# 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 ${neigh_skin} bin neighbor 2 bin # create a supercell with cubic lattice (fcc, bcc, sc, or diamond) # using 10*10*10 conventional (orthogonal) unit cells variable latticeconst_converted equal 6.070152866840363*${_u_distance} variable latticeconst_converted equal 6.070152866840363*1 lattice fcc ${latticeconst_converted} lattice fcc 6.07015286684036 Lattice spacing in x,y,z = 6.07015 6.07015 6.07015 region simbox block 0 10 0 10 0 10 units lattice create_box 1 simbox Created orthogonal box = (0 0 0) to (60.7015 60.7015 60.7015) 1 by 1 by 1 MPI processor grid create_atoms 1 box Created 4000 atoms create_atoms CPU = 0.000390053 secs variable mass_converted equal 87.62*${_u_mass} variable mass_converted equal 87.62*1 # specify which KIM Model to use pair_style kim Morse_Shifted_GirifalcoWeizer_1959HighCutoff_Sr__MO_497591319122_003 WARNING: KIM Model does not provide `partialParticleVirial'; virial per atom will be zero (src/KIM/pair_kim.cpp:979) pair_coeff * * Sr mass 1 ${mass_converted} mass 1 87.62 # initial volume variable v equal vol # assign formula variable V0 equal ${v} # evaluate initial value variable V0 equal 223665.440515879 variable V0_metal equal ${V0}/(${_u_distance}*${_u_distance}*${_u_distance}) variable V0_metal equal 223665.440515879/(${_u_distance}*${_u_distance}*${_u_distance}) variable V0_metal equal 223665.440515879/(1*${_u_distance}*${_u_distance}) variable V0_metal equal 223665.440515879/(1*1*${_u_distance}) variable V0_metal equal 223665.440515879/(1*1*1) variable V0_metal_times1000 equal ${V0_metal}*1000 variable V0_metal_times1000 equal 223665.440515879*1000 print "Initial system volume: ${V0_metal} Angstroms^3" Initial system volume: 223665.440515879 Angstroms^3 # set the time step to 0.001 picoseconds variable timestep_converted equal 0.001*${_u_time} variable timestep_converted equal 0.001*1 timestep ${timestep_converted} timestep 0.001 variable temp_converted equal 253.15*${_u_temperature} variable temp_converted equal 253.15*1 variable Tdamp_converted equal 0.1*${_u_time} variable Tdamp_converted equal 0.1*1 variable press_converted equal 0.0*${_u_pressure} variable press_converted equal 0.0*1 variable Pdamp_converted equal 1*${_u_time} variable Pdamp_converted equal 1*1 # create initial velocities consistent with the chosen temperature velocity all create ${temp_converted} 17 mom yes rot yes velocity all create 253.15 17 mom yes rot yes # set NPT ensemble for all atoms fix ensemble all npt temp ${temp_converted} ${temp_converted} ${Tdamp_converted} iso ${press_converted} ${press_converted} ${Pdamp_converted} fix ensemble all npt temp 253.15 ${temp_converted} ${Tdamp_converted} iso ${press_converted} ${press_converted} ${Pdamp_converted} fix ensemble all npt temp 253.15 253.15 ${Tdamp_converted} iso ${press_converted} ${press_converted} ${Pdamp_converted} fix ensemble all npt temp 253.15 253.15 0.1 iso ${press_converted} ${press_converted} ${Pdamp_converted} fix ensemble all npt temp 253.15 253.15 0.1 iso 0 ${press_converted} ${Pdamp_converted} fix ensemble all npt temp 253.15 253.15 0.1 iso 0 0 ${Pdamp_converted} fix ensemble all npt temp 253.15 253.15 0.1 iso 0 0 1 # compute the time averages of pressure, temperature, and volume, respectively # ignore the first 5000 timesteps variable etotal_metal equal etotal/${_u_energy} variable etotal_metal equal etotal/1 variable pe_metal equal pe/${_u_energy} variable pe_metal equal pe/1 variable T_metal equal temp/${_u_temperature} variable T_metal equal temp/1 variable V_metal equal vol/(${_u_distance}*${_u_distance}*${_u_distance}) variable V_metal equal vol/(1*${_u_distance}*${_u_distance}) variable V_metal equal vol/(1*1*${_u_distance}) variable V_metal equal vol/(1*1*1) variable P_metal equal press/${_u_pressure} variable P_metal equal press/1 fix avgmyTemp all ave/time 5 20 100 v_T_metal ave running start 5000 fix avgmyPress all ave/time 5 20 100 v_P_metal ave running start 5000 fix avgmyVol all ave/time 5 20 100 v_V_metal ave running start 5000 # extract fix quantities into variables so they can be used in if-else logic later. variable T equal f_avgmyTemp variable P equal f_avgmyPress variable V equal f_avgmyVol # set error bounds for temperature and pressure in original metal units (K and bar) variable T_low equal "253.15 - 0.2" variable T_up equal "253.15 + 0.2" variable P_low equal "0.0 - 0.2" variable P_up equal "0.0 + 0.2" # print to logfile every 1000 timesteps thermo_style custom step etotal v_etotal_metal pe v_pe_metal temp v_T_metal vol v_V_metal press v_P_metal thermo 1000 # Run a simulation for at most 2000*1000 timesteps. At each 1000th time step, check # whether the temperature and pressure have converged. If yes, break. label top variable a loop 2000 run 1000 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 20.5961 ghost atom cutoff = 20.5961 binsize = 10.298, bins = 6 6 6 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 20.5961 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Per MPI rank memory allocation (min/avg/max) = 16.55 | 16.55 | 16.55 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 0 -6791.5606 -6791.5606 -6922.4167 -6922.4167 253.15 253.15 223665.44 223665.44 624.90615 624.90615 1000 -6646.134 -6646.134 -6777.3265 -6777.3265 253.80076 253.80076 228197.05 228197.05 -85.719468 -85.719468 Loop time of 110.434 on 1 procs for 1000 steps with 4000 atoms Performance: 0.782 ns/day, 30.676 hours/ns, 9.055 timesteps/s 54.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 109.29 | 109.29 | 109.29 | 0.0 | 98.97 Neigh | 0.61562 | 0.61562 | 0.61562 | 0.0 | 0.56 Comm | 0.18559 | 0.18559 | 0.18559 | 0.0 | 0.17 Output | 4.1008e-05 | 4.1008e-05 | 4.1008e-05 | 0.0 | 0.00 Modify | 0.27341 | 0.27341 | 0.27341 | 0.0 | 0.25 Other | | 0.06462 | | | 0.06 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 13969 ave 13969 max 13969 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: 2.5607e+06 ave 2.5607e+06 max 2.5607e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 2560704 Ave neighs/atom = 640.176 Neighbor list builds = 4 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 = ${P}" flag: Temp = 0, Press = 0 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 16.56 | 16.56 | 16.56 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 1000 -6646.134 -6646.134 -6777.3265 -6777.3265 253.80076 253.80076 228197.05 228197.05 -85.719468 -85.719468 2000 -6653.3244 -6653.3244 -6785.8123 -6785.8123 256.30684 256.30684 228093.99 228093.99 -125.12957 -125.12957 Loop time of 110.586 on 1 procs for 1000 steps with 4000 atoms Performance: 0.781 ns/day, 30.718 hours/ns, 9.043 timesteps/s 54.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 109.34 | 109.34 | 109.34 | 0.0 | 98.88 Neigh | 0.74902 | 0.74902 | 0.74902 | 0.0 | 0.68 Comm | 0.10509 | 0.10509 | 0.10509 | 0.0 | 0.10 Output | 3.8862e-05 | 3.8862e-05 | 3.8862e-05 | 0.0 | 0.00 Modify | 0.33386 | 0.33386 | 0.33386 | 0.0 | 0.30 Other | | 0.05357 | | | 0.05 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 13969 ave 13969 max 13969 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 2.55362e+06 ave 2.55362e+06 max 2.55362e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 2553622 Ave neighs/atom = 638.405 Neighbor list builds = 5 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 0, Press = 0 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 16.56 | 16.56 | 16.56 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 2000 -6653.3244 -6653.3244 -6785.8123 -6785.8123 256.30684 256.30684 228093.99 228093.99 -125.12957 -125.12957 3000 -6659.6848 -6659.6848 -6794.9525 -6794.9525 261.68442 261.68442 227833.53 227833.53 -74.902449 -74.902449 Loop time of 88.7021 on 1 procs for 1000 steps with 4000 atoms Performance: 0.974 ns/day, 24.639 hours/ns, 11.274 timesteps/s 67.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 87.695 | 87.695 | 87.695 | 0.0 | 98.87 Neigh | 0.65415 | 0.65415 | 0.65415 | 0.0 | 0.74 Comm | 0.10495 | 0.10495 | 0.10495 | 0.0 | 0.12 Output | 3.9101e-05 | 3.9101e-05 | 3.9101e-05 | 0.0 | 0.00 Modify | 0.22409 | 0.22409 | 0.22409 | 0.0 | 0.25 Other | | 0.02348 | | | 0.03 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 13969 ave 13969 max 13969 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 2.55617e+06 ave 2.55617e+06 max 2.55617e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 2556174 Ave neighs/atom = 639.043 Neighbor list builds = 5 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 0, Press = 0 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 16.56 | 16.56 | 16.56 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 3000 -6659.6848 -6659.6848 -6794.9525 -6794.9525 261.68442 261.68442 227833.53 227833.53 -74.902449 -74.902449 4000 -6662.4617 -6662.4617 -6789.5395 -6789.5395 245.84052 245.84052 227760.32 227760.32 -20.358866 -20.358866 Loop time of 84.9932 on 1 procs for 1000 steps with 4000 atoms Performance: 1.017 ns/day, 23.609 hours/ns, 11.766 timesteps/s 70.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 84.262 | 84.262 | 84.262 | 0.0 | 99.14 Neigh | 0.40385 | 0.40385 | 0.40385 | 0.0 | 0.48 Comm | 0.084366 | 0.084366 | 0.084366 | 0.0 | 0.10 Output | 4.1962e-05 | 4.1962e-05 | 4.1962e-05 | 0.0 | 0.00 Modify | 0.19939 | 0.19939 | 0.19939 | 0.0 | 0.23 Other | | 0.04359 | | | 0.05 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 13969 ave 13969 max 13969 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 2.55539e+06 ave 2.55539e+06 max 2.55539e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 2555390 Ave neighs/atom = 638.847 Neighbor list builds = 4 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 0, Press = 0 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 16.56 | 16.56 | 16.56 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 4000 -6662.4617 -6662.4617 -6789.5395 -6789.5395 245.84052 245.84052 227760.32 227760.32 -20.358866 -20.358866 5000 -6655.4306 -6655.4306 -6786.6326 -6786.6326 253.81928 253.81928 227549.07 227549.07 143.37976 143.37976 Loop time of 79.5873 on 1 procs for 1000 steps with 4000 atoms Performance: 1.086 ns/day, 22.108 hours/ns, 12.565 timesteps/s 75.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 78.907 | 78.907 | 78.907 | 0.0 | 99.14 Neigh | 0.3782 | 0.3782 | 0.3782 | 0.0 | 0.48 Comm | 0.084558 | 0.084558 | 0.084558 | 0.0 | 0.11 Output | 4.8161e-05 | 4.8161e-05 | 4.8161e-05 | 0.0 | 0.00 Modify | 0.17447 | 0.17447 | 0.17447 | 0.0 | 0.22 Other | | 0.0435 | | | 0.05 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 13969 ave 13969 max 13969 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 2.55134e+06 ave 2.55134e+06 max 2.55134e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 2551344 Ave neighs/atom = 637.836 Neighbor list builds = 4 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 257.333621487766, Press = 116.830988507231 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 16.56 | 16.56 | 16.56 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 5000 -6655.4306 -6655.4306 -6786.6326 -6786.6326 253.81928 253.81928 227549.07 227549.07 143.37976 143.37976 6000 -6657.8887 -6657.8887 -6787.8548 -6787.8548 251.42825 251.42825 227374.89 227374.89 207.31879 207.31879 Loop time of 69.7239 on 1 procs for 1000 steps with 4000 atoms Performance: 1.239 ns/day, 19.368 hours/ns, 14.342 timesteps/s 85.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 69.045 | 69.045 | 69.045 | 0.0 | 99.03 Neigh | 0.38838 | 0.38838 | 0.38838 | 0.0 | 0.56 Comm | 0.086348 | 0.086348 | 0.086348 | 0.0 | 0.12 Output | 3.0994e-05 | 3.0994e-05 | 3.0994e-05 | 0.0 | 0.00 Modify | 0.17979 | 0.17979 | 0.17979 | 0.0 | 0.26 Other | | 0.02392 | | | 0.03 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 13969 ave 13969 max 13969 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 2.55262e+06 ave 2.55262e+06 max 2.55262e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 2552618 Ave neighs/atom = 638.154 Neighbor list builds = 5 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 252.248303745002, Press = 3.99785608493196 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 16.56 | 16.56 | 16.56 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 6000 -6657.8887 -6657.8887 -6787.8548 -6787.8548 251.42825 251.42825 227374.89 227374.89 207.31879 207.31879 7000 -6653.8395 -6653.8395 -6787.55 -6787.55 258.67213 258.67213 227933.8 227933.8 -52.142961 -52.142961 Loop time of 86.0292 on 1 procs for 1000 steps with 4000 atoms Performance: 1.004 ns/day, 23.897 hours/ns, 11.624 timesteps/s 69.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 85.213 | 85.213 | 85.213 | 0.0 | 99.05 Neigh | 0.46277 | 0.46277 | 0.46277 | 0.0 | 0.54 Comm | 0.12617 | 0.12617 | 0.12617 | 0.0 | 0.15 Output | 3.1948e-05 | 3.1948e-05 | 3.1948e-05 | 0.0 | 0.00 Modify | 0.20352 | 0.20352 | 0.20352 | 0.0 | 0.24 Other | | 0.02359 | | | 0.03 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 13969 ave 13969 max 13969 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 2.55244e+06 ave 2.55244e+06 max 2.55244e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 2552438 Ave neighs/atom = 638.11 Neighbor list builds = 5 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 253.267171022688, Press = -1.06646632539889 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 16.56 | 16.56 | 16.56 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 7000 -6653.8395 -6653.8395 -6787.55 -6787.55 258.67213 258.67213 227933.8 227933.8 -52.142961 -52.142961 8000 -6658.8808 -6658.8808 -6788.6481 -6788.6481 251.04376 251.04376 228106.34 228106.34 -179.4858 -179.4858 Loop time of 102.818 on 1 procs for 1000 steps with 4000 atoms Performance: 0.840 ns/day, 28.561 hours/ns, 9.726 timesteps/s 58.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 101.47 | 101.47 | 101.47 | 0.0 | 98.69 Neigh | 0.64698 | 0.64698 | 0.64698 | 0.0 | 0.63 Comm | 0.12363 | 0.12363 | 0.12363 | 0.0 | 0.12 Output | 2.5988e-05 | 2.5988e-05 | 2.5988e-05 | 0.0 | 0.00 Modify | 0.51475 | 0.51475 | 0.51475 | 0.0 | 0.50 Other | | 0.06346 | | | 0.06 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 13969 ave 13969 max 13969 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 2.55722e+06 ave 2.55722e+06 max 2.55722e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 2557224 Ave neighs/atom = 639.306 Neighbor list builds = 5 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 253.094264644643, Press = 2.0793691876993 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 16.56 | 16.56 | 16.56 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 8000 -6658.8808 -6658.8808 -6788.6481 -6788.6481 251.04376 251.04376 228106.34 228106.34 -179.4858 -179.4858 9000 -6654.5149 -6654.5149 -6785.986 -6785.986 254.33978 254.33978 227899.64 227899.64 -43.628529 -43.628529 Loop time of 103.312 on 1 procs for 1000 steps with 4000 atoms Performance: 0.836 ns/day, 28.698 hours/ns, 9.679 timesteps/s 58.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 102.19 | 102.19 | 102.19 | 0.0 | 98.92 Neigh | 0.73844 | 0.73844 | 0.73844 | 0.0 | 0.71 Comm | 0.10579 | 0.10579 | 0.10579 | 0.0 | 0.10 Output | 3.2187e-05 | 3.2187e-05 | 3.2187e-05 | 0.0 | 0.00 Modify | 0.25064 | 0.25064 | 0.25064 | 0.0 | 0.24 Other | | 0.02381 | | | 0.02 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 13969 ave 13969 max 13969 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 2.55513e+06 ave 2.55513e+06 max 2.55513e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 2555134 Ave neighs/atom = 638.784 Neighbor list builds = 5 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 253.41706717725, Press = 2.29839030030847 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 16.56 | 16.56 | 16.56 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 9000 -6654.5149 -6654.5149 -6785.986 -6785.986 254.33978 254.33978 227899.64 227899.64 -43.628529 -43.628529 10000 -6657.0396 -6657.0396 -6786.5454 -6786.5454 250.53783 250.53783 227750.06 227750.06 24.129138 24.129138 Loop time of 127.414 on 1 procs for 1000 steps with 4000 atoms Performance: 0.678 ns/day, 35.393 hours/ns, 7.848 timesteps/s 47.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 126.05 | 126.05 | 126.05 | 0.0 | 98.93 Neigh | 0.92774 | 0.92774 | 0.92774 | 0.0 | 0.73 Comm | 0.16046 | 0.16046 | 0.16046 | 0.0 | 0.13 Output | 4.0054e-05 | 4.0054e-05 | 4.0054e-05 | 0.0 | 0.00 Modify | 0.21881 | 0.21881 | 0.21881 | 0.0 | 0.17 Other | | 0.06024 | | | 0.05 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 13969 ave 13969 max 13969 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 2.55646e+06 ave 2.55646e+06 max 2.55646e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 2556460 Ave neighs/atom = 639.115 Neighbor list builds = 5 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 253.391418017988, Press = 1.62045232300813 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 16.56 | 16.56 | 16.56 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 10000 -6657.0396 -6657.0396 -6786.5454 -6786.5454 250.53783 250.53783 227750.06 227750.06 24.129138 24.129138 11000 -6656.194 -6656.194 -6785.5152 -6785.5152 250.18052 250.18052 227777.66 227777.66 27.992117 27.992117 Loop time of 138.752 on 1 procs for 1000 steps with 4000 atoms Performance: 0.623 ns/day, 38.542 hours/ns, 7.207 timesteps/s 43.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 137.26 | 137.26 | 137.26 | 0.0 | 98.92 Neigh | 0.85474 | 0.85474 | 0.85474 | 0.0 | 0.62 Comm | 0.26523 | 0.26523 | 0.26523 | 0.0 | 0.19 Output | 3.2902e-05 | 3.2902e-05 | 3.2902e-05 | 0.0 | 0.00 Modify | 0.33097 | 0.33097 | 0.33097 | 0.0 | 0.24 Other | | 0.04367 | | | 0.03 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 13969 ave 13969 max 13969 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 2.55517e+06 ave 2.55517e+06 max 2.55517e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 2555166 Ave neighs/atom = 638.792 Neighbor list builds = 5 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 253.348854739125, Press = 1.09892892212909 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 16.56 | 16.56 | 16.56 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 11000 -6656.194 -6656.194 -6785.5152 -6785.5152 250.18052 250.18052 227777.66 227777.66 27.992117 27.992117 12000 -6655.9984 -6655.9984 -6785.5373 -6785.5373 250.60194 250.60194 227760.05 227760.05 33.299907 33.299907 Loop time of 147.447 on 1 procs for 1000 steps with 4000 atoms Performance: 0.586 ns/day, 40.957 hours/ns, 6.782 timesteps/s 40.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 145.6 | 145.6 | 145.6 | 0.0 | 98.75 Neigh | 0.94714 | 0.94714 | 0.94714 | 0.0 | 0.64 Comm | 0.24575 | 0.24575 | 0.24575 | 0.0 | 0.17 Output | 3.2902e-05 | 3.2902e-05 | 3.2902e-05 | 0.0 | 0.00 Modify | 0.57316 | 0.57316 | 0.57316 | 0.0 | 0.39 Other | | 0.08357 | | | 0.06 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 13969 ave 13969 max 13969 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 2.55476e+06 ave 2.55476e+06 max 2.55476e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 2554764 Ave neighs/atom = 638.691 Neighbor list builds = 5 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 253.278422782622, Press = 0.27997323232439 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 16.56 | 16.56 | 16.56 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 12000 -6655.9984 -6655.9984 -6785.5373 -6785.5373 250.60194 250.60194 227760.05 227760.05 33.299907 33.299907 13000 -6653.9479 -6653.9479 -6786.0039 -6786.0039 255.47138 255.47138 228093.99 228093.99 -131.14015 -131.14015 Loop time of 137.905 on 1 procs for 1000 steps with 4000 atoms Performance: 0.627 ns/day, 38.307 hours/ns, 7.251 timesteps/s 43.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 136.41 | 136.41 | 136.41 | 0.0 | 98.92 Neigh | 0.81479 | 0.81479 | 0.81479 | 0.0 | 0.59 Comm | 0.18502 | 0.18502 | 0.18502 | 0.0 | 0.13 Output | 5.6982e-05 | 5.6982e-05 | 5.6982e-05 | 0.0 | 0.00 Modify | 0.42847 | 0.42847 | 0.42847 | 0.0 | 0.31 Other | | 0.06438 | | | 0.05 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 13969 ave 13969 max 13969 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 2.55278e+06 ave 2.55278e+06 max 2.55278e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 2552782 Ave neighs/atom = 638.196 Neighbor list builds = 5 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 253.151309927995, Press = 0.375829620656058 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 16.56 | 16.56 | 16.56 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 13000 -6653.9479 -6653.9479 -6786.0039 -6786.0039 255.47138 255.47138 228093.99 228093.99 -131.14015 -131.14015 14000 -6654.9234 -6654.9234 -6787.687 -6787.687 256.84015 256.84015 228142.73 228142.73 -169.82412 -169.82412 Loop time of 139.432 on 1 procs for 1000 steps with 4000 atoms Performance: 0.620 ns/day, 38.731 hours/ns, 7.172 timesteps/s 43.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 138.24 | 138.24 | 138.24 | 0.0 | 99.14 Neigh | 0.66769 | 0.66769 | 0.66769 | 0.0 | 0.48 Comm | 0.14545 | 0.14545 | 0.14545 | 0.0 | 0.10 Output | 3.2902e-05 | 3.2902e-05 | 3.2902e-05 | 0.0 | 0.00 Modify | 0.33764 | 0.33764 | 0.33764 | 0.0 | 0.24 Other | | 0.0433 | | | 0.03 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 13969 ave 13969 max 13969 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 2.555e+06 ave 2.555e+06 max 2.555e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 2555000 Ave neighs/atom = 638.75 Neighbor list builds = 4 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 253.192713390468, Press = 1.47114582963948 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 16.56 | 16.56 | 16.56 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 14000 -6654.9234 -6654.9234 -6787.687 -6787.687 256.84015 256.84015 228142.73 228142.73 -169.82412 -169.82412 15000 -6657.9777 -6657.9777 -6787.7744 -6787.7744 251.10051 251.10051 227536.71 227536.71 126.0186 126.0186 Loop time of 141.039 on 1 procs for 1000 steps with 4000 atoms Performance: 0.613 ns/day, 39.178 hours/ns, 7.090 timesteps/s 42.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 139.66 | 139.66 | 139.66 | 0.0 | 99.02 Neigh | 0.82705 | 0.82705 | 0.82705 | 0.0 | 0.59 Comm | 0.14607 | 0.14607 | 0.14607 | 0.0 | 0.10 Output | 3.314e-05 | 3.314e-05 | 3.314e-05 | 0.0 | 0.00 Modify | 0.35866 | 0.35866 | 0.35866 | 0.0 | 0.25 Other | | 0.04371 | | | 0.03 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 13969 ave 13969 max 13969 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 2.55856e+06 ave 2.55856e+06 max 2.55856e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 2558562 Ave neighs/atom = 639.64 Neighbor list builds = 5 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 253.05999657379, Press = 1.81611247584844 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 16.56 | 16.56 | 16.56 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 15000 -6657.9777 -6657.9777 -6787.7744 -6787.7744 251.10051 251.10051 227536.71 227536.71 126.0186 126.0186 16000 -6649.2752 -6649.2752 -6783.7751 -6783.7751 260.1992 260.1992 227441.16 227441.16 241.11996 241.11996 Loop time of 137.337 on 1 procs for 1000 steps with 4000 atoms Performance: 0.629 ns/day, 38.149 hours/ns, 7.281 timesteps/s 43.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 135.67 | 135.67 | 135.67 | 0.0 | 98.79 Neigh | 0.98975 | 0.98975 | 0.98975 | 0.0 | 0.72 Comm | 0.1812 | 0.1812 | 0.1812 | 0.0 | 0.13 Output | 3.1948e-05 | 3.1948e-05 | 3.1948e-05 | 0.0 | 0.00 Modify | 0.42811 | 0.42811 | 0.42811 | 0.0 | 0.31 Other | | 0.0635 | | | 0.05 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 13969 ave 13969 max 13969 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 2.54864e+06 ave 2.54864e+06 max 2.54864e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 2548636 Ave neighs/atom = 637.159 Neighbor list builds = 5 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 253.23269323205, Press = 0.600175432958508 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 16.56 | 16.56 | 16.56 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 16000 -6649.2752 -6649.2752 -6783.7751 -6783.7751 260.1992 260.1992 227441.16 227441.16 241.11996 241.11996 17000 -6656.8689 -6656.8689 -6787.2511 -6787.2511 252.23312 252.23312 227741.54 227741.54 29.794722 29.794722 Loop time of 132.276 on 1 procs for 1000 steps with 4000 atoms Performance: 0.653 ns/day, 36.743 hours/ns, 7.560 timesteps/s 45.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 130.92 | 130.92 | 130.92 | 0.0 | 98.97 Neigh | 0.89186 | 0.89186 | 0.89186 | 0.0 | 0.67 Comm | 0.12522 | 0.12522 | 0.12522 | 0.0 | 0.09 Output | 5.5075e-05 | 5.5075e-05 | 5.5075e-05 | 0.0 | 0.00 Modify | 0.31942 | 0.31942 | 0.31942 | 0.0 | 0.24 Other | | 0.02352 | | | 0.02 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 13969 ave 13969 max 13969 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 2.55494e+06 ave 2.55494e+06 max 2.55494e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 2554940 Ave neighs/atom = 638.735 Neighbor list builds = 5 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 253.25071891866, Press = 0.338532281771706 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 16.56 | 16.56 | 16.56 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 17000 -6656.8689 -6656.8689 -6787.2511 -6787.2511 252.23312 252.23312 227741.54 227741.54 29.794722 29.794722 18000 -6656.1357 -6656.1357 -6786.2824 -6786.2824 251.77772 251.77772 227893.41 227893.41 -35.26703 -35.26703 Loop time of 132.635 on 1 procs for 1000 steps with 4000 atoms Performance: 0.651 ns/day, 36.843 hours/ns, 7.539 timesteps/s 45.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 131.32 | 131.32 | 131.32 | 0.0 | 99.01 Neigh | 0.84546 | 0.84546 | 0.84546 | 0.0 | 0.64 Comm | 0.16537 | 0.16537 | 0.16537 | 0.0 | 0.12 Output | 3.0041e-05 | 3.0041e-05 | 3.0041e-05 | 0.0 | 0.00 Modify | 0.27902 | 0.27902 | 0.27902 | 0.0 | 0.21 Other | | 0.02356 | | | 0.02 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 13969 ave 13969 max 13969 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 2.55579e+06 ave 2.55579e+06 max 2.55579e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 2555790 Ave neighs/atom = 638.947 Neighbor list builds = 5 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 253.265173468787, Press = 0.356596408279439 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 16.56 | 16.56 | 16.56 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 18000 -6656.1357 -6656.1357 -6786.2824 -6786.2824 251.77772 251.77772 227893.41 227893.41 -35.26703 -35.26703 19000 -6657.6378 -6657.6378 -6788.0619 -6788.0619 252.3142 252.3142 227969.7 227969.7 -93.524878 -93.524878 Loop time of 132.504 on 1 procs for 1000 steps with 4000 atoms Performance: 0.652 ns/day, 36.807 hours/ns, 7.547 timesteps/s 45.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 131.14 | 131.14 | 131.14 | 0.0 | 98.97 Neigh | 0.84788 | 0.84788 | 0.84788 | 0.0 | 0.64 Comm | 0.12553 | 0.12553 | 0.12553 | 0.0 | 0.09 Output | 3.1948e-05 | 3.1948e-05 | 3.1948e-05 | 0.0 | 0.00 Modify | 0.29958 | 0.29958 | 0.29958 | 0.0 | 0.23 Other | | 0.09359 | | | 0.07 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 13969 ave 13969 max 13969 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 2.55456e+06 ave 2.55456e+06 max 2.55456e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 2554564 Ave neighs/atom = 638.641 Neighbor list builds = 5 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 253.315612814912, Press = 0.413079058738148 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 16.56 | 16.56 | 16.56 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 19000 -6657.6378 -6657.6378 -6788.0619 -6788.0619 252.3142 252.3142 227969.7 227969.7 -93.524878 -93.524878 20000 -6652.491 -6652.491 -6785.7228 -6785.7228 257.74588 257.74588 228192.91 228192.91 -168.22001 -168.22001 Loop time of 132.185 on 1 procs for 1000 steps with 4000 atoms Performance: 0.654 ns/day, 36.718 hours/ns, 7.565 timesteps/s 45.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 130.81 | 130.81 | 130.81 | 0.0 | 98.96 Neigh | 0.71706 | 0.71706 | 0.71706 | 0.0 | 0.54 Comm | 0.16509 | 0.16509 | 0.16509 | 0.0 | 0.12 Output | 3.314e-05 | 3.314e-05 | 3.314e-05 | 0.0 | 0.00 Modify | 0.36066 | 0.36066 | 0.36066 | 0.0 | 0.27 Other | | 0.134 | | | 0.10 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 13969 ave 13969 max 13969 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 2.55243e+06 ave 2.55243e+06 max 2.55243e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 2552426 Ave neighs/atom = 638.106 Neighbor list builds = 4 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 253.350656899917, Press = 0.798618003467766 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 16.56 | 16.56 | 16.56 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 20000 -6652.491 -6652.491 -6785.7228 -6785.7228 257.74588 257.74588 228192.91 228192.91 -168.22001 -168.22001 21000 -6655.8202 -6655.8202 -6788.765 -6788.765 257.19069 257.19069 227591.71 227591.71 102.14812 102.14812 Loop time of 122.106 on 1 procs for 1000 steps with 4000 atoms Performance: 0.708 ns/day, 33.918 hours/ns, 8.190 timesteps/s 49.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 120.83 | 120.83 | 120.83 | 0.0 | 98.96 Neigh | 0.78811 | 0.78811 | 0.78811 | 0.0 | 0.65 Comm | 0.14463 | 0.14463 | 0.14463 | 0.0 | 0.12 Output | 3.1948e-05 | 3.1948e-05 | 3.1948e-05 | 0.0 | 0.00 Modify | 0.29835 | 0.29835 | 0.29835 | 0.0 | 0.24 Other | | 0.0433 | | | 0.04 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 13969 ave 13969 max 13969 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 2.56133e+06 ave 2.56133e+06 max 2.56133e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 2561326 Ave neighs/atom = 640.332 Neighbor list builds = 5 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 253.420025424816, Press = 1.21244974877898 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 16.56 | 16.56 | 16.56 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 21000 -6655.8202 -6655.8202 -6788.765 -6788.765 257.19069 257.19069 227591.71 227591.71 102.14812 102.14812 22000 -6655.5316 -6655.5316 -6787.0582 -6787.0582 254.44714 254.44714 227352.24 227352.24 233.60758 233.60758 Loop time of 110.178 on 1 procs for 1000 steps with 4000 atoms Performance: 0.784 ns/day, 30.605 hours/ns, 9.076 timesteps/s 54.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 109.1 | 109.1 | 109.1 | 0.0 | 99.02 Neigh | 0.69329 | 0.69329 | 0.69329 | 0.0 | 0.63 Comm | 0.10527 | 0.10527 | 0.10527 | 0.0 | 0.10 Output | 3.1948e-05 | 3.1948e-05 | 3.1948e-05 | 0.0 | 0.00 Modify | 0.25902 | 0.25902 | 0.25902 | 0.0 | 0.24 Other | | 0.02359 | | | 0.02 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 13969 ave 13969 max 13969 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 2.5499e+06 ave 2.5499e+06 max 2.5499e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 2549904 Ave neighs/atom = 637.476 Neighbor list builds = 5 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 253.420424106299, Press = 0.229828758885031 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 16.56 | 16.56 | 16.56 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 22000 -6655.5316 -6655.5316 -6787.0582 -6787.0582 254.44714 254.44714 227352.24 227352.24 233.60758 233.60758 23000 -6661.0899 -6661.0899 -6790.0769 -6790.0769 249.53412 249.53412 227784.39 227784.39 -33.950157 -33.950157 Loop time of 110.973 on 1 procs for 1000 steps with 4000 atoms Performance: 0.779 ns/day, 30.826 hours/ns, 9.011 timesteps/s 54.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 109.83 | 109.83 | 109.83 | 0.0 | 98.97 Neigh | 0.52397 | 0.52397 | 0.52397 | 0.0 | 0.47 Comm | 0.14838 | 0.14838 | 0.14838 | 0.0 | 0.13 Output | 3.314e-05 | 3.314e-05 | 3.314e-05 | 0.0 | 0.00 Modify | 0.42937 | 0.42937 | 0.42937 | 0.0 | 0.39 Other | | 0.04388 | | | 0.04 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 13969 ave 13969 max 13969 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 2.55309e+06 ave 2.55309e+06 max 2.55309e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 2553094 Ave neighs/atom = 638.274 Neighbor list builds = 4 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 253.355295963203, Press = -4.87413971643868e-05 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 16.56 | 16.56 | 16.56 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 23000 -6661.0899 -6661.0899 -6790.0769 -6790.0769 249.53412 249.53412 227784.39 227784.39 -33.950157 -33.950157 24000 -6658.0516 -6658.0516 -6787.3348 -6787.3348 250.10726 250.10726 228065.13 228065.13 -145.02954 -145.02954 Loop time of 88.6855 on 1 procs for 1000 steps with 4000 atoms Performance: 0.974 ns/day, 24.635 hours/ns, 11.276 timesteps/s 67.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 87.866 | 87.866 | 87.866 | 0.0 | 99.08 Neigh | 0.45375 | 0.45375 | 0.45375 | 0.0 | 0.51 Comm | 0.10452 | 0.10452 | 0.10452 | 0.0 | 0.12 Output | 3.2902e-05 | 3.2902e-05 | 3.2902e-05 | 0.0 | 0.00 Modify | 0.23823 | 0.23823 | 0.23823 | 0.0 | 0.27 Other | | 0.02338 | | | 0.03 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 13969 ave 13969 max 13969 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 2.55923e+06 ave 2.55923e+06 max 2.55923e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 2559228 Ave neighs/atom = 639.807 Neighbor list builds = 5 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 253.378884006007, Press = 0.4210942507208 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 16.56 | 16.56 | 16.56 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 24000 -6658.0516 -6658.0516 -6787.3348 -6787.3348 250.10726 250.10726 228065.13 228065.13 -145.02954 -145.02954 25000 -6653.9998 -6653.9998 -6785.8982 -6785.8982 255.16625 255.16625 227834.65 227834.65 1.9104273 1.9104273 Loop time of 87.3604 on 1 procs for 1000 steps with 4000 atoms Performance: 0.989 ns/day, 24.267 hours/ns, 11.447 timesteps/s 68.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 86.536 | 86.536 | 86.536 | 0.0 | 99.06 Neigh | 0.53811 | 0.53811 | 0.53811 | 0.0 | 0.62 Comm | 0.084366 | 0.084366 | 0.084366 | 0.0 | 0.10 Output | 3.2187e-05 | 3.2187e-05 | 3.2187e-05 | 0.0 | 0.00 Modify | 0.17819 | 0.17819 | 0.17819 | 0.0 | 0.20 Other | | 0.0235 | | | 0.03 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 13969 ave 13969 max 13969 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 2.5585e+06 ave 2.5585e+06 max 2.5585e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 2558496 Ave neighs/atom = 639.624 Neighbor list builds = 5 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 253.35782718813, Press = 0.684472918120692 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 16.56 | 16.56 | 16.56 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 25000 -6653.9998 -6653.9998 -6785.8982 -6785.8982 255.16625 255.16625 227834.65 227834.65 1.9104273 1.9104273 26000 -6656.623 -6656.623 -6788.353 -6788.353 254.84061 254.84061 227598.41 227598.41 92.754305 92.754305 Loop time of 84.1927 on 1 procs for 1000 steps with 4000 atoms Performance: 1.026 ns/day, 23.387 hours/ns, 11.878 timesteps/s 71.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 83.16 | 83.16 | 83.16 | 0.0 | 98.77 Neigh | 0.60827 | 0.60827 | 0.60827 | 0.0 | 0.72 Comm | 0.10549 | 0.10549 | 0.10549 | 0.0 | 0.13 Output | 3.2902e-05 | 3.2902e-05 | 3.2902e-05 | 0.0 | 0.00 Modify | 0.22883 | 0.22883 | 0.22883 | 0.0 | 0.27 Other | | 0.08976 | | | 0.11 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 13969 ave 13969 max 13969 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 2.55385e+06 ave 2.55385e+06 max 2.55385e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 2553852 Ave neighs/atom = 638.463 Neighbor list builds = 5 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 253.36121870929, Press = 0.435783548533711 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 16.56 | 16.56 | 16.56 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 26000 -6656.623 -6656.623 -6788.353 -6788.353 254.84061 254.84061 227598.41 227598.41 92.754305 92.754305 27000 -6657.8941 -6657.8941 -6787.7597 -6787.7597 251.23381 251.23381 227502.3 227502.3 140.53202 140.53202 Loop time of 80.387 on 1 procs for 1000 steps with 4000 atoms Performance: 1.075 ns/day, 22.330 hours/ns, 12.440 timesteps/s 74.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 79.576 | 79.576 | 79.576 | 0.0 | 98.99 Neigh | 0.38118 | 0.38118 | 0.38118 | 0.0 | 0.47 Comm | 0.12453 | 0.12453 | 0.12453 | 0.0 | 0.15 Output | 2.5988e-05 | 2.5988e-05 | 2.5988e-05 | 0.0 | 0.00 Modify | 0.28134 | 0.28134 | 0.28134 | 0.0 | 0.35 Other | | 0.02378 | | | 0.03 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 13969 ave 13969 max 13969 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 2.55714e+06 ave 2.55714e+06 max 2.55714e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 2557140 Ave neighs/atom = 639.285 Neighbor list builds = 4 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" jump SELF break # Write final averaged volume to file if temperature and volume have converged; otherwise wirte a # flag to indicate non-convergence. variable myStep equal step if "${myStep} < 2000000" then "print '${V}' file output/vol_T253.15.out" else "print 'not_converged' file output/vol_T253.15.out" print '${V}' file output/vol_T253.15.out 227794.300253878 print "LAMMPS calculation completed" LAMMPS calculation completed quit 0