# 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 ${neigh_skin} bin neighbor 2 bin # create a supercell with cubic lattice (fcc, bcc, sc, or diamond) # using 10*10*10 conventional (orthogonal) unit cells variable latticeconst_converted equal 5.611072969436653*${_u_distance} variable latticeconst_converted equal 5.611072969436653*1 lattice fcc ${latticeconst_converted} lattice fcc 5.61107296943665 Lattice spacing in x,y,z = 5.61107 5.61107 5.61107 region simbox block 0 10 0 10 0 10 units lattice create_box 1 simbox Created orthogonal box = (0 0 0) to (56.1107 56.1107 56.1107) 1 by 1 by 1 MPI processor grid create_atoms 1 box Created 4000 atoms create_atoms CPU = 0.00048399 secs variable mass_converted equal 140.116*${_u_mass} variable mass_converted equal 140.116*1 # specify which KIM Model to use pair_style kim LJ_ElliottAkerson_2015_Universal__MO_959249795837_003 pair_coeff * * Ce mass 1 ${mass_converted} mass 1 140.116 # initial volume variable v equal vol # assign formula variable V0 equal ${v} # evaluate initial value variable V0 equal 176659.80618122 variable V0_metal equal ${V0}/(${_u_distance}*${_u_distance}*${_u_distance}) variable V0_metal equal 176659.80618122/(${_u_distance}*${_u_distance}*${_u_distance}) variable V0_metal equal 176659.80618122/(1*${_u_distance}*${_u_distance}) variable V0_metal equal 176659.80618122/(1*1*${_u_distance}) variable V0_metal equal 176659.80618122/(1*1*1) variable V0_metal_times1000 equal ${V0_metal}*1000 variable V0_metal_times1000 equal 176659.80618122*1000 print "Initial system volume: ${V0_metal} Angstroms^3" Initial system volume: 176659.80618122 Angstroms^3 # set the time step to 0.001 picoseconds variable timestep_converted equal 0.001*${_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 -85451.877 -85451.877 -85582.733 -85582.733 253.15 253.15 176659.81 176659.81 791.32371 791.32371 1000 -85315.135 -85315.135 -85454.07 -85454.07 268.77971 268.77971 176914.5 176914.5 -2107.0791 -2107.0791 Loop time of 48.6545 on 1 procs for 1000 steps with 4000 atoms Performance: 1.776 ns/day, 13.515 hours/ns, 20.553 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 | 48.092 | 48.092 | 48.092 | 0.0 | 98.84 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.17073 | 0.17073 | 0.17073 | 0.0 | 0.35 Output | 4.6968e-05 | 4.6968e-05 | 4.6968e-05 | 0.0 | 0.00 Modify | 0.32585 | 0.32585 | 0.32585 | 0.0 | 0.67 Other | | 0.0657 | | | 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: 3.16e+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 = ${P}" flag: Temp = 0, Press = 0 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 1000 -85315.135 -85315.135 -85454.07 -85454.07 268.77971 268.77971 176914.5 176914.5 -2107.0791 -2107.0791 2000 -85320.741 -85320.741 -85451.663 -85451.663 253.27779 253.27779 176770.49 176770.49 3077.4948 3077.4948 Loop time of 49.343 on 1 procs for 1000 steps with 4000 atoms Performance: 1.751 ns/day, 13.706 hours/ns, 20.266 timesteps/s 44.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 48.605 | 48.605 | 48.605 | 0.0 | 98.51 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.26204 | 0.26204 | 0.26204 | 0.0 | 0.53 Output | 4.4107e-05 | 4.4107e-05 | 4.4107e-05 | 0.0 | 0.00 Modify | 0.40947 | 0.40947 | 0.40947 | 0.0 | 0.83 Other | | 0.06612 | | | 0.13 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 17437 ave 17437 max 17437 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 3.16051e+06 ave 3.16051e+06 max 3.16051e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 3160512 Ave neighs/atom = 790.128 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 0, Press = 0 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.65 | 18.65 | 18.65 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 2000 -85320.741 -85320.741 -85451.663 -85451.663 253.27779 253.27779 176770.49 176770.49 3077.4948 3077.4948 3000 -85322.25 -85322.25 -85456.88 -85456.88 260.45113 260.45113 176741.46 176741.46 3906.5995 3906.5995 Loop time of 52.4451 on 1 procs for 1000 steps with 4000 atoms Performance: 1.647 ns/day, 14.568 hours/ns, 19.068 timesteps/s 42.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 51.732 | 51.732 | 51.732 | 0.0 | 98.64 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.2508 | 0.2508 | 0.2508 | 0.0 | 0.48 Output | 4.4107e-05 | 4.4107e-05 | 4.4107e-05 | 0.0 | 0.00 Modify | 0.37615 | 0.37615 | 0.37615 | 0.0 | 0.72 Other | | 0.08566 | | | 0.16 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 17437 ave 17437 max 17437 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 3.16106e+06 ave 3.16106e+06 max 3.16106e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 3161064 Ave neighs/atom = 790.266 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 0, Press = 0 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.65 | 18.65 | 18.65 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 3000 -85322.25 -85322.25 -85456.88 -85456.88 260.45113 260.45113 176741.46 176741.46 3906.5995 3906.5995 4000 -85317.288 -85317.288 -85457.259 -85457.259 270.78449 270.78449 176884.04 176884.04 -1154.3076 -1154.3076 Loop time of 51.7113 on 1 procs for 1000 steps with 4000 atoms Performance: 1.671 ns/day, 14.364 hours/ns, 19.338 timesteps/s 43.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 50.989 | 50.989 | 50.989 | 0.0 | 98.60 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.30071 | 0.30071 | 0.30071 | 0.0 | 0.58 Output | 4.5061e-05 | 4.5061e-05 | 4.5061e-05 | 0.0 | 0.00 Modify | 0.39592 | 0.39592 | 0.39592 | 0.0 | 0.77 Other | | 0.02581 | | | 0.05 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 17437 ave 17437 max 17437 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 3.1608e+06 ave 3.1608e+06 max 3.1608e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 3160800 Ave neighs/atom = 790.2 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 0, Press = 0 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.65 | 18.65 | 18.65 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 4000 -85317.288 -85317.288 -85457.259 -85457.259 270.78449 270.78449 176884.04 176884.04 -1154.3076 -1154.3076 5000 -85323.631 -85323.631 -85449.919 -85449.919 244.3123 244.3123 176936.13 176936.13 -2733.7568 -2733.7568 Loop time of 60.101 on 1 procs for 1000 steps with 4000 atoms Performance: 1.438 ns/day, 16.695 hours/ns, 16.639 timesteps/s 37.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 59.29 | 59.29 | 59.29 | 0.0 | 98.65 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.27998 | 0.27998 | 0.27998 | 0.0 | 0.47 Output | 3.2902e-05 | 3.2902e-05 | 3.2902e-05 | 0.0 | 0.00 Modify | 0.5051 | 0.5051 | 0.5051 | 0.0 | 0.84 Other | | 0.02606 | | | 0.04 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 17437 ave 17437 max 17437 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 3.16032e+06 ave 3.16032e+06 max 3.16032e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 3160316 Ave neighs/atom = 790.079 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 250.361428680808, Press = -219.438157783324 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.65 | 18.65 | 18.65 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 5000 -85323.631 -85323.631 -85449.919 -85449.919 244.3123 244.3123 176936.13 176936.13 -2733.7568 -2733.7568 6000 -85317.949 -85317.949 -85446.353 -85446.353 248.40751 248.40751 176831.84 176831.84 1149.9892 1149.9892 Loop time of 61.5673 on 1 procs for 1000 steps with 4000 atoms Performance: 1.403 ns/day, 17.102 hours/ns, 16.242 timesteps/s 36.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 60.932 | 60.932 | 60.932 | 0.0 | 98.97 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.20204 | 0.20204 | 0.20204 | 0.0 | 0.33 Output | 3.2902e-05 | 3.2902e-05 | 3.2902e-05 | 0.0 | 0.00 Modify | 0.3721 | 0.3721 | 0.3721 | 0.0 | 0.60 Other | | 0.0611 | | | 0.10 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 17437 ave 17437 max 17437 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 3.1604e+06 ave 3.1604e+06 max 3.1604e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 3160398 Ave neighs/atom = 790.1 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 252.982870074809, Press = -18.0467870936267 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.65 | 18.65 | 18.65 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 6000 -85317.949 -85317.949 -85446.353 -85446.353 248.40751 248.40751 176831.84 176831.84 1149.9892 1149.9892 7000 -85321.674 -85321.674 -85448.807 -85448.807 245.94754 245.94754 176944.82 176944.82 -3007.4645 -3007.4645 Loop time of 57.6396 on 1 procs for 1000 steps with 4000 atoms Performance: 1.499 ns/day, 16.011 hours/ns, 17.349 timesteps/s 39.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 56.959 | 56.959 | 56.959 | 0.0 | 98.82 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.24248 | 0.24248 | 0.24248 | 0.0 | 0.42 Output | 4.9114e-05 | 4.9114e-05 | 4.9114e-05 | 0.0 | 0.00 Modify | 0.41222 | 0.41222 | 0.41222 | 0.0 | 0.72 Other | | 0.0257 | | | 0.04 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 17437 ave 17437 max 17437 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 3.16077e+06 ave 3.16077e+06 max 3.16077e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 3160772 Ave neighs/atom = 790.193 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 252.92536438884, Press = -8.31408756182068 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.65 | 18.65 | 18.65 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 7000 -85321.674 -85321.674 -85448.807 -85448.807 245.94754 245.94754 176944.82 176944.82 -3007.4645 -3007.4645 8000 -85320.876 -85320.876 -85449.559 -85449.559 248.94638 248.94638 176817.56 176817.56 1499.0449 1499.0449 Loop time of 56.3754 on 1 procs for 1000 steps with 4000 atoms Performance: 1.533 ns/day, 15.660 hours/ns, 17.738 timesteps/s 39.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 55.539 | 55.539 | 55.539 | 0.0 | 98.52 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.25506 | 0.25506 | 0.25506 | 0.0 | 0.45 Output | 3.4094e-05 | 3.4094e-05 | 3.4094e-05 | 0.0 | 0.00 Modify | 0.51528 | 0.51528 | 0.51528 | 0.0 | 0.91 Other | | 0.06586 | | | 0.12 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 17437 ave 17437 max 17437 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 3.16051e+06 ave 3.16051e+06 max 3.16051e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 3160512 Ave neighs/atom = 790.128 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 253.04369083157, Press = -0.994685932368826 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.65 | 18.65 | 18.65 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 8000 -85320.876 -85320.876 -85449.559 -85449.559 248.94638 248.94638 176817.56 176817.56 1499.0449 1499.0449 9000 -85318.086 -85318.086 -85451.503 -85451.503 258.10377 258.10377 176872.2 176872.2 -508.5841 -508.5841 Loop time of 57.1631 on 1 procs for 1000 steps with 4000 atoms Performance: 1.511 ns/day, 15.879 hours/ns, 17.494 timesteps/s 39.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 56.626 | 56.626 | 56.626 | 0.0 | 99.06 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.19097 | 0.19097 | 0.19097 | 0.0 | 0.33 Output | 3.4094e-05 | 3.4094e-05 | 3.4094e-05 | 0.0 | 0.00 Modify | 0.32096 | 0.32096 | 0.32096 | 0.0 | 0.56 Other | | 0.02541 | | | 0.04 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 17437 ave 17437 max 17437 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 3.1608e+06 ave 3.1608e+06 max 3.1608e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 3160798 Ave neighs/atom = 790.199 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 253.023774447262, Press = -5.58621006515392 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.65 | 18.65 | 18.65 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 9000 -85318.086 -85318.086 -85451.503 -85451.503 258.10377 258.10377 176872.2 176872.2 -508.5841 -508.5841 10000 -85322.996 -85322.996 -85450.931 -85450.931 247.49927 247.49927 176858.9 176858.9 -43.234603 -43.234603 Loop time of 54.0916 on 1 procs for 1000 steps with 4000 atoms Performance: 1.597 ns/day, 15.025 hours/ns, 18.487 timesteps/s 41.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 53.407 | 53.407 | 53.407 | 0.0 | 98.73 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.2558 | 0.2558 | 0.2558 | 0.0 | 0.47 Output | 3.2902e-05 | 3.2902e-05 | 3.2902e-05 | 0.0 | 0.00 Modify | 0.36278 | 0.36278 | 0.36278 | 0.0 | 0.67 Other | | 0.06598 | | | 0.12 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 17437 ave 17437 max 17437 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 3.16059e+06 ave 3.16059e+06 max 3.16059e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 3160592 Ave neighs/atom = 790.148 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 252.792174218712, Press = -0.79250296989732 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.65 | 18.65 | 18.65 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 10000 -85322.996 -85322.996 -85450.931 -85450.931 247.49927 247.49927 176858.9 176858.9 -43.234603 -43.234603 11000 -85318.672 -85318.672 -85449.215 -85449.215 252.54381 252.54381 176884.79 176884.79 -864.15811 -864.15811 Loop time of 53.8537 on 1 procs for 1000 steps with 4000 atoms Performance: 1.604 ns/day, 14.959 hours/ns, 18.569 timesteps/s 41.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 53.084 | 53.084 | 53.084 | 0.0 | 98.57 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.24152 | 0.24152 | 0.24152 | 0.0 | 0.45 Output | 2.6941e-05 | 2.6941e-05 | 2.6941e-05 | 0.0 | 0.00 Modify | 0.44205 | 0.44205 | 0.44205 | 0.0 | 0.82 Other | | 0.08587 | | | 0.16 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 17437 ave 17437 max 17437 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 3.16054e+06 ave 3.16054e+06 max 3.16054e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 3160536 Ave neighs/atom = 790.134 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 252.669041295595, Press = -2.4348336393353 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.65 | 18.65 | 18.65 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 11000 -85318.672 -85318.672 -85449.215 -85449.215 252.54381 252.54381 176884.79 176884.79 -864.15811 -864.15811 12000 -85324.244 -85324.244 -85453.69 -85453.69 250.42349 250.42349 176793.58 176793.58 2175.5231 2175.5231 Loop time of 51.1054 on 1 procs for 1000 steps with 4000 atoms Performance: 1.691 ns/day, 14.196 hours/ns, 19.567 timesteps/s 44.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 50.474 | 50.474 | 50.474 | 0.0 | 98.77 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.24232 | 0.24232 | 0.24232 | 0.0 | 0.47 Output | 3.4094e-05 | 3.4094e-05 | 3.4094e-05 | 0.0 | 0.00 Modify | 0.34265 | 0.34265 | 0.34265 | 0.0 | 0.67 Other | | 0.04598 | | | 0.09 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 17437 ave 17437 max 17437 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 3.16063e+06 ave 3.16063e+06 max 3.16063e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 3160632 Ave neighs/atom = 790.158 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 252.620520964775, Press = -2.16912713348607 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.65 | 18.65 | 18.65 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 12000 -85324.244 -85324.244 -85453.69 -85453.69 250.42349 250.42349 176793.58 176793.58 2175.5231 2175.5231 13000 -85319.799 -85319.799 -85453.186 -85453.186 258.04645 258.04645 176878.87 176878.87 -821.89533 -821.89533 Loop time of 48.8189 on 1 procs for 1000 steps with 4000 atoms Performance: 1.770 ns/day, 13.561 hours/ns, 20.484 timesteps/s 45.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 48.274 | 48.274 | 48.274 | 0.0 | 98.88 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.20071 | 0.20071 | 0.20071 | 0.0 | 0.41 Output | 3.2902e-05 | 3.2902e-05 | 3.2902e-05 | 0.0 | 0.00 Modify | 0.29809 | 0.29809 | 0.29809 | 0.0 | 0.61 Other | | 0.04557 | | | 0.09 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 17437 ave 17437 max 17437 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 3.16086e+06 ave 3.16086e+06 max 3.16086e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 3160862 Ave neighs/atom = 790.216 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 252.632484230872, Press = -3.10740653139356 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.65 | 18.65 | 18.65 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 13000 -85319.799 -85319.799 -85453.186 -85453.186 258.04645 258.04645 176878.87 176878.87 -821.89533 -821.89533 14000 -85313.823 -85313.823 -85448.725 -85448.725 260.97823 260.97823 176834.72 176834.72 976.08505 976.08505 Loop time of 47.0059 on 1 procs for 1000 steps with 4000 atoms Performance: 1.838 ns/day, 13.057 hours/ns, 21.274 timesteps/s 48.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 46.366 | 46.366 | 46.366 | 0.0 | 98.64 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.15966 | 0.15966 | 0.15966 | 0.0 | 0.34 Output | 3.2187e-05 | 3.2187e-05 | 3.2187e-05 | 0.0 | 0.00 Modify | 0.41438 | 0.41438 | 0.41438 | 0.0 | 0.88 Other | | 0.06618 | | | 0.14 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 17437 ave 17437 max 17437 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 3.16046e+06 ave 3.16046e+06 max 3.16046e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 3160458 Ave neighs/atom = 790.115 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 252.760023676618, Press = 0.670862535710019 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.65 | 18.65 | 18.65 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 14000 -85313.823 -85313.823 -85448.725 -85448.725 260.97823 260.97823 176834.72 176834.72 976.08505 976.08505 15000 -85323.718 -85323.718 -85450.582 -85450.582 245.42652 245.42652 176798.48 176798.48 2129.4322 2129.4322 Loop time of 44.2394 on 1 procs for 1000 steps with 4000 atoms Performance: 1.953 ns/day, 12.289 hours/ns, 22.604 timesteps/s 50.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 43.804 | 43.804 | 43.804 | 0.0 | 99.02 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.13504 | 0.13504 | 0.13504 | 0.0 | 0.31 Output | 2.5988e-05 | 2.5988e-05 | 2.5988e-05 | 0.0 | 0.00 Modify | 0.24066 | 0.24066 | 0.24066 | 0.0 | 0.54 Other | | 0.05949 | | | 0.13 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 17437 ave 17437 max 17437 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 3.16067e+06 ave 3.16067e+06 max 3.16067e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 3160666 Ave neighs/atom = 790.167 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 252.888906153211, Press = -1.13183423602731 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.65 | 18.65 | 18.65 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 15000 -85323.718 -85323.718 -85450.582 -85450.582 245.42652 245.42652 176798.48 176798.48 2129.4322 2129.4322 16000 -85314.834 -85314.834 -85444.725 -85444.725 251.28456 251.28456 176843.38 176843.38 813.46845 813.46845 Loop time of 44.8079 on 1 procs for 1000 steps with 4000 atoms Performance: 1.928 ns/day, 12.447 hours/ns, 22.317 timesteps/s 50.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 44.102 | 44.102 | 44.102 | 0.0 | 98.42 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.27799 | 0.27799 | 0.27799 | 0.0 | 0.62 Output | 3.2187e-05 | 3.2187e-05 | 3.2187e-05 | 0.0 | 0.00 Modify | 0.34185 | 0.34185 | 0.34185 | 0.0 | 0.76 Other | | 0.08613 | | | 0.19 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 17437 ave 17437 max 17437 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 3.16075e+06 ave 3.16075e+06 max 3.16075e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 3160752 Ave neighs/atom = 790.188 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 252.963636953317, Press = -0.934634257822886 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.65 | 18.65 | 18.65 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 16000 -85314.834 -85314.834 -85444.725 -85444.725 251.28456 251.28456 176843.38 176843.38 813.46845 813.46845 17000 -85321.269 -85321.269 -85453.158 -85453.158 255.1479 255.1479 176903.23 176903.23 -1699.9708 -1699.9708 Loop time of 42.9421 on 1 procs for 1000 steps with 4000 atoms Performance: 2.012 ns/day, 11.928 hours/ns, 23.287 timesteps/s 52.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 42.294 | 42.294 | 42.294 | 0.0 | 98.49 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.2014 | 0.2014 | 0.2014 | 0.0 | 0.47 Output | 2.5988e-05 | 2.5988e-05 | 2.5988e-05 | 0.0 | 0.00 Modify | 0.36121 | 0.36121 | 0.36121 | 0.0 | 0.84 Other | | 0.08571 | | | 0.20 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 17437 ave 17437 max 17437 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 3.16115e+06 ave 3.16115e+06 max 3.16115e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 3161152 Ave neighs/atom = 790.288 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 253.075289798557, Press = -1.46830390058496 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.65 | 18.65 | 18.65 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 17000 -85321.269 -85321.269 -85453.158 -85453.158 255.1479 255.1479 176903.23 176903.23 -1699.9708 -1699.9708 18000 -85324.179 -85324.179 -85456.327 -85456.327 255.65015 255.65015 176881 176881 -1057.9576 -1057.9576 Loop time of 41.7456 on 1 procs for 1000 steps with 4000 atoms Performance: 2.070 ns/day, 11.596 hours/ns, 23.955 timesteps/s 53.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 41.141 | 41.141 | 41.141 | 0.0 | 98.55 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.22523 | 0.22523 | 0.22523 | 0.0 | 0.54 Output | 3.2187e-05 | 3.2187e-05 | 3.2187e-05 | 0.0 | 0.00 Modify | 0.31297 | 0.31297 | 0.31297 | 0.0 | 0.75 Other | | 0.06616 | | | 0.16 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 17437 ave 17437 max 17437 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 3.16048e+06 ave 3.16048e+06 max 3.16048e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 3160482 Ave neighs/atom = 790.12 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 253.115056683829, Press = -0.957345121905389 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.65 | 18.65 | 18.65 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 18000 -85324.179 -85324.179 -85456.327 -85456.327 255.65015 255.65015 176881 176881 -1057.9576 -1057.9576 19000 -85319.596 -85319.596 -85453.736 -85453.736 259.50275 259.50275 176818.48 176818.48 1305.3319 1305.3319 Loop time of 49.0077 on 1 procs for 1000 steps with 4000 atoms Performance: 1.763 ns/day, 13.613 hours/ns, 20.405 timesteps/s 46.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 48.316 | 48.316 | 48.316 | 0.0 | 98.59 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.26247 | 0.26247 | 0.26247 | 0.0 | 0.54 Output | 3.4094e-05 | 3.4094e-05 | 3.4094e-05 | 0.0 | 0.00 Modify | 0.34294 | 0.34294 | 0.34294 | 0.0 | 0.70 Other | | 0.08585 | | | 0.18 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 17437 ave 17437 max 17437 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 3.1605e+06 ave 3.1605e+06 max 3.1605e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 3160502 Ave neighs/atom = 790.125 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 253.059896924035, Press = -1.0669601947716 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.65 | 18.65 | 18.65 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 19000 -85319.596 -85319.596 -85453.736 -85453.736 259.50275 259.50275 176818.48 176818.48 1305.3319 1305.3319 20000 -85326.885 -85326.885 -85453.39 -85453.39 244.73288 244.73288 176855.61 176855.61 -56.408461 -56.408461 Loop time of 48.4427 on 1 procs for 1000 steps with 4000 atoms Performance: 1.784 ns/day, 13.456 hours/ns, 20.643 timesteps/s 46.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 47.721 | 47.721 | 47.721 | 0.0 | 98.51 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.293 | 0.293 | 0.293 | 0.0 | 0.60 Output | 3.5048e-05 | 3.5048e-05 | 3.5048e-05 | 0.0 | 0.00 Modify | 0.34255 | 0.34255 | 0.34255 | 0.0 | 0.71 Other | | 0.08602 | | | 0.18 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 17437 ave 17437 max 17437 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 3.16074e+06 ave 3.16074e+06 max 3.16074e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 3160740 Ave neighs/atom = 790.185 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 252.961504727828, Press = -0.554074646431852 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.65 | 18.65 | 18.65 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 20000 -85326.885 -85326.885 -85453.39 -85453.39 244.73288 244.73288 176855.61 176855.61 -56.408461 -56.408461 21000 -85320.297 -85320.297 -85449.266 -85449.266 249.49937 249.49937 176869.65 176869.65 -340.35991 -340.35991 Loop time of 46.2463 on 1 procs for 1000 steps with 4000 atoms Performance: 1.868 ns/day, 12.846 hours/ns, 21.623 timesteps/s 48.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 45.615 | 45.615 | 45.615 | 0.0 | 98.63 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.18249 | 0.18249 | 0.18249 | 0.0 | 0.39 Output | 2.7895e-05 | 2.7895e-05 | 2.7895e-05 | 0.0 | 0.00 Modify | 0.38284 | 0.38284 | 0.38284 | 0.0 | 0.83 Other | | 0.06612 | | | 0.14 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 17437 ave 17437 max 17437 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 3.16079e+06 ave 3.16079e+06 max 3.16079e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 3160786 Ave neighs/atom = 790.197 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 252.923254017246, Press = -1.01388442368019 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.65 | 18.65 | 18.65 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 21000 -85320.297 -85320.297 -85449.266 -85449.266 249.49937 249.49937 176869.65 176869.65 -340.35991 -340.35991 22000 -85317.971 -85317.971 -85453.329 -85453.329 261.85875 261.85875 176867.52 176867.52 -419.00637 -419.00637 Loop time of 44.8199 on 1 procs for 1000 steps with 4000 atoms Performance: 1.928 ns/day, 12.450 hours/ns, 22.312 timesteps/s 50.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 44.14 | 44.14 | 44.14 | 0.0 | 98.48 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.27038 | 0.27038 | 0.27038 | 0.0 | 0.60 Output | 3.314e-05 | 3.314e-05 | 3.314e-05 | 0.0 | 0.00 Modify | 0.34381 | 0.34381 | 0.34381 | 0.0 | 0.77 Other | | 0.06601 | | | 0.15 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 17437 ave 17437 max 17437 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 3.16067e+06 ave 3.16067e+06 max 3.16067e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 3160672 Ave neighs/atom = 790.168 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 252.85460895154, Press = -0.790375393605933 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.65 | 18.65 | 18.65 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 22000 -85317.971 -85317.971 -85453.329 -85453.329 261.85875 261.85875 176867.52 176867.52 -419.00637 -419.00637 23000 -85322.624 -85322.624 -85448.841 -85448.841 244.17496 244.17496 176902.79 176902.79 -1515.3902 -1515.3902 Loop time of 50.6631 on 1 procs for 1000 steps with 4000 atoms Performance: 1.705 ns/day, 14.073 hours/ns, 19.738 timesteps/s 44.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 50.09 | 50.09 | 50.09 | 0.0 | 98.87 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.22335 | 0.22335 | 0.22335 | 0.0 | 0.44 Output | 2.5988e-05 | 2.5988e-05 | 2.5988e-05 | 0.0 | 0.00 Modify | 0.32355 | 0.32355 | 0.32355 | 0.0 | 0.64 Other | | 0.02595 | | | 0.05 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 17437 ave 17437 max 17437 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 3.16064e+06 ave 3.16064e+06 max 3.16064e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 3160644 Ave neighs/atom = 790.161 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 252.917094796363, Press = -1.13542569970684 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.65 | 18.65 | 18.65 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 23000 -85322.624 -85322.624 -85448.841 -85448.841 244.17496 244.17496 176902.79 176902.79 -1515.3902 -1515.3902 24000 -85315.23 -85315.23 -85446.669 -85446.669 254.27765 254.27765 176861.96 176861.96 79.558276 79.558276 Loop time of 49.6532 on 1 procs for 1000 steps with 4000 atoms Performance: 1.740 ns/day, 13.793 hours/ns, 20.140 timesteps/s 45.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 49.029 | 49.029 | 49.029 | 0.0 | 98.74 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.20321 | 0.20321 | 0.20321 | 0.0 | 0.41 Output | 3.314e-05 | 3.314e-05 | 3.314e-05 | 0.0 | 0.00 Modify | 0.37462 | 0.37462 | 0.37462 | 0.0 | 0.75 Other | | 0.04651 | | | 0.09 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 17437 ave 17437 max 17437 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 3.16055e+06 ave 3.16055e+06 max 3.16055e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 3160546 Ave neighs/atom = 790.136 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 252.995399799299, Press = -0.632987745812756 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.65 | 18.65 | 18.65 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 24000 -85315.23 -85315.23 -85446.669 -85446.669 254.27765 254.27765 176861.96 176861.96 79.558276 79.558276 25000 -85320.306 -85320.306 -85449.106 -85449.106 249.17082 249.17082 176787.72 176787.72 2598.2028 2598.2028 Loop time of 50.5314 on 1 procs for 1000 steps with 4000 atoms Performance: 1.710 ns/day, 14.037 hours/ns, 19.790 timesteps/s 45.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 49.937 | 49.937 | 49.937 | 0.0 | 98.82 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.18303 | 0.18303 | 0.18303 | 0.0 | 0.36 Output | 3.2902e-05 | 3.2902e-05 | 3.2902e-05 | 0.0 | 0.00 Modify | 0.34532 | 0.34532 | 0.34532 | 0.0 | 0.68 Other | | 0.0663 | | | 0.13 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 17437 ave 17437 max 17437 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 3.16073e+06 ave 3.16073e+06 max 3.16073e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 3160728 Ave neighs/atom = 790.182 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 253.013617557689, Press = -0.592829886463337 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.65 | 18.65 | 18.65 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 25000 -85320.306 -85320.306 -85449.106 -85449.106 249.17082 249.17082 176787.72 176787.72 2598.2028 2598.2028 26000 -85318.747 -85318.747 -85452.068 -85452.068 257.91739 257.91739 176912.29 176912.29 -1964.4677 -1964.4677 Loop time of 48.1637 on 1 procs for 1000 steps with 4000 atoms Performance: 1.794 ns/day, 13.379 hours/ns, 20.763 timesteps/s 46.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 47.429 | 47.429 | 47.429 | 0.0 | 98.48 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.26373 | 0.26373 | 0.26373 | 0.0 | 0.55 Output | 2.718e-05 | 2.718e-05 | 2.718e-05 | 0.0 | 0.00 Modify | 0.36438 | 0.36438 | 0.36438 | 0.0 | 0.76 Other | | 0.1063 | | | 0.22 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 17437 ave 17437 max 17437 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 3.16109e+06 ave 3.16109e+06 max 3.16109e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 3161092 Ave neighs/atom = 790.273 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 253.026446527037, Press = -1.01456211726253 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.65 | 18.65 | 18.65 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 26000 -85318.747 -85318.747 -85452.068 -85452.068 257.91739 257.91739 176912.29 176912.29 -1964.4677 -1964.4677 27000 -85321.058 -85321.058 -85450.443 -85450.443 250.30469 250.30469 176878.38 176878.38 -694.98523 -694.98523 Loop time of 45.2057 on 1 procs for 1000 steps with 4000 atoms Performance: 1.911 ns/day, 12.557 hours/ns, 22.121 timesteps/s 50.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 44.603 | 44.603 | 44.603 | 0.0 | 98.67 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.23305 | 0.23305 | 0.23305 | 0.0 | 0.52 Output | 3.2902e-05 | 3.2902e-05 | 3.2902e-05 | 0.0 | 0.00 Modify | 0.30372 | 0.30372 | 0.30372 | 0.0 | 0.67 Other | | 0.06634 | | | 0.15 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 17437 ave 17437 max 17437 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 3.16061e+06 ave 3.16061e+06 max 3.16061e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 3160606 Ave neighs/atom = 790.152 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 252.960715988632, Press = -0.238125936441673 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.65 | 18.65 | 18.65 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 27000 -85321.058 -85321.058 -85450.443 -85450.443 250.30469 250.30469 176878.38 176878.38 -694.98523 -694.98523 28000 -85322.973 -85322.973 -85452.394 -85452.394 250.37294 250.37294 176830.11 176830.11 926.49855 926.49855 Loop time of 41.1661 on 1 procs for 1000 steps with 4000 atoms Performance: 2.099 ns/day, 11.435 hours/ns, 24.292 timesteps/s 54.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 40.574 | 40.574 | 40.574 | 0.0 | 98.56 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.20281 | 0.20281 | 0.20281 | 0.0 | 0.49 Output | 3.314e-05 | 3.314e-05 | 3.314e-05 | 0.0 | 0.00 Modify | 0.28282 | 0.28282 | 0.28282 | 0.0 | 0.69 Other | | 0.1062 | | | 0.26 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 17437 ave 17437 max 17437 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 3.16069e+06 ave 3.16069e+06 max 3.16069e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 3160686 Ave neighs/atom = 790.172 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 252.932595712759, Press = -0.730057068034052 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.65 | 18.65 | 18.65 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 28000 -85322.973 -85322.973 -85452.394 -85452.394 250.37294 250.37294 176830.11 176830.11 926.49855 926.49855 29000 -85318.994 -85318.994 -85450.647 -85450.647 254.69225 254.69225 176851.46 176851.46 262.9372 262.9372 Loop time of 36.917 on 1 procs for 1000 steps with 4000 atoms Performance: 2.340 ns/day, 10.255 hours/ns, 27.088 timesteps/s 61.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 36.497 | 36.497 | 36.497 | 0.0 | 98.86 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.18235 | 0.18235 | 0.18235 | 0.0 | 0.49 Output | 3.3855e-05 | 3.3855e-05 | 3.3855e-05 | 0.0 | 0.00 Modify | 0.21157 | 0.21157 | 0.21157 | 0.0 | 0.57 Other | | 0.026 | | | 0.07 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 17437 ave 17437 max 17437 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 3.16062e+06 ave 3.16062e+06 max 3.16062e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 3160622 Ave neighs/atom = 790.155 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 252.933523136673, Press = -0.871634380971843 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.65 | 18.65 | 18.65 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 29000 -85318.994 -85318.994 -85450.647 -85450.647 254.69225 254.69225 176851.46 176851.46 262.9372 262.9372 30000 -85320.726 -85320.726 -85451.976 -85451.976 253.91152 253.91152 176900.53 176900.53 -1549.4607 -1549.4607 Loop time of 34.6185 on 1 procs for 1000 steps with 4000 atoms Performance: 2.496 ns/day, 9.616 hours/ns, 28.886 timesteps/s 65.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 34.145 | 34.145 | 34.145 | 0.0 | 98.63 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.16293 | 0.16293 | 0.16293 | 0.0 | 0.47 Output | 2.6941e-05 | 2.6941e-05 | 2.6941e-05 | 0.0 | 0.00 Modify | 0.26411 | 0.26411 | 0.26411 | 0.0 | 0.76 Other | | 0.04628 | | | 0.13 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 17437 ave 17437 max 17437 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 3.1608e+06 ave 3.1608e+06 max 3.1608e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 3160796 Ave neighs/atom = 790.199 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 252.945256188635, Press = -0.931791958573031 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.65 | 18.65 | 18.65 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 30000 -85320.726 -85320.726 -85451.976 -85451.976 253.91152 253.91152 176900.53 176900.53 -1549.4607 -1549.4607 31000 -85322.556 -85322.556 -85451.841 -85451.841 250.1111 250.1111 176861.35 176861.35 -158.65416 -158.65416 Loop time of 33.5222 on 1 procs for 1000 steps with 4000 atoms Performance: 2.577 ns/day, 9.312 hours/ns, 29.831 timesteps/s 66.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 33.119 | 33.119 | 33.119 | 0.0 | 98.80 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.11468 | 0.11468 | 0.11468 | 0.0 | 0.34 Output | 3.314e-05 | 3.314e-05 | 3.314e-05 | 0.0 | 0.00 Modify | 0.26267 | 0.26267 | 0.26267 | 0.0 | 0.78 Other | | 0.02623 | | | 0.08 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 17437 ave 17437 max 17437 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 3.16057e+06 ave 3.16057e+06 max 3.16057e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 3160574 Ave neighs/atom = 790.144 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 252.964072198095, Press = -0.415546664692718 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.65 | 18.65 | 18.65 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 31000 -85322.556 -85322.556 -85451.841 -85451.841 250.1111 250.1111 176861.35 176861.35 -158.65416 -158.65416 32000 -85317.102 -85317.102 -85449.008 -85449.008 255.18239 255.18239 176833.26 176833.26 994.98229 994.98229 Loop time of 34.126 on 1 procs for 1000 steps with 4000 atoms Performance: 2.532 ns/day, 9.479 hours/ns, 29.303 timesteps/s 65.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 33.635 | 33.635 | 33.635 | 0.0 | 98.56 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.20261 | 0.20261 | 0.20261 | 0.0 | 0.59 Output | 3.5048e-05 | 3.5048e-05 | 3.5048e-05 | 0.0 | 0.00 Modify | 0.26247 | 0.26247 | 0.26247 | 0.0 | 0.77 Other | | 0.02616 | | | 0.08 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 17437 ave 17437 max 17437 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 3.16069e+06 ave 3.16069e+06 max 3.16069e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 3160686 Ave neighs/atom = 790.172 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" 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 176857.570335637 print "LAMMPS calculation completed" LAMMPS calculation completed quit 0