# 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 ${neigh_skin} bin neighbor 2 bin # create a supercell with cubic lattice (fcc, bcc, sc, or diamond) # using 10*10*10 conventional (orthogonal) unit cells variable latticeconst_converted equal 3.521391734480858*${_u_distance} variable latticeconst_converted equal 3.521391734480858*1 lattice fcc ${latticeconst_converted} lattice fcc 3.52139173448086 Lattice spacing in x,y,z = 3.52139 3.52139 3.52139 region simbox block 0 10 0 10 0 10 units lattice create_box 1 simbox Created orthogonal box = (0 0 0) to (35.2139 35.2139 35.2139) 1 by 1 by 1 MPI processor grid create_atoms 1 box Created 4000 atoms create_atoms CPU = 0.000436783 secs variable mass_converted equal 58.6934*${_u_mass} variable mass_converted equal 58.6934*1 # specify which KIM Model to use pair_style meam/c pair_coeff * * ./SM_770142935022_000-files/b'library.NiTi_ko.meam' Ni Ti ./SM_770142935022_000-files/b'NiTi_ko.meam' Ni mass 1 ${mass_converted} mass 1 58.6934 # initial volume variable v equal vol # assign formula variable V0 equal ${v} # evaluate initial value variable V0 equal 43665.9608973572 variable V0_metal equal ${V0}/(${_u_distance}*${_u_distance}*${_u_distance}) variable V0_metal equal 43665.9608973572/(${_u_distance}*${_u_distance}*${_u_distance}) variable V0_metal equal 43665.9608973572/(1*${_u_distance}*${_u_distance}) variable V0_metal equal 43665.9608973572/(1*1*${_u_distance}) variable V0_metal equal 43665.9608973572/(1*1*1) variable V0_metal_times1000 equal ${V0_metal}*1000 variable V0_metal_times1000 equal 43665.9608973572*1000 print "Initial system volume: ${V0_metal} Angstroms^3" Initial system volume: 43665.9608973572 Angstroms^3 # set the time step to 0.001 picoseconds variable timestep_converted equal 0.001*${_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 ghost atom cutoff = 7 binsize = 3.5, bins = 11 11 11 2 neighbor lists, perpetual/occasional/extra = 2 0 0 (1) pair meam/c, perpetual attributes: full, newton on pair build: full/bin/atomonly stencil: full/bin/3d bin: standard (2) pair meam/c, perpetual, half/full from (1) attributes: half, newton on pair build: halffull/newton stencil: none bin: none Per MPI rank memory allocation (min/avg/max) = 18.72 | 18.72 | 18.72 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 0 -17627.791 -17627.791 -17800 -17800 333.15 333.15 43665.961 43665.961 4212.4335 4212.4335 1000 -17443.958 -17443.958 -17617.631 -17617.631 335.98317 335.98317 44231.265 44231.265 -1099.1382 -1099.1382 Loop time of 186.404 on 1 procs for 1000 steps with 4000 atoms Performance: 0.464 ns/day, 51.779 hours/ns, 5.365 timesteps/s 38.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 185.95 | 185.95 | 185.95 | 0.0 | 99.75 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.099696 | 0.099696 | 0.099696 | 0.0 | 0.05 Output | 3.7909e-05 | 3.7909e-05 | 3.7909e-05 | 0.0 | 0.00 Modify | 0.33802 | 0.33802 | 0.33802 | 0.0 | 0.18 Other | | 0.02002 | | | 0.01 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: 268000 ave 268000 max 268000 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 = ${P}" flag: Temp = 0, Press = 0 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.78 | 18.78 | 18.78 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 1000 -17443.958 -17443.958 -17617.631 -17617.631 335.98317 335.98317 44231.265 44231.265 -1099.1382 -1099.1382 2000 -17454.558 -17454.558 -17627.461 -17627.461 334.49271 334.49271 44205.753 44205.753 -961.70987 -961.70987 Loop time of 179.191 on 1 procs for 1000 steps with 4000 atoms Performance: 0.482 ns/day, 49.775 hours/ns, 5.581 timesteps/s 39.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 178.73 | 178.73 | 178.73 | 0.0 | 99.75 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.10203 | 0.10203 | 0.10203 | 0.0 | 0.06 Output | 4.4107e-05 | 4.4107e-05 | 4.4107e-05 | 0.0 | 0.00 Modify | 0.33445 | 0.33445 | 0.33445 | 0.0 | 0.19 Other | | 0.02026 | | | 0.01 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6139 ave 6139 max 6139 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 270533 ave 270533 max 270533 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 541066 ave 541066 max 541066 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 541066 Ave neighs/atom = 135.267 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 0, Press = 0 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.78 | 18.78 | 18.78 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 2000 -17454.558 -17454.558 -17627.461 -17627.461 334.49271 334.49271 44205.753 44205.753 -961.70987 -961.70987 3000 -17453.399 -17453.399 -17622.943 -17622.943 327.99346 327.99346 44171.573 44171.573 747.49908 747.49908 Loop time of 178.144 on 1 procs for 1000 steps with 4000 atoms Performance: 0.485 ns/day, 49.485 hours/ns, 5.613 timesteps/s 39.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 177.48 | 177.48 | 177.48 | 0.0 | 99.63 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.15216 | 0.15216 | 0.15216 | 0.0 | 0.09 Output | 3.5048e-05 | 3.5048e-05 | 3.5048e-05 | 0.0 | 0.00 Modify | 0.46872 | 0.46872 | 0.46872 | 0.0 | 0.26 Other | | 0.0402 | | | 0.02 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6162 ave 6162 max 6162 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 270452 ave 270452 max 270452 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 540904 ave 540904 max 540904 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 540904 Ave neighs/atom = 135.226 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 0, Press = 0 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.78 | 18.78 | 18.78 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 3000 -17453.399 -17453.399 -17622.943 -17622.943 327.99346 327.99346 44171.573 44171.573 747.49908 747.49908 4000 -17451.167 -17451.167 -17625.231 -17625.231 336.73855 336.73855 44179.489 44179.489 391.43276 391.43276 Loop time of 176.849 on 1 procs for 1000 steps with 4000 atoms Performance: 0.489 ns/day, 49.125 hours/ns, 5.655 timesteps/s 40.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 176.44 | 176.44 | 176.44 | 0.0 | 99.77 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.081994 | 0.081994 | 0.081994 | 0.0 | 0.05 Output | 4.6015e-05 | 4.6015e-05 | 4.6015e-05 | 0.0 | 0.00 Modify | 0.28673 | 0.28673 | 0.28673 | 0.0 | 0.16 Other | | 0.04005 | | | 0.02 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6148 ave 6148 max 6148 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 270622 ave 270622 max 270622 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 541244 ave 541244 max 541244 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 541244 Ave neighs/atom = 135.311 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 0, Press = 0 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.78 | 18.78 | 18.78 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 4000 -17451.167 -17451.167 -17625.231 -17625.231 336.73855 336.73855 44179.489 44179.489 391.43276 391.43276 5000 -17456.257 -17456.257 -17628.396 -17628.396 333.0137 333.0137 44193.812 44193.812 -605.8283 -605.8283 Loop time of 176.235 on 1 procs for 1000 steps with 4000 atoms Performance: 0.490 ns/day, 48.954 hours/ns, 5.674 timesteps/s 40.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 175.7 | 175.7 | 175.7 | 0.0 | 99.69 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.061455 | 0.061455 | 0.061455 | 0.0 | 0.03 Output | 5.2929e-05 | 5.2929e-05 | 5.2929e-05 | 0.0 | 0.00 Modify | 0.45793 | 0.45793 | 0.45793 | 0.0 | 0.26 Other | | 0.01995 | | | 0.01 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6169 ave 6169 max 6169 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 270622 ave 270622 max 270622 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 541244 ave 541244 max 541244 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 541244 Ave neighs/atom = 135.311 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 331.166240513368, Press = -562.092678832401 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.78 | 18.78 | 18.78 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 5000 -17456.257 -17456.257 -17628.396 -17628.396 333.0137 333.0137 44193.812 44193.812 -605.8283 -605.8283 6000 -17450.116 -17450.116 -17623.948 -17623.948 336.2898 336.2898 44234.89 44234.89 -1858.433 -1858.433 Loop time of 171.411 on 1 procs for 1000 steps with 4000 atoms Performance: 0.504 ns/day, 47.614 hours/ns, 5.834 timesteps/s 41.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 170.81 | 170.81 | 170.81 | 0.0 | 99.65 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.1222 | 0.1222 | 0.1222 | 0.0 | 0.07 Output | 3.4094e-05 | 3.4094e-05 | 3.4094e-05 | 0.0 | 0.00 Modify | 0.45425 | 0.45425 | 0.45425 | 0.0 | 0.27 Other | | 0.02038 | | | 0.01 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6143 ave 6143 max 6143 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 270535 ave 270535 max 270535 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 541070 ave 541070 max 541070 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 541070 Ave neighs/atom = 135.268 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 332.563823113073, Press = 24.0124569581417 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.78 | 18.78 | 18.78 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 6000 -17450.116 -17450.116 -17623.948 -17623.948 336.2898 336.2898 44234.89 44234.89 -1858.433 -1858.433 7000 -17456.609 -17456.609 -17632.12 -17632.12 339.53748 339.53748 44120.874 44120.874 2212.4728 2212.4728 Loop time of 165.974 on 1 procs for 1000 steps with 4000 atoms Performance: 0.521 ns/day, 46.104 hours/ns, 6.025 timesteps/s 42.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 165.33 | 165.33 | 165.33 | 0.0 | 99.61 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.12241 | 0.12241 | 0.12241 | 0.0 | 0.07 Output | 3.5048e-05 | 3.5048e-05 | 3.5048e-05 | 0.0 | 0.00 Modify | 0.45295 | 0.45295 | 0.45295 | 0.0 | 0.27 Other | | 0.07026 | | | 0.04 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6162 ave 6162 max 6162 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 270472 ave 270472 max 270472 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 540944 ave 540944 max 540944 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 540944 Ave neighs/atom = 135.236 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 332.921266085955, Press = 16.8435369645587 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.78 | 18.78 | 18.78 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 7000 -17456.609 -17456.609 -17632.12 -17632.12 339.53748 339.53748 44120.874 44120.874 2212.4728 2212.4728 8000 -17451.369 -17451.369 -17626.328 -17626.328 338.46897 338.46897 44173.102 44173.102 492.69333 492.69333 Loop time of 163.968 on 1 procs for 1000 steps with 4000 atoms Performance: 0.527 ns/day, 45.547 hours/ns, 6.099 timesteps/s 43.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 163.5 | 163.5 | 163.5 | 0.0 | 99.72 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.10102 | 0.10102 | 0.10102 | 0.0 | 0.06 Output | 3.2902e-05 | 3.2902e-05 | 3.2902e-05 | 0.0 | 0.00 Modify | 0.30393 | 0.30393 | 0.30393 | 0.0 | 0.19 Other | | 0.06037 | | | 0.04 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6122 ave 6122 max 6122 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 270684 ave 270684 max 270684 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 541368 ave 541368 max 541368 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 541368 Ave neighs/atom = 135.342 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 332.94566981617, Press = -19.6739102716086 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.78 | 18.78 | 18.78 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 8000 -17451.369 -17451.369 -17626.328 -17626.328 338.46897 338.46897 44173.102 44173.102 492.69333 492.69333 9000 -17453.692 -17453.692 -17627.651 -17627.651 336.53704 336.53704 44216.726 44216.726 -1386.2907 -1386.2907 Loop time of 163.634 on 1 procs for 1000 steps with 4000 atoms Performance: 0.528 ns/day, 45.454 hours/ns, 6.111 timesteps/s 43.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 163.04 | 163.04 | 163.04 | 0.0 | 99.64 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.06204 | 0.06204 | 0.06204 | 0.0 | 0.04 Output | 3.4094e-05 | 3.4094e-05 | 3.4094e-05 | 0.0 | 0.00 Modify | 0.47438 | 0.47438 | 0.47438 | 0.0 | 0.29 Other | | 0.06003 | | | 0.04 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6213 ave 6213 max 6213 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 270570 ave 270570 max 270570 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 541140 ave 541140 max 541140 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 541140 Ave neighs/atom = 135.285 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 332.891820495308, Press = -7.4430713632412 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.78 | 18.78 | 18.78 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 9000 -17453.692 -17453.692 -17627.651 -17627.651 336.53704 336.53704 44216.726 44216.726 -1386.2907 -1386.2907 10000 -17454.572 -17454.572 -17626.207 -17626.207 332.038 332.038 44187.125 44187.125 -115.63944 -115.63944 Loop time of 163.707 on 1 procs for 1000 steps with 4000 atoms Performance: 0.528 ns/day, 45.474 hours/ns, 6.108 timesteps/s 43.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 163.26 | 163.26 | 163.26 | 0.0 | 99.73 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.1009 | 0.1009 | 0.1009 | 0.0 | 0.06 Output | 3.3855e-05 | 3.3855e-05 | 3.3855e-05 | 0.0 | 0.00 Modify | 0.28368 | 0.28368 | 0.28368 | 0.0 | 0.17 Other | | 0.06004 | | | 0.04 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6077 ave 6077 max 6077 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 270505 ave 270505 max 270505 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 541010 ave 541010 max 541010 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 541010 Ave neighs/atom = 135.252 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 333.001293049541, Press = 1.01199290634102 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.78 | 18.78 | 18.78 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 10000 -17454.572 -17454.572 -17626.207 -17626.207 332.038 332.038 44187.125 44187.125 -115.63944 -115.63944 11000 -17449.6 -17449.6 -17621.646 -17621.646 332.83651 332.83651 44160.105 44160.105 1446.3358 1446.3358 Loop time of 163.343 on 1 procs for 1000 steps with 4000 atoms Performance: 0.529 ns/day, 45.373 hours/ns, 6.122 timesteps/s 43.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 162.88 | 162.88 | 162.88 | 0.0 | 99.72 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.14177 | 0.14177 | 0.14177 | 0.0 | 0.09 Output | 3.6955e-05 | 3.6955e-05 | 3.6955e-05 | 0.0 | 0.00 Modify | 0.28326 | 0.28326 | 0.28326 | 0.0 | 0.17 Other | | 0.0401 | | | 0.02 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6187 ave 6187 max 6187 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 270556 ave 270556 max 270556 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 541112 ave 541112 max 541112 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 541112 Ave neighs/atom = 135.278 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 333.286904811374, Press = -5.10650133659486 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.78 | 18.78 | 18.78 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 11000 -17449.6 -17449.6 -17621.646 -17621.646 332.83651 332.83651 44160.105 44160.105 1446.3358 1446.3358 12000 -17451.263 -17451.263 -17623.94 -17623.94 334.05585 334.05585 44227.469 44227.469 -1561.5997 -1561.5997 Loop time of 163.64 on 1 procs for 1000 steps with 4000 atoms Performance: 0.528 ns/day, 45.456 hours/ns, 6.111 timesteps/s 43.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 163.32 | 163.32 | 163.32 | 0.0 | 99.80 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.061461 | 0.061461 | 0.061461 | 0.0 | 0.04 Output | 3.3855e-05 | 3.3855e-05 | 3.3855e-05 | 0.0 | 0.00 Modify | 0.20292 | 0.20292 | 0.20292 | 0.0 | 0.12 Other | | 0.05992 | | | 0.04 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6127 ave 6127 max 6127 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 270621 ave 270621 max 270621 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 541242 ave 541242 max 541242 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 541242 Ave neighs/atom = 135.31 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 333.192104805841, Press = -14.9935934006861 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.78 | 18.78 | 18.78 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 12000 -17451.263 -17451.263 -17623.94 -17623.94 334.05585 334.05585 44227.469 44227.469 -1561.5997 -1561.5997 13000 -17454.402 -17454.402 -17628.014 -17628.014 335.86333 335.86333 44233.895 44233.895 -2153.1545 -2153.1545 Loop time of 164.764 on 1 procs for 1000 steps with 4000 atoms Performance: 0.524 ns/day, 45.768 hours/ns, 6.069 timesteps/s 43.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 164.15 | 164.15 | 164.15 | 0.0 | 99.63 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.14204 | 0.14204 | 0.14204 | 0.0 | 0.09 Output | 3.4094e-05 | 3.4094e-05 | 3.4094e-05 | 0.0 | 0.00 Modify | 0.4305 | 0.4305 | 0.4305 | 0.0 | 0.26 Other | | 0.04037 | | | 0.02 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6154 ave 6154 max 6154 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 270524 ave 270524 max 270524 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 541048 ave 541048 max 541048 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 541048 Ave neighs/atom = 135.262 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 333.286400116249, Press = 2.18591823822058 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.78 | 18.78 | 18.78 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 13000 -17454.402 -17454.402 -17628.014 -17628.014 335.86333 335.86333 44233.895 44233.895 -2153.1545 -2153.1545 14000 -17449.296 -17449.296 -17623.096 -17623.096 336.22667 336.22667 44169.541 44169.541 1000.494 1000.494 Loop time of 163.578 on 1 procs for 1000 steps with 4000 atoms Performance: 0.528 ns/day, 45.438 hours/ns, 6.113 timesteps/s 43.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 163.21 | 163.21 | 163.21 | 0.0 | 99.78 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.071334 | 0.071334 | 0.071334 | 0.0 | 0.04 Output | 3.4094e-05 | 3.4094e-05 | 3.4094e-05 | 0.0 | 0.00 Modify | 0.27373 | 0.27373 | 0.27373 | 0.0 | 0.17 Other | | 0.02037 | | | 0.01 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6144 ave 6144 max 6144 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 270434 ave 270434 max 270434 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 540868 ave 540868 max 540868 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 540868 Ave neighs/atom = 135.217 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 333.292164099958, Press = 1.67707653407559 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.78 | 18.78 | 18.78 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 14000 -17449.296 -17449.296 -17623.096 -17623.096 336.22667 336.22667 44169.541 44169.541 1000.494 1000.494 15000 -17453.241 -17453.241 -17625.876 -17625.876 333.97305 333.97305 44172.385 44172.385 577.5349 577.5349 Loop time of 162.401 on 1 procs for 1000 steps with 4000 atoms Performance: 0.532 ns/day, 45.111 hours/ns, 6.158 timesteps/s 43.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 161.9 | 161.9 | 161.9 | 0.0 | 99.69 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.081998 | 0.081998 | 0.081998 | 0.0 | 0.05 Output | 3.3855e-05 | 3.3855e-05 | 3.3855e-05 | 0.0 | 0.00 Modify | 0.40028 | 0.40028 | 0.40028 | 0.0 | 0.25 Other | | 0.02031 | | | 0.01 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6183 ave 6183 max 6183 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 270631 ave 270631 max 270631 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 541262 ave 541262 max 541262 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 541262 Ave neighs/atom = 135.315 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 333.477020430549, Press = -4.62370077459709 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.78 | 18.78 | 18.78 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 15000 -17453.241 -17453.241 -17625.876 -17625.876 333.97305 333.97305 44172.385 44172.385 577.5349 577.5349 16000 -17446.644 -17446.644 -17623.539 -17623.539 342.2164 342.2164 44229.498 44229.498 -1476.6338 -1476.6338 Loop time of 163.603 on 1 procs for 1000 steps with 4000 atoms Performance: 0.528 ns/day, 45.445 hours/ns, 6.112 timesteps/s 43.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 163.14 | 163.14 | 163.14 | 0.0 | 99.72 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.081395 | 0.081395 | 0.081395 | 0.0 | 0.05 Output | 3.3855e-05 | 3.3855e-05 | 3.3855e-05 | 0.0 | 0.00 Modify | 0.34325 | 0.34325 | 0.34325 | 0.0 | 0.21 Other | | 0.03981 | | | 0.02 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6152 ave 6152 max 6152 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 270630 ave 270630 max 270630 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 541260 ave 541260 max 541260 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 541260 Ave neighs/atom = 135.315 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 333.534295255346, Press = -2.24781766829734 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.78 | 18.78 | 18.78 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 16000 -17446.644 -17446.644 -17623.539 -17623.539 342.2164 342.2164 44229.498 44229.498 -1476.6338 -1476.6338 17000 -17451.774 -17451.774 -17624.989 -17624.989 335.0961 335.0961 44187.347 44187.347 99.308385 99.308385 Loop time of 161.639 on 1 procs for 1000 steps with 4000 atoms Performance: 0.535 ns/day, 44.900 hours/ns, 6.187 timesteps/s 43.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 161.06 | 161.06 | 161.06 | 0.0 | 99.64 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.061398 | 0.061398 | 0.061398 | 0.0 | 0.04 Output | 3.4094e-05 | 3.4094e-05 | 3.4094e-05 | 0.0 | 0.00 Modify | 0.41331 | 0.41331 | 0.41331 | 0.0 | 0.26 Other | | 0.1001 | | | 0.06 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6164 ave 6164 max 6164 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 270556 ave 270556 max 270556 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 541112 ave 541112 max 541112 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 541112 Ave neighs/atom = 135.278 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 333.631261072494, Press = 4.78403156987511 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.78 | 18.78 | 18.78 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 17000 -17451.774 -17451.774 -17624.989 -17624.989 335.0961 335.0961 44187.347 44187.347 99.308385 99.308385 18000 -17453.054 -17453.054 -17627.106 -17627.106 336.71587 336.71587 44108.219 44108.219 3146.6662 3146.6662 Loop time of 162.878 on 1 procs for 1000 steps with 4000 atoms Performance: 0.530 ns/day, 45.244 hours/ns, 6.140 timesteps/s 43.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 162.26 | 162.26 | 162.26 | 0.0 | 99.62 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.11169 | 0.11169 | 0.11169 | 0.0 | 0.07 Output | 3.2902e-05 | 3.2902e-05 | 3.2902e-05 | 0.0 | 0.00 Modify | 0.46982 | 0.46982 | 0.46982 | 0.0 | 0.29 Other | | 0.04023 | | | 0.02 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6160 ave 6160 max 6160 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 270617 ave 270617 max 270617 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 541234 ave 541234 max 541234 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 541234 Ave neighs/atom = 135.309 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 333.556679027288, Press = -3.28109610585414 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.78 | 18.78 | 18.78 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 18000 -17453.054 -17453.054 -17627.106 -17627.106 336.71587 336.71587 44108.219 44108.219 3146.6662 3146.6662 19000 -17449.586 -17449.586 -17623.75 -17623.75 336.93032 336.93032 44215.499 44215.499 -902.42059 -902.42059 Loop time of 153.836 on 1 procs for 1000 steps with 4000 atoms Performance: 0.562 ns/day, 42.732 hours/ns, 6.500 timesteps/s 46.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 153.36 | 153.36 | 153.36 | 0.0 | 99.69 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.10115 | 0.10115 | 0.10115 | 0.0 | 0.07 Output | 2.718e-05 | 2.718e-05 | 2.718e-05 | 0.0 | 0.00 Modify | 0.32291 | 0.32291 | 0.32291 | 0.0 | 0.21 Other | | 0.05 | | | 0.03 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6138 ave 6138 max 6138 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 270730 ave 270730 max 270730 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 541460 ave 541460 max 541460 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 541460 Ave neighs/atom = 135.365 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 333.546449166643, Press = -3.65102376091845 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.78 | 18.78 | 18.78 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 19000 -17449.586 -17449.586 -17623.75 -17623.75 336.93032 336.93032 44215.499 44215.499 -902.42059 -902.42059 20000 -17452.067 -17452.067 -17623.041 -17623.041 330.76219 330.76219 44199.618 44199.618 -288.47225 -288.47225 Loop time of 150.028 on 1 procs for 1000 steps with 4000 atoms Performance: 0.576 ns/day, 41.674 hours/ns, 6.665 timesteps/s 47.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 149.54 | 149.54 | 149.54 | 0.0 | 99.68 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.081327 | 0.081327 | 0.081327 | 0.0 | 0.05 Output | 3.2902e-05 | 3.2902e-05 | 3.2902e-05 | 0.0 | 0.00 Modify | 0.38345 | 0.38345 | 0.38345 | 0.0 | 0.26 Other | | 0.02025 | | | 0.01 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6144 ave 6144 max 6144 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 270561 ave 270561 max 270561 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 541122 ave 541122 max 541122 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 541122 Ave neighs/atom = 135.28 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 333.457860384104, Press = 0.52795133523107 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.78 | 18.78 | 18.78 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 20000 -17452.067 -17452.067 -17623.041 -17623.041 330.76219 330.76219 44199.618 44199.618 -288.47225 -288.47225 21000 -17460.394 -17460.394 -17629.863 -17629.863 327.85042 327.85042 44139.507 44139.507 1473.0759 1473.0759 Loop time of 152.049 on 1 procs for 1000 steps with 4000 atoms Performance: 0.568 ns/day, 42.236 hours/ns, 6.577 timesteps/s 46.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 151.54 | 151.54 | 151.54 | 0.0 | 99.67 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.081643 | 0.081643 | 0.081643 | 0.0 | 0.05 Output | 3.5048e-05 | 3.5048e-05 | 3.5048e-05 | 0.0 | 0.00 Modify | 0.36357 | 0.36357 | 0.36357 | 0.0 | 0.24 Other | | 0.05991 | | | 0.04 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6146 ave 6146 max 6146 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 270564 ave 270564 max 270564 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 541128 ave 541128 max 541128 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 541128 Ave neighs/atom = 135.282 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 333.356469709024, Press = -0.0105525090466034 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.78 | 18.78 | 18.78 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 21000 -17460.394 -17460.394 -17629.863 -17629.863 327.85042 327.85042 44139.507 44139.507 1473.0759 1473.0759 22000 -17452.839 -17452.839 -17623.012 -17623.012 329.21034 329.21034 44176.652 44176.652 654.93059 654.93059 Loop time of 139.001 on 1 procs for 1000 steps with 4000 atoms Performance: 0.622 ns/day, 38.611 hours/ns, 7.194 timesteps/s 51.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 138.53 | 138.53 | 138.53 | 0.0 | 99.66 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.10131 | 0.10131 | 0.10131 | 0.0 | 0.07 Output | 3.5048e-05 | 3.5048e-05 | 3.5048e-05 | 0.0 | 0.00 Modify | 0.33287 | 0.33287 | 0.33287 | 0.0 | 0.24 Other | | 0.03996 | | | 0.03 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6131 ave 6131 max 6131 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 270596 ave 270596 max 270596 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 541192 ave 541192 max 541192 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 541192 Ave neighs/atom = 135.298 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 333.293464976496, Press = -5.10108020019807 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.78 | 18.78 | 18.78 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 22000 -17452.839 -17452.839 -17623.012 -17623.012 329.21034 329.21034 44176.652 44176.652 654.93059 654.93059 23000 -17457.397 -17457.397 -17626.366 -17626.366 326.88246 326.88246 44287.292 44287.292 -4248.2274 -4248.2274 Loop time of 134.48 on 1 procs for 1000 steps with 4000 atoms Performance: 0.642 ns/day, 37.356 hours/ns, 7.436 timesteps/s 53.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 134.16 | 134.16 | 134.16 | 0.0 | 99.76 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.061408 | 0.061408 | 0.061408 | 0.0 | 0.05 Output | 3.3855e-05 | 3.3855e-05 | 3.3855e-05 | 0.0 | 0.00 Modify | 0.22208 | 0.22208 | 0.22208 | 0.0 | 0.17 Other | | 0.03981 | | | 0.03 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6118 ave 6118 max 6118 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 270604 ave 270604 max 270604 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 541208 ave 541208 max 541208 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 541208 Ave neighs/atom = 135.302 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 333.2345870035, Press = -0.414866686336967 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.78 | 18.78 | 18.78 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 23000 -17457.397 -17457.397 -17626.366 -17626.366 326.88246 326.88246 44287.292 44287.292 -4248.2274 -4248.2274 24000 -17450.786 -17450.786 -17626.374 -17626.374 339.68778 339.68778 44175.53 44175.53 466.68294 466.68294 Loop time of 126.926 on 1 procs for 1000 steps with 4000 atoms Performance: 0.681 ns/day, 35.257 hours/ns, 7.879 timesteps/s 56.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 126.46 | 126.46 | 126.46 | 0.0 | 99.63 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.14204 | 0.14204 | 0.14204 | 0.0 | 0.11 Output | 3.2902e-05 | 3.2902e-05 | 3.2902e-05 | 0.0 | 0.00 Modify | 0.28659 | 0.28659 | 0.28659 | 0.0 | 0.23 Other | | 0.04003 | | | 0.03 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6143 ave 6143 max 6143 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 270393 ave 270393 max 270393 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 540786 ave 540786 max 540786 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 540786 Ave neighs/atom = 135.196 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 333.232058369215, Press = 2.96710208961625 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.78 | 18.78 | 18.78 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 24000 -17450.786 -17450.786 -17626.374 -17626.374 339.68778 339.68778 44175.53 44175.53 466.68294 466.68294 25000 -17455.17 -17455.17 -17628.44 -17628.44 335.20167 335.20167 44147.204 44147.204 1279.9309 1279.9309 Loop time of 127.714 on 1 procs for 1000 steps with 4000 atoms Performance: 0.677 ns/day, 35.476 hours/ns, 7.830 timesteps/s 55.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 127.33 | 127.33 | 127.33 | 0.0 | 99.70 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.10162 | 0.10162 | 0.10162 | 0.0 | 0.08 Output | 3.4094e-05 | 3.4094e-05 | 3.4094e-05 | 0.0 | 0.00 Modify | 0.24285 | 0.24285 | 0.24285 | 0.0 | 0.19 Other | | 0.04024 | | | 0.03 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6131 ave 6131 max 6131 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 270629 ave 270629 max 270629 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 541258 ave 541258 max 541258 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 541258 Ave neighs/atom = 135.315 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 333.147242692754, Press = -1.41321608208581 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.78 | 18.78 | 18.78 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 25000 -17455.17 -17455.17 -17628.44 -17628.44 335.20167 335.20167 44147.204 44147.204 1279.9309 1279.9309 26000 -17455.891 -17455.891 -17629.018 -17629.018 334.926 334.926 44204.507 44204.507 -1119.7268 -1119.7268 Loop time of 117.914 on 1 procs for 1000 steps with 4000 atoms Performance: 0.733 ns/day, 32.754 hours/ns, 8.481 timesteps/s 60.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 117.5 | 117.5 | 117.5 | 0.0 | 99.65 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.042392 | 0.042392 | 0.042392 | 0.0 | 0.04 Output | 3.4094e-05 | 3.4094e-05 | 3.4094e-05 | 0.0 | 0.00 Modify | 0.33425 | 0.33425 | 0.33425 | 0.0 | 0.28 Other | | 0.04007 | | | 0.03 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6172 ave 6172 max 6172 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 270683 ave 270683 max 270683 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 541366 ave 541366 max 541366 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 541366 Ave neighs/atom = 135.341 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 333.154669996555, Press = -2.54848073089803 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.78 | 18.78 | 18.78 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 26000 -17455.891 -17455.891 -17629.018 -17629.018 334.926 334.926 44204.507 44204.507 -1119.7268 -1119.7268 27000 -17454.33 -17454.33 -17628.918 -17628.918 337.75254 337.75254 44212.019 44212.019 -1360.0828 -1360.0828 Loop time of 108.796 on 1 procs for 1000 steps with 4000 atoms Performance: 0.794 ns/day, 30.221 hours/ns, 9.191 timesteps/s 65.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 108.43 | 108.43 | 108.43 | 0.0 | 99.66 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.10162 | 0.10162 | 0.10162 | 0.0 | 0.09 Output | 3.2902e-05 | 3.2902e-05 | 3.2902e-05 | 0.0 | 0.00 Modify | 0.20286 | 0.20286 | 0.20286 | 0.0 | 0.19 Other | | 0.06026 | | | 0.06 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6131 ave 6131 max 6131 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 270557 ave 270557 max 270557 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 541114 ave 541114 max 541114 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 541114 Ave neighs/atom = 135.279 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 333.034949111333, Press = 0.456167362068793 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.78 | 18.78 | 18.78 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 27000 -17454.33 -17454.33 -17628.918 -17628.918 337.75254 337.75254 44212.019 44212.019 -1360.0828 -1360.0828 28000 -17455.315 -17455.315 -17628.355 -17628.355 334.75776 334.75776 44151.361 44151.361 1203.3184 1203.3184 Loop time of 103.024 on 1 procs for 1000 steps with 4000 atoms Performance: 0.839 ns/day, 28.618 hours/ns, 9.706 timesteps/s 69.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 102.72 | 102.72 | 102.72 | 0.0 | 99.70 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.041916 | 0.041916 | 0.041916 | 0.0 | 0.04 Output | 3.4094e-05 | 3.4094e-05 | 3.4094e-05 | 0.0 | 0.00 Modify | 0.20272 | 0.20272 | 0.20272 | 0.0 | 0.20 Other | | 0.06037 | | | 0.06 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6142 ave 6142 max 6142 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 270484 ave 270484 max 270484 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 540968 ave 540968 max 540968 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 540968 Ave neighs/atom = 135.242 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 333.034571811265, Press = 0.216185817160323 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.78 | 18.78 | 18.78 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 28000 -17455.315 -17455.315 -17628.355 -17628.355 334.75776 334.75776 44151.361 44151.361 1203.3184 1203.3184 29000 -17449.631 -17449.631 -17621.547 -17621.547 332.58328 332.58328 44185.298 44185.298 428.23182 428.23182 Loop time of 106.311 on 1 procs for 1000 steps with 4000 atoms Performance: 0.813 ns/day, 29.531 hours/ns, 9.406 timesteps/s 67.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 105.95 | 105.95 | 105.95 | 0.0 | 99.66 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.061452 | 0.061452 | 0.061452 | 0.0 | 0.06 Output | 2.8133e-05 | 2.8133e-05 | 2.8133e-05 | 0.0 | 0.00 Modify | 0.26224 | 0.26224 | 0.26224 | 0.0 | 0.25 Other | | 0.04005 | | | 0.04 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6156 ave 6156 max 6156 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 270714 ave 270714 max 270714 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 541428 ave 541428 max 541428 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 541428 Ave neighs/atom = 135.357 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 332.950519738932, Press = -2.57101154450747 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.78 | 18.78 | 18.78 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 29000 -17449.631 -17449.631 -17621.547 -17621.547 332.58328 332.58328 44185.298 44185.298 428.23182 428.23182 30000 -17454.389 -17454.389 -17626.406 -17626.406 332.78017 332.78017 44243.993 44243.993 -2528.8134 -2528.8134 Loop time of 106.612 on 1 procs for 1000 steps with 4000 atoms Performance: 0.810 ns/day, 29.615 hours/ns, 9.380 timesteps/s 66.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 106.29 | 106.29 | 106.29 | 0.0 | 99.70 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.062076 | 0.062076 | 0.062076 | 0.0 | 0.06 Output | 2.6941e-05 | 2.6941e-05 | 2.6941e-05 | 0.0 | 0.00 Modify | 0.24166 | 0.24166 | 0.24166 | 0.0 | 0.23 Other | | 0.02001 | | | 0.02 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6180 ave 6180 max 6180 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 270626 ave 270626 max 270626 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 541252 ave 541252 max 541252 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 541252 Ave neighs/atom = 135.313 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 332.983349375641, Press = -0.763371570112203 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.78 | 18.78 | 18.78 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 30000 -17454.389 -17454.389 -17626.406 -17626.406 332.78017 332.78017 44243.993 44243.993 -2528.8134 -2528.8134 31000 -17447.562 -17447.562 -17624.129 -17624.129 341.58189 341.58189 44175.354 44175.354 670.87324 670.87324 Loop time of 108.939 on 1 procs for 1000 steps with 4000 atoms Performance: 0.793 ns/day, 30.261 hours/ns, 9.179 timesteps/s 65.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 108.59 | 108.59 | 108.59 | 0.0 | 99.68 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.061806 | 0.061806 | 0.061806 | 0.0 | 0.06 Output | 3.4094e-05 | 3.4094e-05 | 3.4094e-05 | 0.0 | 0.00 Modify | 0.2645 | 0.2645 | 0.2645 | 0.0 | 0.24 Other | | 0.02003 | | | 0.02 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6138 ave 6138 max 6138 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 270580 ave 270580 max 270580 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 541160 ave 541160 max 541160 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 541160 Ave neighs/atom = 135.29 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 333.068998243229, Press = 3.04568890305012 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.78 | 18.78 | 18.78 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 31000 -17447.562 -17447.562 -17624.129 -17624.129 341.58189 341.58189 44175.354 44175.354 670.87324 670.87324 32000 -17455.469 -17455.469 -17625.163 -17625.163 328.28321 328.28321 44149.008 44149.008 1454.3052 1454.3052 Loop time of 102.5 on 1 procs for 1000 steps with 4000 atoms Performance: 0.843 ns/day, 28.472 hours/ns, 9.756 timesteps/s 69.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 102.22 | 102.22 | 102.22 | 0.0 | 99.72 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.041614 | 0.041614 | 0.041614 | 0.0 | 0.04 Output | 3.3855e-05 | 3.3855e-05 | 3.3855e-05 | 0.0 | 0.00 Modify | 0.22167 | 0.22167 | 0.22167 | 0.0 | 0.22 Other | | 0.02005 | | | 0.02 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6130 ave 6130 max 6130 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 270684 ave 270684 max 270684 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 541368 ave 541368 max 541368 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 541368 Ave neighs/atom = 135.342 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 333.113284905, Press = -1.24902638499847 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.78 | 18.78 | 18.78 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 32000 -17455.469 -17455.469 -17625.163 -17625.163 328.28321 328.28321 44149.008 44149.008 1454.3052 1454.3052 33000 -17450.537 -17450.537 -17624.025 -17624.025 335.62384 335.62384 44199.753 44199.753 -381.57808 -381.57808 Loop time of 101.546 on 1 procs for 1000 steps with 4000 atoms Performance: 0.851 ns/day, 28.207 hours/ns, 9.848 timesteps/s 70.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 101.2 | 101.2 | 101.2 | 0.0 | 99.66 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.062482 | 0.062482 | 0.062482 | 0.0 | 0.06 Output | 3.2902e-05 | 3.2902e-05 | 3.2902e-05 | 0.0 | 0.00 Modify | 0.26079 | 0.26079 | 0.26079 | 0.0 | 0.26 Other | | 0.02031 | | | 0.02 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6134 ave 6134 max 6134 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 270701 ave 270701 max 270701 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 541402 ave 541402 max 541402 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 541402 Ave neighs/atom = 135.351 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 333.175289788882, Press = -1.34967298309852 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.78 | 18.78 | 18.78 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 33000 -17450.537 -17450.537 -17624.025 -17624.025 335.62384 335.62384 44199.753 44199.753 -381.57808 -381.57808 34000 -17451.448 -17451.448 -17625.721 -17625.721 337.14226 337.14226 44202.428 44202.428 -742.50726 -742.50726 Loop time of 100.585 on 1 procs for 1000 steps with 4000 atoms Performance: 0.859 ns/day, 27.940 hours/ns, 9.942 timesteps/s 71.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 100.26 | 100.26 | 100.26 | 0.0 | 99.68 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.041797 | 0.041797 | 0.041797 | 0.0 | 0.04 Output | 3.3855e-05 | 3.3855e-05 | 3.3855e-05 | 0.0 | 0.00 Modify | 0.2441 | 0.2441 | 0.2441 | 0.0 | 0.24 Other | | 0.04047 | | | 0.04 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6114 ave 6114 max 6114 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 270654 ave 270654 max 270654 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 541308 ave 541308 max 541308 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 541308 Ave neighs/atom = 135.327 Neighbor list builds = 0 Dangerous builds = 0 if "${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 44186.6365066914 print "LAMMPS calculation completed" LAMMPS calculation completed quit 0