# Variables that can be adjusted by kim-lammps-preprocessor to switch unit sets for # Simulator Models variable _u_distance equal 1.0 variable _u_energy equal 1.0 variable _u_mass equal 1.0 variable _u_time equal 1.0 variable _u_pressure equal 1.0 variable _u_temperature equal 1.0 # This line may be swapped out by kim-lammps-preprocessor if running against a Simulator # Model whose atom_style is not 'atomic' atom_style atomic # periodic boundary conditions along all three dimensions boundary p p p # Set neighbor skin variable neigh_skin equal 2.0*${_u_distance} variable neigh_skin equal 2.0*1 neighbor ${neigh_skin} bin neighbor 2 bin # create a supercell with cubic lattice (fcc, bcc, sc, or diamond) # using 10*10*10 conventional (orthogonal) unit cells variable latticeconst_converted equal 4.032988503575325*${_u_distance} variable latticeconst_converted equal 4.032988503575325*1 lattice fcc ${latticeconst_converted} lattice fcc 4.03298850357533 Lattice spacing in x,y,z = 4.03299 4.03299 4.03299 region simbox block 0 10 0 10 0 10 units lattice create_box 1 simbox Created orthogonal box = (0 0 0) to (40.3299 40.3299 40.3299) 1 by 1 by 1 MPI processor grid create_atoms 1 box Created 4000 atoms create_atoms CPU = 0.000461102 secs variable mass_converted equal 26.981538*${_u_mass} variable mass_converted equal 26.981538*1 # specify which KIM Model to use pair_style kim Morse_Shifted_GirifalcoWeizer_1959HighCutoff_Al__MO_140175748626_003 WARNING: KIM Model does not provide `partialParticleVirial'; virial per atom will be zero (src/KIM/pair_kim.cpp:979) pair_coeff * * Al mass 1 ${mass_converted} mass 1 26.981538 # initial volume variable v equal vol # assign formula variable V0 equal ${v} # evaluate initial value variable V0 equal 65596.5429674878 variable V0_metal equal ${V0}/(${_u_distance}*${_u_distance}*${_u_distance}) variable V0_metal equal 65596.5429674878/(${_u_distance}*${_u_distance}*${_u_distance}) variable V0_metal equal 65596.5429674878/(1*${_u_distance}*${_u_distance}) variable V0_metal equal 65596.5429674878/(1*1*${_u_distance}) variable V0_metal equal 65596.5429674878/(1*1*1) variable V0_metal_times1000 equal ${V0_metal}*1000 variable V0_metal_times1000 equal 65596.5429674878*1000 print "Initial system volume: ${V0_metal} Angstroms^3" Initial system volume: 65596.5429674878 Angstroms^3 # set the time step to 0.001 picoseconds variable timestep_converted equal 0.001*${_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 = 13.7567 ghost atom cutoff = 13.7567 binsize = 6.87835, bins = 6 6 6 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 13.7567 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Per MPI rank memory allocation (min/avg/max) = 16.55 | 16.55 | 16.55 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 0 -11521.453 -11521.453 -11693.662 -11693.662 333.15 333.15 65596.543 65596.543 2804.0901 2804.0901 1000 -11336.285 -11336.285 -11514.863 -11514.863 345.47126 345.47126 66659.174 66659.174 -1543.4198 -1543.4198 Loop time of 48.8627 on 1 procs for 1000 steps with 4000 atoms Performance: 1.768 ns/day, 13.573 hours/ns, 20.466 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 48.616 | 48.616 | 48.616 | 0.0 | 99.50 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.077198 | 0.077198 | 0.077198 | 0.0 | 0.16 Output | 3.6001e-05 | 3.6001e-05 | 3.6001e-05 | 0.0 | 0.00 Modify | 0.14677 | 0.14677 | 0.14677 | 0.0 | 0.30 Other | | 0.02235 | | | 0.05 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 13969 ave 13969 max 13969 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: 2.696e+06 ave 2.696e+06 max 2.696e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 2696000 Ave neighs/atom = 674 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 0, Press = 0 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 16.56 | 16.56 | 16.56 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 1000 -11336.285 -11336.285 -11514.863 -11514.863 345.47126 345.47126 66659.174 66659.174 -1543.4198 -1543.4198 2000 -11348.135 -11348.135 -11517.791 -11517.791 328.21088 328.21088 66430.064 66430.064 721.02414 721.02414 Loop time of 48.0411 on 1 procs for 1000 steps with 4000 atoms Performance: 1.798 ns/day, 13.345 hours/ns, 20.815 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 47.797 | 47.797 | 47.797 | 0.0 | 99.49 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.076819 | 0.076819 | 0.076819 | 0.0 | 0.16 Output | 3.4094e-05 | 3.4094e-05 | 3.4094e-05 | 0.0 | 0.00 Modify | 0.14526 | 0.14526 | 0.14526 | 0.0 | 0.30 Other | | 0.02238 | | | 0.05 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 13969 ave 13969 max 13969 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 2.60274e+06 ave 2.60274e+06 max 2.60274e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 2602740 Ave neighs/atom = 650.685 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 0, Press = 0 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 16.56 | 16.56 | 16.56 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 2000 -11348.135 -11348.135 -11517.791 -11517.791 328.21088 328.21088 66430.064 66430.064 721.02414 721.02414 3000 -11346.483 -11346.483 -11514.232 -11514.232 324.52047 324.52047 66535.707 66535.707 -349.1494 -349.1494 Loop time of 48.8398 on 1 procs for 1000 steps with 4000 atoms Performance: 1.769 ns/day, 13.567 hours/ns, 20.475 timesteps/s 99.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 48.576 | 48.576 | 48.576 | 0.0 | 99.46 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.094722 | 0.094722 | 0.094722 | 0.0 | 0.19 Output | 3.314e-05 | 3.314e-05 | 3.314e-05 | 0.0 | 0.00 Modify | 0.14682 | 0.14682 | 0.14682 | 0.0 | 0.30 Other | | 0.02232 | | | 0.05 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 13969 ave 13969 max 13969 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 2.61231e+06 ave 2.61231e+06 max 2.61231e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 2612314 Ave neighs/atom = 653.078 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 0, Press = 0 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 16.56 | 16.56 | 16.56 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 3000 -11346.483 -11346.483 -11514.232 -11514.232 324.52047 324.52047 66535.707 66535.707 -349.1494 -349.1494 4000 -11342.47 -11342.47 -11517.667 -11517.667 338.92998 338.92998 66473.601 66473.601 353.54098 353.54098 Loop time of 48.9118 on 1 procs for 1000 steps with 4000 atoms Performance: 1.766 ns/day, 13.587 hours/ns, 20.445 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 48.665 | 48.665 | 48.665 | 0.0 | 99.50 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.077144 | 0.077144 | 0.077144 | 0.0 | 0.16 Output | 3.4809e-05 | 3.4809e-05 | 3.4809e-05 | 0.0 | 0.00 Modify | 0.14687 | 0.14687 | 0.14687 | 0.0 | 0.30 Other | | 0.02224 | | | 0.05 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 13969 ave 13969 max 13969 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 2.60733e+06 ave 2.60733e+06 max 2.60733e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 2607332 Ave neighs/atom = 651.833 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 0, Press = 0 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 16.56 | 16.56 | 16.56 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 4000 -11342.47 -11342.47 -11517.667 -11517.667 338.92998 338.92998 66473.601 66473.601 353.54098 353.54098 5000 -11349.197 -11349.197 -11520.284 -11520.284 330.98083 330.98083 66535.539 66535.539 -531.9539 -531.9539 Loop time of 48.133 on 1 procs for 1000 steps with 4000 atoms Performance: 1.795 ns/day, 13.370 hours/ns, 20.776 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 47.888 | 47.888 | 47.888 | 0.0 | 99.49 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.076789 | 0.076789 | 0.076789 | 0.0 | 0.16 Output | 5.1022e-05 | 5.1022e-05 | 5.1022e-05 | 0.0 | 0.00 Modify | 0.14588 | 0.14588 | 0.14588 | 0.0 | 0.30 Other | | 0.02212 | | | 0.05 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 13969 ave 13969 max 13969 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 2.61079e+06 ave 2.61079e+06 max 2.61079e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 2610794 Ave neighs/atom = 652.698 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 329.111093130846, Press = 35.3372179778771 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 16.56 | 16.56 | 16.56 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 5000 -11349.197 -11349.197 -11520.284 -11520.284 330.98083 330.98083 66535.539 66535.539 -531.9539 -531.9539 6000 -11341.845 -11341.845 -11516.301 -11516.301 337.49723 337.49723 66419.816 66419.816 965.05009 965.05009 Loop time of 58.7313 on 1 procs for 1000 steps with 4000 atoms Performance: 1.471 ns/day, 16.314 hours/ns, 17.027 timesteps/s 86.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 58.45 | 58.45 | 58.45 | 0.0 | 99.52 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.1014 | 0.1014 | 0.1014 | 0.0 | 0.17 Output | 3.1948e-05 | 3.1948e-05 | 3.1948e-05 | 0.0 | 0.00 Modify | 0.15677 | 0.15677 | 0.15677 | 0.0 | 0.27 Other | | 0.02327 | | | 0.04 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 13969 ave 13969 max 13969 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 2.60803e+06 ave 2.60803e+06 max 2.60803e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 2608034 Ave neighs/atom = 652.009 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 333.063492932273, Press = -10.9550379411305 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 16.56 | 16.56 | 16.56 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 6000 -11341.845 -11341.845 -11516.301 -11516.301 337.49723 337.49723 66419.816 66419.816 965.05009 965.05009 7000 -11347.968 -11347.968 -11519.485 -11519.485 331.8116 331.8116 66621.289 66621.289 -1459.5028 -1459.5028 Loop time of 77.115 on 1 procs for 1000 steps with 4000 atoms Performance: 1.120 ns/day, 21.421 hours/ns, 12.968 timesteps/s 69.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 76.704 | 76.704 | 76.704 | 0.0 | 99.47 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.12283 | 0.12283 | 0.12283 | 0.0 | 0.16 Output | 3.2902e-05 | 3.2902e-05 | 3.2902e-05 | 0.0 | 0.00 Modify | 0.26371 | 0.26371 | 0.26371 | 0.0 | 0.34 Other | | 0.02442 | | | 0.03 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 13969 ave 13969 max 13969 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 2.61244e+06 ave 2.61244e+06 max 2.61244e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 2612440 Ave neighs/atom = 653.11 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 332.845504930636, Press = 8.13004098117873 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 16.56 | 16.56 | 16.56 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 7000 -11347.968 -11347.968 -11519.485 -11519.485 331.8116 331.8116 66621.289 66621.289 -1459.5028 -1459.5028 8000 -11345.193 -11345.193 -11516.807 -11516.807 332.00065 332.00065 66407.902 66407.902 1040.4194 1040.4194 Loop time of 75.1374 on 1 procs for 1000 steps with 4000 atoms Performance: 1.150 ns/day, 20.871 hours/ns, 13.309 timesteps/s 71.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 74.736 | 74.736 | 74.736 | 0.0 | 99.47 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.17367 | 0.17367 | 0.17367 | 0.0 | 0.23 Output | 3.5048e-05 | 3.5048e-05 | 3.5048e-05 | 0.0 | 0.00 Modify | 0.20305 | 0.20305 | 0.20305 | 0.0 | 0.27 Other | | 0.02471 | | | 0.03 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 13969 ave 13969 max 13969 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 2.60493e+06 ave 2.60493e+06 max 2.60493e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 2604932 Ave neighs/atom = 651.233 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 332.835495848691, Press = -3.6552731747075 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 16.56 | 16.56 | 16.56 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 8000 -11345.193 -11345.193 -11516.807 -11516.807 332.00065 332.00065 66407.902 66407.902 1040.4194 1040.4194 9000 -11348.398 -11348.398 -11520.546 -11520.546 333.03375 333.03375 66531.334 66531.334 -493.6272 -493.6272 Loop time of 75.1497 on 1 procs for 1000 steps with 4000 atoms Performance: 1.150 ns/day, 20.875 hours/ns, 13.307 timesteps/s 70.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 74.817 | 74.817 | 74.817 | 0.0 | 99.56 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.10584 | 0.10584 | 0.10584 | 0.0 | 0.14 Output | 3.2187e-05 | 3.2187e-05 | 3.2187e-05 | 0.0 | 0.00 Modify | 0.18294 | 0.18294 | 0.18294 | 0.0 | 0.24 Other | | 0.04421 | | | 0.06 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 13969 ave 13969 max 13969 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 2.61414e+06 ave 2.61414e+06 max 2.61414e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 2614136 Ave neighs/atom = 653.534 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 332.402623690673, Press = 2.59288313363599 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 16.56 | 16.56 | 16.56 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 9000 -11348.398 -11348.398 -11520.546 -11520.546 333.03375 333.03375 66531.334 66531.334 -493.6272 -493.6272 10000 -11347.825 -11347.825 -11518.954 -11518.954 331.06116 331.06116 66458.778 66458.778 367.75557 367.75557 Loop time of 75.3074 on 1 procs for 1000 steps with 4000 atoms Performance: 1.147 ns/day, 20.919 hours/ns, 13.279 timesteps/s 70.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 74.978 | 74.978 | 74.978 | 0.0 | 99.56 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.10363 | 0.10363 | 0.10363 | 0.0 | 0.14 Output | 3.314e-05 | 3.314e-05 | 3.314e-05 | 0.0 | 0.00 Modify | 0.2017 | 0.2017 | 0.2017 | 0.0 | 0.27 Other | | 0.02402 | | | 0.03 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 13969 ave 13969 max 13969 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 2.60845e+06 ave 2.60845e+06 max 2.60845e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 2608454 Ave neighs/atom = 652.114 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 332.662304035432, Press = -1.04647023449888 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 16.56 | 16.56 | 16.56 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 10000 -11347.825 -11347.825 -11518.954 -11518.954 331.06116 331.06116 66458.778 66458.778 367.75557 367.75557 11000 -11338.843 -11338.843 -11513.219 -11513.219 337.34169 337.34169 66579.697 66579.697 -674.79114 -674.79114 Loop time of 70.2925 on 1 procs for 1000 steps with 4000 atoms Performance: 1.229 ns/day, 19.526 hours/ns, 14.226 timesteps/s 75.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 69.903 | 69.903 | 69.903 | 0.0 | 99.45 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.16368 | 0.16368 | 0.16368 | 0.0 | 0.23 Output | 3.314e-05 | 3.314e-05 | 3.314e-05 | 0.0 | 0.00 Modify | 0.20176 | 0.20176 | 0.20176 | 0.0 | 0.29 Other | | 0.02422 | | | 0.03 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 13969 ave 13969 max 13969 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 2.61152e+06 ave 2.61152e+06 max 2.61152e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 2611524 Ave neighs/atom = 652.881 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 333.08855574866, Press = 0.336224900768339 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 16.56 | 16.56 | 16.56 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 11000 -11338.843 -11338.843 -11513.219 -11513.219 337.34169 337.34169 66579.697 66579.697 -674.79114 -674.79114 12000 -11348.487 -11348.487 -11519.591 -11519.591 331.01209 331.01209 66412.317 66412.317 871.29698 871.29698 Loop time of 70.9515 on 1 procs for 1000 steps with 4000 atoms Performance: 1.218 ns/day, 19.709 hours/ns, 14.094 timesteps/s 75.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 70.63 | 70.63 | 70.63 | 0.0 | 99.55 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.11427 | 0.11427 | 0.11427 | 0.0 | 0.16 Output | 3.1948e-05 | 3.1948e-05 | 3.1948e-05 | 0.0 | 0.00 Modify | 0.1828 | 0.1828 | 0.1828 | 0.0 | 0.26 Other | | 0.0243 | | | 0.03 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 13969 ave 13969 max 13969 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 2.60627e+06 ave 2.60627e+06 max 2.60627e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 2606270 Ave neighs/atom = 651.567 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 333.1421210448, Press = -0.889400237297185 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 16.56 | 16.56 | 16.56 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 12000 -11348.487 -11348.487 -11519.591 -11519.591 331.01209 331.01209 66412.317 66412.317 871.29698 871.29698 13000 -11346.261 -11346.261 -11515.769 -11515.769 327.92324 327.92324 66591.847 66591.847 -988.14769 -988.14769 Loop time of 67.8086 on 1 procs for 1000 steps with 4000 atoms Performance: 1.274 ns/day, 18.836 hours/ns, 14.747 timesteps/s 78.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 67.442 | 67.442 | 67.442 | 0.0 | 99.46 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.084342 | 0.084342 | 0.084342 | 0.0 | 0.12 Output | 3.2902e-05 | 3.2902e-05 | 3.2902e-05 | 0.0 | 0.00 Modify | 0.22436 | 0.22436 | 0.22436 | 0.0 | 0.33 Other | | 0.05799 | | | 0.09 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 13969 ave 13969 max 13969 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 2.61315e+06 ave 2.61315e+06 max 2.61315e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 2613148 Ave neighs/atom = 653.287 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 333.12092687187, Press = 1.69731053957745 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 16.56 | 16.56 | 16.56 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 13000 -11346.261 -11346.261 -11515.769 -11515.769 327.92324 327.92324 66591.847 66591.847 -988.14769 -988.14769 14000 -11346.618 -11346.618 -11517.501 -11517.501 330.58358 330.58358 66383.645 66383.645 1287.8602 1287.8602 Loop time of 66.2121 on 1 procs for 1000 steps with 4000 atoms Performance: 1.305 ns/day, 18.392 hours/ns, 15.103 timesteps/s 80.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 65.93 | 65.93 | 65.93 | 0.0 | 99.57 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.083631 | 0.083631 | 0.083631 | 0.0 | 0.13 Output | 3.2187e-05 | 3.2187e-05 | 3.2187e-05 | 0.0 | 0.00 Modify | 0.17475 | 0.17475 | 0.17475 | 0.0 | 0.26 Other | | 0.02402 | | | 0.04 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 13969 ave 13969 max 13969 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 2.6058e+06 ave 2.6058e+06 max 2.6058e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 2605796 Ave neighs/atom = 651.449 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 332.852377234213, Press = -2.87837517600143 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 16.56 | 16.56 | 16.56 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 14000 -11346.618 -11346.618 -11517.501 -11517.501 330.58358 330.58358 66383.645 66383.645 1287.8602 1287.8602 15000 -11343.203 -11343.203 -11518.942 -11518.942 339.97792 339.97792 66648.38 66648.38 -1663.4472 -1663.4472 Loop time of 64.9669 on 1 procs for 1000 steps with 4000 atoms Performance: 1.330 ns/day, 18.046 hours/ns, 15.392 timesteps/s 81.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 64.549 | 64.549 | 64.549 | 0.0 | 99.36 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.10336 | 0.10336 | 0.10336 | 0.0 | 0.16 Output | 3.2902e-05 | 3.2902e-05 | 3.2902e-05 | 0.0 | 0.00 Modify | 0.27038 | 0.27038 | 0.27038 | 0.0 | 0.42 Other | | 0.04428 | | | 0.07 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 13969 ave 13969 max 13969 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 2.61524e+06 ave 2.61524e+06 max 2.61524e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 2615244 Ave neighs/atom = 653.811 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 332.790968635732, Press = 4.42829246402674 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 16.56 | 16.56 | 16.56 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 15000 -11343.203 -11343.203 -11518.942 -11518.942 339.97792 339.97792 66648.38 66648.38 -1663.4472 -1663.4472 16000 -11344.629 -11344.629 -11521.264 -11521.264 341.7123 341.7123 66445.722 66445.722 503.35626 503.35626 Loop time of 62.2674 on 1 procs for 1000 steps with 4000 atoms Performance: 1.388 ns/day, 17.296 hours/ns, 16.060 timesteps/s 85.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 61.957 | 61.957 | 61.957 | 0.0 | 99.50 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.10322 | 0.10322 | 0.10322 | 0.0 | 0.17 Output | 3.2902e-05 | 3.2902e-05 | 3.2902e-05 | 0.0 | 0.00 Modify | 0.18335 | 0.18335 | 0.18335 | 0.0 | 0.29 Other | | 0.02412 | | | 0.04 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 13969 ave 13969 max 13969 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 2.60345e+06 ave 2.60345e+06 max 2.60345e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 2603454 Ave neighs/atom = 650.864 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 332.819506740911, Press = -1.75527216517037 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 16.56 | 16.56 | 16.56 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 16000 -11344.629 -11344.629 -11521.264 -11521.264 341.7123 341.7123 66445.722 66445.722 503.35626 503.35626 17000 -11348.585 -11348.585 -11519.284 -11519.284 330.22713 330.22713 66536.456 66536.456 -529.99649 -529.99649 Loop time of 63.4757 on 1 procs for 1000 steps with 4000 atoms Performance: 1.361 ns/day, 17.632 hours/ns, 15.754 timesteps/s 83.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 63.074 | 63.074 | 63.074 | 0.0 | 99.37 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.12336 | 0.12336 | 0.12336 | 0.0 | 0.19 Output | 7.7963e-05 | 7.7963e-05 | 7.7963e-05 | 0.0 | 0.00 Modify | 0.25394 | 0.25394 | 0.25394 | 0.0 | 0.40 Other | | 0.02393 | | | 0.04 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 13969 ave 13969 max 13969 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 2.61268e+06 ave 2.61268e+06 max 2.61268e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 2612682 Ave neighs/atom = 653.17 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 333.026072728826, Press = 1.59838966010232 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 16.56 | 16.56 | 16.56 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 17000 -11348.585 -11348.585 -11519.284 -11519.284 330.22713 330.22713 66536.456 66536.456 -529.99649 -529.99649 18000 -11345.718 -11345.718 -11518.521 -11518.521 334.29801 334.29801 66460.285 66460.285 398.60921 398.60921 Loop time of 53.481 on 1 procs for 1000 steps with 4000 atoms Performance: 1.616 ns/day, 14.856 hours/ns, 18.698 timesteps/s 99.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 53.212 | 53.212 | 53.212 | 0.0 | 99.50 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.083523 | 0.083523 | 0.083523 | 0.0 | 0.16 Output | 3.314e-05 | 3.314e-05 | 3.314e-05 | 0.0 | 0.00 Modify | 0.16169 | 0.16169 | 0.16169 | 0.0 | 0.30 Other | | 0.02418 | | | 0.05 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 13969 ave 13969 max 13969 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 2.60831e+06 ave 2.60831e+06 max 2.60831e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 2608312 Ave neighs/atom = 652.078 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 333.035104127693, Press = -0.926573696832907 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 16.56 | 16.56 | 16.56 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 18000 -11345.718 -11345.718 -11518.521 -11518.521 334.29801 334.29801 66460.285 66460.285 398.60921 398.60921 19000 -11345.815 -11345.815 -11518.234 -11518.234 333.5579 333.5579 66547.675 66547.675 -568.08811 -568.08811 Loop time of 53.2975 on 1 procs for 1000 steps with 4000 atoms Performance: 1.621 ns/day, 14.805 hours/ns, 18.763 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 53.028 | 53.028 | 53.028 | 0.0 | 99.49 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.083675 | 0.083675 | 0.083675 | 0.0 | 0.16 Output | 4.7922e-05 | 4.7922e-05 | 4.7922e-05 | 0.0 | 0.00 Modify | 0.16169 | 0.16169 | 0.16169 | 0.0 | 0.30 Other | | 0.02413 | | | 0.05 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 13969 ave 13969 max 13969 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 2.61153e+06 ave 2.61153e+06 max 2.61153e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 2611526 Ave neighs/atom = 652.881 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 333.080115616293, Press = 1.39941609237428 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 16.56 | 16.56 | 16.56 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 19000 -11345.815 -11345.815 -11518.234 -11518.234 333.5579 333.5579 66547.675 66547.675 -568.08811 -568.08811 20000 -11339.909 -11339.909 -11513.775 -11513.775 336.35596 336.35596 66418.076 66418.076 1100.8256 1100.8256 Loop time of 53.1435 on 1 procs for 1000 steps with 4000 atoms Performance: 1.626 ns/day, 14.762 hours/ns, 18.817 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 52.873 | 52.873 | 52.873 | 0.0 | 99.49 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.084276 | 0.084276 | 0.084276 | 0.0 | 0.16 Output | 3.6001e-05 | 3.6001e-05 | 3.6001e-05 | 0.0 | 0.00 Modify | 0.16238 | 0.16238 | 0.16238 | 0.0 | 0.31 Other | | 0.02407 | | | 0.05 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 13969 ave 13969 max 13969 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 2.60759e+06 ave 2.60759e+06 max 2.60759e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 2607586 Ave neighs/atom = 651.896 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 333.123381706417, Press = -3.22451423510539 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 16.56 | 16.56 | 16.56 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 20000 -11339.909 -11339.909 -11513.775 -11513.775 336.35596 336.35596 66418.076 66418.076 1100.8256 1100.8256 21000 -11346.14 -11346.14 -11516.989 -11516.989 330.5203 330.5203 66564.866 66564.866 -737.9016 -737.9016 Loop time of 53.2109 on 1 procs for 1000 steps with 4000 atoms Performance: 1.624 ns/day, 14.781 hours/ns, 18.793 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 52.94 | 52.94 | 52.94 | 0.0 | 99.49 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.083682 | 0.083682 | 0.083682 | 0.0 | 0.16 Output | 3.2902e-05 | 3.2902e-05 | 3.2902e-05 | 0.0 | 0.00 Modify | 0.16295 | 0.16295 | 0.16295 | 0.0 | 0.31 Other | | 0.02419 | | | 0.05 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 13969 ave 13969 max 13969 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 2.61304e+06 ave 2.61304e+06 max 2.61304e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 2613038 Ave neighs/atom = 653.26 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 333.194663081528, Press = 2.77286716875147 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 16.56 | 16.56 | 16.56 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 21000 -11346.14 -11346.14 -11516.989 -11516.989 330.5203 330.5203 66564.866 66564.866 -737.9016 -737.9016 22000 -11343.575 -11343.575 -11517.77 -11517.77 336.99064 336.99064 66461.317 66461.317 429.54334 429.54334 Loop time of 53.2463 on 1 procs for 1000 steps with 4000 atoms Performance: 1.623 ns/day, 14.791 hours/ns, 18.781 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 52.974 | 52.974 | 52.974 | 0.0 | 99.49 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.083889 | 0.083889 | 0.083889 | 0.0 | 0.16 Output | 3.2902e-05 | 3.2902e-05 | 3.2902e-05 | 0.0 | 0.00 Modify | 0.16351 | 0.16351 | 0.16351 | 0.0 | 0.31 Other | | 0.02449 | | | 0.05 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 13969 ave 13969 max 13969 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 2.60671e+06 ave 2.60671e+06 max 2.60671e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 2606706 Ave neighs/atom = 651.677 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 333.304118264739, Press = -1.48493024098747 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 16.56 | 16.56 | 16.56 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 22000 -11343.575 -11343.575 -11517.77 -11517.77 336.99064 336.99064 66461.317 66461.317 429.54334 429.54334 23000 -11345.768 -11345.768 -11514.226 -11514.226 325.89285 325.89285 66525.86 66525.86 -202.16941 -202.16941 Loop time of 52.9526 on 1 procs for 1000 steps with 4000 atoms Performance: 1.632 ns/day, 14.709 hours/ns, 18.885 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 52.683 | 52.683 | 52.683 | 0.0 | 99.49 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.083751 | 0.083751 | 0.083751 | 0.0 | 0.16 Output | 2.5988e-05 | 2.5988e-05 | 2.5988e-05 | 0.0 | 0.00 Modify | 0.16179 | 0.16179 | 0.16179 | 0.0 | 0.31 Other | | 0.024 | | | 0.05 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 13969 ave 13969 max 13969 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 2.61095e+06 ave 2.61095e+06 max 2.61095e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 2610952 Ave neighs/atom = 652.738 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 333.309744618812, Press = 1.77631368699622 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 16.56 | 16.56 | 16.56 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 23000 -11345.768 -11345.768 -11514.226 -11514.226 325.89285 325.89285 66525.86 66525.86 -202.16941 -202.16941 24000 -11342.128 -11342.128 -11513.542 -11513.542 331.61026 331.61026 66494.85 66494.85 200.02323 200.02323 Loop time of 53.4314 on 1 procs for 1000 steps with 4000 atoms Performance: 1.617 ns/day, 14.842 hours/ns, 18.716 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 53.161 | 53.161 | 53.161 | 0.0 | 99.49 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.083777 | 0.083777 | 0.083777 | 0.0 | 0.16 Output | 2.6941e-05 | 2.6941e-05 | 2.6941e-05 | 0.0 | 0.00 Modify | 0.16294 | 0.16294 | 0.16294 | 0.0 | 0.30 Other | | 0.02419 | | | 0.05 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 13969 ave 13969 max 13969 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 2.60829e+06 ave 2.60829e+06 max 2.60829e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 2608286 Ave neighs/atom = 652.072 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 333.477074776908, Press = -1.42238690518925 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 16.56 | 16.56 | 16.56 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 24000 -11342.128 -11342.128 -11513.542 -11513.542 331.61026 331.61026 66494.85 66494.85 200.02323 200.02323 25000 -11349.657 -11349.657 -11523.781 -11523.781 336.85314 336.85314 66485.728 66485.728 -83.548343 -83.548343 Loop time of 53.2923 on 1 procs for 1000 steps with 4000 atoms Performance: 1.621 ns/day, 14.803 hours/ns, 18.764 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 53.021 | 53.021 | 53.021 | 0.0 | 99.49 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.084024 | 0.084024 | 0.084024 | 0.0 | 0.16 Output | 3.2902e-05 | 3.2902e-05 | 3.2902e-05 | 0.0 | 0.00 Modify | 0.16286 | 0.16286 | 0.16286 | 0.0 | 0.31 Other | | 0.02465 | | | 0.05 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 13969 ave 13969 max 13969 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 2.60973e+06 ave 2.60973e+06 max 2.60973e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 2609726 Ave neighs/atom = 652.432 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 333.391801186219, Press = 2.36596074182265 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 16.56 | 16.56 | 16.56 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 25000 -11349.657 -11349.657 -11523.781 -11523.781 336.85314 336.85314 66485.728 66485.728 -83.548343 -83.548343 26000 -11344.077 -11344.077 -11516.878 -11516.878 334.29554 334.29554 66531.025 66531.025 -300.20701 -300.20701 Loop time of 53.0955 on 1 procs for 1000 steps with 4000 atoms Performance: 1.627 ns/day, 14.749 hours/ns, 18.834 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 52.821 | 52.821 | 52.821 | 0.0 | 99.48 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.086851 | 0.086851 | 0.086851 | 0.0 | 0.16 Output | 2.5988e-05 | 2.5988e-05 | 2.5988e-05 | 0.0 | 0.00 Modify | 0.16292 | 0.16292 | 0.16292 | 0.0 | 0.31 Other | | 0.02445 | | | 0.05 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 13969 ave 13969 max 13969 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 2.6105e+06 ave 2.6105e+06 max 2.6105e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 2610504 Ave neighs/atom = 652.626 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 333.299998650359, Press = -4.09905519321287 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 16.56 | 16.56 | 16.56 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 26000 -11344.077 -11344.077 -11516.878 -11516.878 334.29554 334.29554 66531.025 66531.025 -300.20701 -300.20701 27000 -11342.74 -11342.74 -11513.533 -11513.533 330.41074 330.41074 66481.223 66481.223 369.731 369.731 Loop time of 53.1231 on 1 procs for 1000 steps with 4000 atoms Performance: 1.626 ns/day, 14.756 hours/ns, 18.824 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 52.853 | 52.853 | 52.853 | 0.0 | 99.49 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.083908 | 0.083908 | 0.083908 | 0.0 | 0.16 Output | 4.3154e-05 | 4.3154e-05 | 4.3154e-05 | 0.0 | 0.00 Modify | 0.16221 | 0.16221 | 0.16221 | 0.0 | 0.31 Other | | 0.02437 | | | 0.05 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 13969 ave 13969 max 13969 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 2.60834e+06 ave 2.60834e+06 max 2.60834e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 2608340 Ave neighs/atom = 652.085 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 333.254456243146, Press = 2.31108313221769 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 16.56 | 16.56 | 16.56 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 27000 -11342.74 -11342.74 -11513.533 -11513.533 330.41074 330.41074 66481.223 66481.223 369.731 369.731 28000 -11347.453 -11347.453 -11516.806 -11516.806 327.62501 327.62501 66510.406 66510.406 -157.35479 -157.35479 Loop time of 52.2765 on 1 procs for 1000 steps with 4000 atoms Performance: 1.653 ns/day, 14.521 hours/ns, 19.129 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 52.009 | 52.009 | 52.009 | 0.0 | 99.49 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.083038 | 0.083038 | 0.083038 | 0.0 | 0.16 Output | 3.2187e-05 | 3.2187e-05 | 3.2187e-05 | 0.0 | 0.00 Modify | 0.16019 | 0.16019 | 0.16019 | 0.0 | 0.31 Other | | 0.02392 | | | 0.05 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 13969 ave 13969 max 13969 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 2.6108e+06 ave 2.6108e+06 max 2.6108e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 2610798 Ave neighs/atom = 652.699 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 333.290281818159, Press = -0.840541562737083 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 16.56 | 16.56 | 16.56 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 28000 -11347.453 -11347.453 -11516.806 -11516.806 327.62501 327.62501 66510.406 66510.406 -157.35479 -157.35479 29000 -11340.333 -11340.333 -11515.921 -11515.921 339.68744 339.68744 66502.261 66502.261 91.292389 91.292389 Loop time of 51.7329 on 1 procs for 1000 steps with 4000 atoms Performance: 1.670 ns/day, 14.370 hours/ns, 19.330 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 51.466 | 51.466 | 51.466 | 0.0 | 99.48 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.082245 | 0.082245 | 0.082245 | 0.0 | 0.16 Output | 5.7936e-05 | 5.7936e-05 | 5.7936e-05 | 0.0 | 0.00 Modify | 0.15915 | 0.15915 | 0.15915 | 0.0 | 0.31 Other | | 0.02516 | | | 0.05 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 13969 ave 13969 max 13969 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 2.60907e+06 ave 2.60907e+06 max 2.60907e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 2609070 Ave neighs/atom = 652.268 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 333.381301850103, Press = 1.43902265704838 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 16.56 | 16.56 | 16.56 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 29000 -11340.333 -11340.333 -11515.921 -11515.921 339.68744 339.68744 66502.261 66502.261 91.292389 91.292389 30000 -11346.893 -11346.893 -11517.615 -11517.615 330.27326 330.27326 66516.065 66516.065 -225.46223 -225.46223 Loop time of 51.5582 on 1 procs for 1000 steps with 4000 atoms Performance: 1.676 ns/day, 14.322 hours/ns, 19.396 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 51.294 | 51.294 | 51.294 | 0.0 | 99.49 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.082054 | 0.082054 | 0.082054 | 0.0 | 0.16 Output | 3.2902e-05 | 3.2902e-05 | 3.2902e-05 | 0.0 | 0.00 Modify | 0.15853 | 0.15853 | 0.15853 | 0.0 | 0.31 Other | | 0.0236 | | | 0.05 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 13969 ave 13969 max 13969 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 2.60942e+06 ave 2.60942e+06 max 2.60942e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 2609418 Ave neighs/atom = 652.355 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 333.410637875565, Press = -1.11625027097245 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 16.56 | 16.56 | 16.56 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 30000 -11346.893 -11346.893 -11517.615 -11517.615 330.27326 330.27326 66516.065 66516.065 -225.46223 -225.46223 31000 -11349.32 -11349.32 -11519.513 -11519.513 329.2499 329.2499 66462.904 66462.904 289.00111 289.00111 Loop time of 51.8428 on 1 procs for 1000 steps with 4000 atoms Performance: 1.667 ns/day, 14.401 hours/ns, 19.289 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 51.578 | 51.578 | 51.578 | 0.0 | 99.49 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.082281 | 0.082281 | 0.082281 | 0.0 | 0.16 Output | 3.4094e-05 | 3.4094e-05 | 3.4094e-05 | 0.0 | 0.00 Modify | 0.15928 | 0.15928 | 0.15928 | 0.0 | 0.31 Other | | 0.02353 | | | 0.05 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 13969 ave 13969 max 13969 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 2.60887e+06 ave 2.60887e+06 max 2.60887e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 2608870 Ave neighs/atom = 652.217 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 333.458082832428, Press = 2.20319879284663 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 16.56 | 16.56 | 16.56 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 31000 -11349.32 -11349.32 -11519.513 -11519.513 329.2499 329.2499 66462.904 66462.904 289.00111 289.00111 32000 -11341.304 -11341.304 -11515.45 -11515.45 336.89712 336.89712 66560.641 66560.641 -567.076 -567.076 Loop time of 51.7551 on 1 procs for 1000 steps with 4000 atoms Performance: 1.669 ns/day, 14.376 hours/ns, 19.322 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 51.492 | 51.492 | 51.492 | 0.0 | 99.49 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.081693 | 0.081693 | 0.081693 | 0.0 | 0.16 Output | 3.2902e-05 | 3.2902e-05 | 3.2902e-05 | 0.0 | 0.00 Modify | 0.15818 | 0.15818 | 0.15818 | 0.0 | 0.31 Other | | 0.02346 | | | 0.05 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 13969 ave 13969 max 13969 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 2.61145e+06 ave 2.61145e+06 max 2.61145e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 2611448 Ave neighs/atom = 652.862 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 333.432259869574, Press = -1.9773136571267 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 16.56 | 16.56 | 16.56 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 32000 -11341.304 -11341.304 -11515.45 -11515.45 336.89712 336.89712 66560.641 66560.641 -567.076 -567.076 33000 -11346.031 -11346.031 -11517.863 -11517.863 332.42148 332.42148 66464.874 66464.874 364.13909 364.13909 Loop time of 51.6558 on 1 procs for 1000 steps with 4000 atoms Performance: 1.673 ns/day, 14.349 hours/ns, 19.359 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 51.392 | 51.392 | 51.392 | 0.0 | 99.49 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.081694 | 0.081694 | 0.081694 | 0.0 | 0.16 Output | 3.2902e-05 | 3.2902e-05 | 3.2902e-05 | 0.0 | 0.00 Modify | 0.15892 | 0.15892 | 0.15892 | 0.0 | 0.31 Other | | 0.0236 | | | 0.05 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 13969 ave 13969 max 13969 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 2.60708e+06 ave 2.60708e+06 max 2.60708e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 2607078 Ave neighs/atom = 651.769 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 333.471571024255, Press = 1.2148638183247 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 16.56 | 16.56 | 16.56 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 33000 -11346.031 -11346.031 -11517.863 -11517.863 332.42148 332.42148 66464.874 66464.874 364.13909 364.13909 34000 -11340.587 -11340.587 -11514.19 -11514.19 335.84605 335.84605 66529.591 66529.591 -141.27178 -141.27178 Loop time of 51.7769 on 1 procs for 1000 steps with 4000 atoms Performance: 1.669 ns/day, 14.382 hours/ns, 19.314 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 51.509 | 51.509 | 51.509 | 0.0 | 99.48 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.082022 | 0.082022 | 0.082022 | 0.0 | 0.16 Output | 2.5034e-05 | 2.5034e-05 | 2.5034e-05 | 0.0 | 0.00 Modify | 0.15953 | 0.15953 | 0.15953 | 0.0 | 0.31 Other | | 0.02643 | | | 0.05 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 13969 ave 13969 max 13969 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 2.61097e+06 ave 2.61097e+06 max 2.61097e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 2610968 Ave neighs/atom = 652.742 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 333.490819987883, Press = -0.173157272114406 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 16.56 | 16.56 | 16.56 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 34000 -11340.587 -11340.587 -11514.19 -11514.19 335.84605 335.84605 66529.591 66529.591 -141.27178 -141.27178 35000 -11348.472 -11348.472 -11518.888 -11518.888 329.6813 329.6813 66471.741 66471.741 222.39377 222.39377 Loop time of 51.5918 on 1 procs for 1000 steps with 4000 atoms Performance: 1.675 ns/day, 14.331 hours/ns, 19.383 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 51.327 | 51.327 | 51.327 | 0.0 | 99.49 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.082258 | 0.082258 | 0.082258 | 0.0 | 0.16 Output | 2.5988e-05 | 2.5988e-05 | 2.5988e-05 | 0.0 | 0.00 Modify | 0.15907 | 0.15907 | 0.15907 | 0.0 | 0.31 Other | | 0.0237 | | | 0.05 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 13969 ave 13969 max 13969 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 2.60839e+06 ave 2.60839e+06 max 2.60839e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 2608392 Ave neighs/atom = 652.098 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 333.533987500777, Press = 1.10752888079923 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 16.56 | 16.56 | 16.56 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 35000 -11348.472 -11348.472 -11518.888 -11518.888 329.6813 329.6813 66471.741 66471.741 222.39377 222.39377 36000 -11348.988 -11348.988 -11518.896 -11518.896 328.69796 328.69796 66515.735 66515.735 -269.9391 -269.9391 Loop time of 51.4133 on 1 procs for 1000 steps with 4000 atoms Performance: 1.681 ns/day, 14.281 hours/ns, 19.450 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 51.15 | 51.15 | 51.15 | 0.0 | 99.49 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.081724 | 0.081724 | 0.081724 | 0.0 | 0.16 Output | 3.4094e-05 | 3.4094e-05 | 3.4094e-05 | 0.0 | 0.00 Modify | 0.15809 | 0.15809 | 0.15809 | 0.0 | 0.31 Other | | 0.0236 | | | 0.05 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 13969 ave 13969 max 13969 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 2.61076e+06 ave 2.61076e+06 max 2.61076e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 2610762 Ave neighs/atom = 652.691 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 333.509965510689, Press = -0.904855194483397 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 16.56 | 16.56 | 16.56 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 36000 -11348.988 -11348.988 -11518.896 -11518.896 328.69796 328.69796 66515.735 66515.735 -269.9391 -269.9391 37000 -11343.872 -11343.872 -11518.042 -11518.042 336.94393 336.94393 66426.037 66426.037 831.99166 831.99166 Loop time of 51.6145 on 1 procs for 1000 steps with 4000 atoms Performance: 1.674 ns/day, 14.337 hours/ns, 19.374 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 51.349 | 51.349 | 51.349 | 0.0 | 99.49 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.082046 | 0.082046 | 0.082046 | 0.0 | 0.16 Output | 5.1975e-05 | 5.1975e-05 | 5.1975e-05 | 0.0 | 0.00 Modify | 0.15922 | 0.15922 | 0.15922 | 0.0 | 0.31 Other | | 0.02379 | | | 0.05 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 13969 ave 13969 max 13969 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 2.60943e+06 ave 2.60943e+06 max 2.60943e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 2609426 Ave neighs/atom = 652.356 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 333.444590823553, Press = 2.47782831892324 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 16.56 | 16.56 | 16.56 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 37000 -11343.872 -11343.872 -11518.042 -11518.042 336.94393 336.94393 66426.037 66426.037 831.99166 831.99166 38000 -11347.482 -11347.482 -11519.897 -11519.897 333.54864 333.54864 66562.219 66562.219 -792.96559 -792.96559 Loop time of 51.6112 on 1 procs for 1000 steps with 4000 atoms Performance: 1.674 ns/day, 14.336 hours/ns, 19.376 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 51.348 | 51.348 | 51.348 | 0.0 | 99.49 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.081574 | 0.081574 | 0.081574 | 0.0 | 0.16 Output | 3.1948e-05 | 3.1948e-05 | 3.1948e-05 | 0.0 | 0.00 Modify | 0.15841 | 0.15841 | 0.15841 | 0.0 | 0.31 Other | | 0.02352 | | | 0.05 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 13969 ave 13969 max 13969 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 2.61296e+06 ave 2.61296e+06 max 2.61296e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 2612956 Ave neighs/atom = 653.239 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 333.400899112939, Press = -1.04236271898096 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 16.56 | 16.56 | 16.56 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 38000 -11347.482 -11347.482 -11519.897 -11519.897 333.54864 333.54864 66562.219 66562.219 -792.96559 -792.96559 39000 -11341.175 -11341.175 -11513.981 -11513.981 334.30597 334.30597 66453.001 66453.001 664.22056 664.22056 Loop time of 51.4601 on 1 procs for 1000 steps with 4000 atoms Performance: 1.679 ns/day, 14.294 hours/ns, 19.433 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 51.196 | 51.196 | 51.196 | 0.0 | 99.49 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.081712 | 0.081712 | 0.081712 | 0.0 | 0.16 Output | 3.2902e-05 | 3.2902e-05 | 3.2902e-05 | 0.0 | 0.00 Modify | 0.15835 | 0.15835 | 0.15835 | 0.0 | 0.31 Other | | 0.02357 | | | 0.05 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 13969 ave 13969 max 13969 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 2.60726e+06 ave 2.60726e+06 max 2.60726e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 2607264 Ave neighs/atom = 651.816 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 333.406896963503, Press = 1.25098618907486 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 16.56 | 16.56 | 16.56 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 39000 -11341.175 -11341.175 -11513.981 -11513.981 334.30597 334.30597 66453.001 66453.001 664.22056 664.22056 40000 -11346.813 -11346.813 -11520.467 -11520.467 335.94383 335.94383 66549.609 66549.609 -637.5674 -637.5674 Loop time of 52.1509 on 1 procs for 1000 steps with 4000 atoms Performance: 1.657 ns/day, 14.486 hours/ns, 19.175 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 51.885 | 51.885 | 51.885 | 0.0 | 99.49 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.082392 | 0.082392 | 0.082392 | 0.0 | 0.16 Output | 3.2902e-05 | 3.2902e-05 | 3.2902e-05 | 0.0 | 0.00 Modify | 0.15956 | 0.15956 | 0.15956 | 0.0 | 0.31 Other | | 0.02398 | | | 0.05 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 13969 ave 13969 max 13969 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 2.61201e+06 ave 2.61201e+06 max 2.61201e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 2612008 Ave neighs/atom = 653.002 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 333.346933001378, Press = -0.45412911965326 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 16.56 | 16.56 | 16.56 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 40000 -11346.813 -11346.813 -11520.467 -11520.467 335.94383 335.94383 66549.609 66549.609 -637.5674 -637.5674 41000 -11347.745 -11347.745 -11518.057 -11518.057 329.48065 329.48065 66451.738 66451.738 477.94931 477.94931 Loop time of 50.5946 on 1 procs for 1000 steps with 4000 atoms Performance: 1.708 ns/day, 14.054 hours/ns, 19.765 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 50.334 | 50.334 | 50.334 | 0.0 | 99.48 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.080945 | 0.080945 | 0.080945 | 0.0 | 0.16 Output | 3.2902e-05 | 3.2902e-05 | 3.2902e-05 | 0.0 | 0.00 Modify | 0.15639 | 0.15639 | 0.15639 | 0.0 | 0.31 Other | | 0.0234 | | | 0.05 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 13969 ave 13969 max 13969 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 2.60798e+06 ave 2.60798e+06 max 2.60798e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 2607978 Ave neighs/atom = 651.995 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 333.324636442359, Press = 0.704858069772079 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 16.56 | 16.56 | 16.56 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 41000 -11347.745 -11347.745 -11518.057 -11518.057 329.48065 329.48065 66451.738 66451.738 477.94931 477.94931 42000 -11343.859 -11343.859 -11519.242 -11519.242 339.29023 339.29023 66537.682 66537.682 -455.95234 -455.95234 Loop time of 50.0137 on 1 procs for 1000 steps with 4000 atoms Performance: 1.728 ns/day, 13.893 hours/ns, 19.995 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 49.755 | 49.755 | 49.755 | 0.0 | 99.48 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.079845 | 0.079845 | 0.079845 | 0.0 | 0.16 Output | 2.5988e-05 | 2.5988e-05 | 2.5988e-05 | 0.0 | 0.00 Modify | 0.1553 | 0.1553 | 0.1553 | 0.0 | 0.31 Other | | 0.02312 | | | 0.05 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 13969 ave 13969 max 13969 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 2.61215e+06 ave 2.61215e+06 max 2.61215e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 2612146 Ave neighs/atom = 653.037 Neighbor list builds = 0 Dangerous builds = 0 if "${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 66499.8986102612 print "LAMMPS calculation completed" LAMMPS calculation completed quit 0