# 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 ${neigh_skin} bin neighbor 2 bin # create a supercell with cubic lattice (fcc, bcc, sc, or diamond) # using 10*10*10 conventional (orthogonal) unit cells variable latticeconst_converted equal 3.8900000274181403*${_u_distance} variable latticeconst_converted equal 3.8900000274181403*1 lattice fcc ${latticeconst_converted} lattice fcc 3.89000002741814 Lattice spacing in x,y,z = 3.89 3.89 3.89 region simbox block 0 10 0 10 0 10 units lattice create_box 1 simbox Created orthogonal box = (0 0 0) to (38.9 38.9 38.9) 1 by 1 by 1 MPI processor grid create_atoms 1 box Created 4000 atoms create_atoms CPU = 0.000448942 secs variable mass_converted equal 106.42*${_u_mass} variable mass_converted equal 106.42*1 # specify which KIM Model to use pair_style kim EAM_Dynamo_FoilesBaskesDaw_1986Universal3_Pd__MO_786012902615_000 pair_coeff * * Pd mass 1 ${mass_converted} mass 1 106.42 # initial volume variable v equal vol # assign formula variable V0 equal ${v} # evaluate initial value variable V0 equal 58863.8702446821 variable V0_metal equal ${V0}/(${_u_distance}*${_u_distance}*${_u_distance}) variable V0_metal equal 58863.8702446821/(${_u_distance}*${_u_distance}*${_u_distance}) variable V0_metal equal 58863.8702446821/(1*${_u_distance}*${_u_distance}) variable V0_metal equal 58863.8702446821/(1*1*${_u_distance}) variable V0_metal equal 58863.8702446821/(1*1*1) variable V0_metal_times1000 equal ${V0_metal}*1000 variable V0_metal_times1000 equal 58863.8702446821*1000 print "Initial system volume: ${V0_metal} Angstroms^3" Initial system volume: 58863.8702446821 Angstroms^3 # set the time step to 0.001 picoseconds variable timestep_converted equal 0.001*${_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) = 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 -15467.791 -15467.791 -15640 -15640 333.15 333.15 58863.87 58863.87 3124.7671 3124.7671 1000 -15276.487 -15276.487 -15454.51 -15454.51 344.39701 344.39701 59574.666 59574.666 -1474.6279 -1474.6279 Loop time of 12.5376 on 1 procs for 1000 steps with 4000 atoms Performance: 6.891 ns/day, 3.483 hours/ns, 79.760 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 | 12.135 | 12.135 | 12.135 | 0.0 | 96.78 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.060033 | 0.060033 | 0.060033 | 0.0 | 0.48 Output | 4.4823e-05 | 4.4823e-05 | 4.4823e-05 | 0.0 | 0.00 Modify | 0.30334 | 0.30334 | 0.30334 | 0.0 | 2.42 Other | | 0.0397 | | | 0.32 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: 536000 ave 536000 max 536000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 536000 Ave neighs/atom = 134 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 0, Press = 0 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.369 | 5.369 | 5.369 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 1000 -15276.487 -15276.487 -15454.51 -15454.51 344.39701 344.39701 59574.666 59574.666 -1474.6279 -1474.6279 2000 -15294.288 -15294.288 -15468.631 -15468.631 337.27941 337.27941 59551.897 59551.897 -2204.3928 -2204.3928 Loop time of 15.145 on 1 procs for 1000 steps with 4000 atoms Performance: 5.705 ns/day, 4.207 hours/ns, 66.029 timesteps/s 55.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 14.748 | 14.748 | 14.748 | 0.0 | 97.38 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.080148 | 0.080148 | 0.080148 | 0.0 | 0.53 Output | 4.6015e-05 | 4.6015e-05 | 4.6015e-05 | 0.0 | 0.00 Modify | 0.27718 | 0.27718 | 0.27718 | 0.0 | 1.83 Other | | 0.03985 | | | 0.26 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 434208 ave 434208 max 434208 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 434208 Ave neighs/atom = 108.552 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 0, Press = 0 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.369 | 5.369 | 5.369 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 2000 -15294.288 -15294.288 -15468.631 -15468.631 337.27941 337.27941 59551.897 59551.897 -2204.3928 -2204.3928 3000 -15284.926 -15284.926 -15461.415 -15461.415 341.42914 341.42914 59523.063 59523.063 -449.37739 -449.37739 Loop time of 12.7417 on 1 procs for 1000 steps with 4000 atoms Performance: 6.781 ns/day, 3.539 hours/ns, 78.482 timesteps/s 65.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 12.324 | 12.324 | 12.324 | 0.0 | 96.72 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.079603 | 0.079603 | 0.079603 | 0.0 | 0.62 Output | 3.6001e-05 | 3.6001e-05 | 3.6001e-05 | 0.0 | 0.00 Modify | 0.31798 | 0.31798 | 0.31798 | 0.0 | 2.50 Other | | 0.01968 | | | 0.15 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 435194 ave 435194 max 435194 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 435194 Ave neighs/atom = 108.799 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 0, Press = 0 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.369 | 5.369 | 5.369 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 3000 -15284.926 -15284.926 -15461.415 -15461.415 341.42914 341.42914 59523.063 59523.063 -449.37739 -449.37739 4000 -15291.779 -15291.779 -15466.595 -15466.595 338.19412 338.19412 59490.884 59490.884 4.5317105 4.5317105 Loop time of 14.4229 on 1 procs for 1000 steps with 4000 atoms Performance: 5.990 ns/day, 4.006 hours/ns, 69.334 timesteps/s 58.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 13.973 | 13.973 | 13.973 | 0.0 | 96.88 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.090741 | 0.090741 | 0.090741 | 0.0 | 0.63 Output | 4.1962e-05 | 4.1962e-05 | 4.1962e-05 | 0.0 | 0.00 Modify | 0.31931 | 0.31931 | 0.31931 | 0.0 | 2.21 Other | | 0.04007 | | | 0.28 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 435998 ave 435998 max 435998 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 435998 Ave neighs/atom = 108.999 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 0, Press = 0 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.369 | 5.369 | 5.369 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 4000 -15291.779 -15291.779 -15466.595 -15466.595 338.19412 338.19412 59490.884 59490.884 4.5317105 4.5317105 5000 -15286.586 -15286.586 -15459.755 -15459.755 335.00885 335.00885 59602.683 59602.683 -2929.0535 -2929.0535 Loop time of 12.5097 on 1 procs for 1000 steps with 4000 atoms Performance: 6.907 ns/day, 3.475 hours/ns, 79.938 timesteps/s 67.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 12.111 | 12.111 | 12.111 | 0.0 | 96.81 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.07995 | 0.07995 | 0.07995 | 0.0 | 0.64 Output | 3.3855e-05 | 3.3855e-05 | 3.3855e-05 | 0.0 | 0.00 Modify | 0.29864 | 0.29864 | 0.29864 | 0.0 | 2.39 Other | | 0.01993 | | | 0.16 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 437242 ave 437242 max 437242 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 437242 Ave neighs/atom = 109.311 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 341.002688487255, Press = 597.30605241686 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.369 | 5.369 | 5.369 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 5000 -15286.586 -15286.586 -15459.755 -15459.755 335.00885 335.00885 59602.683 59602.683 -2929.0535 -2929.0535 6000 -15293.1 -15293.1 -15467.011 -15467.011 336.44212 336.44212 59491.522 59491.522 -91.008692 -91.008692 Loop time of 14.353 on 1 procs for 1000 steps with 4000 atoms Performance: 6.020 ns/day, 3.987 hours/ns, 69.672 timesteps/s 58.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 14 | 14 | 14 | 0.0 | 97.54 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.079734 | 0.079734 | 0.079734 | 0.0 | 0.56 Output | 2.718e-05 | 2.718e-05 | 2.718e-05 | 0.0 | 0.00 Modify | 0.23314 | 0.23314 | 0.23314 | 0.0 | 1.62 Other | | 0.03996 | | | 0.28 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 433756 ave 433756 max 433756 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 433756 Ave neighs/atom = 108.439 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 332.920333779729, Press = 71.6731261809224 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.369 | 5.369 | 5.369 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 6000 -15293.1 -15293.1 -15467.011 -15467.011 336.44212 336.44212 59491.522 59491.522 -91.008692 -91.008692 7000 -15288.828 -15288.828 -15461.244 -15461.244 333.55001 333.55001 59483.605 59483.605 586.92173 586.92173 Loop time of 12.3308 on 1 procs for 1000 steps with 4000 atoms Performance: 7.007 ns/day, 3.425 hours/ns, 81.098 timesteps/s 69.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 12.003 | 12.003 | 12.003 | 0.0 | 97.34 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.071443 | 0.071443 | 0.071443 | 0.0 | 0.58 Output | 3.4094e-05 | 3.4094e-05 | 3.4094e-05 | 0.0 | 0.00 Modify | 0.23623 | 0.23623 | 0.23623 | 0.0 | 1.92 Other | | 0.01984 | | | 0.16 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 436742 ave 436742 max 436742 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 436742 Ave neighs/atom = 109.186 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 333.320910768181, Press = 27.5618991754589 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.369 | 5.369 | 5.369 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 7000 -15288.828 -15288.828 -15461.244 -15461.244 333.55001 333.55001 59483.605 59483.605 586.92173 586.92173 8000 -15290.916 -15290.916 -15462.529 -15462.529 331.9975 331.9975 59494.345 59494.345 169.35896 169.35896 Loop time of 11.653 on 1 procs for 1000 steps with 4000 atoms Performance: 7.414 ns/day, 3.237 hours/ns, 85.815 timesteps/s 72.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 11.32 | 11.32 | 11.32 | 0.0 | 97.15 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.060425 | 0.060425 | 0.060425 | 0.0 | 0.52 Output | 5.6028e-05 | 5.6028e-05 | 5.6028e-05 | 0.0 | 0.00 Modify | 0.21217 | 0.21217 | 0.21217 | 0.0 | 1.82 Other | | 0.0599 | | | 0.51 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 436918 ave 436918 max 436918 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 436918 Ave neighs/atom = 109.23 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 333.171199330201, Press = 16.5567663050949 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.369 | 5.369 | 5.369 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 8000 -15290.916 -15290.916 -15462.529 -15462.529 331.9975 331.9975 59494.345 59494.345 169.35896 169.35896 9000 -15289.27 -15289.27 -15458.222 -15458.222 326.8498 326.8498 59535.898 59535.898 -692.61868 -692.61868 Loop time of 14.0341 on 1 procs for 1000 steps with 4000 atoms Performance: 6.156 ns/day, 3.898 hours/ns, 71.255 timesteps/s 60.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 13.669 | 13.669 | 13.669 | 0.0 | 97.40 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.060965 | 0.060965 | 0.060965 | 0.0 | 0.43 Output | 3.3855e-05 | 3.3855e-05 | 3.3855e-05 | 0.0 | 0.00 Modify | 0.28439 | 0.28439 | 0.28439 | 0.0 | 2.03 Other | | 0.02006 | | | 0.14 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 436474 ave 436474 max 436474 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 436474 Ave neighs/atom = 109.118 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 333.436677000435, Press = 6.82593078369764 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.369 | 5.369 | 5.369 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 9000 -15289.27 -15289.27 -15458.222 -15458.222 326.8498 326.8498 59535.898 59535.898 -692.61868 -692.61868 10000 -15293.406 -15293.406 -15463.862 -15463.862 329.7591 329.7591 59564.89 59564.89 -2143.2562 -2143.2562 Loop time of 14.7422 on 1 procs for 1000 steps with 4000 atoms Performance: 5.861 ns/day, 4.095 hours/ns, 67.833 timesteps/s 57.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 14.36 | 14.36 | 14.36 | 0.0 | 97.41 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.059857 | 0.059857 | 0.059857 | 0.0 | 0.41 Output | 5.4121e-05 | 5.4121e-05 | 5.4121e-05 | 0.0 | 0.00 Modify | 0.30223 | 0.30223 | 0.30223 | 0.0 | 2.05 Other | | 0.0197 | | | 0.13 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 435500 ave 435500 max 435500 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 435500 Ave neighs/atom = 108.875 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 333.566192943868, Press = 14.382476531885 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.369 | 5.369 | 5.369 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 10000 -15293.406 -15293.406 -15463.862 -15463.862 329.7591 329.7591 59564.89 59564.89 -2143.2562 -2143.2562 11000 -15285.956 -15285.956 -15460.86 -15460.86 338.36341 338.36341 59478.811 59478.811 921.55266 921.55266 Loop time of 17.9893 on 1 procs for 1000 steps with 4000 atoms Performance: 4.803 ns/day, 4.997 hours/ns, 55.589 timesteps/s 47.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 17.504 | 17.504 | 17.504 | 0.0 | 97.30 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.16005 | 0.16005 | 0.16005 | 0.0 | 0.89 Output | 2.718e-05 | 2.718e-05 | 2.718e-05 | 0.0 | 0.00 Modify | 0.30483 | 0.30483 | 0.30483 | 0.0 | 1.69 Other | | 0.01999 | | | 0.11 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 434774 ave 434774 max 434774 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 434774 Ave neighs/atom = 108.694 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 333.589946678087, Press = 18.930774995636 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.369 | 5.369 | 5.369 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 11000 -15285.956 -15285.956 -15460.86 -15460.86 338.36341 338.36341 59478.811 59478.811 921.55266 921.55266 12000 -15286.667 -15286.667 -15462.45 -15462.45 340.06537 340.06537 59498.96 59498.96 69.197701 69.197701 Loop time of 19.2482 on 1 procs for 1000 steps with 4000 atoms Performance: 4.489 ns/day, 5.347 hours/ns, 51.953 timesteps/s 44.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 18.689 | 18.689 | 18.689 | 0.0 | 97.10 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.12009 | 0.12009 | 0.12009 | 0.0 | 0.62 Output | 3.5048e-05 | 3.5048e-05 | 3.5048e-05 | 0.0 | 0.00 Modify | 0.41893 | 0.41893 | 0.41893 | 0.0 | 2.18 Other | | 0.02009 | | | 0.10 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 437152 ave 437152 max 437152 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 437152 Ave neighs/atom = 109.288 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 333.880603888667, Press = 5.83666612171009 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.369 | 5.369 | 5.369 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 12000 -15286.667 -15286.667 -15462.45 -15462.45 340.06537 340.06537 59498.96 59498.96 69.197701 69.197701 13000 -15291.709 -15291.709 -15464.613 -15464.613 334.49424 334.49424 59529.724 59529.724 -1157.9026 -1157.9026 Loop time of 20.6223 on 1 procs for 1000 steps with 4000 atoms Performance: 4.190 ns/day, 5.728 hours/ns, 48.491 timesteps/s 41.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 20.076 | 20.076 | 20.076 | 0.0 | 97.35 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.15983 | 0.15983 | 0.15983 | 0.0 | 0.78 Output | 3.314e-05 | 3.314e-05 | 3.314e-05 | 0.0 | 0.00 Modify | 0.34607 | 0.34607 | 0.34607 | 0.0 | 1.68 Other | | 0.04022 | | | 0.20 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 436544 ave 436544 max 436544 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 436544 Ave neighs/atom = 109.136 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 333.93057969883, Press = 4.07760209155685 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.369 | 5.369 | 5.369 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 13000 -15291.709 -15291.709 -15464.613 -15464.613 334.49424 334.49424 59529.724 59529.724 -1157.9026 -1157.9026 14000 -15295.155 -15295.155 -15465.265 -15465.265 329.08823 329.08823 59535.365 59535.365 -1417.3598 -1417.3598 Loop time of 22.1435 on 1 procs for 1000 steps with 4000 atoms Performance: 3.902 ns/day, 6.151 hours/ns, 45.160 timesteps/s 41.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 21.428 | 21.428 | 21.428 | 0.0 | 96.77 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.085036 | 0.085036 | 0.085036 | 0.0 | 0.38 Output | 2.6941e-05 | 2.6941e-05 | 2.6941e-05 | 0.0 | 0.00 Modify | 0.50925 | 0.50925 | 0.50925 | 0.0 | 2.30 Other | | 0.1214 | | | 0.55 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 435832 ave 435832 max 435832 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 435832 Ave neighs/atom = 108.958 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 333.919784909121, Press = 4.6143781280949 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.369 | 5.369 | 5.369 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 14000 -15295.155 -15295.155 -15465.265 -15465.265 329.08823 329.08823 59535.365 59535.365 -1417.3598 -1417.3598 15000 -15288.685 -15288.685 -15462.852 -15462.852 336.93746 336.93746 59527.504 59527.504 -862.35367 -862.35367 Loop time of 20.8215 on 1 procs for 1000 steps with 4000 atoms Performance: 4.150 ns/day, 5.784 hours/ns, 48.027 timesteps/s 41.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 20.221 | 20.221 | 20.221 | 0.0 | 97.11 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.091267 | 0.091267 | 0.091267 | 0.0 | 0.44 Output | 3.4094e-05 | 3.4094e-05 | 3.4094e-05 | 0.0 | 0.00 Modify | 0.44901 | 0.44901 | 0.44901 | 0.0 | 2.16 Other | | 0.06046 | | | 0.29 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 435348 ave 435348 max 435348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 435348 Ave neighs/atom = 108.837 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 333.763161057898, Press = 4.16620588990378 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.369 | 5.369 | 5.369 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 15000 -15288.685 -15288.685 -15462.852 -15462.852 336.93746 336.93746 59527.504 59527.504 -862.35367 -862.35367 16000 -15295.711 -15295.711 -15466.269 -15466.269 329.95615 329.95615 59560.669 59560.669 -2353.6757 -2353.6757 Loop time of 19.4328 on 1 procs for 1000 steps with 4000 atoms Performance: 4.446 ns/day, 5.398 hours/ns, 51.459 timesteps/s 43.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 18.841 | 18.841 | 18.841 | 0.0 | 96.95 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.079962 | 0.079962 | 0.079962 | 0.0 | 0.41 Output | 3.4094e-05 | 3.4094e-05 | 3.4094e-05 | 0.0 | 0.00 Modify | 0.47135 | 0.47135 | 0.47135 | 0.0 | 2.43 Other | | 0.0405 | | | 0.21 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 435728 ave 435728 max 435728 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 435728 Ave neighs/atom = 108.932 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 333.661857141196, Press = 3.11453358353882 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.369 | 5.369 | 5.369 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 16000 -15295.711 -15295.711 -15466.269 -15466.269 329.95615 329.95615 59560.669 59560.669 -2353.6757 -2353.6757 17000 -15289.779 -15289.779 -15460.305 -15460.305 329.89441 329.89441 59527.93 59527.93 -663.67029 -663.67029 Loop time of 20.3015 on 1 procs for 1000 steps with 4000 atoms Performance: 4.256 ns/day, 5.639 hours/ns, 49.257 timesteps/s 42.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 19.794 | 19.794 | 19.794 | 0.0 | 97.50 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.10395 | 0.10395 | 0.10395 | 0.0 | 0.51 Output | 3.4094e-05 | 3.4094e-05 | 3.4094e-05 | 0.0 | 0.00 Modify | 0.36321 | 0.36321 | 0.36321 | 0.0 | 1.79 Other | | 0.04029 | | | 0.20 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 434842 ave 434842 max 434842 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 434842 Ave neighs/atom = 108.71 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 333.536598294616, Press = 10.7430681815495 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.369 | 5.369 | 5.369 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 17000 -15289.779 -15289.779 -15460.305 -15460.305 329.89441 329.89441 59527.93 59527.93 -663.67029 -663.67029 18000 -15292.887 -15292.887 -15463.616 -15463.616 330.28664 330.28664 59421.855 59421.855 2418.011 2418.011 Loop time of 19.9558 on 1 procs for 1000 steps with 4000 atoms Performance: 4.330 ns/day, 5.543 hours/ns, 50.111 timesteps/s 42.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 19.531 | 19.531 | 19.531 | 0.0 | 97.87 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.07979 | 0.07979 | 0.07979 | 0.0 | 0.40 Output | 3.2902e-05 | 3.2902e-05 | 3.2902e-05 | 0.0 | 0.00 Modify | 0.28483 | 0.28483 | 0.28483 | 0.0 | 1.43 Other | | 0.0598 | | | 0.30 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 435968 ave 435968 max 435968 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 435968 Ave neighs/atom = 108.992 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 333.578462442539, Press = 5.62701850813861 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.369 | 5.369 | 5.369 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 18000 -15292.887 -15292.887 -15463.616 -15463.616 330.28664 330.28664 59421.855 59421.855 2418.011 2418.011 19000 -15287.49 -15287.49 -15459.997 -15459.997 333.72679 333.72679 59498.97 59498.97 336.53538 336.53538 Loop time of 19.7001 on 1 procs for 1000 steps with 4000 atoms Performance: 4.386 ns/day, 5.472 hours/ns, 50.761 timesteps/s 43.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 19.193 | 19.193 | 19.193 | 0.0 | 97.43 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.080572 | 0.080572 | 0.080572 | 0.0 | 0.41 Output | 3.5048e-05 | 3.5048e-05 | 3.5048e-05 | 0.0 | 0.00 Modify | 0.36621 | 0.36621 | 0.36621 | 0.0 | 1.86 Other | | 0.06018 | | | 0.31 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 438526 ave 438526 max 438526 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 438526 Ave neighs/atom = 109.632 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 333.429198925071, Press = 3.26426435907595 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.369 | 5.369 | 5.369 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 19000 -15287.49 -15287.49 -15459.997 -15459.997 333.72679 333.72679 59498.97 59498.97 336.53538 336.53538 20000 -15298.568 -15298.568 -15466.076 -15466.076 324.05409 324.05409 59474.674 59474.674 480.40602 480.40602 Loop time of 19.6191 on 1 procs for 1000 steps with 4000 atoms Performance: 4.404 ns/day, 5.450 hours/ns, 50.971 timesteps/s 43.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 19.068 | 19.068 | 19.068 | 0.0 | 97.19 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.039743 | 0.039743 | 0.039743 | 0.0 | 0.20 Output | 3.5048e-05 | 3.5048e-05 | 3.5048e-05 | 0.0 | 0.00 Modify | 0.46114 | 0.46114 | 0.46114 | 0.0 | 2.35 Other | | 0.05058 | | | 0.26 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 436688 ave 436688 max 436688 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 436688 Ave neighs/atom = 109.172 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 333.338106944168, Press = 3.11661975661312 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.369 | 5.369 | 5.369 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 20000 -15298.568 -15298.568 -15466.076 -15466.076 324.05409 324.05409 59474.674 59474.674 480.40602 480.40602 21000 -15288.02 -15288.02 -15461.601 -15461.601 335.80468 335.80468 59540.527 59540.527 -1158.5605 -1158.5605 Loop time of 18.3663 on 1 procs for 1000 steps with 4000 atoms Performance: 4.704 ns/day, 5.102 hours/ns, 54.448 timesteps/s 46.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 17.887 | 17.887 | 17.887 | 0.0 | 97.39 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.059912 | 0.059912 | 0.059912 | 0.0 | 0.33 Output | 3.4094e-05 | 3.4094e-05 | 3.4094e-05 | 0.0 | 0.00 Modify | 0.35946 | 0.35946 | 0.35946 | 0.0 | 1.96 Other | | 0.05988 | | | 0.33 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 437322 ave 437322 max 437322 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 437322 Ave neighs/atom = 109.331 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 333.29092730932, Press = 5.64746112551422 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.369 | 5.369 | 5.369 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 21000 -15288.02 -15288.02 -15461.601 -15461.601 335.80468 335.80468 59540.527 59540.527 -1158.5605 -1158.5605 22000 -15293.255 -15293.255 -15463.899 -15463.899 330.12224 330.12224 59468.866 59468.866 817.7892 817.7892 Loop time of 19.0137 on 1 procs for 1000 steps with 4000 atoms Performance: 4.544 ns/day, 5.282 hours/ns, 52.594 timesteps/s 44.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 18.58 | 18.58 | 18.58 | 0.0 | 97.72 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.099614 | 0.099614 | 0.099614 | 0.0 | 0.52 Output | 2.8133e-05 | 2.8133e-05 | 2.8133e-05 | 0.0 | 0.00 Modify | 0.29404 | 0.29404 | 0.29404 | 0.0 | 1.55 Other | | 0.03977 | | | 0.21 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 435496 ave 435496 max 435496 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 435496 Ave neighs/atom = 108.874 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 333.403250428807, Press = 6.61158347940393 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.369 | 5.369 | 5.369 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 22000 -15293.255 -15293.255 -15463.899 -15463.899 330.12224 330.12224 59468.866 59468.866 817.7892 817.7892 23000 -15288.011 -15288.011 -15461.138 -15461.138 334.92593 334.92593 59493.943 59493.943 340.21042 340.21042 Loop time of 18.0689 on 1 procs for 1000 steps with 4000 atoms Performance: 4.782 ns/day, 5.019 hours/ns, 55.344 timesteps/s 47.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 17.711 | 17.711 | 17.711 | 0.0 | 98.02 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.059945 | 0.059945 | 0.059945 | 0.0 | 0.33 Output | 3.2902e-05 | 3.2902e-05 | 3.2902e-05 | 0.0 | 0.00 Modify | 0.27796 | 0.27796 | 0.27796 | 0.0 | 1.54 Other | | 0.0199 | | | 0.11 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 437284 ave 437284 max 437284 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 437284 Ave neighs/atom = 109.321 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 333.449907684206, Press = 2.46067488548146 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.369 | 5.369 | 5.369 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 23000 -15288.011 -15288.011 -15461.138 -15461.138 334.92593 334.92593 59493.943 59493.943 340.21042 340.21042 24000 -15291.88 -15291.88 -15462.601 -15462.601 330.27121 330.27121 59510.046 59510.046 -337.10759 -337.10759 Loop time of 17.3119 on 1 procs for 1000 steps with 4000 atoms Performance: 4.991 ns/day, 4.809 hours/ns, 57.764 timesteps/s 48.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 16.898 | 16.898 | 16.898 | 0.0 | 97.61 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.079756 | 0.079756 | 0.079756 | 0.0 | 0.46 Output | 3.4094e-05 | 3.4094e-05 | 3.4094e-05 | 0.0 | 0.00 Modify | 0.31378 | 0.31378 | 0.31378 | 0.0 | 1.81 Other | | 0.01984 | | | 0.11 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 436518 ave 436518 max 436518 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 436518 Ave neighs/atom = 109.129 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 333.432161370286, Press = 2.69175884689091 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.369 | 5.369 | 5.369 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 24000 -15291.88 -15291.88 -15462.601 -15462.601 330.27121 330.27121 59510.046 59510.046 -337.10759 -337.10759 25000 -15286.322 -15286.322 -15460.235 -15460.235 336.44538 336.44538 59522.631 59522.631 -435.0395 -435.0395 Loop time of 18.3224 on 1 procs for 1000 steps with 4000 atoms Performance: 4.716 ns/day, 5.090 hours/ns, 54.578 timesteps/s 46.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 17.896 | 17.896 | 17.896 | 0.0 | 97.67 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.060248 | 0.060248 | 0.060248 | 0.0 | 0.33 Output | 5.2929e-05 | 5.2929e-05 | 5.2929e-05 | 0.0 | 0.00 Modify | 0.2863 | 0.2863 | 0.2863 | 0.0 | 1.56 Other | | 0.08012 | | | 0.44 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 435950 ave 435950 max 435950 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 435950 Ave neighs/atom = 108.987 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 333.442097028194, Press = 4.22762927322544 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.369 | 5.369 | 5.369 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 25000 -15286.322 -15286.322 -15460.235 -15460.235 336.44538 336.44538 59522.631 59522.631 -435.0395 -435.0395 26000 -15295.074 -15295.074 -15463.45 -15463.45 325.73386 325.73386 59467.268 59467.268 905.09393 905.09393 Loop time of 17.9843 on 1 procs for 1000 steps with 4000 atoms Performance: 4.804 ns/day, 4.996 hours/ns, 55.604 timesteps/s 47.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 17.419 | 17.419 | 17.419 | 0.0 | 96.86 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.079993 | 0.079993 | 0.079993 | 0.0 | 0.44 Output | 2.6941e-05 | 2.6941e-05 | 2.6941e-05 | 0.0 | 0.00 Modify | 0.4655 | 0.4655 | 0.4655 | 0.0 | 2.59 Other | | 0.01997 | | | 0.11 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 436114 ave 436114 max 436114 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 436114 Ave neighs/atom = 109.028 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 333.451860620575, Press = 3.46689620738328 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.369 | 5.369 | 5.369 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 26000 -15295.074 -15295.074 -15463.45 -15463.45 325.73386 325.73386 59467.268 59467.268 905.09393 905.09393 27000 -15289.919 -15289.919 -15462.894 -15462.894 334.6323 334.6323 59487.317 59487.317 403.37878 403.37878 Loop time of 17.7162 on 1 procs for 1000 steps with 4000 atoms Performance: 4.877 ns/day, 4.921 hours/ns, 56.446 timesteps/s 48.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 17.201 | 17.201 | 17.201 | 0.0 | 97.09 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.059782 | 0.059782 | 0.059782 | 0.0 | 0.34 Output | 6.1035e-05 | 6.1035e-05 | 6.1035e-05 | 0.0 | 0.00 Modify | 0.41544 | 0.41544 | 0.41544 | 0.0 | 2.34 Other | | 0.03988 | | | 0.23 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 437384 ave 437384 max 437384 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 437384 Ave neighs/atom = 109.346 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 333.477382354413, Press = 3.4529931229785 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.369 | 5.369 | 5.369 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 27000 -15289.919 -15289.919 -15462.894 -15462.894 334.6323 334.6323 59487.317 59487.317 403.37878 403.37878 28000 -15295.601 -15295.601 -15465.936 -15465.936 329.52535 329.52535 59477.499 59477.499 318.63116 318.63116 Loop time of 16.8825 on 1 procs for 1000 steps with 4000 atoms Performance: 5.118 ns/day, 4.690 hours/ns, 59.233 timesteps/s 49.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 16.458 | 16.458 | 16.458 | 0.0 | 97.49 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.079734 | 0.079734 | 0.079734 | 0.0 | 0.47 Output | 3.4094e-05 | 3.4094e-05 | 3.4094e-05 | 0.0 | 0.00 Modify | 0.28477 | 0.28477 | 0.28477 | 0.0 | 1.69 Other | | 0.05988 | | | 0.35 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 436986 ave 436986 max 436986 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 436986 Ave neighs/atom = 109.246 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 333.519796930882, Press = 2.31969563835248 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.369 | 5.369 | 5.369 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 28000 -15295.601 -15295.601 -15465.936 -15465.936 329.52535 329.52535 59477.499 59477.499 318.63116 318.63116 29000 -15289.107 -15289.107 -15461.233 -15461.233 332.9896 332.9896 59504.127 59504.127 -34.22537 -34.22537 Loop time of 16.9057 on 1 procs for 1000 steps with 4000 atoms Performance: 5.111 ns/day, 4.696 hours/ns, 59.152 timesteps/s 49.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 16.481 | 16.481 | 16.481 | 0.0 | 97.49 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.059673 | 0.059673 | 0.059673 | 0.0 | 0.35 Output | 3.5048e-05 | 3.5048e-05 | 3.5048e-05 | 0.0 | 0.00 Modify | 0.34502 | 0.34502 | 0.34502 | 0.0 | 2.04 Other | | 0.02001 | | | 0.12 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 437106 ave 437106 max 437106 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 437106 Ave neighs/atom = 109.276 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 333.406230265669, Press = 2.73163630398176 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.369 | 5.369 | 5.369 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 29000 -15289.107 -15289.107 -15461.233 -15461.233 332.9896 332.9896 59504.127 59504.127 -34.22537 -34.22537 30000 -15292.174 -15292.174 -15460.025 -15460.025 324.71985 324.71985 59477.696 59477.696 820.96481 820.96481 Loop time of 16.9567 on 1 procs for 1000 steps with 4000 atoms Performance: 5.095 ns/day, 4.710 hours/ns, 58.974 timesteps/s 50.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 16.57 | 16.57 | 16.57 | 0.0 | 97.72 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.060072 | 0.060072 | 0.060072 | 0.0 | 0.35 Output | 3.3855e-05 | 3.3855e-05 | 3.3855e-05 | 0.0 | 0.00 Modify | 0.30663 | 0.30663 | 0.30663 | 0.0 | 1.81 Other | | 0.02001 | | | 0.12 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 436648 ave 436648 max 436648 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 436648 Ave neighs/atom = 109.162 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 333.404260625634, Press = 3.25665960267334 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.369 | 5.369 | 5.369 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 30000 -15292.174 -15292.174 -15460.025 -15460.025 324.71985 324.71985 59477.696 59477.696 820.96481 820.96481 31000 -15284.929 -15284.929 -15461.505 -15461.505 341.59695 341.59695 59495.537 59495.537 387.89209 387.89209 Loop time of 16.951 on 1 procs for 1000 steps with 4000 atoms Performance: 5.097 ns/day, 4.709 hours/ns, 58.994 timesteps/s 50.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 16.547 | 16.547 | 16.547 | 0.0 | 97.61 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.080033 | 0.080033 | 0.080033 | 0.0 | 0.47 Output | 2.6941e-05 | 2.6941e-05 | 2.6941e-05 | 0.0 | 0.00 Modify | 0.28441 | 0.28441 | 0.28441 | 0.0 | 1.68 Other | | 0.03997 | | | 0.24 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 437242 ave 437242 max 437242 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 437242 Ave neighs/atom = 109.311 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 333.38125767147, Press = 0.763261454377137 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.369 | 5.369 | 5.369 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 31000 -15284.929 -15284.929 -15461.505 -15461.505 341.59695 341.59695 59495.537 59495.537 387.89209 387.89209 32000 -15292.274 -15292.274 -15464.666 -15464.666 333.50488 333.50488 59524.144 59524.144 -931.56864 -931.56864 Loop time of 15.2277 on 1 procs for 1000 steps with 4000 atoms Performance: 5.674 ns/day, 4.230 hours/ns, 65.670 timesteps/s 55.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 14.874 | 14.874 | 14.874 | 0.0 | 97.68 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.059736 | 0.059736 | 0.059736 | 0.0 | 0.39 Output | 2.6941e-05 | 2.6941e-05 | 2.6941e-05 | 0.0 | 0.00 Modify | 0.24371 | 0.24371 | 0.24371 | 0.0 | 1.60 Other | | 0.04999 | | | 0.33 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 436838 ave 436838 max 436838 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 436838 Ave neighs/atom = 109.21 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 333.432866807946, Press = 0.549677540041115 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.369 | 5.369 | 5.369 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 32000 -15292.274 -15292.274 -15464.666 -15464.666 333.50488 333.50488 59524.144 59524.144 -931.56864 -931.56864 33000 -15287.717 -15287.717 -15462.596 -15462.596 338.3159 338.3159 59541.147 59541.147 -1315.6295 -1315.6295 Loop time of 13.8334 on 1 procs for 1000 steps with 4000 atoms Performance: 6.246 ns/day, 3.843 hours/ns, 72.289 timesteps/s 61.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 13.382 | 13.382 | 13.382 | 0.0 | 96.74 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.079939 | 0.079939 | 0.079939 | 0.0 | 0.58 Output | 3.5048e-05 | 3.5048e-05 | 3.5048e-05 | 0.0 | 0.00 Modify | 0.33166 | 0.33166 | 0.33166 | 0.0 | 2.40 Other | | 0.03993 | | | 0.29 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 435660 ave 435660 max 435660 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 435660 Ave neighs/atom = 108.915 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 333.42939120439, Press = 1.81555259547358 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.369 | 5.369 | 5.369 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 33000 -15287.717 -15287.717 -15462.596 -15462.596 338.3159 338.3159 59541.147 59541.147 -1315.6295 -1315.6295 34000 -15295.527 -15295.527 -15466.054 -15466.054 329.89653 329.89653 59506.717 59506.717 -504.54786 -504.54786 Loop time of 14.3169 on 1 procs for 1000 steps with 4000 atoms Performance: 6.035 ns/day, 3.977 hours/ns, 69.847 timesteps/s 59.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 14.013 | 14.013 | 14.013 | 0.0 | 97.88 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.059671 | 0.059671 | 0.059671 | 0.0 | 0.42 Output | 3.5048e-05 | 3.5048e-05 | 3.5048e-05 | 0.0 | 0.00 Modify | 0.20414 | 0.20414 | 0.20414 | 0.0 | 1.43 Other | | 0.03971 | | | 0.28 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 435366 ave 435366 max 435366 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 435366 Ave neighs/atom = 108.841 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 333.415581644928, Press = 1.71652018111375 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.369 | 5.369 | 5.369 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 34000 -15295.527 -15295.527 -15466.054 -15466.054 329.89653 329.89653 59506.717 59506.717 -504.54786 -504.54786 35000 -15291.509 -15291.509 -15461.911 -15461.911 329.65461 329.65461 59531.832 59531.832 -966.28205 -966.28205 Loop time of 13.595 on 1 procs for 1000 steps with 4000 atoms Performance: 6.355 ns/day, 3.776 hours/ns, 73.556 timesteps/s 61.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 13.271 | 13.271 | 13.271 | 0.0 | 97.62 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.03991 | 0.03991 | 0.03991 | 0.0 | 0.29 Output | 2.5988e-05 | 2.5988e-05 | 2.5988e-05 | 0.0 | 0.00 Modify | 0.24384 | 0.24384 | 0.24384 | 0.0 | 1.79 Other | | 0.03989 | | | 0.29 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 436248 ave 436248 max 436248 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 436248 Ave neighs/atom = 109.062 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 333.409787381905, Press = 2.16657476493337 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.369 | 5.369 | 5.369 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 35000 -15291.509 -15291.509 -15461.911 -15461.911 329.65461 329.65461 59531.832 59531.832 -966.28205 -966.28205 36000 -15293.55 -15293.55 -15465.423 -15465.423 332.50016 332.50016 59494.38 59494.38 -69.000509 -69.000509 Loop time of 15.3097 on 1 procs for 1000 steps with 4000 atoms Performance: 5.643 ns/day, 4.253 hours/ns, 65.318 timesteps/s 55.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 14.862 | 14.862 | 14.862 | 0.0 | 97.08 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.060301 | 0.060301 | 0.060301 | 0.0 | 0.39 Output | 3.4094e-05 | 3.4094e-05 | 3.4094e-05 | 0.0 | 0.00 Modify | 0.327 | 0.327 | 0.327 | 0.0 | 2.14 Other | | 0.06028 | | | 0.39 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 435996 ave 435996 max 435996 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 435996 Ave neighs/atom = 108.999 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 333.36039425298, Press = 3.27821949991669 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.369 | 5.369 | 5.369 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 36000 -15293.55 -15293.55 -15465.423 -15465.423 332.50016 332.50016 59494.38 59494.38 -69.000509 -69.000509 37000 -15289.435 -15289.435 -15465.798 -15465.798 341.18495 341.18495 59481.859 59481.859 316.04926 316.04926 Loop time of 13.9917 on 1 procs for 1000 steps with 4000 atoms Performance: 6.175 ns/day, 3.887 hours/ns, 71.471 timesteps/s 61.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 13.569 | 13.569 | 13.569 | 0.0 | 96.98 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.060634 | 0.060634 | 0.060634 | 0.0 | 0.43 Output | 3.4094e-05 | 3.4094e-05 | 3.4094e-05 | 0.0 | 0.00 Modify | 0.34148 | 0.34148 | 0.34148 | 0.0 | 2.44 Other | | 0.0205 | | | 0.15 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 436546 ave 436546 max 436546 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 436546 Ave neighs/atom = 109.136 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 333.3298064009, Press = 1.35328784835751 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.369 | 5.369 | 5.369 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 37000 -15289.435 -15289.435 -15465.798 -15465.798 341.18495 341.18495 59481.859 59481.859 316.04926 316.04926 38000 -15291.468 -15291.468 -15463.544 -15463.544 332.89313 332.89313 59520.039 59520.039 -803.75653 -803.75653 Loop time of 14.2065 on 1 procs for 1000 steps with 4000 atoms Performance: 6.082 ns/day, 3.946 hours/ns, 70.390 timesteps/s 60.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 13.781 | 13.781 | 13.781 | 0.0 | 97.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.08064 | 0.08064 | 0.08064 | 0.0 | 0.57 Output | 3.3855e-05 | 3.3855e-05 | 3.3855e-05 | 0.0 | 0.00 Modify | 0.30527 | 0.30527 | 0.30527 | 0.0 | 2.15 Other | | 0.03999 | | | 0.28 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 436770 ave 436770 max 436770 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 436770 Ave neighs/atom = 109.192 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 333.258079700364, Press = 1.53159850930592 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.369 | 5.369 | 5.369 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 38000 -15291.468 -15291.468 -15463.544 -15463.544 332.89313 332.89313 59520.039 59520.039 -803.75653 -803.75653 39000 -15293.752 -15293.752 -15464.055 -15464.055 329.46254 329.46254 59494.768 59494.768 -2.996625 -2.996625 Loop time of 13.6519 on 1 procs for 1000 steps with 4000 atoms Performance: 6.329 ns/day, 3.792 hours/ns, 73.250 timesteps/s 61.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 13.378 | 13.378 | 13.378 | 0.0 | 98.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.059798 | 0.059798 | 0.059798 | 0.0 | 0.44 Output | 2.5988e-05 | 2.5988e-05 | 2.5988e-05 | 0.0 | 0.00 Modify | 0.19385 | 0.19385 | 0.19385 | 0.0 | 1.42 Other | | 0.01991 | | | 0.15 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 436074 ave 436074 max 436074 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 436074 Ave neighs/atom = 109.019 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 333.234412691133, Press = 1.33225683212648 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.369 | 5.369 | 5.369 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 39000 -15293.752 -15293.752 -15464.055 -15464.055 329.46254 329.46254 59494.768 59494.768 -2.996625 -2.996625 40000 -15290.574 -15290.574 -15465.2 -15465.2 337.82464 337.82464 59540.659 59540.659 -1514.5013 -1514.5013 Loop time of 12.1565 on 1 procs for 1000 steps with 4000 atoms Performance: 7.107 ns/day, 3.377 hours/ns, 82.261 timesteps/s 69.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 11.733 | 11.733 | 11.733 | 0.0 | 96.52 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.079998 | 0.079998 | 0.079998 | 0.0 | 0.66 Output | 3.4094e-05 | 3.4094e-05 | 3.4094e-05 | 0.0 | 0.00 Modify | 0.32354 | 0.32354 | 0.32354 | 0.0 | 2.66 Other | | 0.02007 | | | 0.17 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 436638 ave 436638 max 436638 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 436638 Ave neighs/atom = 109.159 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 333.185025225115, Press = 2.0942878359935 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.369 | 5.369 | 5.369 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 40000 -15290.574 -15290.574 -15465.2 -15465.2 337.82464 337.82464 59540.659 59540.659 -1514.5013 -1514.5013 41000 -15287.411 -15287.411 -15459.505 -15459.505 332.92863 332.92863 59500.514 59500.514 287.42111 287.42111 Loop time of 11.6533 on 1 procs for 1000 steps with 4000 atoms Performance: 7.414 ns/day, 3.237 hours/ns, 85.813 timesteps/s 72.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 11.349 | 11.349 | 11.349 | 0.0 | 97.39 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.040007 | 0.040007 | 0.040007 | 0.0 | 0.34 Output | 3.2902e-05 | 3.2902e-05 | 3.2902e-05 | 0.0 | 0.00 Modify | 0.20427 | 0.20427 | 0.20427 | 0.0 | 1.75 Other | | 0.06003 | | | 0.52 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 435382 ave 435382 max 435382 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 435382 Ave neighs/atom = 108.846 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 333.258418177333, Press = 2.82920995775181 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.369 | 5.369 | 5.369 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 41000 -15287.411 -15287.411 -15459.505 -15459.505 332.92863 332.92863 59500.514 59500.514 287.42111 287.42111 42000 -15287.552 -15287.552 -15463.859 -15463.859 341.07613 341.07613 59449.123 59449.123 1504.1274 1504.1274 Loop time of 11.4702 on 1 procs for 1000 steps with 4000 atoms Performance: 7.533 ns/day, 3.186 hours/ns, 87.182 timesteps/s 74.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 11.126 | 11.126 | 11.126 | 0.0 | 97.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.060975 | 0.060975 | 0.060975 | 0.0 | 0.53 Output | 3.4094e-05 | 3.4094e-05 | 3.4094e-05 | 0.0 | 0.00 Modify | 0.2634 | 0.2634 | 0.2634 | 0.0 | 2.30 Other | | 0.02009 | | | 0.18 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 436872 ave 436872 max 436872 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 436872 Ave neighs/atom = 109.218 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 333.248660363895, Press = 1.8375324050218 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.369 | 5.369 | 5.369 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 42000 -15287.552 -15287.552 -15463.859 -15463.859 341.07613 341.07613 59449.123 59449.123 1504.1274 1504.1274 43000 -15294.386 -15294.386 -15466.001 -15466.001 332.0006 332.0006 59485.492 59485.492 129.32638 129.32638 Loop time of 10.3393 on 1 procs for 1000 steps with 4000 atoms Performance: 8.356 ns/day, 2.872 hours/ns, 96.718 timesteps/s 82.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.074 | 10.074 | 10.074 | 0.0 | 97.44 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.060994 | 0.060994 | 0.060994 | 0.0 | 0.59 Output | 3.3855e-05 | 3.3855e-05 | 3.3855e-05 | 0.0 | 0.00 Modify | 0.18367 | 0.18367 | 0.18367 | 0.0 | 1.78 Other | | 0.02025 | | | 0.20 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 437812 ave 437812 max 437812 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 437812 Ave neighs/atom = 109.453 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 333.218530554949, Press = 0.984848018782486 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.369 | 5.369 | 5.369 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 43000 -15294.386 -15294.386 -15466.001 -15466.001 332.0006 332.0006 59485.492 59485.492 129.32638 129.32638 44000 -15287.686 -15287.686 -15463.101 -15463.101 339.35195 339.35195 59574.069 59574.069 -2427.9116 -2427.9116 Loop time of 10.4055 on 1 procs for 1000 steps with 4000 atoms Performance: 8.303 ns/day, 2.890 hours/ns, 96.103 timesteps/s 81.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.181 | 10.181 | 10.181 | 0.0 | 97.85 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.040982 | 0.040982 | 0.040982 | 0.0 | 0.39 Output | 3.4809e-05 | 3.4809e-05 | 3.4809e-05 | 0.0 | 0.00 Modify | 0.16305 | 0.16305 | 0.16305 | 0.0 | 1.57 Other | | 0.02007 | | | 0.19 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 437362 ave 437362 max 437362 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 437362 Ave neighs/atom = 109.341 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 333.209923172712, Press = 0.940186383212291 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.369 | 5.369 | 5.369 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 44000 -15287.686 -15287.686 -15463.101 -15463.101 339.35195 339.35195 59574.069 59574.069 -2427.9116 -2427.9116 45000 -15293.708 -15293.708 -15466.926 -15466.926 335.10136 335.10136 59553.179 59553.179 -2084.6733 -2084.6733 Loop time of 9.42597 on 1 procs for 1000 steps with 4000 atoms Performance: 9.166 ns/day, 2.618 hours/ns, 106.090 timesteps/s 89.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 9.1595 | 9.1595 | 9.1595 | 0.0 | 97.17 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.040738 | 0.040738 | 0.040738 | 0.0 | 0.43 Output | 3.5048e-05 | 3.5048e-05 | 3.5048e-05 | 0.0 | 0.00 Modify | 0.20544 | 0.20544 | 0.20544 | 0.0 | 2.18 Other | | 0.02023 | | | 0.21 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 434918 ave 434918 max 434918 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 434918 Ave neighs/atom = 108.73 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 333.15574636648, Press = 1.35605939788561 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.369 | 5.369 | 5.369 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 45000 -15293.708 -15293.708 -15466.926 -15466.926 335.10136 335.10136 59553.179 59553.179 -2084.6733 -2084.6733 46000 -15288.351 -15288.351 -15462.567 -15462.567 337.03139 337.03139 59498.467 59498.467 141.87407 141.87407 Loop time of 9.84858 on 1 procs for 1000 steps with 4000 atoms Performance: 8.773 ns/day, 2.736 hours/ns, 101.537 timesteps/s 86.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 9.6233 | 9.6233 | 9.6233 | 0.0 | 97.71 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.041276 | 0.041276 | 0.041276 | 0.0 | 0.42 Output | 3.314e-05 | 3.314e-05 | 3.314e-05 | 0.0 | 0.00 Modify | 0.16367 | 0.16367 | 0.16367 | 0.0 | 1.66 Other | | 0.02028 | | | 0.21 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 434982 ave 434982 max 434982 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 434982 Ave neighs/atom = 108.746 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 333.167846283854, Press = 3.05302115684936 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.369 | 5.369 | 5.369 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 46000 -15288.351 -15288.351 -15462.567 -15462.567 337.03139 337.03139 59498.467 59498.467 141.87407 141.87407 47000 -15292.768 -15292.768 -15462.452 -15462.452 328.26518 328.26518 59457.487 59457.487 1325.7105 1325.7105 Loop time of 11.5646 on 1 procs for 1000 steps with 4000 atoms Performance: 7.471 ns/day, 3.212 hours/ns, 86.471 timesteps/s 73.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 11.299 | 11.299 | 11.299 | 0.0 | 97.71 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.060742 | 0.060742 | 0.060742 | 0.0 | 0.53 Output | 3.4094e-05 | 3.4094e-05 | 3.4094e-05 | 0.0 | 0.00 Modify | 0.1843 | 0.1843 | 0.1843 | 0.0 | 1.59 Other | | 0.02019 | | | 0.17 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 436756 ave 436756 max 436756 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 436756 Ave neighs/atom = 109.189 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 333.160383545064, Press = 2.22151773075404 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.369 | 5.369 | 5.369 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 47000 -15292.768 -15292.768 -15462.452 -15462.452 328.26518 328.26518 59457.487 59457.487 1325.7105 1325.7105 48000 -15285.064 -15285.064 -15459.655 -15459.655 337.75831 337.75831 59466.141 59466.141 1481.7938 1481.7938 Loop time of 11.223 on 1 procs for 1000 steps with 4000 atoms Performance: 7.698 ns/day, 3.118 hours/ns, 89.102 timesteps/s 75.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.956 | 10.956 | 10.956 | 0.0 | 97.62 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.041148 | 0.041148 | 0.041148 | 0.0 | 0.37 Output | 3.314e-05 | 3.314e-05 | 3.314e-05 | 0.0 | 0.00 Modify | 0.20533 | 0.20533 | 0.20533 | 0.0 | 1.83 Other | | 0.02008 | | | 0.18 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 437462 ave 437462 max 437462 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 437462 Ave neighs/atom = 109.365 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 333.209771982286, Press = 0.89799933739331 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.369 | 5.369 | 5.369 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 48000 -15285.064 -15285.064 -15459.655 -15459.655 337.75831 337.75831 59466.141 59466.141 1481.7938 1481.7938 49000 -15293.226 -15293.226 -15463.793 -15463.793 329.97323 329.97323 59500.178 59500.178 -139.26641 -139.26641 Loop time of 9.69308 on 1 procs for 1000 steps with 4000 atoms Performance: 8.914 ns/day, 2.693 hours/ns, 103.166 timesteps/s 87.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 9.4652 | 9.4652 | 9.4652 | 0.0 | 97.65 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.040996 | 0.040996 | 0.040996 | 0.0 | 0.42 Output | 3.2902e-05 | 3.2902e-05 | 3.2902e-05 | 0.0 | 0.00 Modify | 0.16653 | 0.16653 | 0.16653 | 0.0 | 1.72 Other | | 0.02031 | | | 0.21 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 437338 ave 437338 max 437338 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 437338 Ave neighs/atom = 109.335 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 333.248331259478, Press = 0.250668616974119 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.369 | 5.369 | 5.369 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 49000 -15293.226 -15293.226 -15463.793 -15463.793 329.97323 329.97323 59500.178 59500.178 -139.26641 -139.26641 50000 -15288.798 -15288.798 -15460.761 -15460.761 332.6744 332.6744 59550.688 59550.688 -1431.7003 -1431.7003 Loop time of 9.75837 on 1 procs for 1000 steps with 4000 atoms Performance: 8.854 ns/day, 2.711 hours/ns, 102.476 timesteps/s 86.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 9.5138 | 9.5138 | 9.5138 | 0.0 | 97.49 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.040608 | 0.040608 | 0.040608 | 0.0 | 0.42 Output | 2.6941e-05 | 2.6941e-05 | 2.6941e-05 | 0.0 | 0.00 Modify | 0.1838 | 0.1838 | 0.1838 | 0.0 | 1.88 Other | | 0.02018 | | | 0.21 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 435912 ave 435912 max 435912 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 435912 Ave neighs/atom = 108.978 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 333.238001166109, Press = 1.11786995006686 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.369 | 5.369 | 5.369 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 50000 -15288.798 -15288.798 -15460.761 -15460.761 332.6744 332.6744 59550.688 59550.688 -1431.7003 -1431.7003 51000 -15291.653 -15291.653 -15461.816 -15461.816 329.1921 329.1921 59481.84 59481.84 677.86947 677.86947 Loop time of 9.8031 on 1 procs for 1000 steps with 4000 atoms Performance: 8.814 ns/day, 2.723 hours/ns, 102.009 timesteps/s 86.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 9.5398 | 9.5398 | 9.5398 | 0.0 | 97.31 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.060528 | 0.060528 | 0.060528 | 0.0 | 0.62 Output | 3.4094e-05 | 3.4094e-05 | 3.4094e-05 | 0.0 | 0.00 Modify | 0.18258 | 0.18258 | 0.18258 | 0.0 | 1.86 Other | | 0.0202 | | | 0.21 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 435182 ave 435182 max 435182 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 435182 Ave neighs/atom = 108.796 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 333.192460351701, Press = 2.07740526089957 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.369 | 5.369 | 5.369 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 51000 -15291.653 -15291.653 -15461.816 -15461.816 329.1921 329.1921 59481.84 59481.84 677.86947 677.86947 52000 -15286.99 -15286.99 -15462.635 -15462.635 339.79545 339.79545 59512.435 59512.435 -295.26976 -295.26976 Loop time of 9.77527 on 1 procs for 1000 steps with 4000 atoms Performance: 8.839 ns/day, 2.715 hours/ns, 102.299 timesteps/s 86.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 9.4913 | 9.4913 | 9.4913 | 0.0 | 97.10 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.040525 | 0.040525 | 0.040525 | 0.0 | 0.41 Output | 3.4094e-05 | 3.4094e-05 | 3.4094e-05 | 0.0 | 0.00 Modify | 0.2233 | 0.2233 | 0.2233 | 0.0 | 2.28 Other | | 0.02006 | | | 0.21 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 437174 ave 437174 max 437174 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 437174 Ave neighs/atom = 109.293 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 333.226416381698, Press = 0.788964228348693 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.369 | 5.369 | 5.369 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 52000 -15286.99 -15286.99 -15462.635 -15462.635 339.79545 339.79545 59512.435 59512.435 -295.26976 -295.26976 53000 -15289.015 -15289.015 -15461.259 -15461.259 333.21792 333.21792 59530.849 59530.849 -893.14096 -893.14096 Loop time of 11.5017 on 1 procs for 1000 steps with 4000 atoms Performance: 7.512 ns/day, 3.195 hours/ns, 86.944 timesteps/s 74.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 11.195 | 11.195 | 11.195 | 0.0 | 97.33 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.071509 | 0.071509 | 0.071509 | 0.0 | 0.62 Output | 3.5048e-05 | 3.5048e-05 | 3.5048e-05 | 0.0 | 0.00 Modify | 0.21515 | 0.21515 | 0.21515 | 0.0 | 1.87 Other | | 0.02041 | | | 0.18 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 436468 ave 436468 max 436468 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 436468 Ave neighs/atom = 109.117 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 333.208194342765, Press = 0.902450413915754 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.369 | 5.369 | 5.369 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 53000 -15289.015 -15289.015 -15461.259 -15461.259 333.21792 333.21792 59530.849 59530.849 -893.14096 -893.14096 54000 -15293.889 -15293.889 -15466.386 -15466.386 333.70602 333.70602 59432.461 59432.461 1818.5365 1818.5365 Loop time of 14.2874 on 1 procs for 1000 steps with 4000 atoms Performance: 6.047 ns/day, 3.969 hours/ns, 69.992 timesteps/s 59.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 13.934 | 13.934 | 13.934 | 0.0 | 97.53 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.042165 | 0.042165 | 0.042165 | 0.0 | 0.30 Output | 3.3855e-05 | 3.3855e-05 | 3.3855e-05 | 0.0 | 0.00 Modify | 0.29084 | 0.29084 | 0.29084 | 0.0 | 2.04 Other | | 0.02001 | | | 0.14 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 435558 ave 435558 max 435558 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 435558 Ave neighs/atom = 108.889 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 333.190535312796, Press = 1.6180994348872 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.369 | 5.369 | 5.369 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 54000 -15293.889 -15293.889 -15466.386 -15466.386 333.70602 333.70602 59432.461 59432.461 1818.5365 1818.5365 55000 -15288.473 -15288.473 -15459.79 -15459.79 331.42385 331.42385 59448.956 59448.956 1915.9837 1915.9837 Loop time of 15.721 on 1 procs for 1000 steps with 4000 atoms Performance: 5.496 ns/day, 4.367 hours/ns, 63.609 timesteps/s 54.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 15.286 | 15.286 | 15.286 | 0.0 | 97.23 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.080086 | 0.080086 | 0.080086 | 0.0 | 0.51 Output | 3.5048e-05 | 3.5048e-05 | 3.5048e-05 | 0.0 | 0.00 Modify | 0.335 | 0.335 | 0.335 | 0.0 | 2.13 Other | | 0.02027 | | | 0.13 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 438428 ave 438428 max 438428 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 438428 Ave neighs/atom = 109.607 Neighbor list builds = 0 Dangerous builds = 0 if "${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 59499.3993267668 print "LAMMPS calculation completed" LAMMPS calculation completed quit 0