# Variables that can be adjusted by kim-lammps-preprocessor to switch unit sets for # Simulator Models variable _u_distance equal 1.0 variable _u_energy equal 1.0 variable _u_mass equal 1.0 variable _u_time equal 1.0 variable _u_pressure equal 1.0 variable _u_temperature equal 1.0 # This line may be swapped out by kim-lammps-preprocessor if running against a Simulator # Model whose atom_style is not 'atomic' atom_style atomic # periodic boundary conditions along all three dimensions boundary p p p # Set neighbor skin variable neigh_skin equal 2.0*${_u_distance} variable neigh_skin equal 2.0*1 neighbor ${neigh_skin} bin neighbor 2 bin # create a supercell with cubic lattice (fcc, bcc, sc, or diamond) # using 10*10*10 conventional (orthogonal) unit cells variable latticeconst_converted equal 5.666074258089072*${_u_distance} variable latticeconst_converted equal 5.666074258089072*1 lattice fcc ${latticeconst_converted} lattice fcc 5.66607425808907 Lattice spacing in x,y,z = 5.66607 5.66607 5.66607 region simbox block 0 10 0 10 0 10 units lattice create_box 1 simbox Created orthogonal box = (0 0 0) to (56.6607 56.6607 56.6607) 1 by 1 by 1 MPI processor grid create_atoms 1 box Created 4000 atoms create_atoms CPU = 0.000480175 secs variable mass_converted equal 232.0381*${_u_mass} variable mass_converted equal 232.0381*1 # specify which KIM Model to use pair_style kim LJ_ElliottAkerson_2015_Universal__MO_959249795837_003 pair_coeff * * Th mass 1 ${mass_converted} mass 1 232.0381 # initial volume variable v equal vol # assign formula variable V0 equal ${v} # evaluate initial value variable V0 equal 181905.900235895 variable V0_metal equal ${V0}/(${_u_distance}*${_u_distance}*${_u_distance}) variable V0_metal equal 181905.900235895/(${_u_distance}*${_u_distance}*${_u_distance}) variable V0_metal equal 181905.900235895/(1*${_u_distance}*${_u_distance}) variable V0_metal equal 181905.900235895/(1*1*${_u_distance}) variable V0_metal equal 181905.900235895/(1*1*1) variable V0_metal_times1000 equal ${V0_metal}*1000 variable V0_metal_times1000 equal 181905.900235895*1000 print "Initial system volume: ${V0_metal} Angstroms^3" Initial system volume: 181905.900235895 Angstroms^3 # set the time step to 0.001 picoseconds variable timestep_converted equal 0.001*${_u_time} variable timestep_converted equal 0.001*1 timestep ${timestep_converted} timestep 0.001 variable temp_converted equal 253.15*${_u_temperature} variable temp_converted equal 253.15*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 253.15 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 253.15 ${temp_converted} ${Tdamp_converted} iso ${press_converted} ${press_converted} ${Pdamp_converted} fix ensemble all npt temp 253.15 253.15 ${Tdamp_converted} iso ${press_converted} ${press_converted} ${Pdamp_converted} fix ensemble all npt temp 253.15 253.15 0.1 iso ${press_converted} ${press_converted} ${Pdamp_converted} fix ensemble all npt temp 253.15 253.15 0.1 iso 0 ${press_converted} ${Pdamp_converted} fix ensemble all npt temp 253.15 253.15 0.1 iso 0 0 ${Pdamp_converted} fix ensemble all npt temp 253.15 253.15 0.1 iso 0 0 1 # compute the time averages of pressure, temperature, and volume, respectively # ignore the first 5000 timesteps variable etotal_metal equal etotal/${_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 "253.15 - 0.2" variable T_up equal "253.15 + 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 = 20.5307 ghost atom cutoff = 20.5307 binsize = 10.2653, bins = 6 6 6 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 20.5307 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Per MPI rank memory allocation (min/avg/max) = 18.26 | 18.26 | 18.26 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 0 -76893.592 -76893.592 -77024.448 -77024.448 253.15 253.15 181905.9 181905.9 768.48493 768.48493 1000 -76757.07 -76757.07 -76891.977 -76891.977 260.98586 260.98586 182017.41 182017.41 3539.3682 3539.3682 Loop time of 54.5362 on 1 procs for 1000 steps with 4000 atoms Performance: 1.584 ns/day, 15.149 hours/ns, 18.336 timesteps/s 38.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 53.754 | 53.754 | 53.754 | 0.0 | 98.57 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.21874 | 0.21874 | 0.21874 | 0.0 | 0.40 Output | 3.314e-05 | 3.314e-05 | 3.314e-05 | 0.0 | 0.00 Modify | 0.47729 | 0.47729 | 0.47729 | 0.0 | 0.88 Other | | 0.08601 | | | 0.16 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 17437 ave 17437 max 17437 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: 3.16e+06 ave 3.16e+06 max 3.16e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 3160000 Ave neighs/atom = 790 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 = ${P}" flag: Temp = 0, Press = 0 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.26 | 18.26 | 18.26 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 1000 -76757.07 -76757.07 -76891.977 -76891.977 260.98586 260.98586 182017.41 182017.41 3539.3682 3539.3682 2000 -76762.872 -76762.872 -76893.859 -76893.859 253.40246 253.40246 182200.32 182200.32 -2097.4883 -2097.4883 Loop time of 58.02 on 1 procs for 1000 steps with 4000 atoms Performance: 1.489 ns/day, 16.117 hours/ns, 17.235 timesteps/s 37.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 57.269 | 57.269 | 57.269 | 0.0 | 98.71 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.33202 | 0.33202 | 0.33202 | 0.0 | 0.57 Output | 4.2915e-05 | 4.2915e-05 | 4.2915e-05 | 0.0 | 0.00 Modify | 0.36339 | 0.36339 | 0.36339 | 0.0 | 0.63 Other | | 0.05569 | | | 0.10 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 17437 ave 17437 max 17437 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 3.15971e+06 ave 3.15971e+06 max 3.15971e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 3159710 Ave neighs/atom = 789.928 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 0, Press = 0 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 2000 -76762.872 -76762.872 -76893.859 -76893.859 253.40246 253.40246 182200.32 182200.32 -2097.4883 -2097.4883 3000 -76763.845 -76763.845 -76893.97 -76893.97 251.73754 251.73754 182064.26 182064.26 2009.7395 2009.7395 Loop time of 56.3859 on 1 procs for 1000 steps with 4000 atoms Performance: 1.532 ns/day, 15.663 hours/ns, 17.735 timesteps/s 39.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 55.739 | 55.739 | 55.739 | 0.0 | 98.85 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.24244 | 0.24244 | 0.24244 | 0.0 | 0.43 Output | 4.2915e-05 | 4.2915e-05 | 4.2915e-05 | 0.0 | 0.00 Modify | 0.35822 | 0.35822 | 0.35822 | 0.0 | 0.64 Other | | 0.04659 | | | 0.08 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 17437 ave 17437 max 17437 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 3.15961e+06 ave 3.15961e+06 max 3.15961e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 3159612 Ave neighs/atom = 789.903 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 0, Press = 0 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 3000 -76763.845 -76763.845 -76893.97 -76893.97 251.73754 251.73754 182064.26 182064.26 2009.7395 2009.7395 4000 -76759.887 -76759.887 -76888.92 -76888.92 249.62421 249.62421 182152.54 182152.54 -439.46629 -439.46629 Loop time of 57.6234 on 1 procs for 1000 steps with 4000 atoms Performance: 1.499 ns/day, 16.006 hours/ns, 17.354 timesteps/s 39.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 56.808 | 56.808 | 56.808 | 0.0 | 98.59 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.31125 | 0.31125 | 0.31125 | 0.0 | 0.54 Output | 4.3869e-05 | 4.3869e-05 | 4.3869e-05 | 0.0 | 0.00 Modify | 0.43804 | 0.43804 | 0.43804 | 0.0 | 0.76 Other | | 0.06569 | | | 0.11 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 17437 ave 17437 max 17437 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 3.15977e+06 ave 3.15977e+06 max 3.15977e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 3159766 Ave neighs/atom = 789.942 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 0, Press = 0 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 4000 -76759.887 -76759.887 -76888.92 -76888.92 249.62421 249.62421 182152.54 182152.54 -439.46629 -439.46629 5000 -76764.716 -76764.716 -76896.594 -76896.594 255.12527 255.12527 182068.73 182068.73 1780.3744 1780.3744 Loop time of 56.354 on 1 procs for 1000 steps with 4000 atoms Performance: 1.533 ns/day, 15.654 hours/ns, 17.745 timesteps/s 39.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 55.759 | 55.759 | 55.759 | 0.0 | 98.94 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.24105 | 0.24105 | 0.24105 | 0.0 | 0.43 Output | 2.7895e-05 | 2.7895e-05 | 2.7895e-05 | 0.0 | 0.00 Modify | 0.32798 | 0.32798 | 0.32798 | 0.0 | 0.58 Other | | 0.02579 | | | 0.05 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 17437 ave 17437 max 17437 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 3.1596e+06 ave 3.1596e+06 max 3.1596e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 3159598 Ave neighs/atom = 789.899 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 250.059184365209, Press = 268.233578201187 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 5000 -76764.716 -76764.716 -76896.594 -76896.594 255.12527 255.12527 182068.73 182068.73 1780.3744 1780.3744 6000 -76760.08 -76760.08 -76886.592 -76886.592 244.74639 244.74639 182165.56 182165.56 -728.51181 -728.51181 Loop time of 56.6693 on 1 procs for 1000 steps with 4000 atoms Performance: 1.525 ns/day, 15.741 hours/ns, 17.646 timesteps/s 39.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 55.973 | 55.973 | 55.973 | 0.0 | 98.77 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.3273 | 0.3273 | 0.3273 | 0.0 | 0.58 Output | 3.6001e-05 | 3.6001e-05 | 3.6001e-05 | 0.0 | 0.00 Modify | 0.32311 | 0.32311 | 0.32311 | 0.0 | 0.57 Other | | 0.04586 | | | 0.08 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 17437 ave 17437 max 17437 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 3.15981e+06 ave 3.15981e+06 max 3.15981e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 3159812 Ave neighs/atom = 789.953 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 252.98064263262, Press = 16.1877737237985 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 6000 -76760.08 -76760.08 -76886.592 -76886.592 244.74639 244.74639 182165.56 182165.56 -728.51181 -728.51181 7000 -76764.271 -76764.271 -76892.357 -76892.357 247.79187 247.79187 182114.51 182114.51 563.97494 563.97494 Loop time of 56.8977 on 1 procs for 1000 steps with 4000 atoms Performance: 1.519 ns/day, 15.805 hours/ns, 17.575 timesteps/s 39.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 56.049 | 56.049 | 56.049 | 0.0 | 98.51 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.25123 | 0.25123 | 0.25123 | 0.0 | 0.44 Output | 3.2902e-05 | 3.2902e-05 | 3.2902e-05 | 0.0 | 0.00 Modify | 0.55196 | 0.55196 | 0.55196 | 0.0 | 0.97 Other | | 0.04587 | | | 0.08 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 17437 ave 17437 max 17437 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 3.15963e+06 ave 3.15963e+06 max 3.15963e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 3159630 Ave neighs/atom = 789.908 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 252.887020771533, Press = 0.0803034914978504 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 7000 -76764.271 -76764.271 -76892.357 -76892.357 247.79187 247.79187 182114.51 182114.51 563.97494 563.97494 8000 -76762.096 -76762.096 -76898.015 -76898.015 262.94326 262.94326 182099.49 182099.49 793.01835 793.01835 Loop time of 52.66 on 1 procs for 1000 steps with 4000 atoms Performance: 1.641 ns/day, 14.628 hours/ns, 18.990 timesteps/s 42.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 51.957 | 51.957 | 51.957 | 0.0 | 98.67 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.22412 | 0.22412 | 0.22412 | 0.0 | 0.43 Output | 3.5048e-05 | 3.5048e-05 | 3.5048e-05 | 0.0 | 0.00 Modify | 0.43285 | 0.43285 | 0.43285 | 0.0 | 0.82 Other | | 0.04591 | | | 0.09 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 17437 ave 17437 max 17437 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 3.15973e+06 ave 3.15973e+06 max 3.15973e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 3159728 Ave neighs/atom = 789.932 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 252.979898758074, Press = 5.50898809692477 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 8000 -76762.096 -76762.096 -76898.015 -76898.015 262.94326 262.94326 182099.49 182099.49 793.01835 793.01835 9000 -76764.167 -76764.167 -76896.681 -76896.681 256.35839 256.35839 182137.31 182137.31 -317.72565 -317.72565 Loop time of 54.5557 on 1 procs for 1000 steps with 4000 atoms Performance: 1.584 ns/day, 15.154 hours/ns, 18.330 timesteps/s 41.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 53.849 | 53.849 | 53.849 | 0.0 | 98.70 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.26256 | 0.26256 | 0.26256 | 0.0 | 0.48 Output | 3.2902e-05 | 3.2902e-05 | 3.2902e-05 | 0.0 | 0.00 Modify | 0.38418 | 0.38418 | 0.38418 | 0.0 | 0.70 Other | | 0.06012 | | | 0.11 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 17437 ave 17437 max 17437 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 3.15971e+06 ave 3.15971e+06 max 3.15971e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 3159708 Ave neighs/atom = 789.927 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 252.960603898371, Press = 2.53396878999698 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 9000 -76764.167 -76764.167 -76896.681 -76896.681 256.35839 256.35839 182137.31 182137.31 -317.72565 -317.72565 10000 -76762.64 -76762.64 -76891.122 -76891.122 248.55712 248.55712 182118.36 182118.36 496.99675 496.99675 Loop time of 53.728 on 1 procs for 1000 steps with 4000 atoms Performance: 1.608 ns/day, 14.924 hours/ns, 18.612 timesteps/s 41.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 53.178 | 53.178 | 53.178 | 0.0 | 98.98 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.17133 | 0.17133 | 0.17133 | 0.0 | 0.32 Output | 3.314e-05 | 3.314e-05 | 3.314e-05 | 0.0 | 0.00 Modify | 0.32303 | 0.32303 | 0.32303 | 0.0 | 0.60 Other | | 0.05607 | | | 0.10 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 17437 ave 17437 max 17437 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 3.15964e+06 ave 3.15964e+06 max 3.15964e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 3159640 Ave neighs/atom = 789.91 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 252.966134177787, Press = 3.62106019561985 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 10000 -76762.64 -76762.64 -76891.122 -76891.122 248.55712 248.55712 182118.36 182118.36 496.99675 496.99675 11000 -76761.671 -76761.671 -76897.839 -76897.839 263.4257 263.4257 182145.6 182145.6 -596.07785 -596.07785 Loop time of 53.8924 on 1 procs for 1000 steps with 4000 atoms Performance: 1.603 ns/day, 14.970 hours/ns, 18.555 timesteps/s 42.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 53.331 | 53.331 | 53.331 | 0.0 | 98.96 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.25195 | 0.25195 | 0.25195 | 0.0 | 0.47 Output | 3.3855e-05 | 3.3855e-05 | 3.3855e-05 | 0.0 | 0.00 Modify | 0.28373 | 0.28373 | 0.28373 | 0.0 | 0.53 Other | | 0.02587 | | | 0.05 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 17437 ave 17437 max 17437 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 3.15973e+06 ave 3.15973e+06 max 3.15973e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 3159726 Ave neighs/atom = 789.932 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 252.855871377875, Press = 0.684329255123123 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 11000 -76761.671 -76761.671 -76897.839 -76897.839 263.4257 263.4257 182145.6 182145.6 -596.07785 -596.07785 12000 -76761.3 -76761.3 -76890.237 -76890.237 249.43733 249.43733 182093.63 182093.63 1292.7821 1292.7821 Loop time of 55.1823 on 1 procs for 1000 steps with 4000 atoms Performance: 1.566 ns/day, 15.328 hours/ns, 18.122 timesteps/s 40.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 54.407 | 54.407 | 54.407 | 0.0 | 98.60 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.30148 | 0.30148 | 0.30148 | 0.0 | 0.55 Output | 3.6001e-05 | 3.6001e-05 | 3.6001e-05 | 0.0 | 0.00 Modify | 0.38758 | 0.38758 | 0.38758 | 0.0 | 0.70 Other | | 0.08581 | | | 0.16 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 17437 ave 17437 max 17437 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 3.15972e+06 ave 3.15972e+06 max 3.15972e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 3159716 Ave neighs/atom = 789.929 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 252.861440222422, Press = 2.26817085663338 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 12000 -76761.3 -76761.3 -76890.237 -76890.237 249.43733 249.43733 182093.63 182093.63 1292.7821 1292.7821 13000 -76764.553 -76764.553 -76894.322 -76894.322 251.0464 251.0464 182178.58 182178.58 -1456.5589 -1456.5589 Loop time of 54.226 on 1 procs for 1000 steps with 4000 atoms Performance: 1.593 ns/day, 15.063 hours/ns, 18.441 timesteps/s 41.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 53.559 | 53.559 | 53.559 | 0.0 | 98.77 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.18159 | 0.18159 | 0.18159 | 0.0 | 0.33 Output | 3.314e-05 | 3.314e-05 | 3.314e-05 | 0.0 | 0.00 Modify | 0.41896 | 0.41896 | 0.41896 | 0.0 | 0.77 Other | | 0.06601 | | | 0.12 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 17437 ave 17437 max 17437 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 3.15966e+06 ave 3.15966e+06 max 3.15966e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 3159656 Ave neighs/atom = 789.914 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 252.674352200469, Press = 0.736848640546811 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 13000 -76764.553 -76764.553 -76894.322 -76894.322 251.0464 251.0464 182178.58 182178.58 -1456.5589 -1456.5589 14000 -76761.841 -76761.841 -76888.42 -76888.42 244.87545 244.87545 182100.67 182100.67 1133.6105 1133.6105 Loop time of 54.2931 on 1 procs for 1000 steps with 4000 atoms Performance: 1.591 ns/day, 15.081 hours/ns, 18.419 timesteps/s 41.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 53.505 | 53.505 | 53.505 | 0.0 | 98.55 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.28117 | 0.28117 | 0.28117 | 0.0 | 0.52 Output | 3.314e-05 | 3.314e-05 | 3.314e-05 | 0.0 | 0.00 Modify | 0.48164 | 0.48164 | 0.48164 | 0.0 | 0.89 Other | | 0.0257 | | | 0.05 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 17437 ave 17437 max 17437 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 3.15968e+06 ave 3.15968e+06 max 3.15968e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 3159684 Ave neighs/atom = 789.921 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 252.681450100755, Press = 1.36738318667744 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 14000 -76761.841 -76761.841 -76888.42 -76888.42 244.87545 244.87545 182100.67 182100.67 1133.6105 1133.6105 15000 -76765.424 -76765.424 -76894.743 -76894.743 250.17563 250.17563 182216.84 182216.84 -2629.2602 -2629.2602 Loop time of 52.6071 on 1 procs for 1000 steps with 4000 atoms Performance: 1.642 ns/day, 14.613 hours/ns, 19.009 timesteps/s 42.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 51.857 | 51.857 | 51.857 | 0.0 | 98.57 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.19818 | 0.19818 | 0.19818 | 0.0 | 0.38 Output | 2.718e-05 | 2.718e-05 | 2.718e-05 | 0.0 | 0.00 Modify | 0.52558 | 0.52558 | 0.52558 | 0.0 | 1.00 Other | | 0.02601 | | | 0.05 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 17437 ave 17437 max 17437 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 3.15965e+06 ave 3.15965e+06 max 3.15965e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 3159650 Ave neighs/atom = 789.913 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 252.620134673621, Press = 0.507377897772637 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 15000 -76765.424 -76765.424 -76894.743 -76894.743 250.17563 250.17563 182216.84 182216.84 -2629.2602 -2629.2602 16000 -76762.451 -76762.451 -76890.619 -76890.619 247.94853 247.94853 182057.2 182057.2 2372.2806 2372.2806 Loop time of 52.266 on 1 procs for 1000 steps with 4000 atoms Performance: 1.653 ns/day, 14.518 hours/ns, 19.133 timesteps/s 43.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 51.595 | 51.595 | 51.595 | 0.0 | 98.72 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.25141 | 0.25141 | 0.25141 | 0.0 | 0.48 Output | 3.2902e-05 | 3.2902e-05 | 3.2902e-05 | 0.0 | 0.00 Modify | 0.37335 | 0.37335 | 0.37335 | 0.0 | 0.71 Other | | 0.04605 | | | 0.09 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 17437 ave 17437 max 17437 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 3.15962e+06 ave 3.15962e+06 max 3.15962e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 3159618 Ave neighs/atom = 789.904 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 252.610739400994, Press = 1.30631826887888 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 16000 -76762.451 -76762.451 -76890.619 -76890.619 247.94853 247.94853 182057.2 182057.2 2372.2806 2372.2806 17000 -76762.896 -76762.896 -76892.018 -76892.018 249.79395 249.79395 182130.12 182130.12 112.20804 112.20804 Loop time of 51.8351 on 1 procs for 1000 steps with 4000 atoms Performance: 1.667 ns/day, 14.399 hours/ns, 19.292 timesteps/s 43.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 51.207 | 51.207 | 51.207 | 0.0 | 98.79 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.25384 | 0.25384 | 0.25384 | 0.0 | 0.49 Output | 3.2902e-05 | 3.2902e-05 | 3.2902e-05 | 0.0 | 0.00 Modify | 0.30856 | 0.30856 | 0.30856 | 0.0 | 0.60 Other | | 0.06604 | | | 0.13 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 17437 ave 17437 max 17437 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 3.15974e+06 ave 3.15974e+06 max 3.15974e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 3159740 Ave neighs/atom = 789.935 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 252.612488310942, Press = 1.29033539654446 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 17000 -76762.896 -76762.896 -76892.018 -76892.018 249.79395 249.79395 182130.12 182130.12 112.20804 112.20804 18000 -76762.539 -76762.539 -76894.032 -76894.032 254.38189 254.38189 182154.94 182154.94 -717.81744 -717.81744 Loop time of 51.7835 on 1 procs for 1000 steps with 4000 atoms Performance: 1.668 ns/day, 14.384 hours/ns, 19.311 timesteps/s 43.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 51.033 | 51.033 | 51.033 | 0.0 | 98.55 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.16159 | 0.16159 | 0.16159 | 0.0 | 0.31 Output | 2.6226e-05 | 2.6226e-05 | 2.6226e-05 | 0.0 | 0.00 Modify | 0.50328 | 0.50328 | 0.50328 | 0.0 | 0.97 Other | | 0.08589 | | | 0.17 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 17437 ave 17437 max 17437 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 3.15969e+06 ave 3.15969e+06 max 3.15969e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 3159694 Ave neighs/atom = 789.923 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 252.74026662907, Press = 1.1482514050415 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 18000 -76762.539 -76762.539 -76894.032 -76894.032 254.38189 254.38189 182154.94 182154.94 -717.81744 -717.81744 19000 -76758.483 -76758.483 -76895.724 -76895.724 265.50202 265.50202 182128.78 182128.78 23.070354 23.070354 Loop time of 51.8704 on 1 procs for 1000 steps with 4000 atoms Performance: 1.666 ns/day, 14.408 hours/ns, 19.279 timesteps/s 43.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 51.199 | 51.199 | 51.199 | 0.0 | 98.71 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.34182 | 0.34182 | 0.34182 | 0.0 | 0.66 Output | 3.1948e-05 | 3.1948e-05 | 3.1948e-05 | 0.0 | 0.00 Modify | 0.26319 | 0.26319 | 0.26319 | 0.0 | 0.51 Other | | 0.06595 | | | 0.13 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 17437 ave 17437 max 17437 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 3.1596e+06 ave 3.1596e+06 max 3.1596e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 3159596 Ave neighs/atom = 789.899 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 252.782466287445, Press = 0.102551185724056 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 19000 -76758.483 -76758.483 -76895.724 -76895.724 265.50202 265.50202 182128.78 182128.78 23.070354 23.070354 20000 -76763.216 -76763.216 -76896.888 -76896.888 258.59655 258.59655 182097.56 182097.56 896.11447 896.11447 Loop time of 51.7108 on 1 procs for 1000 steps with 4000 atoms Performance: 1.671 ns/day, 14.364 hours/ns, 19.338 timesteps/s 43.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 51.16 | 51.16 | 51.16 | 0.0 | 98.93 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.22152 | 0.22152 | 0.22152 | 0.0 | 0.43 Output | 3.314e-05 | 3.314e-05 | 3.314e-05 | 0.0 | 0.00 Modify | 0.30354 | 0.30354 | 0.30354 | 0.0 | 0.59 Other | | 0.02599 | | | 0.05 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 17437 ave 17437 max 17437 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 3.15983e+06 ave 3.15983e+06 max 3.15983e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 3159834 Ave neighs/atom = 789.958 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 252.915804587482, Press = 1.67812297570553 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 20000 -76763.216 -76763.216 -76896.888 -76896.888 258.59655 258.59655 182097.56 182097.56 896.11447 896.11447 21000 -76759.29 -76759.29 -76889.335 -76889.335 251.58073 251.58073 182172.96 182172.96 -1066.6279 -1066.6279 Loop time of 57.6714 on 1 procs for 1000 steps with 4000 atoms Performance: 1.498 ns/day, 16.020 hours/ns, 17.340 timesteps/s 39.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 56.905 | 56.905 | 56.905 | 0.0 | 98.67 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.23974 | 0.23974 | 0.23974 | 0.0 | 0.42 Output | 3.3855e-05 | 3.3855e-05 | 3.3855e-05 | 0.0 | 0.00 Modify | 0.46096 | 0.46096 | 0.46096 | 0.0 | 0.80 Other | | 0.06579 | | | 0.11 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 17437 ave 17437 max 17437 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 3.1598e+06 ave 3.1598e+06 max 3.1598e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 3159802 Ave neighs/atom = 789.951 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 252.983490268816, Press = 0.469377768469874 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 21000 -76759.29 -76759.29 -76889.335 -76889.335 251.58073 251.58073 182172.96 182172.96 -1066.6279 -1066.6279 22000 -76763.287 -76763.287 -76890.416 -76890.416 245.93888 245.93888 182127.62 182127.62 238.42374 238.42374 Loop time of 60.6233 on 1 procs for 1000 steps with 4000 atoms Performance: 1.425 ns/day, 16.840 hours/ns, 16.495 timesteps/s 37.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 59.542 | 59.542 | 59.542 | 0.0 | 98.22 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.36979 | 0.36979 | 0.36979 | 0.0 | 0.61 Output | 2.6941e-05 | 2.6941e-05 | 2.6941e-05 | 0.0 | 0.00 Modify | 0.58501 | 0.58501 | 0.58501 | 0.0 | 0.96 Other | | 0.1264 | | | 0.21 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 17437 ave 17437 max 17437 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 3.15962e+06 ave 3.15962e+06 max 3.15962e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 3159618 Ave neighs/atom = 789.904 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 252.986388454655, Press = 0.617603747556607 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 22000 -76763.287 -76763.287 -76890.416 -76890.416 245.93888 245.93888 182127.62 182127.62 238.42374 238.42374 23000 -76759.359 -76759.359 -76892.909 -76892.909 258.36138 258.36138 182122.63 182122.63 328.14856 328.14856 Loop time of 53.2478 on 1 procs for 1000 steps with 4000 atoms Performance: 1.623 ns/day, 14.791 hours/ns, 18.780 timesteps/s 42.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 52.542 | 52.542 | 52.542 | 0.0 | 98.67 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.27616 | 0.27616 | 0.27616 | 0.0 | 0.52 Output | 3.1948e-05 | 3.1948e-05 | 3.1948e-05 | 0.0 | 0.00 Modify | 0.36296 | 0.36296 | 0.36296 | 0.0 | 0.68 Other | | 0.06642 | | | 0.12 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 17437 ave 17437 max 17437 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 3.15965e+06 ave 3.15965e+06 max 3.15965e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 3159648 Ave neighs/atom = 789.912 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 253.064513192012, Press = 0.881530687431662 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 23000 -76759.359 -76759.359 -76892.909 -76892.909 258.36138 258.36138 182122.63 182122.63 328.14856 328.14856 24000 -76766.585 -76766.585 -76895.071 -76895.071 248.56416 248.56416 182125.43 182125.43 108.68768 108.68768 Loop time of 58.0364 on 1 procs for 1000 steps with 4000 atoms Performance: 1.489 ns/day, 16.121 hours/ns, 17.231 timesteps/s 38.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 57.274 | 57.274 | 57.274 | 0.0 | 98.69 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.22249 | 0.22249 | 0.22249 | 0.0 | 0.38 Output | 3.6001e-05 | 3.6001e-05 | 3.6001e-05 | 0.0 | 0.00 Modify | 0.47406 | 0.47406 | 0.47406 | 0.0 | 0.82 Other | | 0.06625 | | | 0.11 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 17437 ave 17437 max 17437 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 3.15971e+06 ave 3.15971e+06 max 3.15971e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 3159714 Ave neighs/atom = 789.928 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 252.99757351682, Press = 0.561442934934345 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 24000 -76766.585 -76766.585 -76895.071 -76895.071 248.56416 248.56416 182125.43 182125.43 108.68768 108.68768 25000 -76761.633 -76761.633 -76893.32 -76893.32 254.75824 254.75824 182156.16 182156.16 -725.71359 -725.71359 Loop time of 58.7027 on 1 procs for 1000 steps with 4000 atoms Performance: 1.472 ns/day, 16.306 hours/ns, 17.035 timesteps/s 37.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 57.815 | 57.815 | 57.815 | 0.0 | 98.49 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.32092 | 0.32092 | 0.32092 | 0.0 | 0.55 Output | 3.2902e-05 | 3.2902e-05 | 3.2902e-05 | 0.0 | 0.00 Modify | 0.50101 | 0.50101 | 0.50101 | 0.0 | 0.85 Other | | 0.06558 | | | 0.11 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 17437 ave 17437 max 17437 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 3.15979e+06 ave 3.15979e+06 max 3.15979e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 3159792 Ave neighs/atom = 789.948 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 252.993864080702, Press = 0.579290172657814 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 25000 -76761.633 -76761.633 -76893.32 -76893.32 254.75824 254.75824 182156.16 182156.16 -725.71359 -725.71359 26000 -76765.68 -76765.68 -76895.19 -76895.19 250.54564 250.54564 182113.38 182113.38 475.15367 475.15367 Loop time of 55.4484 on 1 procs for 1000 steps with 4000 atoms Performance: 1.558 ns/day, 15.402 hours/ns, 18.035 timesteps/s 40.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 54.546 | 54.546 | 54.546 | 0.0 | 98.37 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.32259 | 0.32259 | 0.32259 | 0.0 | 0.58 Output | 2.718e-05 | 2.718e-05 | 2.718e-05 | 0.0 | 0.00 Modify | 0.55371 | 0.55371 | 0.55371 | 0.0 | 1.00 Other | | 0.02611 | | | 0.05 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 17437 ave 17437 max 17437 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 3.15968e+06 ave 3.15968e+06 max 3.15968e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 3159676 Ave neighs/atom = 789.919 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 252.915555860999, Press = 0.540896533566886 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 26000 -76765.68 -76765.68 -76895.19 -76895.19 250.54564 250.54564 182113.38 182113.38 475.15367 475.15367 27000 -76762.105 -76762.105 -76895.501 -76895.501 258.06287 258.06287 182139.59 182139.59 -317.5309 -317.5309 Loop time of 55.6018 on 1 procs for 1000 steps with 4000 atoms Performance: 1.554 ns/day, 15.445 hours/ns, 17.985 timesteps/s 40.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 54.931 | 54.931 | 54.931 | 0.0 | 98.79 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.22203 | 0.22203 | 0.22203 | 0.0 | 0.40 Output | 3.3855e-05 | 3.3855e-05 | 3.3855e-05 | 0.0 | 0.00 Modify | 0.40262 | 0.40262 | 0.40262 | 0.0 | 0.72 Other | | 0.04571 | | | 0.08 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 17437 ave 17437 max 17437 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 3.15974e+06 ave 3.15974e+06 max 3.15974e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 3159744 Ave neighs/atom = 789.936 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 252.901878387391, Press = 0.486086173741089 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 27000 -76762.105 -76762.105 -76895.501 -76895.501 258.06287 258.06287 182139.59 182139.59 -317.5309 -317.5309 28000 -76763.624 -76763.624 -76897.469 -76897.469 258.93333 258.93333 182102.59 182102.59 712.63648 712.63648 Loop time of 51.5118 on 1 procs for 1000 steps with 4000 atoms Performance: 1.677 ns/day, 14.309 hours/ns, 19.413 timesteps/s 43.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 50.752 | 50.752 | 50.752 | 0.0 | 98.53 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.30251 | 0.30251 | 0.30251 | 0.0 | 0.59 Output | 3.314e-05 | 3.314e-05 | 3.314e-05 | 0.0 | 0.00 Modify | 0.35119 | 0.35119 | 0.35119 | 0.0 | 0.68 Other | | 0.1061 | | | 0.21 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 17437 ave 17437 max 17437 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 3.1597e+06 ave 3.1597e+06 max 3.1597e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 3159698 Ave neighs/atom = 789.924 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 252.845719979807, Press = 0.514200033712955 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 28000 -76763.624 -76763.624 -76897.469 -76897.469 258.93333 258.93333 182102.59 182102.59 712.63648 712.63648 29000 -76763.612 -76763.612 -76895.159 -76895.159 254.48684 254.48684 182137.76 182137.76 -258.86709 -258.86709 Loop time of 45.3831 on 1 procs for 1000 steps with 4000 atoms Performance: 1.904 ns/day, 12.606 hours/ns, 22.035 timesteps/s 49.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 44.813 | 44.813 | 44.813 | 0.0 | 98.74 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.18204 | 0.18204 | 0.18204 | 0.0 | 0.40 Output | 6.7949e-05 | 6.7949e-05 | 6.7949e-05 | 0.0 | 0.00 Modify | 0.36213 | 0.36213 | 0.36213 | 0.0 | 0.80 Other | | 0.02588 | | | 0.06 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 17437 ave 17437 max 17437 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 3.15974e+06 ave 3.15974e+06 max 3.15974e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 3159742 Ave neighs/atom = 789.936 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 252.889227603121, Press = 0.636459188301823 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 29000 -76763.612 -76763.612 -76895.159 -76895.159 254.48684 254.48684 182137.76 182137.76 -258.86709 -258.86709 30000 -76759.199 -76759.199 -76890.765 -76890.765 254.52341 254.52341 182123.06 182123.06 385.99453 385.99453 Loop time of 43.4012 on 1 procs for 1000 steps with 4000 atoms Performance: 1.991 ns/day, 12.056 hours/ns, 23.041 timesteps/s 51.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 42.959 | 42.959 | 42.959 | 0.0 | 98.98 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.14124 | 0.14124 | 0.14124 | 0.0 | 0.33 Output | 3.2902e-05 | 3.2902e-05 | 3.2902e-05 | 0.0 | 0.00 Modify | 0.27511 | 0.27511 | 0.27511 | 0.0 | 0.63 Other | | 0.02557 | | | 0.06 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 17437 ave 17437 max 17437 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 3.15971e+06 ave 3.15971e+06 max 3.15971e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 3159706 Ave neighs/atom = 789.927 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 252.948227830908, Press = 0.125967167885347 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 30000 -76759.199 -76759.199 -76890.765 -76890.765 254.52341 254.52341 182123.06 182123.06 385.99453 385.99453 31000 -76760.559 -76760.559 -76889.787 -76889.787 249.99916 249.99916 182165.77 182165.77 -868.52848 -868.52848 Loop time of 43.6375 on 1 procs for 1000 steps with 4000 atoms Performance: 1.980 ns/day, 12.122 hours/ns, 22.916 timesteps/s 51.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 43.107 | 43.107 | 43.107 | 0.0 | 98.78 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.18176 | 0.18176 | 0.18176 | 0.0 | 0.42 Output | 3.4094e-05 | 3.4094e-05 | 3.4094e-05 | 0.0 | 0.00 Modify | 0.323 | 0.323 | 0.323 | 0.0 | 0.74 Other | | 0.02596 | | | 0.06 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 17437 ave 17437 max 17437 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 3.15972e+06 ave 3.15972e+06 max 3.15972e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 3159724 Ave neighs/atom = 789.931 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 252.929341843216, Press = 0.964130406257594 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 31000 -76760.559 -76760.559 -76889.787 -76889.787 249.99916 249.99916 182165.77 182165.77 -868.52848 -868.52848 32000 -76765.904 -76765.904 -76894.128 -76894.128 248.05895 248.05895 182140.75 182140.75 -313.53855 -313.53855 Loop time of 43.8674 on 1 procs for 1000 steps with 4000 atoms Performance: 1.970 ns/day, 12.185 hours/ns, 22.796 timesteps/s 51.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 43.363 | 43.363 | 43.363 | 0.0 | 98.85 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.18412 | 0.18412 | 0.18412 | 0.0 | 0.42 Output | 3.1948e-05 | 3.1948e-05 | 3.1948e-05 | 0.0 | 0.00 Modify | 0.29422 | 0.29422 | 0.29422 | 0.0 | 0.67 Other | | 0.02584 | | | 0.06 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 17437 ave 17437 max 17437 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 3.15959e+06 ave 3.15959e+06 max 3.15959e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 3159590 Ave neighs/atom = 789.898 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 252.904357764477, Press = -0.00531233437652268 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 32000 -76765.904 -76765.904 -76894.128 -76894.128 248.05895 248.05895 182140.75 182140.75 -313.53855 -313.53855 33000 -76761.902 -76761.902 -76890.94 -76890.94 249.63167 249.63167 182133.95 182133.95 41.818923 41.818923 Loop time of 50.3706 on 1 procs for 1000 steps with 4000 atoms Performance: 1.715 ns/day, 13.992 hours/ns, 19.853 timesteps/s 43.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 49.843 | 49.843 | 49.843 | 0.0 | 98.95 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.17954 | 0.17954 | 0.17954 | 0.0 | 0.36 Output | 4.0054e-05 | 4.0054e-05 | 4.0054e-05 | 0.0 | 0.00 Modify | 0.30255 | 0.30255 | 0.30255 | 0.0 | 0.60 Other | | 0.04555 | | | 0.09 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 17437 ave 17437 max 17437 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 3.15967e+06 ave 3.15967e+06 max 3.15967e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 3159666 Ave neighs/atom = 789.917 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 252.877029175293, Press = 0.52259226151184 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 33000 -76761.902 -76761.902 -76890.94 -76890.94 249.63167 249.63167 182133.95 182133.95 41.818923 41.818923 34000 -76759.599 -76759.599 -76889.884 -76889.884 252.04422 252.04422 182105.39 182105.39 964.75364 964.75364 Loop time of 51.0223 on 1 procs for 1000 steps with 4000 atoms Performance: 1.693 ns/day, 14.173 hours/ns, 19.599 timesteps/s 43.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 50.483 | 50.483 | 50.483 | 0.0 | 98.94 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.20157 | 0.20157 | 0.20157 | 0.0 | 0.40 Output | 3.4094e-05 | 3.4094e-05 | 3.4094e-05 | 0.0 | 0.00 Modify | 0.30141 | 0.30141 | 0.30141 | 0.0 | 0.59 Other | | 0.03591 | | | 0.07 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 17437 ave 17437 max 17437 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 3.15971e+06 ave 3.15971e+06 max 3.15971e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 3159714 Ave neighs/atom = 789.928 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 252.846924476929, Press = 0.350156622724063 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 34000 -76759.599 -76759.599 -76889.884 -76889.884 252.04422 252.04422 182105.39 182105.39 964.75364 964.75364 35000 -76761.867 -76761.867 -76893.514 -76893.514 254.67987 254.67987 182206.88 182206.88 -2262.7904 -2262.7904 Loop time of 48.2416 on 1 procs for 1000 steps with 4000 atoms Performance: 1.791 ns/day, 13.400 hours/ns, 20.729 timesteps/s 45.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 47.692 | 47.692 | 47.692 | 0.0 | 98.86 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.17997 | 0.17997 | 0.17997 | 0.0 | 0.37 Output | 3.4094e-05 | 3.4094e-05 | 3.4094e-05 | 0.0 | 0.00 Modify | 0.30385 | 0.30385 | 0.30385 | 0.0 | 0.63 Other | | 0.0658 | | | 0.14 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 17437 ave 17437 max 17437 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 3.15969e+06 ave 3.15969e+06 max 3.15969e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 3159692 Ave neighs/atom = 789.923 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 252.906935075955, Press = 0.164496355971 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 35000 -76761.867 -76761.867 -76893.514 -76893.514 254.67987 254.67987 182206.88 182206.88 -2262.7904 -2262.7904 36000 -76760.037 -76760.037 -76890.815 -76890.815 252.99816 252.99816 182105.49 182105.49 924.57698 924.57698 Loop time of 49.3099 on 1 procs for 1000 steps with 4000 atoms Performance: 1.752 ns/day, 13.697 hours/ns, 20.280 timesteps/s 44.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 48.721 | 48.721 | 48.721 | 0.0 | 98.81 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.2304 | 0.2304 | 0.2304 | 0.0 | 0.47 Output | 2.6941e-05 | 2.6941e-05 | 2.6941e-05 | 0.0 | 0.00 Modify | 0.3331 | 0.3331 | 0.3331 | 0.0 | 0.68 Other | | 0.02571 | | | 0.05 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 17437 ave 17437 max 17437 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 3.15973e+06 ave 3.15973e+06 max 3.15973e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 3159730 Ave neighs/atom = 789.933 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 252.932921537204, Press = 0.243032389493171 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 36000 -76760.037 -76760.037 -76890.815 -76890.815 252.99816 252.99816 182105.49 182105.49 924.57698 924.57698 37000 -76763.822 -76763.822 -76893.195 -76893.195 250.28085 250.28085 182167.19 182167.19 -1063.9521 -1063.9521 Loop time of 49.1096 on 1 procs for 1000 steps with 4000 atoms Performance: 1.759 ns/day, 13.642 hours/ns, 20.363 timesteps/s 45.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 48.378 | 48.378 | 48.378 | 0.0 | 98.51 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.28241 | 0.28241 | 0.28241 | 0.0 | 0.58 Output | 3.3855e-05 | 3.3855e-05 | 3.3855e-05 | 0.0 | 0.00 Modify | 0.36334 | 0.36334 | 0.36334 | 0.0 | 0.74 Other | | 0.08579 | | | 0.17 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 17437 ave 17437 max 17437 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 3.15971e+06 ave 3.15971e+06 max 3.15971e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 3159708 Ave neighs/atom = 789.927 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 252.933880019647, Press = 0.164504452672801 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 37000 -76763.822 -76763.822 -76893.195 -76893.195 250.28085 250.28085 182167.19 182167.19 -1063.9521 -1063.9521 38000 -76762.758 -76762.758 -76891.754 -76891.754 249.55258 249.55258 182146.02 182146.02 -359.55878 -359.55878 Loop time of 47.5844 on 1 procs for 1000 steps with 4000 atoms Performance: 1.816 ns/day, 13.218 hours/ns, 21.015 timesteps/s 46.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 46.994 | 46.994 | 46.994 | 0.0 | 98.76 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.20099 | 0.20099 | 0.20099 | 0.0 | 0.42 Output | 3.3855e-05 | 3.3855e-05 | 3.3855e-05 | 0.0 | 0.00 Modify | 0.36362 | 0.36362 | 0.36362 | 0.0 | 0.76 Other | | 0.02566 | | | 0.05 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 17437 ave 17437 max 17437 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 3.15958e+06 ave 3.15958e+06 max 3.15958e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 3159580 Ave neighs/atom = 789.895 Neighbor list builds = 0 Dangerous builds = 0 if "${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_T253.15.out" else "print 'not_converged' file output/vol_T253.15.out" print '${V}' file output/vol_T253.15.out 182132.088025005 print "LAMMPS calculation completed" LAMMPS calculation completed quit 0