# 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 ${neigh_skin} bin neighbor 2 bin # create a supercell with cubic lattice (fcc, bcc, sc, or diamond) # using 10*10*10 conventional (orthogonal) unit cells variable latticeconst_converted equal 2.8755435347557072*${_u_distance} variable latticeconst_converted equal 2.8755435347557072*1 lattice bcc ${latticeconst_converted} lattice bcc 2.87554353475571 Lattice spacing in x,y,z = 2.87554 2.87554 2.87554 region simbox block 0 10 0 10 0 10 units lattice create_box 1 simbox Created orthogonal box = (0 0 0) to (28.7554 28.7554 28.7554) 1 by 1 by 1 MPI processor grid create_atoms 1 box Created 2000 atoms create_atoms CPU = 0.000221968 secs variable mass_converted equal 51.9961*${_u_mass} variable mass_converted equal 51.9961*1 # specify which KIM Model to use pair_style kim Morse_Shifted_GirifalcoWeizer_1959HighCutoff_Cr__MO_859700307573_002 WARNING: KIM Model does not provide `partialParticleVirial'; virial per atom will be zero (src/KIM/pair_kim.cpp:1089) pair_coeff * * Cr mass 1 ${mass_converted} mass 1 51.9961 # initial volume variable v equal vol # assign formula variable V0 equal ${v} # evaluate initial value variable V0 equal 23777.1523866401 variable V0_metal equal ${V0}/(${_u_distance}*${_u_distance}*${_u_distance}) variable V0_metal equal 23777.1523866401/(${_u_distance}*${_u_distance}*${_u_distance}) variable V0_metal equal 23777.1523866401/(1*${_u_distance}*${_u_distance}) variable V0_metal equal 23777.1523866401/(1*1*${_u_distance}) variable V0_metal equal 23777.1523866401/(1*1*1) variable V0_metal_times1000 equal ${V0_metal}*1000 variable V0_metal_times1000 equal 23777.1523866401*1000 print "Initial system volume: ${V0_metal} Angstroms^3" Initial system volume: 23777.1523866401 Angstroms^3 # set the time step to 0.001 picoseconds variable timestep_converted equal 0.001*${_u_time} variable timestep_converted equal 0.001*1 timestep ${timestep_converted} timestep 0.001 variable temp_converted equal 273.15*${_u_temperature} variable temp_converted equal 273.15*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 273.15 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 273.15 ${temp_converted} ${Tdamp_converted} iso ${press_converted} ${press_converted} ${Pdamp_converted} fix ensemble all npt temp 273.15 273.15 ${Tdamp_converted} iso ${press_converted} ${press_converted} ${Pdamp_converted} fix ensemble all npt temp 273.15 273.15 0.1 iso ${press_converted} ${press_converted} ${Pdamp_converted} fix ensemble all npt temp 273.15 273.15 0.1 iso 0 ${press_converted} ${Pdamp_converted} fix ensemble all npt temp 273.15 273.15 0.1 iso 0 0 ${Pdamp_converted} fix ensemble all npt temp 273.15 273.15 0.1 iso 0 0 1 # compute the time averages of pressure, temperature, and volume, respectively # ignore the first 5000 timesteps variable etotal_metal equal etotal/${_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 "273.15 - 0.2" variable T_up equal "273.15 + 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 = 11.0535 ghost atom cutoff = 11.0535 binsize = 5.52675, bins = 6 6 6 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 11.0535 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Per MPI rank memory allocation (min/avg/max) = 7.421 | 7.421 | 7.421 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 0 -7678.2884 -7678.2884 -7748.8679 -7748.8679 273.15 273.15 23777.152 23777.152 3170.6196 3170.6196 1000 -7608.3035 -7608.3035 -7675.2121 -7675.2121 258.94302 258.94302 23934.829 23934.829 2777.3026 2777.3026 Loop time of 32.377 on 1 procs for 1000 steps with 2000 atoms Performance: 2.669 ns/day, 8.994 hours/ns, 30.886 timesteps/s 55.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 31.974 | 31.974 | 31.974 | 0.0 | 98.76 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.18969 | 0.18969 | 0.18969 | 0.0 | 0.59 Output | 4.1962e-05 | 4.1962e-05 | 4.1962e-05 | 0.0 | 0.00 Modify | 0.17906 | 0.17906 | 0.17906 | 0.0 | 0.55 Other | | 0.03388 | | | 0.10 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8745 ave 8745 max 8745 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: 1.06e+06 ave 1.06e+06 max 1.06e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1060000 Ave neighs/atom = 530 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 = ${P}" flag: Temp = 0, Press = 0 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 7.425 | 7.425 | 7.425 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 1000 -7608.3035 -7608.3035 -7675.2121 -7675.2121 258.94302 258.94302 23934.829 23934.829 2777.3026 2777.3026 2000 -7604.9844 -7604.9844 -7677.2104 -7677.2104 279.52201 279.52201 23974.205 23974.205 -644.51492 -644.51492 Loop time of 30.7919 on 1 procs for 1000 steps with 2000 atoms Performance: 2.806 ns/day, 8.553 hours/ns, 32.476 timesteps/s 58.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 30.609 | 30.609 | 30.609 | 0.0 | 99.40 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.090068 | 0.090068 | 0.090068 | 0.0 | 0.29 Output | 3.8862e-05 | 3.8862e-05 | 3.8862e-05 | 0.0 | 0.00 Modify | 0.079398 | 0.079398 | 0.079398 | 0.0 | 0.26 Other | | 0.01389 | | | 0.05 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8745 ave 8745 max 8745 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 979440 ave 979440 max 979440 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 979440 Ave neighs/atom = 489.72 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 0, Press = 0 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 7.425 | 7.425 | 7.425 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 2000 -7604.9844 -7604.9844 -7677.2104 -7677.2104 279.52201 279.52201 23974.205 23974.205 -644.51492 -644.51492 3000 -7609.8915 -7609.8915 -7678.3638 -7678.3638 264.99485 264.99485 23977.139 23977.139 -1177.9129 -1177.9129 Loop time of 31.4858 on 1 procs for 1000 steps with 2000 atoms Performance: 2.744 ns/day, 8.746 hours/ns, 31.760 timesteps/s 56.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 31.204 | 31.204 | 31.204 | 0.0 | 99.11 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.089141 | 0.089141 | 0.089141 | 0.0 | 0.28 Output | 3.7909e-05 | 3.7909e-05 | 3.7909e-05 | 0.0 | 0.00 Modify | 0.15872 | 0.15872 | 0.15872 | 0.0 | 0.50 Other | | 0.03377 | | | 0.11 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8745 ave 8745 max 8745 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 975944 ave 975944 max 975944 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 975944 Ave neighs/atom = 487.972 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 0, Press = 0 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 7.425 | 7.425 | 7.425 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 3000 -7609.8915 -7609.8915 -7678.3638 -7678.3638 264.99485 264.99485 23977.139 23977.139 -1177.9129 -1177.9129 4000 -7604.8008 -7604.8008 -7676.15 -7676.15 276.12894 276.12894 23981.412 23981.412 -1011.3592 -1011.3592 Loop time of 28.4045 on 1 procs for 1000 steps with 2000 atoms Performance: 3.042 ns/day, 7.890 hours/ns, 35.206 timesteps/s 62.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 28.104 | 28.104 | 28.104 | 0.0 | 98.94 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.12803 | 0.12803 | 0.12803 | 0.0 | 0.45 Output | 3.7909e-05 | 3.7909e-05 | 3.7909e-05 | 0.0 | 0.00 Modify | 0.11839 | 0.11839 | 0.11839 | 0.0 | 0.42 Other | | 0.054 | | | 0.19 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8745 ave 8745 max 8745 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 975878 ave 975878 max 975878 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 975878 Ave neighs/atom = 487.939 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 0, Press = 0 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 7.425 | 7.425 | 7.425 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 4000 -7604.8008 -7604.8008 -7676.15 -7676.15 276.12894 276.12894 23981.412 23981.412 -1011.3592 -1011.3592 5000 -7608.9234 -7608.9234 -7677.9224 -7677.9224 267.03319 267.03319 23947.625 23947.625 1190.4784 1190.4784 Loop time of 27.6139 on 1 procs for 1000 steps with 2000 atoms Performance: 3.129 ns/day, 7.671 hours/ns, 36.214 timesteps/s 64.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 27.411 | 27.411 | 27.411 | 0.0 | 99.27 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.069775 | 0.069775 | 0.069775 | 0.0 | 0.25 Output | 2.8133e-05 | 2.8133e-05 | 2.8133e-05 | 0.0 | 0.00 Modify | 0.098956 | 0.098956 | 0.098956 | 0.0 | 0.36 Other | | 0.03374 | | | 0.12 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8745 ave 8745 max 8745 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 976316 ave 976316 max 976316 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 976316 Ave neighs/atom = 488.158 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 269.089073138505, Press = 584.917110475114 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 7.425 | 7.425 | 7.425 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 5000 -7608.9234 -7608.9234 -7677.9224 -7677.9224 267.03319 267.03319 23947.625 23947.625 1190.4784 1190.4784 6000 -7609.4817 -7609.4817 -7679.5497 -7679.5497 271.17044 271.17044 23906.415 23906.415 4357.406 4357.406 Loop time of 30.8406 on 1 procs for 1000 steps with 2000 atoms Performance: 2.802 ns/day, 8.567 hours/ns, 32.425 timesteps/s 58.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 30.373 | 30.373 | 30.373 | 0.0 | 98.48 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.14996 | 0.14996 | 0.14996 | 0.0 | 0.49 Output | 2.8133e-05 | 2.8133e-05 | 2.8133e-05 | 0.0 | 0.00 Modify | 0.30355 | 0.30355 | 0.30355 | 0.0 | 0.98 Other | | 0.014 | | | 0.05 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8745 ave 8745 max 8745 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 978262 ave 978262 max 978262 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 978262 Ave neighs/atom = 489.131 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 272.977830534144, Press = 5.97822432911541 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 7.425 | 7.425 | 7.425 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 6000 -7609.4817 -7609.4817 -7679.5497 -7679.5497 271.17044 271.17044 23906.415 23906.415 4357.406 4357.406 7000 -7606.7586 -7606.7586 -7676.8977 -7676.8977 271.44558 271.44558 23949.17 23949.17 1452.6178 1452.6178 Loop time of 29.3865 on 1 procs for 1000 steps with 2000 atoms Performance: 2.940 ns/day, 8.163 hours/ns, 34.029 timesteps/s 60.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 29.161 | 29.161 | 29.161 | 0.0 | 99.23 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.069574 | 0.069574 | 0.069574 | 0.0 | 0.24 Output | 2.718e-05 | 2.718e-05 | 2.718e-05 | 0.0 | 0.00 Modify | 0.12256 | 0.12256 | 0.12256 | 0.0 | 0.42 Other | | 0.03382 | | | 0.12 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8745 ave 8745 max 8745 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 981540 ave 981540 max 981540 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 981540 Ave neighs/atom = 490.77 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 271.80647395336, Press = -23.3097332987889 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 7.425 | 7.425 | 7.425 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 7000 -7606.7586 -7606.7586 -7676.8977 -7676.8977 271.44558 271.44558 23949.17 23949.17 1452.6178 1452.6178 8000 -7609.8822 -7609.8822 -7678.2214 -7678.2214 264.4797 264.4797 23974.815 23974.815 -1048.9626 -1048.9626 Loop time of 29.1459 on 1 procs for 1000 steps with 2000 atoms Performance: 2.964 ns/day, 8.096 hours/ns, 34.310 timesteps/s 61.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 28.939 | 28.939 | 28.939 | 0.0 | 99.29 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.049628 | 0.049628 | 0.049628 | 0.0 | 0.17 Output | 2.6941e-05 | 2.6941e-05 | 2.6941e-05 | 0.0 | 0.00 Modify | 0.14293 | 0.14293 | 0.14293 | 0.0 | 0.49 Other | | 0.01389 | | | 0.05 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8745 ave 8745 max 8745 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 977332 ave 977332 max 977332 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 977332 Ave neighs/atom = 488.666 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 272.040832137165, Press = -2.20323781882272 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 7.425 | 7.425 | 7.425 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 8000 -7609.8822 -7609.8822 -7678.2214 -7678.2214 264.4797 264.4797 23974.815 23974.815 -1048.9626 -1048.9626 9000 -7606.632 -7606.632 -7678.1685 -7678.1685 276.85359 276.85359 23981.663 23981.663 -1405.4556 -1405.4556 Loop time of 26.5976 on 1 procs for 1000 steps with 2000 atoms Performance: 3.248 ns/day, 7.388 hours/ns, 37.597 timesteps/s 65.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 26.413 | 26.413 | 26.413 | 0.0 | 99.31 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.048919 | 0.048919 | 0.048919 | 0.0 | 0.18 Output | 2.9087e-05 | 2.9087e-05 | 2.9087e-05 | 0.0 | 0.00 Modify | 0.1218 | 0.1218 | 0.1218 | 0.0 | 0.46 Other | | 0.0137 | | | 0.05 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8745 ave 8745 max 8745 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 975956 ave 975956 max 975956 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 975956 Ave neighs/atom = 487.978 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 271.923363147511, Press = 8.73525219481165 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 7.425 | 7.425 | 7.425 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 9000 -7606.632 -7606.632 -7678.1685 -7678.1685 276.85359 276.85359 23981.663 23981.663 -1405.4556 -1405.4556 10000 -7604.4818 -7604.4818 -7677.1335 -7677.1335 281.16945 281.16945 23958.83 23958.83 720.63475 720.63475 Loop time of 26.2449 on 1 procs for 1000 steps with 2000 atoms Performance: 3.292 ns/day, 7.290 hours/ns, 38.103 timesteps/s 67.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 26.075 | 26.075 | 26.075 | 0.0 | 99.35 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.048921 | 0.048921 | 0.048921 | 0.0 | 0.19 Output | 2.2888e-05 | 2.2888e-05 | 2.2888e-05 | 0.0 | 0.00 Modify | 0.10732 | 0.10732 | 0.10732 | 0.0 | 0.41 Other | | 0.01377 | | | 0.05 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8745 ave 8745 max 8745 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 975352 ave 975352 max 975352 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 975352 Ave neighs/atom = 487.676 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 272.117789381049, Press = 10.5597006848806 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 7.425 | 7.425 | 7.425 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 10000 -7604.4818 -7604.4818 -7677.1335 -7677.1335 281.16945 281.16945 23958.83 23958.83 720.63475 720.63475 11000 -7606.3727 -7606.3727 -7677.5177 -7677.5177 275.3388 275.3388 23925.608 23925.608 3229.6898 3229.6898 Loop time of 27.9589 on 1 procs for 1000 steps with 2000 atoms Performance: 3.090 ns/day, 7.766 hours/ns, 35.767 timesteps/s 63.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 27.753 | 27.753 | 27.753 | 0.0 | 99.26 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.049226 | 0.049226 | 0.049226 | 0.0 | 0.18 Output | 2.1935e-05 | 2.1935e-05 | 2.1935e-05 | 0.0 | 0.00 Modify | 0.1427 | 0.1427 | 0.1427 | 0.0 | 0.51 Other | | 0.01378 | | | 0.05 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8745 ave 8745 max 8745 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 978020 ave 978020 max 978020 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 978020 Ave neighs/atom = 489.01 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 272.40368463881, Press = 3.86881624364219 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 7.425 | 7.425 | 7.425 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 11000 -7606.3727 -7606.3727 -7677.5177 -7677.5177 275.3388 275.3388 23925.608 23925.608 3229.6898 3229.6898 12000 -7608.5397 -7608.5397 -7678.9451 -7678.9451 272.47636 272.47636 23930.681 23930.681 2564.7334 2564.7334 Loop time of 26.2433 on 1 procs for 1000 steps with 2000 atoms Performance: 3.292 ns/day, 7.290 hours/ns, 38.105 timesteps/s 67.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 26.057 | 26.057 | 26.057 | 0.0 | 99.29 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.04908 | 0.04908 | 0.04908 | 0.0 | 0.19 Output | 2.2888e-05 | 2.2888e-05 | 2.2888e-05 | 0.0 | 0.00 Modify | 0.1218 | 0.1218 | 0.1218 | 0.0 | 0.46 Other | | 0.01515 | | | 0.06 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8745 ave 8745 max 8745 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 980058 ave 980058 max 980058 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 980058 Ave neighs/atom = 490.029 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 272.493738567996, Press = -9.42008704943509 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 7.425 | 7.425 | 7.425 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 12000 -7608.5397 -7608.5397 -7678.9451 -7678.9451 272.47636 272.47636 23930.681 23930.681 2564.7334 2564.7334 13000 -7604.925 -7604.925 -7675.5541 -7675.5541 273.34215 273.34215 23987.459 23987.459 -1367.6746 -1367.6746 Loop time of 24.3665 on 1 procs for 1000 steps with 2000 atoms Performance: 3.546 ns/day, 6.768 hours/ns, 41.040 timesteps/s 73.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 24.2 | 24.2 | 24.2 | 0.0 | 99.32 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.049571 | 0.049571 | 0.049571 | 0.0 | 0.20 Output | 2.1935e-05 | 2.1935e-05 | 2.1935e-05 | 0.0 | 0.00 Modify | 0.10266 | 0.10266 | 0.10266 | 0.0 | 0.42 Other | | 0.0139 | | | 0.06 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8745 ave 8745 max 8745 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 979618 ave 979618 max 979618 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 979618 Ave neighs/atom = 489.809 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 272.660370004355, Press = -6.03983277684832 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 7.425 | 7.425 | 7.425 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 13000 -7604.925 -7604.925 -7675.5541 -7675.5541 273.34215 273.34215 23987.459 23987.459 -1367.6746 -1367.6746 14000 -7607.2677 -7607.2677 -7677.1127 -7677.1127 270.30752 270.30752 23984.377 23984.377 -1546.4575 -1546.4575 Loop time of 24.5464 on 1 procs for 1000 steps with 2000 atoms Performance: 3.520 ns/day, 6.818 hours/ns, 40.739 timesteps/s 72.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 24.381 | 24.381 | 24.381 | 0.0 | 99.33 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.049259 | 0.049259 | 0.049259 | 0.0 | 0.20 Output | 2.8133e-05 | 2.8133e-05 | 2.8133e-05 | 0.0 | 0.00 Modify | 0.10203 | 0.10203 | 0.10203 | 0.0 | 0.42 Other | | 0.01395 | | | 0.06 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8745 ave 8745 max 8745 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 975076 ave 975076 max 975076 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 975076 Ave neighs/atom = 487.538 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 272.663739638357, Press = 1.33969387208593 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 7.425 | 7.425 | 7.425 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 14000 -7607.2677 -7607.2677 -7677.1127 -7677.1127 270.30752 270.30752 23984.377 23984.377 -1546.4575 -1546.4575 15000 -7609.3459 -7609.3459 -7678.2997 -7678.2997 266.85826 266.85826 23969.699 23969.699 -654.04309 -654.04309 Loop time of 23.8875 on 1 procs for 1000 steps with 2000 atoms Performance: 3.617 ns/day, 6.635 hours/ns, 41.863 timesteps/s 73.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 23.703 | 23.703 | 23.703 | 0.0 | 99.23 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.069168 | 0.069168 | 0.069168 | 0.0 | 0.29 Output | 2.1935e-05 | 2.1935e-05 | 2.1935e-05 | 0.0 | 0.00 Modify | 0.10192 | 0.10192 | 0.10192 | 0.0 | 0.43 Other | | 0.01375 | | | 0.06 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8745 ave 8745 max 8745 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 975536 ave 975536 max 975536 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 975536 Ave neighs/atom = 487.768 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 272.668148557068, Press = 4.07721481478242 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 7.425 | 7.425 | 7.425 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 15000 -7609.3459 -7609.3459 -7678.2997 -7678.2997 266.85826 266.85826 23969.699 23969.699 -654.04309 -654.04309 16000 -7605.592 -7605.592 -7675.3964 -7675.3964 270.15038 270.15038 23956.611 23956.611 1072.2937 1072.2937 Loop time of 21.7655 on 1 procs for 1000 steps with 2000 atoms Performance: 3.970 ns/day, 6.046 hours/ns, 45.944 timesteps/s 81.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 21.559 | 21.559 | 21.559 | 0.0 | 99.05 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.089325 | 0.089325 | 0.089325 | 0.0 | 0.41 Output | 2.5988e-05 | 2.5988e-05 | 2.5988e-05 | 0.0 | 0.00 Modify | 0.10352 | 0.10352 | 0.10352 | 0.0 | 0.48 Other | | 0.01384 | | | 0.06 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8745 ave 8745 max 8745 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 976210 ave 976210 max 976210 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 976210 Ave neighs/atom = 488.105 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 272.513083802267, Press = 2.95555092408277 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 7.425 | 7.425 | 7.425 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 16000 -7605.592 -7605.592 -7675.3964 -7675.3964 270.15038 270.15038 23956.611 23956.611 1072.2937 1072.2937 17000 -7607.2711 -7607.2711 -7679.2449 -7679.2449 278.54621 278.54621 23921.506 23921.506 3260.3899 3260.3899 Loop time of 22.9422 on 1 procs for 1000 steps with 2000 atoms Performance: 3.766 ns/day, 6.373 hours/ns, 43.588 timesteps/s 78.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 22.754 | 22.754 | 22.754 | 0.0 | 99.18 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.090114 | 0.090114 | 0.090114 | 0.0 | 0.39 Output | 2.6941e-05 | 2.6941e-05 | 2.6941e-05 | 0.0 | 0.00 Modify | 0.083855 | 0.083855 | 0.083855 | 0.0 | 0.37 Other | | 0.01418 | | | 0.06 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8745 ave 8745 max 8745 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 977800 ave 977800 max 977800 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 977800 Ave neighs/atom = 488.9 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 272.552417767676, Press = 0.741923418526426 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 7.425 | 7.425 | 7.425 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 17000 -7607.2711 -7607.2711 -7679.2449 -7679.2449 278.54621 278.54621 23921.506 23921.506 3260.3899 3260.3899 18000 -7607.8188 -7607.8188 -7679.9009 -7679.9009 278.96518 278.96518 23941.578 23941.578 1553.4626 1553.4626 Loop time of 25.9359 on 1 procs for 1000 steps with 2000 atoms Performance: 3.331 ns/day, 7.204 hours/ns, 38.557 timesteps/s 68.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 25.721 | 25.721 | 25.721 | 0.0 | 99.17 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.049142 | 0.049142 | 0.049142 | 0.0 | 0.19 Output | 2.6941e-05 | 2.6941e-05 | 2.6941e-05 | 0.0 | 0.00 Modify | 0.1221 | 0.1221 | 0.1221 | 0.0 | 0.47 Other | | 0.04405 | | | 0.17 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8745 ave 8745 max 8745 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 979950 ave 979950 max 979950 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 979950 Ave neighs/atom = 489.975 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 272.745556084808, Press = -4.34931983543958 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 7.425 | 7.425 | 7.425 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 18000 -7607.8188 -7607.8188 -7679.9009 -7679.9009 278.96518 278.96518 23941.578 23941.578 1553.4626 1553.4626 19000 -7605.506 -7605.506 -7677.9946 -7677.9946 280.53851 280.53851 23980.258 23980.258 -1267.7221 -1267.7221 Loop time of 29.2135 on 1 procs for 1000 steps with 2000 atoms Performance: 2.958 ns/day, 8.115 hours/ns, 34.231 timesteps/s 60.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 28.949 | 28.949 | 28.949 | 0.0 | 99.09 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.1089 | 0.1089 | 0.1089 | 0.0 | 0.37 Output | 2.6941e-05 | 2.6941e-05 | 2.6941e-05 | 0.0 | 0.00 Modify | 0.14195 | 0.14195 | 0.14195 | 0.0 | 0.49 Other | | 0.01377 | | | 0.05 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8745 ave 8745 max 8745 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 978734 ave 978734 max 978734 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 978734 Ave neighs/atom = 489.367 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 272.72356504145, Press = -1.96029991111605 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 7.425 | 7.425 | 7.425 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 19000 -7605.506 -7605.506 -7677.9946 -7677.9946 280.53851 280.53851 23980.258 23980.258 -1267.7221 -1267.7221 20000 -7606.213 -7606.213 -7676.0335 -7676.0335 270.21283 270.21283 23986.604 23986.604 -1624.194 -1624.194 Loop time of 28.8524 on 1 procs for 1000 steps with 2000 atoms Performance: 2.995 ns/day, 8.015 hours/ns, 34.659 timesteps/s 61.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 28.552 | 28.552 | 28.552 | 0.0 | 98.96 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.14519 | 0.14519 | 0.14519 | 0.0 | 0.50 Output | 2.7895e-05 | 2.7895e-05 | 2.7895e-05 | 0.0 | 0.00 Modify | 0.14158 | 0.14158 | 0.14158 | 0.0 | 0.49 Other | | 0.01385 | | | 0.05 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8745 ave 8745 max 8745 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 975708 ave 975708 max 975708 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 975708 Ave neighs/atom = 487.854 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 272.672110007141, Press = 1.05271683466302 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 7.425 | 7.425 | 7.425 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 20000 -7606.213 -7606.213 -7676.0335 -7676.0335 270.21283 270.21283 23986.604 23986.604 -1624.194 -1624.194 21000 -7606.6522 -7606.6522 -7677.3768 -7677.3768 273.7115 273.7115 23974.967 23974.967 -722.20221 -722.20221 Loop time of 30.215 on 1 procs for 1000 steps with 2000 atoms Performance: 2.860 ns/day, 8.393 hours/ns, 33.096 timesteps/s 58.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 29.949 | 29.949 | 29.949 | 0.0 | 99.12 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0893 | 0.0893 | 0.0893 | 0.0 | 0.30 Output | 2.7895e-05 | 2.7895e-05 | 2.7895e-05 | 0.0 | 0.00 Modify | 0.14269 | 0.14269 | 0.14269 | 0.0 | 0.47 Other | | 0.03389 | | | 0.11 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8745 ave 8745 max 8745 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 974340 ave 974340 max 974340 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 974340 Ave neighs/atom = 487.17 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 272.819022296128, Press = 2.48998367789028 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 7.425 | 7.425 | 7.425 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 21000 -7606.6522 -7606.6522 -7677.3768 -7677.3768 273.7115 273.7115 23974.967 23974.967 -722.20221 -722.20221 22000 -7606.7057 -7606.7057 -7679.0558 -7679.0558 280.00232 280.00232 23943.917 23943.917 1486.0675 1486.0675 Loop time of 29.2358 on 1 procs for 1000 steps with 2000 atoms Performance: 2.955 ns/day, 8.121 hours/ns, 34.205 timesteps/s 59.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 28.953 | 28.953 | 28.953 | 0.0 | 99.03 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0684 | 0.0684 | 0.0684 | 0.0 | 0.23 Output | 4.4107e-05 | 4.4107e-05 | 4.4107e-05 | 0.0 | 0.00 Modify | 0.16068 | 0.16068 | 0.16068 | 0.0 | 0.55 Other | | 0.05385 | | | 0.18 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8745 ave 8745 max 8745 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 976300 ave 976300 max 976300 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 976300 Ave neighs/atom = 488.15 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 272.910008372574, Press = 4.87557733604413 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 7.425 | 7.425 | 7.425 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 22000 -7606.7057 -7606.7057 -7679.0558 -7679.0558 280.00232 280.00232 23943.917 23943.917 1486.0675 1486.0675 23000 -7608.9945 -7608.9945 -7677.8447 -7677.8447 266.45762 266.45762 23908.029 23908.029 4512.0187 4512.0187 Loop time of 30.9315 on 1 procs for 1000 steps with 2000 atoms Performance: 2.793 ns/day, 8.592 hours/ns, 32.329 timesteps/s 57.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 30.707 | 30.707 | 30.707 | 0.0 | 99.28 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.069212 | 0.069212 | 0.069212 | 0.0 | 0.22 Output | 2.5988e-05 | 2.5988e-05 | 2.5988e-05 | 0.0 | 0.00 Modify | 0.12106 | 0.12106 | 0.12106 | 0.0 | 0.39 Other | | 0.03378 | | | 0.11 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8745 ave 8745 max 8745 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 978458 ave 978458 max 978458 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 978458 Ave neighs/atom = 489.229 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 272.88791137572, Press = 1.57000952391334 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 7.425 | 7.425 | 7.425 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 23000 -7608.9945 -7608.9945 -7677.8447 -7677.8447 266.45762 266.45762 23908.029 23908.029 4512.0187 4512.0187 24000 -7604.1871 -7604.1871 -7676.0419 -7676.0419 278.08574 278.08574 23954.854 23954.854 1079.9084 1079.9084 Loop time of 26.0598 on 1 procs for 1000 steps with 2000 atoms Performance: 3.315 ns/day, 7.239 hours/ns, 38.373 timesteps/s 66.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 25.879 | 25.879 | 25.879 | 0.0 | 99.31 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.068138 | 0.068138 | 0.068138 | 0.0 | 0.26 Output | 2.6941e-05 | 2.6941e-05 | 2.6941e-05 | 0.0 | 0.00 Modify | 0.098998 | 0.098998 | 0.098998 | 0.0 | 0.38 Other | | 0.0135 | | | 0.05 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8745 ave 8745 max 8745 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 981928 ave 981928 max 981928 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 981928 Ave neighs/atom = 490.964 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 272.976822048844, Press = -2.12994313735901 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 7.425 | 7.425 | 7.425 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 24000 -7604.1871 -7604.1871 -7676.0419 -7676.0419 278.08574 278.08574 23954.854 23954.854 1079.9084 1079.9084 25000 -7605.5024 -7605.5024 -7676.0011 -7676.0011 272.83718 272.83718 23975.568 23975.568 -604.42092 -604.42092 Loop time of 25.0753 on 1 procs for 1000 steps with 2000 atoms Performance: 3.446 ns/day, 6.965 hours/ns, 39.880 timesteps/s 70.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 24.822 | 24.822 | 24.822 | 0.0 | 98.99 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.11886 | 0.11886 | 0.11886 | 0.0 | 0.47 Output | 4.6015e-05 | 4.6015e-05 | 4.6015e-05 | 0.0 | 0.00 Modify | 0.1208 | 0.1208 | 0.1208 | 0.0 | 0.48 Other | | 0.01369 | | | 0.05 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8745 ave 8745 max 8745 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 977868 ave 977868 max 977868 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 977868 Ave neighs/atom = 488.934 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 273.001600406634, Press = -0.258621774362017 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 7.425 | 7.425 | 7.425 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 25000 -7605.5024 -7605.5024 -7676.0011 -7676.0011 272.83718 272.83718 23975.568 23975.568 -604.42092 -604.42092 26000 -7605.8684 -7605.8684 -7677.1833 -7677.1833 275.99576 275.99576 23975.185 23975.185 -820.00819 -820.00819 Loop time of 29.327 on 1 procs for 1000 steps with 2000 atoms Performance: 2.946 ns/day, 8.146 hours/ns, 34.098 timesteps/s 60.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 29.023 | 29.023 | 29.023 | 0.0 | 98.96 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.12913 | 0.12913 | 0.12913 | 0.0 | 0.44 Output | 2.9087e-05 | 2.9087e-05 | 2.9087e-05 | 0.0 | 0.00 Modify | 0.16147 | 0.16147 | 0.16147 | 0.0 | 0.55 Other | | 0.01377 | | | 0.05 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8745 ave 8745 max 8745 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 976378 ave 976378 max 976378 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 976378 Ave neighs/atom = 488.189 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 272.985236800029, Press = 0.677712250886408 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 7.425 | 7.425 | 7.425 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 26000 -7605.8684 -7605.8684 -7677.1833 -7677.1833 275.99576 275.99576 23975.185 23975.185 -820.00819 -820.00819 27000 -7607.7007 -7607.7007 -7678.2686 -7678.2686 273.10508 273.10508 23975.823 23975.823 -1091.1408 -1091.1408 Loop time of 27.4508 on 1 procs for 1000 steps with 2000 atoms Performance: 3.147 ns/day, 7.625 hours/ns, 36.429 timesteps/s 64.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 27.186 | 27.186 | 27.186 | 0.0 | 99.04 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.069347 | 0.069347 | 0.069347 | 0.0 | 0.25 Output | 2.9087e-05 | 2.9087e-05 | 2.9087e-05 | 0.0 | 0.00 Modify | 0.16124 | 0.16124 | 0.16124 | 0.0 | 0.59 Other | | 0.03381 | | | 0.12 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8745 ave 8745 max 8745 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 975986 ave 975986 max 975986 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 975986 Ave neighs/atom = 487.993 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 273.117981374525, Press = 1.23447146473378 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 7.425 | 7.425 | 7.425 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 27000 -7607.7007 -7607.7007 -7678.2686 -7678.2686 273.10508 273.10508 23975.823 23975.823 -1091.1408 -1091.1408 28000 -7603.2079 -7603.2079 -7675.4556 -7675.4556 279.60584 279.60584 23968.777 23968.777 74.118149 74.118149 Loop time of 25.6429 on 1 procs for 1000 steps with 2000 atoms Performance: 3.369 ns/day, 7.123 hours/ns, 38.997 timesteps/s 69.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 25.397 | 25.397 | 25.397 | 0.0 | 99.04 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.070006 | 0.070006 | 0.070006 | 0.0 | 0.27 Output | 2.8133e-05 | 2.8133e-05 | 2.8133e-05 | 0.0 | 0.00 Modify | 0.14148 | 0.14148 | 0.14148 | 0.0 | 0.55 Other | | 0.03417 | | | 0.13 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8745 ave 8745 max 8745 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 975052 ave 975052 max 975052 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 975052 Ave neighs/atom = 487.526 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 273.196452822154, Press = 1.72865996465349 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 7.425 | 7.425 | 7.425 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 28000 -7603.2079 -7603.2079 -7675.4556 -7675.4556 279.60584 279.60584 23968.777 23968.777 74.118149 74.118149 29000 -7607.5121 -7607.5121 -7678.4043 -7678.4043 274.36017 274.36017 23937.755 23937.755 1969.6624 1969.6624 Loop time of 31.1247 on 1 procs for 1000 steps with 2000 atoms Performance: 2.776 ns/day, 8.646 hours/ns, 32.129 timesteps/s 57.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 30.895 | 30.895 | 30.895 | 0.0 | 99.26 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.05258 | 0.05258 | 0.05258 | 0.0 | 0.17 Output | 2.9087e-05 | 2.9087e-05 | 2.9087e-05 | 0.0 | 0.00 Modify | 0.14353 | 0.14353 | 0.14353 | 0.0 | 0.46 Other | | 0.03378 | | | 0.11 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8745 ave 8745 max 8745 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 976756 ave 976756 max 976756 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 976756 Ave neighs/atom = 488.378 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 273.250236421502, Press = 1.08357495078304 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 7.425 | 7.425 | 7.425 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 29000 -7607.5121 -7607.5121 -7678.4043 -7678.4043 274.36017 274.36017 23937.755 23937.755 1969.6624 1969.6624 30000 -7601.2271 -7601.2271 -7674.8942 -7674.8942 285.09937 285.09937 23946.266 23946.266 2075.2751 2075.2751 Loop time of 29.0288 on 1 procs for 1000 steps with 2000 atoms Performance: 2.976 ns/day, 8.064 hours/ns, 34.449 timesteps/s 60.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 28.725 | 28.725 | 28.725 | 0.0 | 98.95 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.12895 | 0.12895 | 0.12895 | 0.0 | 0.44 Output | 2.7895e-05 | 2.7895e-05 | 2.7895e-05 | 0.0 | 0.00 Modify | 0.1209 | 0.1209 | 0.1209 | 0.0 | 0.42 Other | | 0.05378 | | | 0.19 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8745 ave 8745 max 8745 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 978840 ave 978840 max 978840 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 978840 Ave neighs/atom = 489.42 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 273.31871802653, Press = -1.09427586862606 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 7.425 | 7.425 | 7.425 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 30000 -7601.2271 -7601.2271 -7674.8942 -7674.8942 285.09937 285.09937 23946.266 23946.266 2075.2751 2075.2751 31000 -7607.0678 -7607.0678 -7679.7684 -7679.7684 281.35889 281.35889 23974.03 23974.03 -1060.5443 -1060.5443 Loop time of 24.1618 on 1 procs for 1000 steps with 2000 atoms Performance: 3.576 ns/day, 6.712 hours/ns, 41.388 timesteps/s 72.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 23.95 | 23.95 | 23.95 | 0.0 | 99.12 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.058188 | 0.058188 | 0.058188 | 0.0 | 0.24 Output | 2.6941e-05 | 2.6941e-05 | 2.6941e-05 | 0.0 | 0.00 Modify | 0.14035 | 0.14035 | 0.14035 | 0.0 | 0.58 Other | | 0.01366 | | | 0.06 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8745 ave 8745 max 8745 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 978310 ave 978310 max 978310 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 978310 Ave neighs/atom = 489.155 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 273.398170942242, Press = -2.85521669479184 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 7.425 | 7.425 | 7.425 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 31000 -7607.0678 -7607.0678 -7679.7684 -7679.7684 281.35889 281.35889 23974.03 23974.03 -1060.5443 -1060.5443 32000 -7605.6312 -7605.6312 -7676.538 -7676.538 274.41695 274.41695 23995.805 23995.805 -2310.3023 -2310.3023 Loop time of 21.6796 on 1 procs for 1000 steps with 2000 atoms Performance: 3.985 ns/day, 6.022 hours/ns, 46.126 timesteps/s 81.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 21.495 | 21.495 | 21.495 | 0.0 | 99.15 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.049186 | 0.049186 | 0.049186 | 0.0 | 0.23 Output | 2.5988e-05 | 2.5988e-05 | 2.5988e-05 | 0.0 | 0.00 Modify | 0.12182 | 0.12182 | 0.12182 | 0.0 | 0.56 Other | | 0.01394 | | | 0.06 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8745 ave 8745 max 8745 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 975966 ave 975966 max 975966 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 975966 Ave neighs/atom = 487.983 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 273.436501160487, Press = -0.279771938215921 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 7.425 | 7.425 | 7.425 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 32000 -7605.6312 -7605.6312 -7676.538 -7676.538 274.41695 274.41695 23995.805 23995.805 -2310.3023 -2310.3023 33000 -7607.9875 -7607.9875 -7678.5671 -7678.5671 273.15025 273.15025 23973.256 23973.256 -947.03536 -947.03536 Loop time of 23.7164 on 1 procs for 1000 steps with 2000 atoms Performance: 3.643 ns/day, 6.588 hours/ns, 42.165 timesteps/s 75.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 23.501 | 23.501 | 23.501 | 0.0 | 99.09 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.059357 | 0.059357 | 0.059357 | 0.0 | 0.25 Output | 2.6941e-05 | 2.6941e-05 | 2.6941e-05 | 0.0 | 0.00 Modify | 0.12223 | 0.12223 | 0.12223 | 0.0 | 0.52 Other | | 0.03395 | | | 0.14 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8745 ave 8745 max 8745 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 974518 ave 974518 max 974518 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 974518 Ave neighs/atom = 487.259 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 273.522718626335, Press = 1.17278558791736 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 7.425 | 7.425 | 7.425 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 33000 -7607.9875 -7607.9875 -7678.5671 -7678.5671 273.15025 273.15025 23973.256 23973.256 -947.03536 -947.03536 34000 -7603.033 -7603.033 -7674.943 -7674.943 278.29942 278.29942 23970.079 23970.079 25.53337 25.53337 Loop time of 23.0799 on 1 procs for 1000 steps with 2000 atoms Performance: 3.744 ns/day, 6.411 hours/ns, 43.328 timesteps/s 76.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 22.895 | 22.895 | 22.895 | 0.0 | 99.20 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.089155 | 0.089155 | 0.089155 | 0.0 | 0.39 Output | 2.8849e-05 | 2.8849e-05 | 2.8849e-05 | 0.0 | 0.00 Modify | 0.081836 | 0.081836 | 0.081836 | 0.0 | 0.35 Other | | 0.01382 | | | 0.06 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8745 ave 8745 max 8745 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 975456 ave 975456 max 975456 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 975456 Ave neighs/atom = 487.728 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 273.553251222406, Press = 1.30023831556189 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 7.425 | 7.425 | 7.425 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 34000 -7603.033 -7603.033 -7674.943 -7674.943 278.29942 278.29942 23970.079 23970.079 25.53337 25.53337 35000 -7606.5904 -7606.5904 -7678.9917 -7678.9917 280.2005 280.2005 23950.973 23950.973 892.87678 892.87678 Loop time of 21.1651 on 1 procs for 1000 steps with 2000 atoms Performance: 4.082 ns/day, 5.879 hours/ns, 47.248 timesteps/s 83.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 20.957 | 20.957 | 20.957 | 0.0 | 99.02 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.090562 | 0.090562 | 0.090562 | 0.0 | 0.43 Output | 2.6941e-05 | 2.6941e-05 | 2.6941e-05 | 0.0 | 0.00 Modify | 0.10362 | 0.10362 | 0.10362 | 0.0 | 0.49 Other | | 0.01411 | | | 0.07 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8745 ave 8745 max 8745 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 976776 ave 976776 max 976776 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 976776 Ave neighs/atom = 488.388 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 273.563645401592, Press = 1.28189546839563 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 7.425 | 7.425 | 7.425 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 35000 -7606.5904 -7606.5904 -7678.9917 -7678.9917 280.2005 280.2005 23950.973 23950.973 892.87678 892.87678 36000 -7608.321 -7608.321 -7679.6282 -7679.6282 275.96655 275.96655 23918.03 23918.03 3444.0773 3444.0773 Loop time of 20.4429 on 1 procs for 1000 steps with 2000 atoms Performance: 4.226 ns/day, 5.679 hours/ns, 48.917 timesteps/s 86.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 20.257 | 20.257 | 20.257 | 0.0 | 99.09 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.069492 | 0.069492 | 0.069492 | 0.0 | 0.34 Output | 2.6941e-05 | 2.6941e-05 | 2.6941e-05 | 0.0 | 0.00 Modify | 0.082134 | 0.082134 | 0.082134 | 0.0 | 0.40 Other | | 0.03396 | | | 0.17 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8745 ave 8745 max 8745 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 978292 ave 978292 max 978292 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 978292 Ave neighs/atom = 489.146 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 273.572792774608, Press = -0.673969161032225 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 7.425 | 7.425 | 7.425 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 36000 -7608.321 -7608.321 -7679.6282 -7679.6282 275.96655 275.96655 23918.03 23918.03 3444.0773 3444.0773 37000 -7606.9363 -7606.9363 -7678.1874 -7678.1874 275.74912 275.74912 23966.615 23966.615 -238.22801 -238.22801 Loop time of 20.7524 on 1 procs for 1000 steps with 2000 atoms Performance: 4.163 ns/day, 5.765 hours/ns, 48.187 timesteps/s 85.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 20.606 | 20.606 | 20.606 | 0.0 | 99.29 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.049739 | 0.049739 | 0.049739 | 0.0 | 0.24 Output | 2.7895e-05 | 2.7895e-05 | 2.7895e-05 | 0.0 | 0.00 Modify | 0.082737 | 0.082737 | 0.082737 | 0.0 | 0.40 Other | | 0.01385 | | | 0.07 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8745 ave 8745 max 8745 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 980634 ave 980634 max 980634 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 980634 Ave neighs/atom = 490.317 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 273.564260355193, Press = -2.22564692421841 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 7.425 | 7.425 | 7.425 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 37000 -7606.9363 -7606.9363 -7678.1874 -7678.1874 275.74912 275.74912 23966.615 23966.615 -238.22801 -238.22801 38000 -7610.0039 -7610.0039 -7681.8393 -7681.8393 278.01008 278.01008 23984.144 23984.144 -2288.2876 -2288.2876 Loop time of 20.1929 on 1 procs for 1000 steps with 2000 atoms Performance: 4.279 ns/day, 5.609 hours/ns, 49.522 timesteps/s 88.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 20.027 | 20.027 | 20.027 | 0.0 | 99.18 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.069324 | 0.069324 | 0.069324 | 0.0 | 0.34 Output | 2.5988e-05 | 2.5988e-05 | 2.5988e-05 | 0.0 | 0.00 Modify | 0.082414 | 0.082414 | 0.082414 | 0.0 | 0.41 Other | | 0.01392 | | | 0.07 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8745 ave 8745 max 8745 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 976252 ave 976252 max 976252 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 976252 Ave neighs/atom = 488.126 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 273.477924618351, Press = -0.668317508509526 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 7.425 | 7.425 | 7.425 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 38000 -7610.0039 -7610.0039 -7681.8393 -7681.8393 278.01008 278.01008 23984.144 23984.144 -2288.2876 -2288.2876 39000 -7608.5159 -7608.5159 -7676.8071 -7676.8071 264.294 264.294 23984.739 23984.739 -1644.4644 -1644.4644 Loop time of 27.0042 on 1 procs for 1000 steps with 2000 atoms Performance: 3.200 ns/day, 7.501 hours/ns, 37.031 timesteps/s 64.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 26.839 | 26.839 | 26.839 | 0.0 | 99.39 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.049463 | 0.049463 | 0.049463 | 0.0 | 0.18 Output | 3.5048e-05 | 3.5048e-05 | 3.5048e-05 | 0.0 | 0.00 Modify | 0.10187 | 0.10187 | 0.10187 | 0.0 | 0.38 Other | | 0.01389 | | | 0.05 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8745 ave 8745 max 8745 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 974602 ave 974602 max 974602 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 974602 Ave neighs/atom = 487.301 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 273.479047702542, Press = 0.866693640889446 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 7.425 | 7.425 | 7.425 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 39000 -7608.5159 -7608.5159 -7676.8071 -7676.8071 264.294 264.294 23984.739 23984.739 -1644.4644 -1644.4644 40000 -7603.3648 -7603.3648 -7677.5278 -7677.5278 287.01826 287.01826 23972.29 23972.29 -481.41565 -481.41565 Loop time of 32.1476 on 1 procs for 1000 steps with 2000 atoms Performance: 2.688 ns/day, 8.930 hours/ns, 31.107 timesteps/s 55.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 31.882 | 31.882 | 31.882 | 0.0 | 99.17 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.068996 | 0.068996 | 0.068996 | 0.0 | 0.21 Output | 2.6941e-05 | 2.6941e-05 | 2.6941e-05 | 0.0 | 0.00 Modify | 0.18216 | 0.18216 | 0.18216 | 0.0 | 0.57 Other | | 0.01406 | | | 0.04 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8745 ave 8745 max 8745 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 974444 ave 974444 max 974444 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 974444 Ave neighs/atom = 487.222 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 273.536353797657, Press = 1.42710762314813 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 7.425 | 7.425 | 7.425 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 40000 -7603.3648 -7603.3648 -7677.5278 -7677.5278 287.01826 287.01826 23972.29 23972.29 -481.41565 -481.41565 41000 -7607.2762 -7607.2762 -7679.0499 -7679.0499 277.77176 277.77176 23921.647 23921.647 3275.3693 3275.3693 Loop time of 28.7512 on 1 procs for 1000 steps with 2000 atoms Performance: 3.005 ns/day, 7.986 hours/ns, 34.781 timesteps/s 61.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 28.506 | 28.506 | 28.506 | 0.0 | 99.15 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.068858 | 0.068858 | 0.068858 | 0.0 | 0.24 Output | 2.7895e-05 | 2.7895e-05 | 2.7895e-05 | 0.0 | 0.00 Modify | 0.16206 | 0.16206 | 0.16206 | 0.0 | 0.56 Other | | 0.01388 | | | 0.05 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8745 ave 8745 max 8745 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 975892 ave 975892 max 975892 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 975892 Ave neighs/atom = 487.946 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 273.562859199116, Press = 1.66948049177143 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 7.425 | 7.425 | 7.425 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 41000 -7607.2762 -7607.2762 -7679.0499 -7679.0499 277.77176 277.77176 23921.647 23921.647 3275.3693 3275.3693 42000 -7609.3889 -7609.3889 -7679.742 -7679.742 272.27363 272.27363 23915.439 23915.439 3556.7477 3556.7477 Loop time of 28.4449 on 1 procs for 1000 steps with 2000 atoms Performance: 3.037 ns/day, 7.901 hours/ns, 35.156 timesteps/s 62.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 28.221 | 28.221 | 28.221 | 0.0 | 99.21 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.088714 | 0.088714 | 0.088714 | 0.0 | 0.31 Output | 2.718e-05 | 2.718e-05 | 2.718e-05 | 0.0 | 0.00 Modify | 0.12143 | 0.12143 | 0.12143 | 0.0 | 0.43 Other | | 0.01382 | | | 0.05 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8745 ave 8745 max 8745 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 980122 ave 980122 max 980122 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 980122 Ave neighs/atom = 490.061 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 273.577978568047, Press = -1.17024053558904 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 7.425 | 7.425 | 7.425 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 42000 -7609.3889 -7609.3889 -7679.742 -7679.742 272.27363 272.27363 23915.439 23915.439 3556.7477 3556.7477 43000 -7606.7762 -7606.7762 -7677.7073 -7677.7073 274.51065 274.51065 23965.994 23965.994 -185.89674 -185.89674 Loop time of 28.2778 on 1 procs for 1000 steps with 2000 atoms Performance: 3.055 ns/day, 7.855 hours/ns, 35.363 timesteps/s 61.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 28.053 | 28.053 | 28.053 | 0.0 | 99.21 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.048322 | 0.048322 | 0.048322 | 0.0 | 0.17 Output | 2.5988e-05 | 2.5988e-05 | 2.5988e-05 | 0.0 | 0.00 Modify | 0.14242 | 0.14242 | 0.14242 | 0.0 | 0.50 Other | | 0.03365 | | | 0.12 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8745 ave 8745 max 8745 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 980812 ave 980812 max 980812 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 980812 Ave neighs/atom = 490.406 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 273.516321834179, Press = -1.04241585165275 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 7.425 | 7.425 | 7.425 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 43000 -7606.7762 -7606.7762 -7677.7073 -7677.7073 274.51065 274.51065 23965.994 23965.994 -185.89674 -185.89674 44000 -7610.6776 -7610.6776 -7678.2028 -7678.2028 261.3296 261.3296 23972.094 23972.094 -836.87353 -836.87353 Loop time of 28.4117 on 1 procs for 1000 steps with 2000 atoms Performance: 3.041 ns/day, 7.892 hours/ns, 35.197 timesteps/s 62.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 28.187 | 28.187 | 28.187 | 0.0 | 99.21 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.088891 | 0.088891 | 0.088891 | 0.0 | 0.31 Output | 2.1935e-05 | 2.1935e-05 | 2.1935e-05 | 0.0 | 0.00 Modify | 0.12138 | 0.12138 | 0.12138 | 0.0 | 0.43 Other | | 0.01394 | | | 0.05 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8745 ave 8745 max 8745 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 976400 ave 976400 max 976400 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 976400 Ave neighs/atom = 488.2 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 273.492469979459, Press = -0.252347962975378 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 7.425 | 7.425 | 7.425 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 44000 -7610.6776 -7610.6776 -7678.2028 -7678.2028 261.3296 261.3296 23972.094 23972.094 -836.87353 -836.87353 45000 -7605.539 -7605.539 -7676.4724 -7676.4724 274.51964 274.51964 23987.405 23987.405 -1713.3328 -1713.3328 Loop time of 25.8693 on 1 procs for 1000 steps with 2000 atoms Performance: 3.340 ns/day, 7.186 hours/ns, 38.656 timesteps/s 68.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 25.602 | 25.602 | 25.602 | 0.0 | 98.97 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.10915 | 0.10915 | 0.10915 | 0.0 | 0.42 Output | 2.0981e-05 | 2.0981e-05 | 2.0981e-05 | 0.0 | 0.00 Modify | 0.14381 | 0.14381 | 0.14381 | 0.0 | 0.56 Other | | 0.014 | | | 0.05 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8745 ave 8745 max 8745 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 975736 ave 975736 max 975736 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 975736 Ave neighs/atom = 487.868 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 273.432987628121, Press = 0.452831060184632 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 7.425 | 7.425 | 7.425 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 45000 -7605.539 -7605.539 -7676.4724 -7676.4724 274.51964 274.51964 23987.405 23987.405 -1713.3328 -1713.3328 46000 -7607.7293 -7607.7293 -7677.1634 -7677.1634 268.7171 268.7171 23973.473 23973.473 -738.47137 -738.47137 Loop time of 26.7559 on 1 procs for 1000 steps with 2000 atoms Performance: 3.229 ns/day, 7.432 hours/ns, 37.375 timesteps/s 66.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 26.531 | 26.531 | 26.531 | 0.0 | 99.16 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.088988 | 0.088988 | 0.088988 | 0.0 | 0.33 Output | 2.6941e-05 | 2.6941e-05 | 2.6941e-05 | 0.0 | 0.00 Modify | 0.12184 | 0.12184 | 0.12184 | 0.0 | 0.46 Other | | 0.01379 | | | 0.05 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8745 ave 8745 max 8745 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 974044 ave 974044 max 974044 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 974044 Ave neighs/atom = 487.022 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 273.441275954287, Press = 1.54056672874266 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 7.425 | 7.425 | 7.425 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 46000 -7607.7293 -7607.7293 -7677.1634 -7677.1634 268.7171 268.7171 23973.473 23973.473 -738.47137 -738.47137 47000 -7606.8824 -7606.8824 -7677.954 -7677.954 275.05431 275.05431 23926.974 23926.974 2929.3425 2929.3425 Loop time of 26.489 on 1 procs for 1000 steps with 2000 atoms Performance: 3.262 ns/day, 7.358 hours/ns, 37.752 timesteps/s 66.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 26.285 | 26.285 | 26.285 | 0.0 | 99.23 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.069117 | 0.069117 | 0.069117 | 0.0 | 0.26 Output | 2.6941e-05 | 2.6941e-05 | 2.6941e-05 | 0.0 | 0.00 Modify | 0.12137 | 0.12137 | 0.12137 | 0.0 | 0.46 Other | | 0.01382 | | | 0.05 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8745 ave 8745 max 8745 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 975612 ave 975612 max 975612 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 975612 Ave neighs/atom = 487.806 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 273.432683762996, Press = 3.43135138719438 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 7.425 | 7.425 | 7.425 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 47000 -7606.8824 -7606.8824 -7677.954 -7677.954 275.05431 275.05431 23926.974 23926.974 2929.3425 2929.3425 48000 -7606.5933 -7606.5933 -7677.766 -7677.766 275.44542 275.44542 23915.293 23915.293 3986.2907 3986.2907 Loop time of 26.1894 on 1 procs for 1000 steps with 2000 atoms Performance: 3.299 ns/day, 7.275 hours/ns, 38.183 timesteps/s 67.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 25.964 | 25.964 | 25.964 | 0.0 | 99.14 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.049329 | 0.049329 | 0.049329 | 0.0 | 0.19 Output | 2.718e-05 | 2.718e-05 | 2.718e-05 | 0.0 | 0.00 Modify | 0.12211 | 0.12211 | 0.12211 | 0.0 | 0.47 Other | | 0.05402 | | | 0.21 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8745 ave 8745 max 8745 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 979934 ave 979934 max 979934 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 979934 Ave neighs/atom = 489.967 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 273.368883887928, Press = 0.997386258530903 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 7.425 | 7.425 | 7.425 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 48000 -7606.5933 -7606.5933 -7677.766 -7677.766 275.44542 275.44542 23915.293 23915.293 3986.2907 3986.2907 49000 -7609.118 -7609.118 -7680.8912 -7680.8912 277.77002 277.77002 23943.312 23943.312 1242.8751 1242.8751 Loop time of 25.2354 on 1 procs for 1000 steps with 2000 atoms Performance: 3.424 ns/day, 7.010 hours/ns, 39.627 timesteps/s 69.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 24.971 | 24.971 | 24.971 | 0.0 | 98.95 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.14883 | 0.14883 | 0.14883 | 0.0 | 0.59 Output | 2.1935e-05 | 2.1935e-05 | 2.1935e-05 | 0.0 | 0.00 Modify | 0.10148 | 0.10148 | 0.10148 | 0.0 | 0.40 Other | | 0.01368 | | | 0.05 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8745 ave 8745 max 8745 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 980342 ave 980342 max 980342 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 980342 Ave neighs/atom = 490.171 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 273.352437570816, Press = -0.258599234354763 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 7.425 | 7.425 | 7.425 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 49000 -7609.118 -7609.118 -7680.8912 -7680.8912 277.77002 277.77002 23943.312 23943.312 1242.8751 1242.8751 50000 -7606.317 -7606.317 -7675.1099 -7675.1099 266.23545 266.23545 23976.238 23976.238 -591.24405 -591.24405 Loop time of 23.7508 on 1 procs for 1000 steps with 2000 atoms Performance: 3.638 ns/day, 6.597 hours/ns, 42.104 timesteps/s 72.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 23.528 | 23.528 | 23.528 | 0.0 | 99.06 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.10797 | 0.10797 | 0.10797 | 0.0 | 0.45 Output | 2.6941e-05 | 2.6941e-05 | 2.6941e-05 | 0.0 | 0.00 Modify | 0.10046 | 0.10046 | 0.10046 | 0.0 | 0.42 Other | | 0.01383 | | | 0.06 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8745 ave 8745 max 8745 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 978648 ave 978648 max 978648 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 978648 Ave neighs/atom = 489.324 Neighbor list builds = 0 Dangerous builds = 0 if "${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_T273.15.out" else "print 'not_converged' file output/vol_T273.15.out" print '${V}' file output/vol_T273.15.out 23964.2663027366 print "LAMMPS calculation completed" LAMMPS calculation completed quit 0