# Variables that can be adjusted by kim-lammps-preprocessor to switch unit sets for # Simulator Models variable _u_distance equal 1.0 variable _u_energy equal 1.0 variable _u_mass equal 1.0 variable _u_time equal 1.0 variable _u_pressure equal 1.0 variable _u_temperature equal 1.0 # This line may be swapped out by kim-lammps-preprocessor if running against a Simulator # Model whose atom_style is not 'atomic' atom_style atomic # periodic boundary conditions along all three dimensions boundary p p p # Set neighbor skin variable neigh_skin equal 2.0*${_u_distance} variable neigh_skin equal 2.0*1 neighbor ${neigh_skin} bin neighbor 2 bin # create a supercell with cubic lattice (fcc, bcc, sc, or diamond) # using 10*10*10 conventional (orthogonal) unit cells variable latticeconst_converted equal 4.050000011920929*${_u_distance} variable latticeconst_converted equal 4.050000011920929*1 lattice fcc ${latticeconst_converted} lattice fcc 4.05000001192093 Lattice spacing in x,y,z = 4.05 4.05 4.05 region simbox block 0 10 0 10 0 10 units lattice create_box 1 simbox Created orthogonal box = (0 0 0) to (40.5 40.5 40.5) 1 by 1 by 1 MPI processor grid create_atoms 1 box Created 4000 atoms create_atoms CPU = 0.000492096 secs variable mass_converted equal 26.981538*${_u_mass} variable mass_converted equal 26.981538*1 # specify which KIM Model to use pair_style kim EAM_Dynamo_ZopeMishin_2003_Al__MO_664470114311_005 pair_coeff * * Al mass 1 ${mass_converted} mass 1 26.981538 # initial volume variable v equal vol # assign formula variable V0 equal ${v} # evaluate initial value variable V0 equal 66430.1255865992 variable V0_metal equal ${V0}/(${_u_distance}*${_u_distance}*${_u_distance}) variable V0_metal equal 66430.1255865992/(${_u_distance}*${_u_distance}*${_u_distance}) variable V0_metal equal 66430.1255865992/(1*${_u_distance}*${_u_distance}) variable V0_metal equal 66430.1255865992/(1*1*${_u_distance}) variable V0_metal equal 66430.1255865992/(1*1*1) variable V0_metal_times1000 equal ${V0_metal}*1000 variable V0_metal_times1000 equal 66430.1255865992*1000 print "Initial system volume: ${V0_metal} Angstroms^3" Initial system volume: 66430.1255865992 Angstroms^3 # set the time step to 0.001 picoseconds variable timestep_converted equal 0.001*${_u_time} variable timestep_converted equal 0.001*1 timestep ${timestep_converted} timestep 0.001 variable temp_converted equal 333.15*${_u_temperature} variable temp_converted equal 333.15*1 variable Tdamp_converted equal 0.1*${_u_time} variable Tdamp_converted equal 0.1*1 variable press_converted equal 0.0*${_u_pressure} variable press_converted equal 0.0*1 variable Pdamp_converted equal 1*${_u_time} variable Pdamp_converted equal 1*1 # create initial velocities consistent with the chosen temperature velocity all create ${temp_converted} 17 mom yes rot yes velocity all create 333.15 17 mom yes rot yes # set NPT ensemble for all atoms fix ensemble all npt temp ${temp_converted} ${temp_converted} ${Tdamp_converted} iso ${press_converted} ${press_converted} ${Pdamp_converted} fix ensemble all npt temp 333.15 ${temp_converted} ${Tdamp_converted} iso ${press_converted} ${press_converted} ${Pdamp_converted} fix ensemble all npt temp 333.15 333.15 ${Tdamp_converted} iso ${press_converted} ${press_converted} ${Pdamp_converted} fix ensemble all npt temp 333.15 333.15 0.1 iso ${press_converted} ${press_converted} ${Pdamp_converted} fix ensemble all npt temp 333.15 333.15 0.1 iso 0 ${press_converted} ${Pdamp_converted} fix ensemble all npt temp 333.15 333.15 0.1 iso 0 0 ${Pdamp_converted} fix ensemble all npt temp 333.15 333.15 0.1 iso 0 0 1 # compute the time averages of pressure, temperature, and volume, respectively # ignore the first 5000 timesteps variable etotal_metal equal etotal/${_u_energy} variable etotal_metal equal etotal/1 variable pe_metal equal pe/${_u_energy} variable pe_metal equal pe/1 variable T_metal equal temp/${_u_temperature} variable T_metal equal temp/1 variable V_metal equal vol/(${_u_distance}*${_u_distance}*${_u_distance}) variable V_metal equal vol/(1*${_u_distance}*${_u_distance}) variable V_metal equal vol/(1*1*${_u_distance}) variable V_metal equal vol/(1*1*1) variable P_metal equal press/${_u_pressure} variable P_metal equal press/1 fix avgmyTemp all ave/time 5 20 100 v_T_metal ave running start 5000 fix avgmyPress all ave/time 5 20 100 v_P_metal ave running start 5000 fix avgmyVol all ave/time 5 20 100 v_V_metal ave running start 5000 # extract fix quantities into variables so they can be used in if-else logic later. variable T equal f_avgmyTemp variable P equal f_avgmyPress variable V equal f_avgmyVol # set error bounds for temperature and pressure in original metal units (K and bar) variable T_low equal "333.15 - 0.2" variable T_up equal "333.15 + 0.2" variable P_low equal "0.0 - 0.2" variable P_up equal "0.0 + 0.2" # print to logfile every 1000 timesteps thermo_style custom step etotal v_etotal_metal pe v_pe_metal temp v_T_metal vol v_V_metal press v_P_metal thermo 1000 # Run a simulation for at most 2000*1000 timesteps. At each 1000th time step, check # whether the temperature and pressure have converged. If yes, break. label top variable a loop 2000 run 1000 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 8.72488 ghost atom cutoff = 8.72488 binsize = 4.36244, bins = 10 10 10 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 8.72488 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Per MPI rank memory allocation (min/avg/max) = 6.243 | 6.243 | 6.243 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 0 -13267.791 -13267.791 -13440 -13440 333.15 333.15 66430.126 66430.126 2768.8907 2768.8907 1000 -13074.153 -13074.153 -13244.951 -13244.951 330.42036 330.42036 67722.702 67722.702 -1361.0736 -1361.0736 Loop time of 38.8837 on 1 procs for 1000 steps with 4000 atoms Performance: 2.222 ns/day, 10.801 hours/ns, 25.718 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 | 38.186 | 38.186 | 38.186 | 0.0 | 98.20 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.18695 | 0.18695 | 0.18695 | 0.0 | 0.48 Output | 4.4107e-05 | 4.4107e-05 | 4.4107e-05 | 0.0 | 0.00 Modify | 0.45519 | 0.45519 | 0.45519 | 0.0 | 1.17 Other | | 0.05594 | | | 0.14 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 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: 704000 ave 704000 max 704000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 704000 Ave neighs/atom = 176 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 = ${P}" flag: Temp = 0, Press = 0 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 6.243 | 6.243 | 6.243 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 1000 -13074.153 -13074.153 -13244.951 -13244.951 330.42036 330.42036 67722.702 67722.702 -1361.0736 -1361.0736 2000 -13091.605 -13091.605 -13259.257 -13259.257 324.3342 324.3342 67411.76 67411.76 1078.1149 1078.1149 Loop time of 40.0498 on 1 procs for 1000 steps with 4000 atoms Performance: 2.157 ns/day, 11.125 hours/ns, 24.969 timesteps/s 38.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 39.453 | 39.453 | 39.453 | 0.0 | 98.51 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.13506 | 0.13506 | 0.13506 | 0.0 | 0.34 Output | 4.4107e-05 | 4.4107e-05 | 4.4107e-05 | 0.0 | 0.00 Modify | 0.43924 | 0.43924 | 0.43924 | 0.0 | 1.10 Other | | 0.02259 | | | 0.06 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 659204 ave 659204 max 659204 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 659204 Ave neighs/atom = 164.801 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 0, Press = 0 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 6.243 | 6.243 | 6.243 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 2000 -13091.605 -13091.605 -13259.257 -13259.257 324.3342 324.3342 67411.76 67411.76 1078.1149 1078.1149 3000 -13079.163 -13079.163 -13255.854 -13255.854 341.82125 341.82125 67577.974 67577.974 -446.59349 -446.59349 Loop time of 40.5011 on 1 procs for 1000 steps with 4000 atoms Performance: 2.133 ns/day, 11.250 hours/ns, 24.691 timesteps/s 38.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 39.899 | 39.899 | 39.899 | 0.0 | 98.51 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.11361 | 0.11361 | 0.11361 | 0.0 | 0.28 Output | 4.5061e-05 | 4.5061e-05 | 4.5061e-05 | 0.0 | 0.00 Modify | 0.44668 | 0.44668 | 0.44668 | 0.0 | 1.10 Other | | 0.04195 | | | 0.10 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 665096 ave 665096 max 665096 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 665096 Ave neighs/atom = 166.274 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 0, Press = 0 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 6.243 | 6.243 | 6.243 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 3000 -13079.163 -13079.163 -13255.854 -13255.854 341.82125 341.82125 67577.974 67577.974 -446.59349 -446.59349 4000 -13090.135 -13090.135 -13260.036 -13260.036 328.68536 328.68536 67469.255 67469.255 524.3901 524.3901 Loop time of 39.6149 on 1 procs for 1000 steps with 4000 atoms Performance: 2.181 ns/day, 11.004 hours/ns, 25.243 timesteps/s 39.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 38.879 | 38.879 | 38.879 | 0.0 | 98.14 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.14457 | 0.14457 | 0.14457 | 0.0 | 0.36 Output | 4.6015e-05 | 4.6015e-05 | 4.6015e-05 | 0.0 | 0.00 Modify | 0.54912 | 0.54912 | 0.54912 | 0.0 | 1.39 Other | | 0.04211 | | | 0.11 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 662418 ave 662418 max 662418 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 662418 Ave neighs/atom = 165.605 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 0, Press = 0 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 6.243 | 6.243 | 6.243 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 4000 -13090.135 -13090.135 -13260.036 -13260.036 328.68536 328.68536 67469.255 67469.255 524.3901 524.3901 5000 -13080.316 -13080.316 -13255.829 -13255.829 339.54119 339.54119 67603.792 67603.792 -648.09662 -648.09662 Loop time of 44.2908 on 1 procs for 1000 steps with 4000 atoms Performance: 1.951 ns/day, 12.303 hours/ns, 22.578 timesteps/s 35.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 43.705 | 43.705 | 43.705 | 0.0 | 98.68 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.094187 | 0.094187 | 0.094187 | 0.0 | 0.21 Output | 3.3855e-05 | 3.3855e-05 | 3.3855e-05 | 0.0 | 0.00 Modify | 0.46958 | 0.46958 | 0.46958 | 0.0 | 1.06 Other | | 0.022 | | | 0.05 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 663944 ave 663944 max 663944 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 663944 Ave neighs/atom = 165.986 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 336.864833186254, Press = -235.099810621135 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 6.243 | 6.243 | 6.243 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 5000 -13080.316 -13080.316 -13255.829 -13255.829 339.54119 339.54119 67603.792 67603.792 -648.09662 -648.09662 6000 -13090.264 -13090.264 -13261.847 -13261.847 331.93802 331.93802 67458.922 67458.922 487.14811 487.14811 Loop time of 41.4196 on 1 procs for 1000 steps with 4000 atoms Performance: 2.086 ns/day, 11.505 hours/ns, 24.143 timesteps/s 38.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 40.591 | 40.591 | 40.591 | 0.0 | 98.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.17405 | 0.17405 | 0.17405 | 0.0 | 0.42 Output | 2.6941e-05 | 2.6941e-05 | 2.6941e-05 | 0.0 | 0.00 Modify | 0.58118 | 0.58118 | 0.58118 | 0.0 | 1.40 Other | | 0.07282 | | | 0.18 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 661540 ave 661540 max 661540 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 661540 Ave neighs/atom = 165.385 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 333.085391723711, Press = -11.2464496399185 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 6.243 | 6.243 | 6.243 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 6000 -13090.264 -13090.264 -13261.847 -13261.847 331.93802 331.93802 67458.922 67458.922 487.14811 487.14811 7000 -13081.242 -13081.242 -13258.564 -13258.564 343.04157 343.04157 67630.692 67630.692 -1105.3367 -1105.3367 Loop time of 43.1735 on 1 procs for 1000 steps with 4000 atoms Performance: 2.001 ns/day, 11.993 hours/ns, 23.162 timesteps/s 36.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 42.481 | 42.481 | 42.481 | 0.0 | 98.40 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.19451 | 0.19451 | 0.19451 | 0.0 | 0.45 Output | 3.2902e-05 | 3.2902e-05 | 3.2902e-05 | 0.0 | 0.00 Modify | 0.3751 | 0.3751 | 0.3751 | 0.0 | 0.87 Other | | 0.1225 | | | 0.28 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 664404 ave 664404 max 664404 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 664404 Ave neighs/atom = 166.101 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 333.365240830584, Press = -11.0661439377056 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 6.243 | 6.243 | 6.243 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 7000 -13081.242 -13081.242 -13258.564 -13258.564 343.04157 343.04157 67630.692 67630.692 -1105.3367 -1105.3367 8000 -13087.662 -13087.662 -13259.86 -13259.86 333.12811 333.12811 67353.923 67353.923 1833.4551 1833.4551 Loop time of 44.1775 on 1 procs for 1000 steps with 4000 atoms Performance: 1.956 ns/day, 12.272 hours/ns, 22.636 timesteps/s 35.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 43.425 | 43.425 | 43.425 | 0.0 | 98.30 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.1548 | 0.1548 | 0.1548 | 0.0 | 0.35 Output | 2.6941e-05 | 2.6941e-05 | 2.6941e-05 | 0.0 | 0.00 Modify | 0.55579 | 0.55579 | 0.55579 | 0.0 | 1.26 Other | | 0.04215 | | | 0.10 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 661212 ave 661212 max 661212 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 661212 Ave neighs/atom = 165.303 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 333.149474050293, Press = -1.95209335465294 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 6.243 | 6.243 | 6.243 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 8000 -13087.662 -13087.662 -13259.86 -13259.86 333.12811 333.12811 67353.923 67353.923 1833.4551 1833.4551 9000 -13084.406 -13084.406 -13256.535 -13256.535 332.99539 332.99539 67631.104 67631.104 -1191.8781 -1191.8781 Loop time of 43.0943 on 1 procs for 1000 steps with 4000 atoms Performance: 2.005 ns/day, 11.971 hours/ns, 23.205 timesteps/s 36.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 42.341 | 42.341 | 42.341 | 0.0 | 98.25 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.15411 | 0.15411 | 0.15411 | 0.0 | 0.36 Output | 2.5988e-05 | 2.5988e-05 | 2.5988e-05 | 0.0 | 0.00 Modify | 0.55752 | 0.55752 | 0.55752 | 0.0 | 1.29 Other | | 0.04203 | | | 0.10 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 665550 ave 665550 max 665550 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 665550 Ave neighs/atom = 166.387 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 333.067595486663, Press = -5.52864401342615 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 6.243 | 6.243 | 6.243 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 9000 -13084.406 -13084.406 -13256.535 -13256.535 332.99539 332.99539 67631.104 67631.104 -1191.8781 -1191.8781 10000 -13084.912 -13084.912 -13256.756 -13256.756 332.44351 332.44351 67470.657 67470.657 602.75716 602.75716 Loop time of 41.5219 on 1 procs for 1000 steps with 4000 atoms Performance: 2.081 ns/day, 11.534 hours/ns, 24.084 timesteps/s 37.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 40.845 | 40.845 | 40.845 | 0.0 | 98.37 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.14344 | 0.14344 | 0.14344 | 0.0 | 0.35 Output | 6.1035e-05 | 6.1035e-05 | 6.1035e-05 | 0.0 | 0.00 Modify | 0.49159 | 0.49159 | 0.49159 | 0.0 | 1.18 Other | | 0.04181 | | | 0.10 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 661770 ave 661770 max 661770 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 661770 Ave neighs/atom = 165.442 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 332.762558858625, Press = -3.05011116157943 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 6.243 | 6.243 | 6.243 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 10000 -13084.912 -13084.912 -13256.756 -13256.756 332.44351 332.44351 67470.657 67470.657 602.75716 602.75716 11000 -13087.12 -13087.12 -13257.44 -13257.44 329.49408 329.49408 67607.731 67607.731 -860.69895 -860.69895 Loop time of 40.9455 on 1 procs for 1000 steps with 4000 atoms Performance: 2.110 ns/day, 11.374 hours/ns, 24.423 timesteps/s 38.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 40.197 | 40.197 | 40.197 | 0.0 | 98.17 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.22387 | 0.22387 | 0.22387 | 0.0 | 0.55 Output | 3.4094e-05 | 3.4094e-05 | 3.4094e-05 | 0.0 | 0.00 Modify | 0.48288 | 0.48288 | 0.48288 | 0.0 | 1.18 Other | | 0.04184 | | | 0.10 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 663808 ave 663808 max 663808 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 663808 Ave neighs/atom = 165.952 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 332.616711813958, Press = -4.92473254929769 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 6.243 | 6.243 | 6.243 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 11000 -13087.12 -13087.12 -13257.44 -13257.44 329.49408 329.49408 67607.731 67607.731 -860.69895 -860.69895 12000 -13080.945 -13080.945 -13254.604 -13254.604 335.95512 335.95512 67519.254 67519.254 398.32633 398.32633 Loop time of 39.1883 on 1 procs for 1000 steps with 4000 atoms Performance: 2.205 ns/day, 10.886 hours/ns, 25.518 timesteps/s 40.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 38.638 | 38.638 | 38.638 | 0.0 | 98.60 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.10754 | 0.10754 | 0.10754 | 0.0 | 0.27 Output | 3.4094e-05 | 3.4094e-05 | 3.4094e-05 | 0.0 | 0.00 Modify | 0.4211 | 0.4211 | 0.4211 | 0.0 | 1.07 Other | | 0.0219 | | | 0.06 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 662228 ave 662228 max 662228 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 662228 Ave neighs/atom = 165.557 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 332.465817388268, Press = 2.69831256689174 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 6.243 | 6.243 | 6.243 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 12000 -13080.945 -13080.945 -13254.604 -13254.604 335.95512 335.95512 67519.254 67519.254 398.32633 398.32633 13000 -13087.83 -13087.83 -13256.561 -13256.561 326.42238 326.42238 67573.72 67573.72 -506.09685 -506.09685 Loop time of 38.0438 on 1 procs for 1000 steps with 4000 atoms Performance: 2.271 ns/day, 10.568 hours/ns, 26.285 timesteps/s 41.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 37.551 | 37.551 | 37.551 | 0.0 | 98.71 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.083598 | 0.083598 | 0.083598 | 0.0 | 0.22 Output | 3.6001e-05 | 3.6001e-05 | 3.6001e-05 | 0.0 | 0.00 Modify | 0.38675 | 0.38675 | 0.38675 | 0.0 | 1.02 Other | | 0.02212 | | | 0.06 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 662768 ave 662768 max 662768 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 662768 Ave neighs/atom = 165.692 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 332.641802419032, Press = -9.35903601525221 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 6.243 | 6.243 | 6.243 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 13000 -13087.83 -13087.83 -13256.561 -13256.561 326.42238 326.42238 67573.72 67573.72 -506.09685 -506.09685 14000 -13081.131 -13081.131 -13254.593 -13254.593 335.57463 335.57463 67482.683 67482.683 768.47092 768.47092 Loop time of 36.8922 on 1 procs for 1000 steps with 4000 atoms Performance: 2.342 ns/day, 10.248 hours/ns, 27.106 timesteps/s 42.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 36.282 | 36.282 | 36.282 | 0.0 | 98.35 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.15401 | 0.15401 | 0.15401 | 0.0 | 0.42 Output | 5.1022e-05 | 5.1022e-05 | 5.1022e-05 | 0.0 | 0.00 Modify | 0.37566 | 0.37566 | 0.37566 | 0.0 | 1.02 Other | | 0.0808 | | | 0.22 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 662572 ave 662572 max 662572 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 662572 Ave neighs/atom = 165.643 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 332.902646264485, Press = 4.73325985925167 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 6.243 | 6.243 | 6.243 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 14000 -13081.131 -13081.131 -13254.593 -13254.593 335.57463 335.57463 67482.683 67482.683 768.47092 768.47092 15000 -13087.088 -13087.088 -13257.175 -13257.175 329.0432 329.0432 67527.698 67527.698 5.679857 5.679857 Loop time of 38.2022 on 1 procs for 1000 steps with 4000 atoms Performance: 2.262 ns/day, 10.612 hours/ns, 26.177 timesteps/s 41.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 37.611 | 37.611 | 37.611 | 0.0 | 98.45 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.13416 | 0.13416 | 0.13416 | 0.0 | 0.35 Output | 3.4094e-05 | 3.4094e-05 | 3.4094e-05 | 0.0 | 0.00 Modify | 0.37512 | 0.37512 | 0.37512 | 0.0 | 0.98 Other | | 0.08208 | | | 0.21 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 663524 ave 663524 max 663524 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 663524 Ave neighs/atom = 165.881 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 333.022675129609, Press = -3.38800109728033 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 6.243 | 6.243 | 6.243 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 15000 -13087.088 -13087.088 -13257.175 -13257.175 329.0432 329.0432 67527.698 67527.698 5.679857 5.679857 16000 -13085.132 -13085.132 -13258.943 -13258.943 336.2483 336.2483 67532.168 67532.168 -124.9088 -124.9088 Loop time of 36.6057 on 1 procs for 1000 steps with 4000 atoms Performance: 2.360 ns/day, 10.168 hours/ns, 27.318 timesteps/s 42.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 35.926 | 35.926 | 35.926 | 0.0 | 98.14 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.19361 | 0.19361 | 0.19361 | 0.0 | 0.53 Output | 3.6001e-05 | 3.6001e-05 | 3.6001e-05 | 0.0 | 0.00 Modify | 0.42449 | 0.42449 | 0.42449 | 0.0 | 1.16 Other | | 0.06199 | | | 0.17 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 662560 ave 662560 max 662560 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 662560 Ave neighs/atom = 165.64 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 333.042961530379, Press = 0.952524519478412 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 6.243 | 6.243 | 6.243 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 16000 -13085.132 -13085.132 -13258.943 -13258.943 336.2483 336.2483 67532.168 67532.168 -124.9088 -124.9088 17000 -13083.649 -13083.649 -13258.215 -13258.215 337.70885 337.70885 67564.573 67564.573 -321.75414 -321.75414 Loop time of 34.3066 on 1 procs for 1000 steps with 4000 atoms Performance: 2.518 ns/day, 9.530 hours/ns, 29.149 timesteps/s 45.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 33.756 | 33.756 | 33.756 | 0.0 | 98.39 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.1634 | 0.1634 | 0.1634 | 0.0 | 0.48 Output | 3.3855e-05 | 3.3855e-05 | 3.3855e-05 | 0.0 | 0.00 Modify | 0.3355 | 0.3355 | 0.3355 | 0.0 | 0.98 Other | | 0.05197 | | | 0.15 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 662782 ave 662782 max 662782 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 662782 Ave neighs/atom = 165.696 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 332.902094345998, Press = -1.79701117175616 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 6.243 | 6.243 | 6.243 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 17000 -13083.649 -13083.649 -13258.215 -13258.215 337.70885 337.70885 67564.573 67564.573 -321.75414 -321.75414 18000 -13079.339 -13079.339 -13254.459 -13254.459 338.78174 338.78174 67533.905 67533.905 303.78734 303.78734 Loop time of 33.2924 on 1 procs for 1000 steps with 4000 atoms Performance: 2.595 ns/day, 9.248 hours/ns, 30.037 timesteps/s 46.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 32.843 | 32.843 | 32.843 | 0.0 | 98.65 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.05331 | 0.05331 | 0.05331 | 0.0 | 0.16 Output | 2.718e-05 | 2.718e-05 | 2.718e-05 | 0.0 | 0.00 Modify | 0.35358 | 0.35358 | 0.35358 | 0.0 | 1.06 Other | | 0.04201 | | | 0.13 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 662350 ave 662350 max 662350 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 662350 Ave neighs/atom = 165.588 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 332.888433391257, Press = 0.91245665716806 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 6.243 | 6.243 | 6.243 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 18000 -13079.339 -13079.339 -13254.459 -13254.459 338.78174 338.78174 67533.905 67533.905 303.78734 303.78734 19000 -13085.782 -13085.782 -13259.004 -13259.004 335.11004 335.11004 67523.158 67523.158 -70.83356 -70.83356 Loop time of 32.6604 on 1 procs for 1000 steps with 4000 atoms Performance: 2.645 ns/day, 9.072 hours/ns, 30.618 timesteps/s 48.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 32.079 | 32.079 | 32.079 | 0.0 | 98.22 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.12434 | 0.12434 | 0.12434 | 0.0 | 0.38 Output | 3.2902e-05 | 3.2902e-05 | 3.2902e-05 | 0.0 | 0.00 Modify | 0.39488 | 0.39488 | 0.39488 | 0.0 | 1.21 Other | | 0.06234 | | | 0.19 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 662368 ave 662368 max 662368 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 662368 Ave neighs/atom = 165.592 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 333.038078816018, Press = -3.7570112376026 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 6.243 | 6.243 | 6.243 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 19000 -13085.782 -13085.782 -13259.004 -13259.004 335.11004 335.11004 67523.158 67523.158 -70.83356 -70.83356 20000 -13084.676 -13084.676 -13257.611 -13257.611 334.55555 334.55555 67529.802 67529.802 0.24423397 0.24423397 Loop time of 30.3435 on 1 procs for 1000 steps with 4000 atoms Performance: 2.847 ns/day, 8.429 hours/ns, 32.956 timesteps/s 51.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 29.819 | 29.819 | 29.819 | 0.0 | 98.27 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.096948 | 0.096948 | 0.096948 | 0.0 | 0.32 Output | 4.1008e-05 | 4.1008e-05 | 4.1008e-05 | 0.0 | 0.00 Modify | 0.36488 | 0.36488 | 0.36488 | 0.0 | 1.20 Other | | 0.06222 | | | 0.21 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 663462 ave 663462 max 663462 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 663462 Ave neighs/atom = 165.865 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 333.044785317948, Press = 1.42024418082207 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 6.243 | 6.243 | 6.243 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 20000 -13084.676 -13084.676 -13257.611 -13257.611 334.55555 334.55555 67529.802 67529.802 0.24423397 0.24423397 21000 -13093.732 -13093.732 -13262.909 -13262.909 327.28496 327.28496 67507.484 67507.484 -57.269002 -57.269002 Loop time of 28.6188 on 1 procs for 1000 steps with 4000 atoms Performance: 3.019 ns/day, 7.950 hours/ns, 34.942 timesteps/s 54.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 28.098 | 28.098 | 28.098 | 0.0 | 98.18 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.093031 | 0.093031 | 0.093031 | 0.0 | 0.33 Output | 2.718e-05 | 2.718e-05 | 2.718e-05 | 0.0 | 0.00 Modify | 0.38565 | 0.38565 | 0.38565 | 0.0 | 1.35 Other | | 0.04242 | | | 0.15 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 662802 ave 662802 max 662802 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 662802 Ave neighs/atom = 165.701 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 332.975821513679, Press = -2.19661787493352 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 6.243 | 6.243 | 6.243 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 21000 -13093.732 -13093.732 -13262.909 -13262.909 327.28496 327.28496 67507.484 67507.484 -57.269002 -57.269002 22000 -13084.113 -13084.113 -13257.26 -13257.26 334.96359 334.96359 67525.724 67525.724 153.42999 153.42999 Loop time of 37.0068 on 1 procs for 1000 steps with 4000 atoms Performance: 2.335 ns/day, 10.280 hours/ns, 27.022 timesteps/s 41.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 36.387 | 36.387 | 36.387 | 0.0 | 98.32 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.073333 | 0.073333 | 0.073333 | 0.0 | 0.20 Output | 4.5776e-05 | 4.5776e-05 | 4.5776e-05 | 0.0 | 0.00 Modify | 0.47466 | 0.47466 | 0.47466 | 0.0 | 1.28 Other | | 0.07182 | | | 0.19 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 663676 ave 663676 max 663676 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 663676 Ave neighs/atom = 165.919 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 332.887106332129, Press = 1.13117546171597 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 6.243 | 6.243 | 6.243 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 22000 -13084.113 -13084.113 -13257.26 -13257.26 334.96359 334.96359 67525.724 67525.724 153.42999 153.42999 23000 -13083.571 -13083.571 -13254.398 -13254.398 330.47581 330.47581 67528.552 67528.552 192.86568 192.86568 Loop time of 42.023 on 1 procs for 1000 steps with 4000 atoms Performance: 2.056 ns/day, 11.673 hours/ns, 23.796 timesteps/s 36.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 41.274 | 41.274 | 41.274 | 0.0 | 98.22 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.1533 | 0.1533 | 0.1533 | 0.0 | 0.36 Output | 3.4094e-05 | 3.4094e-05 | 3.4094e-05 | 0.0 | 0.00 Modify | 0.49324 | 0.49324 | 0.49324 | 0.0 | 1.17 Other | | 0.1022 | | | 0.24 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 662914 ave 662914 max 662914 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 662914 Ave neighs/atom = 165.728 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 332.921292763246, Press = -2.13396177443406 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 6.243 | 6.243 | 6.243 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 23000 -13083.571 -13083.571 -13254.398 -13254.398 330.47581 330.47581 67528.552 67528.552 192.86568 192.86568 24000 -13083.503 -13083.503 -13256.26 -13256.26 334.20846 334.20846 67526.509 67526.509 227.32335 227.32335 Loop time of 41.3459 on 1 procs for 1000 steps with 4000 atoms Performance: 2.090 ns/day, 11.485 hours/ns, 24.186 timesteps/s 37.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 40.474 | 40.474 | 40.474 | 0.0 | 97.89 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.16411 | 0.16411 | 0.16411 | 0.0 | 0.40 Output | 3.2902e-05 | 3.2902e-05 | 3.2902e-05 | 0.0 | 0.00 Modify | 0.68608 | 0.68608 | 0.68608 | 0.0 | 1.66 Other | | 0.02164 | | | 0.05 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 662830 ave 662830 max 662830 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 662830 Ave neighs/atom = 165.708 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 332.925125282855, Press = 1.04002735194611 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 6.243 | 6.243 | 6.243 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 24000 -13083.503 -13083.503 -13256.26 -13256.26 334.20846 334.20846 67526.509 67526.509 227.32335 227.32335 25000 -13082.435 -13082.435 -13255.715 -13255.715 335.22217 335.22217 67523.209 67523.209 202.23954 202.23954 Loop time of 42.3056 on 1 procs for 1000 steps with 4000 atoms Performance: 2.042 ns/day, 11.752 hours/ns, 23.638 timesteps/s 36.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 41.819 | 41.819 | 41.819 | 0.0 | 98.85 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.09325 | 0.09325 | 0.09325 | 0.0 | 0.22 Output | 0.00010109 | 0.00010109 | 0.00010109 | 0.0 | 0.00 Modify | 0.37204 | 0.37204 | 0.37204 | 0.0 | 0.88 Other | | 0.02162 | | | 0.05 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 663106 ave 663106 max 663106 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 663106 Ave neighs/atom = 165.776 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 332.928259070384, Press = -2.3084005946317 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 6.243 | 6.243 | 6.243 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 25000 -13082.435 -13082.435 -13255.715 -13255.715 335.22217 335.22217 67523.209 67523.209 202.23954 202.23954 26000 -13083.875 -13083.875 -13256.989 -13256.989 334.90117 334.90117 67580.952 67580.952 -426.73749 -426.73749 Loop time of 40.7545 on 1 procs for 1000 steps with 4000 atoms Performance: 2.120 ns/day, 11.321 hours/ns, 24.537 timesteps/s 38.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 40.206 | 40.206 | 40.206 | 0.0 | 98.65 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.13321 | 0.13321 | 0.13321 | 0.0 | 0.33 Output | 3.4094e-05 | 3.4094e-05 | 3.4094e-05 | 0.0 | 0.00 Modify | 0.36311 | 0.36311 | 0.36311 | 0.0 | 0.89 Other | | 0.0518 | | | 0.13 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 662800 ave 662800 max 662800 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 662800 Ave neighs/atom = 165.7 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 332.912102928143, Press = 0.456363370104465 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 6.243 | 6.243 | 6.243 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 26000 -13083.875 -13083.875 -13256.989 -13256.989 334.90117 334.90117 67580.952 67580.952 -426.73749 -426.73749 27000 -13089.276 -13089.276 -13257.206 -13257.206 324.87188 324.87188 67497.268 67497.268 342.32145 342.32145 Loop time of 38.15 on 1 procs for 1000 steps with 4000 atoms Performance: 2.265 ns/day, 10.597 hours/ns, 26.212 timesteps/s 40.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 37.536 | 37.536 | 37.536 | 0.0 | 98.39 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.093299 | 0.093299 | 0.093299 | 0.0 | 0.24 Output | 3.4094e-05 | 3.4094e-05 | 3.4094e-05 | 0.0 | 0.00 Modify | 0.47848 | 0.47848 | 0.47848 | 0.0 | 1.25 Other | | 0.04191 | | | 0.11 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 662192 ave 662192 max 662192 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 662192 Ave neighs/atom = 165.548 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 332.846205801413, Press = -1.30979883915256 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 6.243 | 6.243 | 6.243 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 27000 -13089.276 -13089.276 -13257.206 -13257.206 324.87188 324.87188 67497.268 67497.268 342.32145 342.32145 28000 -13088.819 -13088.819 -13257.354 -13257.354 326.04156 326.04156 67561.105 67561.105 -386.52622 -386.52622 Loop time of 40.6255 on 1 procs for 1000 steps with 4000 atoms Performance: 2.127 ns/day, 11.285 hours/ns, 24.615 timesteps/s 38.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 39.857 | 39.857 | 39.857 | 0.0 | 98.11 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.1733 | 0.1733 | 0.1733 | 0.0 | 0.43 Output | 3.314e-05 | 3.314e-05 | 3.314e-05 | 0.0 | 0.00 Modify | 0.57379 | 0.57379 | 0.57379 | 0.0 | 1.41 Other | | 0.02186 | | | 0.05 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 662864 ave 662864 max 662864 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 662864 Ave neighs/atom = 165.716 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 332.829488638087, Press = -0.340895926230102 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 6.243 | 6.243 | 6.243 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 28000 -13088.819 -13088.819 -13257.354 -13257.354 326.04156 326.04156 67561.105 67561.105 -386.52622 -386.52622 29000 -13087.199 -13087.199 -13258.65 -13258.65 331.68352 331.68352 67498.779 67498.779 313.89811 313.89811 Loop time of 41.1075 on 1 procs for 1000 steps with 4000 atoms Performance: 2.102 ns/day, 11.419 hours/ns, 24.326 timesteps/s 37.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 40.306 | 40.306 | 40.306 | 0.0 | 98.05 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.17386 | 0.17386 | 0.17386 | 0.0 | 0.42 Output | 3.3855e-05 | 3.3855e-05 | 3.3855e-05 | 0.0 | 0.00 Modify | 0.54531 | 0.54531 | 0.54531 | 0.0 | 1.33 Other | | 0.08212 | | | 0.20 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 662492 ave 662492 max 662492 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 662492 Ave neighs/atom = 165.623 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 332.869800869939, Press = -0.964256163851472 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 6.243 | 6.243 | 6.243 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 29000 -13087.199 -13087.199 -13258.65 -13258.65 331.68352 331.68352 67498.779 67498.779 313.89811 313.89811 30000 -13085.153 -13085.153 -13257.401 -13257.401 333.22433 333.22433 67606.818 67606.818 -803.98557 -803.98557 Loop time of 41.2141 on 1 procs for 1000 steps with 4000 atoms Performance: 2.096 ns/day, 11.448 hours/ns, 24.264 timesteps/s 37.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 40.577 | 40.577 | 40.577 | 0.0 | 98.46 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.10311 | 0.10311 | 0.10311 | 0.0 | 0.25 Output | 2.5988e-05 | 2.5988e-05 | 2.5988e-05 | 0.0 | 0.00 Modify | 0.4518 | 0.4518 | 0.4518 | 0.0 | 1.10 Other | | 0.08175 | | | 0.20 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 663360 ave 663360 max 663360 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 663360 Ave neighs/atom = 165.84 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 332.768627150559, Press = -0.204775785682716 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 6.243 | 6.243 | 6.243 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 30000 -13085.153 -13085.153 -13257.401 -13257.401 333.22433 333.22433 67606.818 67606.818 -803.98557 -803.98557 31000 -13085.105 -13085.105 -13255.003 -13255.003 328.67858 328.67858 67398.032 67398.032 1507.9406 1507.9406 Loop time of 40.5661 on 1 procs for 1000 steps with 4000 atoms Performance: 2.130 ns/day, 11.268 hours/ns, 24.651 timesteps/s 38.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 39.756 | 39.756 | 39.756 | 0.0 | 98.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.17369 | 0.17369 | 0.17369 | 0.0 | 0.43 Output | 3.6001e-05 | 3.6001e-05 | 3.6001e-05 | 0.0 | 0.00 Modify | 0.57411 | 0.57411 | 0.57411 | 0.0 | 1.42 Other | | 0.062 | | | 0.15 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 661736 ave 661736 max 661736 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 661736 Ave neighs/atom = 165.434 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 332.761350921636, Press = -0.146208467894467 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 6.243 | 6.243 | 6.243 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 31000 -13085.105 -13085.105 -13255.003 -13255.003 328.67858 328.67858 67398.032 67398.032 1507.9406 1507.9406 32000 -13087 -13087 -13257.7 -13257.7 330.22937 330.22937 67687.363 67687.363 -1734.2909 -1734.2909 Loop time of 40.7015 on 1 procs for 1000 steps with 4000 atoms Performance: 2.123 ns/day, 11.306 hours/ns, 24.569 timesteps/s 38.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 40.204 | 40.204 | 40.204 | 0.0 | 98.78 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.11327 | 0.11327 | 0.11327 | 0.0 | 0.28 Output | 2.8133e-05 | 2.8133e-05 | 2.8133e-05 | 0.0 | 0.00 Modify | 0.3418 | 0.3418 | 0.3418 | 0.0 | 0.84 Other | | 0.04212 | | | 0.10 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 664364 ave 664364 max 664364 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 664364 Ave neighs/atom = 166.091 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 332.760318265621, Press = -1.09340320870193 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 6.243 | 6.243 | 6.243 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 32000 -13087 -13087 -13257.7 -13257.7 330.22937 330.22937 67687.363 67687.363 -1734.2909 -1734.2909 33000 -13084.859 -13084.859 -13256.358 -13256.358 331.77689 331.77689 67403.954 67403.954 1477.0846 1477.0846 Loop time of 37.8158 on 1 procs for 1000 steps with 4000 atoms Performance: 2.285 ns/day, 10.504 hours/ns, 26.444 timesteps/s 41.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 37.225 | 37.225 | 37.225 | 0.0 | 98.44 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.093828 | 0.093828 | 0.093828 | 0.0 | 0.25 Output | 3.4094e-05 | 3.4094e-05 | 3.4094e-05 | 0.0 | 0.00 Modify | 0.4744 | 0.4744 | 0.4744 | 0.0 | 1.25 Other | | 0.02266 | | | 0.06 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 660588 ave 660588 max 660588 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 660588 Ave neighs/atom = 165.147 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 332.681588382817, Press = 0.300107094844581 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 6.243 | 6.243 | 6.243 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 33000 -13084.859 -13084.859 -13256.358 -13256.358 331.77689 331.77689 67403.954 67403.954 1477.0846 1477.0846 34000 -13087.963 -13087.963 -13258.476 -13258.476 329.86913 329.86913 67619.315 67619.315 -1101.4647 -1101.4647 Loop time of 36.8921 on 1 procs for 1000 steps with 4000 atoms Performance: 2.342 ns/day, 10.248 hours/ns, 27.106 timesteps/s 42.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 36.303 | 36.303 | 36.303 | 0.0 | 98.40 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.11391 | 0.11391 | 0.11391 | 0.0 | 0.31 Output | 3.1948e-05 | 3.1948e-05 | 3.1948e-05 | 0.0 | 0.00 Modify | 0.43373 | 0.43373 | 0.43373 | 0.0 | 1.18 Other | | 0.04185 | | | 0.11 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 664996 ave 664996 max 664996 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 664996 Ave neighs/atom = 166.249 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 332.688206294635, Press = -1.28205742542252 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 6.243 | 6.243 | 6.243 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 34000 -13087.963 -13087.963 -13258.476 -13258.476 329.86913 329.86913 67619.315 67619.315 -1101.4647 -1101.4647 35000 -13082.74 -13082.74 -13257.625 -13257.625 338.32687 338.32687 67487.944 67487.944 473.59069 473.59069 Loop time of 37.4621 on 1 procs for 1000 steps with 4000 atoms Performance: 2.306 ns/day, 10.406 hours/ns, 26.694 timesteps/s 41.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 36.802 | 36.802 | 36.802 | 0.0 | 98.24 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.1636 | 0.1636 | 0.1636 | 0.0 | 0.44 Output | 6.2943e-05 | 6.2943e-05 | 6.2943e-05 | 0.0 | 0.00 Modify | 0.4245 | 0.4245 | 0.4245 | 0.0 | 1.13 Other | | 0.07234 | | | 0.19 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 661634 ave 661634 max 661634 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 661634 Ave neighs/atom = 165.409 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 332.675742475381, Press = 0.0998334425428336 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 6.243 | 6.243 | 6.243 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 35000 -13082.74 -13082.74 -13257.625 -13257.625 338.32687 338.32687 67487.944 67487.944 473.59069 473.59069 36000 -13087.099 -13087.099 -13257.266 -13257.266 329.19872 329.19872 67584.322 67584.322 -584.43735 -584.43735 Loop time of 34.0519 on 1 procs for 1000 steps with 4000 atoms Performance: 2.537 ns/day, 9.459 hours/ns, 29.367 timesteps/s 45.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 33.414 | 33.414 | 33.414 | 0.0 | 98.13 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.11541 | 0.11541 | 0.11541 | 0.0 | 0.34 Output | 3.2902e-05 | 3.2902e-05 | 3.2902e-05 | 0.0 | 0.00 Modify | 0.48058 | 0.48058 | 0.48058 | 0.0 | 1.41 Other | | 0.04193 | | | 0.12 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 663832 ave 663832 max 663832 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 663832 Ave neighs/atom = 165.958 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 332.716802676128, Press = -0.637659182675204 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 6.243 | 6.243 | 6.243 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 36000 -13087.099 -13087.099 -13257.266 -13257.266 329.19872 329.19872 67584.322 67584.322 -584.43735 -584.43735 37000 -13080.544 -13080.544 -13252.465 -13252.465 332.59383 332.59383 67481.183 67481.183 869.36729 869.36729 Loop time of 33.3452 on 1 procs for 1000 steps with 4000 atoms Performance: 2.591 ns/day, 9.263 hours/ns, 29.989 timesteps/s 46.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 32.856 | 32.856 | 32.856 | 0.0 | 98.53 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.053682 | 0.053682 | 0.053682 | 0.0 | 0.16 Output | 3.1948e-05 | 3.1948e-05 | 3.1948e-05 | 0.0 | 0.00 Modify | 0.3936 | 0.3936 | 0.3936 | 0.0 | 1.18 Other | | 0.0417 | | | 0.13 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 662068 ave 662068 max 662068 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 662068 Ave neighs/atom = 165.517 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 332.780507491169, Press = -0.153028992168519 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 6.243 | 6.243 | 6.243 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 37000 -13080.544 -13080.544 -13252.465 -13252.465 332.59383 332.59383 67481.183 67481.183 869.36729 869.36729 38000 -13085.318 -13085.318 -13259.171 -13259.171 336.33123 336.33123 67568.908 67568.908 -554.86632 -554.86632 Loop time of 38.4131 on 1 procs for 1000 steps with 4000 atoms Performance: 2.249 ns/day, 10.670 hours/ns, 26.033 timesteps/s 40.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 37.887 | 37.887 | 37.887 | 0.0 | 98.63 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.18298 | 0.18298 | 0.18298 | 0.0 | 0.48 Output | 3.4809e-05 | 3.4809e-05 | 3.4809e-05 | 0.0 | 0.00 Modify | 0.32188 | 0.32188 | 0.32188 | 0.0 | 0.84 Other | | 0.02159 | | | 0.06 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 663192 ave 663192 max 663192 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 663192 Ave neighs/atom = 165.798 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 332.796139290005, Press = -0.86391438765455 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 6.243 | 6.243 | 6.243 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 38000 -13085.318 -13085.318 -13259.171 -13259.171 336.33123 336.33123 67568.908 67568.908 -554.86632 -554.86632 39000 -13086.646 -13086.646 -13256.585 -13256.585 328.75787 328.75787 67508.521 67508.521 247.22103 247.22103 Loop time of 39.4804 on 1 procs for 1000 steps with 4000 atoms Performance: 2.188 ns/day, 10.967 hours/ns, 25.329 timesteps/s 39.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 38.972 | 38.972 | 38.972 | 0.0 | 98.71 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.13411 | 0.13411 | 0.13411 | 0.0 | 0.34 Output | 5.5075e-05 | 5.5075e-05 | 5.5075e-05 | 0.0 | 0.00 Modify | 0.33258 | 0.33258 | 0.33258 | 0.0 | 0.84 Other | | 0.04212 | | | 0.11 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 662764 ave 662764 max 662764 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 662764 Ave neighs/atom = 165.691 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 332.811198685755, Press = 0.0064622437598527 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 6.243 | 6.243 | 6.243 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 39000 -13086.646 -13086.646 -13256.585 -13256.585 328.75787 328.75787 67508.521 67508.521 247.22103 247.22103 40000 -13084.383 -13084.383 -13258.28 -13258.28 336.41669 336.41669 67520.655 67520.655 102.14351 102.14351 Loop time of 35.6336 on 1 procs for 1000 steps with 4000 atoms Performance: 2.425 ns/day, 9.898 hours/ns, 28.063 timesteps/s 43.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 35.001 | 35.001 | 35.001 | 0.0 | 98.23 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.12403 | 0.12403 | 0.12403 | 0.0 | 0.35 Output | 3.314e-05 | 3.314e-05 | 3.314e-05 | 0.0 | 0.00 Modify | 0.46655 | 0.46655 | 0.46655 | 0.0 | 1.31 Other | | 0.04188 | | | 0.12 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 663426 ave 663426 max 663426 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 663426 Ave neighs/atom = 165.857 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 332.79191986462, Press = -1.47389459379534 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 6.243 | 6.243 | 6.243 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 40000 -13084.383 -13084.383 -13258.28 -13258.28 336.41669 336.41669 67520.655 67520.655 102.14351 102.14351 41000 -13089.463 -13089.463 -13258.824 -13258.824 327.63969 327.63969 67521.269 67521.269 -46.184713 -46.184713 Loop time of 33.9232 on 1 procs for 1000 steps with 4000 atoms Performance: 2.547 ns/day, 9.423 hours/ns, 29.478 timesteps/s 45.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 33.442 | 33.442 | 33.442 | 0.0 | 98.58 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.074461 | 0.074461 | 0.074461 | 0.0 | 0.22 Output | 2.6941e-05 | 2.6941e-05 | 2.6941e-05 | 0.0 | 0.00 Modify | 0.36445 | 0.36445 | 0.36445 | 0.0 | 1.07 Other | | 0.04215 | | | 0.12 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 663288 ave 663288 max 663288 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 663288 Ave neighs/atom = 165.822 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 332.803694524667, Press = 1.16476762534794 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 6.243 | 6.243 | 6.243 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 41000 -13089.463 -13089.463 -13258.824 -13258.824 327.63969 327.63969 67521.269 67521.269 -46.184713 -46.184713 42000 -13079.626 -13079.626 -13253.51 -13253.51 336.39066 336.39066 67548.124 67548.124 40.771125 40.771125 Loop time of 34.1827 on 1 procs for 1000 steps with 4000 atoms Performance: 2.528 ns/day, 9.495 hours/ns, 29.255 timesteps/s 45.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 33.672 | 33.672 | 33.672 | 0.0 | 98.51 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.10467 | 0.10467 | 0.10467 | 0.0 | 0.31 Output | 3.3855e-05 | 3.3855e-05 | 3.3855e-05 | 0.0 | 0.00 Modify | 0.38361 | 0.38361 | 0.38361 | 0.0 | 1.12 Other | | 0.02221 | | | 0.06 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 663464 ave 663464 max 663464 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 663464 Ave neighs/atom = 165.866 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 332.824055219002, Press = -1.10349695360802 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 6.243 | 6.243 | 6.243 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 42000 -13079.626 -13079.626 -13253.51 -13253.51 336.39066 336.39066 67548.124 67548.124 40.771125 40.771125 43000 -13086.62 -13086.62 -13254.856 -13254.856 325.46457 325.46457 67521.971 67521.971 104.83287 104.83287 Loop time of 35.4506 on 1 procs for 1000 steps with 4000 atoms Performance: 2.437 ns/day, 9.847 hours/ns, 28.208 timesteps/s 44.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 34.727 | 34.727 | 34.727 | 0.0 | 97.96 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.19552 | 0.19552 | 0.19552 | 0.0 | 0.55 Output | 3.314e-05 | 3.314e-05 | 3.314e-05 | 0.0 | 0.00 Modify | 0.4052 | 0.4052 | 0.4052 | 0.0 | 1.14 Other | | 0.1226 | | | 0.35 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 662264 ave 662264 max 662264 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 662264 Ave neighs/atom = 165.566 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 332.869641608639, Press = 0.131447508592371 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 6.243 | 6.243 | 6.243 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 43000 -13086.62 -13086.62 -13254.856 -13254.856 325.46457 325.46457 67521.971 67521.971 104.83287 104.83287 44000 -13084.034 -13084.034 -13258.898 -13258.898 338.28633 338.28633 67532.775 67532.775 -116.70216 -116.70216 Loop time of 39.4397 on 1 procs for 1000 steps with 4000 atoms Performance: 2.191 ns/day, 10.955 hours/ns, 25.355 timesteps/s 40.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 38.808 | 38.808 | 38.808 | 0.0 | 98.40 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.13484 | 0.13484 | 0.13484 | 0.0 | 0.34 Output | 2.718e-05 | 2.718e-05 | 2.718e-05 | 0.0 | 0.00 Modify | 0.43402 | 0.43402 | 0.43402 | 0.0 | 1.10 Other | | 0.06254 | | | 0.16 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 663174 ave 663174 max 663174 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 663174 Ave neighs/atom = 165.793 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 332.903802649946, Press = -0.592439705946623 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 6.243 | 6.243 | 6.243 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 44000 -13084.034 -13084.034 -13258.898 -13258.898 338.28633 338.28633 67532.775 67532.775 -116.70216 -116.70216 45000 -13086.434 -13086.434 -13257.439 -13257.439 330.82012 330.82012 67505.333 67505.333 256.78955 256.78955 Loop time of 39.0688 on 1 procs for 1000 steps with 4000 atoms Performance: 2.211 ns/day, 10.852 hours/ns, 25.596 timesteps/s 40.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 38.56 | 38.56 | 38.56 | 0.0 | 98.70 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.094523 | 0.094523 | 0.094523 | 0.0 | 0.24 Output | 3.2187e-05 | 3.2187e-05 | 3.2187e-05 | 0.0 | 0.00 Modify | 0.3317 | 0.3317 | 0.3317 | 0.0 | 0.85 Other | | 0.08239 | | | 0.21 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 663330 ave 663330 max 663330 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 663330 Ave neighs/atom = 165.833 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 332.897594541715, Press = -0.310078975730049 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 6.243 | 6.243 | 6.243 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 45000 -13086.434 -13086.434 -13257.439 -13257.439 330.82012 330.82012 67505.333 67505.333 256.78955 256.78955 46000 -13085.395 -13085.395 -13257.317 -13257.317 332.59497 332.59497 67534.591 67534.591 17.598271 17.598271 Loop time of 39.2153 on 1 procs for 1000 steps with 4000 atoms Performance: 2.203 ns/day, 10.893 hours/ns, 25.500 timesteps/s 40.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 38.59 | 38.59 | 38.59 | 0.0 | 98.41 Neigh | 0.06205 | 0.06205 | 0.06205 | 0.0 | 0.16 Comm | 0.11556 | 0.11556 | 0.11556 | 0.0 | 0.29 Output | 3.4094e-05 | 3.4094e-05 | 3.4094e-05 | 0.0 | 0.00 Modify | 0.4047 | 0.4047 | 0.4047 | 0.0 | 1.03 Other | | 0.04252 | | | 0.11 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 663626 ave 663626 max 663626 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 663626 Ave neighs/atom = 165.906 Neighbor list builds = 1 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 332.908637260013, Press = -0.129175659168974 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 6.243 | 6.243 | 6.243 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 46000 -13085.395 -13085.395 -13257.317 -13257.317 332.59497 332.59497 67534.591 67534.591 17.598271 17.598271 47000 -13084.829 -13084.829 -13258.799 -13258.799 336.55614 336.55614 67497.326 67497.326 233.694 233.694 Loop time of 39.8431 on 1 procs for 1000 steps with 4000 atoms Performance: 2.169 ns/day, 11.068 hours/ns, 25.098 timesteps/s 39.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 39.191 | 39.191 | 39.191 | 0.0 | 98.36 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.09483 | 0.09483 | 0.09483 | 0.0 | 0.24 Output | 3.3855e-05 | 3.3855e-05 | 3.3855e-05 | 0.0 | 0.00 Modify | 0.49442 | 0.49442 | 0.49442 | 0.0 | 1.24 Other | | 0.06263 | | | 0.16 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 663074 ave 663074 max 663074 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 663074 Ave neighs/atom = 165.768 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 332.911423232579, Press = -1.31151613205644 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 6.243 | 6.243 | 6.243 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 47000 -13084.829 -13084.829 -13258.799 -13258.799 336.55614 336.55614 67497.326 67497.326 233.694 233.694 48000 -13086.302 -13086.302 -13256.569 -13256.569 329.39451 329.39451 67545.253 67545.253 -196.50896 -196.50896 Loop time of 39.1762 on 1 procs for 1000 steps with 4000 atoms Performance: 2.205 ns/day, 10.882 hours/ns, 25.526 timesteps/s 40.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 38.63 | 38.63 | 38.63 | 0.0 | 98.61 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.13499 | 0.13499 | 0.13499 | 0.0 | 0.34 Output | 2.6941e-05 | 2.6941e-05 | 2.6941e-05 | 0.0 | 0.00 Modify | 0.34868 | 0.34868 | 0.34868 | 0.0 | 0.89 Other | | 0.06253 | | | 0.16 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 663282 ave 663282 max 663282 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 663282 Ave neighs/atom = 165.821 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 332.920029645304, Press = 0.405913028888497 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 6.243 | 6.243 | 6.243 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 48000 -13086.302 -13086.302 -13256.569 -13256.569 329.39451 329.39451 67545.253 67545.253 -196.50896 -196.50896 49000 -13088.281 -13088.281 -13261.267 -13261.267 334.65467 334.65467 67484.084 67484.084 305.22705 305.22705 Loop time of 39.0591 on 1 procs for 1000 steps with 4000 atoms Performance: 2.212 ns/day, 10.850 hours/ns, 25.602 timesteps/s 40.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 38.388 | 38.388 | 38.388 | 0.0 | 98.28 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.19511 | 0.19511 | 0.19511 | 0.0 | 0.50 Output | 5.3883e-05 | 5.3883e-05 | 5.3883e-05 | 0.0 | 0.00 Modify | 0.37329 | 0.37329 | 0.37329 | 0.0 | 0.96 Other | | 0.1027 | | | 0.26 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 662822 ave 662822 max 662822 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 662822 Ave neighs/atom = 165.706 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 332.922123027195, Press = -0.651079168032095 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 6.243 | 6.243 | 6.243 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 49000 -13088.281 -13088.281 -13261.267 -13261.267 334.65467 334.65467 67484.084 67484.084 305.22705 305.22705 50000 -13085.871 -13085.871 -13259.158 -13259.158 335.23716 335.23716 67520.264 67520.264 -34.917276 -34.917276 Loop time of 37.1167 on 1 procs for 1000 steps with 4000 atoms Performance: 2.328 ns/day, 10.310 hours/ns, 26.942 timesteps/s 42.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 36.636 | 36.636 | 36.636 | 0.0 | 98.70 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.10548 | 0.10548 | 0.10548 | 0.0 | 0.28 Output | 3.6955e-05 | 3.6955e-05 | 3.6955e-05 | 0.0 | 0.00 Modify | 0.29304 | 0.29304 | 0.29304 | 0.0 | 0.79 Other | | 0.0826 | | | 0.22 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 663790 ave 663790 max 663790 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 663790 Ave neighs/atom = 165.947 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 332.958825922139, Press = 0.419453136503578 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 6.243 | 6.243 | 6.243 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 50000 -13085.871 -13085.871 -13259.158 -13259.158 335.23716 335.23716 67520.264 67520.264 -34.917276 -34.917276 51000 -13083.739 -13083.739 -13256.734 -13256.734 334.66978 334.66978 67551.273 67551.273 -238.50826 -238.50826 Loop time of 35.4923 on 1 procs for 1000 steps with 4000 atoms Performance: 2.434 ns/day, 9.859 hours/ns, 28.175 timesteps/s 44.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 34.892 | 34.892 | 34.892 | 0.0 | 98.31 Neigh | 0.039072 | 0.039072 | 0.039072 | 0.0 | 0.11 Comm | 0.13547 | 0.13547 | 0.13547 | 0.0 | 0.38 Output | 2.718e-05 | 2.718e-05 | 2.718e-05 | 0.0 | 0.00 Modify | 0.3831 | 0.3831 | 0.3831 | 0.0 | 1.08 Other | | 0.04222 | | | 0.12 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 664486 ave 664486 max 664486 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 664486 Ave neighs/atom = 166.121 Neighbor list builds = 1 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 332.97177857679, Press = -2.21892122142032 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 6.243 | 6.243 | 6.243 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 51000 -13083.739 -13083.739 -13256.734 -13256.734 334.66978 334.66978 67551.273 67551.273 -238.50826 -238.50826 52000 -13085.055 -13085.055 -13254.237 -13254.237 327.2927 327.2927 67537.688 67537.688 -10.536356 -10.536356 Loop time of 35.3796 on 1 procs for 1000 steps with 4000 atoms Performance: 2.442 ns/day, 9.828 hours/ns, 28.265 timesteps/s 44.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 34.801 | 34.801 | 34.801 | 0.0 | 98.36 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.11465 | 0.11465 | 0.11465 | 0.0 | 0.32 Output | 3.3855e-05 | 3.3855e-05 | 3.3855e-05 | 0.0 | 0.00 Modify | 0.44186 | 0.44186 | 0.44186 | 0.0 | 1.25 Other | | 0.02214 | | | 0.06 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 662502 ave 662502 max 662502 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 662502 Ave neighs/atom = 165.625 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 332.966955093769, Press = 0.71587853424799 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 6.243 | 6.243 | 6.243 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 52000 -13085.055 -13085.055 -13254.237 -13254.237 327.2927 327.2927 67537.688 67537.688 -10.536356 -10.536356 53000 -13090.054 -13090.054 -13261.036 -13261.036 330.77713 330.77713 67479.284 67479.284 371.666 371.666 Loop time of 35.0712 on 1 procs for 1000 steps with 4000 atoms Performance: 2.464 ns/day, 9.742 hours/ns, 28.513 timesteps/s 44.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 34.539 | 34.539 | 34.539 | 0.0 | 98.48 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.11466 | 0.11466 | 0.11466 | 0.0 | 0.33 Output | 3.3855e-05 | 3.3855e-05 | 3.3855e-05 | 0.0 | 0.00 Modify | 0.3742 | 0.3742 | 0.3742 | 0.0 | 1.07 Other | | 0.04289 | | | 0.12 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 662682 ave 662682 max 662682 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 662682 Ave neighs/atom = 165.671 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 332.953359564725, Press = -0.93583705219531 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 6.243 | 6.243 | 6.243 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 53000 -13090.054 -13090.054 -13261.036 -13261.036 330.77713 330.77713 67479.284 67479.284 371.666 371.666 54000 -13083.097 -13083.097 -13256.129 -13256.129 334.74261 334.74261 67568.277 67568.277 -225.82327 -225.82327 Loop time of 34.3741 on 1 procs for 1000 steps with 4000 atoms Performance: 2.514 ns/day, 9.548 hours/ns, 29.092 timesteps/s 45.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 33.744 | 33.744 | 33.744 | 0.0 | 98.17 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.13527 | 0.13527 | 0.13527 | 0.0 | 0.39 Output | 3.2902e-05 | 3.2902e-05 | 3.2902e-05 | 0.0 | 0.00 Modify | 0.45257 | 0.45257 | 0.45257 | 0.0 | 1.32 Other | | 0.04258 | | | 0.12 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 664420 ave 664420 max 664420 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 664420 Ave neighs/atom = 166.105 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 332.92898422453, Press = 0.447333525734003 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 6.243 | 6.243 | 6.243 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 54000 -13083.097 -13083.097 -13256.129 -13256.129 334.74261 334.74261 67568.277 67568.277 -225.82327 -225.82327 55000 -13085.87 -13085.87 -13256.359 -13256.359 329.82183 329.82183 67525.497 67525.497 160.76667 160.76667 Loop time of 33.9693 on 1 procs for 1000 steps with 4000 atoms Performance: 2.543 ns/day, 9.436 hours/ns, 29.438 timesteps/s 45.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 33.352 | 33.352 | 33.352 | 0.0 | 98.18 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.11448 | 0.11448 | 0.11448 | 0.0 | 0.34 Output | 0.020111 | 0.020111 | 0.020111 | 0.0 | 0.06 Modify | 0.44078 | 0.44078 | 0.44078 | 0.0 | 1.30 Other | | 0.04202 | | | 0.12 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 662556 ave 662556 max 662556 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 662556 Ave neighs/atom = 165.639 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 332.945823902966, Press = -0.966091859785235 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 6.243 | 6.243 | 6.243 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 55000 -13085.87 -13085.87 -13256.359 -13256.359 329.82183 329.82183 67525.497 67525.497 160.76667 160.76667 56000 -13081.244 -13081.244 -13258.951 -13258.951 343.786 343.786 67538.372 67538.372 -80.202472 -80.202472 Loop time of 31.2991 on 1 procs for 1000 steps with 4000 atoms Performance: 2.760 ns/day, 8.694 hours/ns, 31.950 timesteps/s 49.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 30.769 | 30.769 | 30.769 | 0.0 | 98.31 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.15549 | 0.15549 | 0.15549 | 0.0 | 0.50 Output | 6.6042e-05 | 6.6042e-05 | 6.6042e-05 | 0.0 | 0.00 Modify | 0.35238 | 0.35238 | 0.35238 | 0.0 | 1.13 Other | | 0.0221 | | | 0.07 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 663150 ave 663150 max 663150 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 663150 Ave neighs/atom = 165.787 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" jump SELF break # Write final averaged volume to file if temperature and volume have converged; otherwise wirte a # flag to indicate non-convergence. variable myStep equal step if "${myStep} < 2000000" then "print '${V}' file output/vol_T333.15.out" else "print 'not_converged' file output/vol_T333.15.out" print '${V}' file output/vol_T333.15.out 67529.5242889713 print "LAMMPS calculation completed" LAMMPS calculation completed quit 0