60070304 60070304 2.5313342 2.5313342 35000 140.34133 140.34133 0.016808762 0.016808762 271.4673 271.4673 70521652 70521652 2.1260606 2.1260606 Loop time of 0.875058 on 1 procs for 1000 steps with 4000 atoms Performance: 98.736 ns/day, 0.243 hours/ns, 1142.781 timesteps/s 49.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.34588 | 0.34588 | 0.34588 | 0.0 | 39.53 Neigh | 0.17541 | 0.17541 | 0.17541 | 0.0 | 20.05 Comm | 0.008513 | 0.008513 | 0.008513 | 0.0 | 0.97 Output | 3.4094e-05 | 3.4094e-05 | 3.4094e-05 | 0.0 | 0.00 Modify | 0.33355 | 0.33355 | 0.33355 | 0.0 | 38.12 Other | | 0.01168 | | | 1.33 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 601 ave 601 max 601 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 906 ave 906 max 906 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 906 Ave neighs/atom = 0.2265 Neighbor list builds = 40 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 273.035131097733, Press = 66.9547237984319 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 7.872 | 7.872 | 7.872 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 35000 140.34133 140.34133 0.016808762 0.016808762 271.4673 271.4673 70521652 70521652 2.1260606 2.1260606 36000 141.95038 141.95038 0.011728626 0.011728626 274.58994 274.58994 82752449 82752449 1.8324587 1.8324587 Loop time of 0.888342 on 1 procs for 1000 steps with 4000 atoms Performance: 97.260 ns/day, 0.247 hours/ns, 1125.693 timesteps/s 50.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.43239 | 0.43239 | 0.43239 | 0.0 | 48.67 Neigh | 0.15696 | 0.15696 | 0.15696 | 0.0 | 17.67 Comm | 0.0087447 | 0.0087447 | 0.0087447 | 0.0 | 0.98 Output | 3.8147e-05 | 3.8147e-05 | 3.8147e-05 | 0.0 | 0.00 Modify | 0.27795 | 0.27795 | 0.27795 | 0.0 | 31.29 Other | | 0.01226 | | | 1.38 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 559 ave 559 max 559 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 762 ave 762 max 762 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 762 Ave neighs/atom = 0.1905 Neighbor list builds = 42 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 273.032707752169, Press = 64.8653306077629 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 8.234 | 8.234 | 8.234 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 36000 141.95038 141.95038 0.011728626 0.011728626 274.58994 274.58994 82752449 82752449 1.8324587 1.8324587 37000 145.71794 145.71794 0.040875711 0.040875711 281.82216 281.82216 97130867 97130867 1.6029196 1.6029196 Loop time of 1.00638 on 1 procs for 1000 steps with 4000 atoms Performance: 85.852 ns/day, 0.280 hours/ns, 993.661 timesteps/s 43.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.41961 | 0.41961 | 0.41961 | 0.0 | 41.70 Neigh | 0.12317 | 0.12317 | 0.12317 | 0.0 | 12.24 Comm | 0.028272 | 0.028272 | 0.028272 | 0.0 | 2.81 Output | 3.5048e-05 | 3.5048e-05 | 3.5048e-05 | 0.0 | 0.00 Modify | 0.40382 | 0.40382 | 0.40382 | 0.0 | 40.13 Other | | 0.03148 | | | 3.13 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 531 ave 531 max 531 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 702 ave 702 max 702 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 702 Ave neighs/atom = 0.1755 Neighbor list builds = 44 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 273.081183392268, Press = 62.8973354971981 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 8.735 | 8.735 | 8.735 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 37000 145.71794 145.71794 0.040875711 0.040875711 281.82216 281.82216 97130867 97130867 1.6029196 1.6029196 38000 136.88527 136.88527 0.08900111 0.08900111 264.64165 264.64165 1.1392828e+08 1.1392828e+08 1.2836082 1.2836082 Loop time of 0.890644 on 1 procs for 1000 steps with 4000 atoms Performance: 97.008 ns/day, 0.247 hours/ns, 1122.783 timesteps/s 50.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.42077 | 0.42077 | 0.42077 | 0.0 | 47.24 Neigh | 0.1307 | 0.1307 | 0.1307 | 0.0 | 14.68 Comm | 0.0083246 | 0.0083246 | 0.0083246 | 0.0 | 0.93 Output | 2.5988e-05 | 2.5988e-05 | 2.5988e-05 | 0.0 | 0.00 Modify | 0.29937 | 0.29937 | 0.29937 | 0.0 | 33.61 Other | | 0.03145 | | | 3.53 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 526 ave 526 max 526 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 602 ave 602 max 602 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 602 Ave neighs/atom = 0.1505 Neighbor list builds = 46 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 273.08167749841, Press = 61.0404580266087 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 9.29 | 9.29 | 9.29 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 38000 136.88527 136.88527 0.08900111 0.08900111 264.64165 264.64165 1.1392828e+08 1.1392828e+08 1.2836082 1.2836082 39000 140.53731 140.53731 0.0031678123 0.0031678123 271.87282 271.87282 1.3347709e+08 1.3347709e+08 1.124684 1.124684 Loop time of 0.898264 on 1 procs for 1000 steps with 4000 atoms Performance: 96.186 ns/day, 0.250 hours/ns, 1113.259 timesteps/s 49.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.35634 | 0.35634 | 0.35634 | 0.0 | 39.67 Neigh | 0.16567 | 0.16567 | 0.16567 | 0.0 | 18.44 Comm | 0.0083971 | 0.0083971 | 0.0083971 | 0.0 | 0.93 Output | 3.1948e-05 | 3.1948e-05 | 3.1948e-05 | 0.0 | 0.00 Modify | 0.31621 | 0.31621 | 0.31621 | 0.0 | 35.20 Other | | 0.05161 | | | 5.75 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 508 ave 508 max 508 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 520 ave 520 max 520 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 520 Ave neighs/atom = 0.13 Neighbor list builds = 48 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 273.045821682441, Press = 59.2861363736329 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 9.903 | 9.903 | 9.903 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 39000 140.53731 140.53731 0.0031678123 0.0031678123 271.87282 271.87282 1.3347709e+08 1.3347709e+08 1.124684 1.124684 40000 141.80958 141.80958 0.0041618007 0.0041618007 274.3322 274.3322 1.5643572e+08 1.5643572e+08 0.96832079 0.96832079 Loop time of 1.1536 on 1 procs for 1000 steps with 4000 atoms Performance: 74.896 ns/day, 0.320 hours/ns, 866.848 timesteps/s 39.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.39977 | 0.39977 | 0.39977 | 0.0 | 34.65 Neigh | 0.37639 | 0.37639 | 0.37639 | 0.0 | 32.63 Comm | 0.028696 | 0.028696 | 0.028696 | 0.0 | 2.49 Output | 4.3154e-05 | 4.3154e-05 | 4.3154e-05 | 0.0 | 0.00 Modify | 0.3369 | 0.3369 | 0.3369 | 0.0 | 29.20 Other | | 0.01181 | | | 1.02 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 490 ave 490 max 490 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 426 ave 426 max 426 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 426 Ave neighs/atom = 0.1065 Neighbor list builds = 50 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" jump SELF unstable print "ERROR: System volume ${V_metal} A^3 has become larger than ${V0_metal_times1000} A^3. Aborting calculation." ERROR: System volume 156435718.975268 A^3 has become larger than 145722516.377902 A^3. Aborting calculation. Total wall time: 0:02:47