# periodic boundary conditions along all three dimensions boundary p p p # Set neighbor skin variable neigh_skin equal 2.0*${_u_distance} variable neigh_skin equal 2.0*1 neighbor ${neigh_skin} bin neighbor 2 bin # create a supercell with cubic lattice (fcc, bcc, sc, or diamond) # using 10*10*10 conventional (orthogonal) unit cells variable latticeconst_converted equal 5.7913857132196505*${_u_distance} variable latticeconst_converted equal 5.7913857132196505*1 lattice bcc ${latticeconst_converted} lattice bcc 5.79138571321965 Lattice spacing in x,y,z = 5.79139 5.79139 5.79139 region simbox block 0 10 0 10 0 10 units lattice create_box 1 simbox Created orthogonal box = (0 0 0) to (57.9139 57.9139 57.9139) 1 by 1 by 1 MPI processor grid create_atoms 1 box Created 2000 atoms create_atoms CPU = 0.000495911 secs variable mass_converted equal 85.4678*${_u_mass} variable mass_converted equal 85.4678*1 kim_interactions Rb #=== BEGIN kim_interactions ================================== pair_style kim Morse_Shifted_GirifalcoWeizer_1959LowCutoff_Rb__MO_754498969542_004 pair_coeff * * Rb #=== END kim_interactions ==================================== mass 1 ${mass_converted} mass 1 85.4678 # initial volume variable v equal vol # assign formula variable V0 equal ${v} # evaluate initial value variable V0 equal 194243.936722195 variable V0_metal equal ${V0}/(${_u_distance}*${_u_distance}*${_u_distance}) variable V0_metal equal 194243.936722195/(${_u_distance}*${_u_distance}*${_u_distance}) variable V0_metal equal 194243.936722195/(1*${_u_distance}*${_u_distance}) variable V0_metal equal 194243.936722195/(1*1*${_u_distance}) variable V0_metal equal 194243.936722195/(1*1*1) variable V0_metal_times1000 equal ${V0_metal}*1000 variable V0_metal_times1000 equal 194243.936722195*1000 print "Initial system volume: ${V0_metal} Angstroms^3" Initial system volume: 194243.936722195 Angstroms^3 # set the time step to 0.001 picoseconds variable timestep_converted equal 0.001*${_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 = 21.5283 ghost atom cutoff = 21.5283 binsize = 10.7642, bins = 6 6 6 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 21.5283 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Per MPI rank memory allocation (min/avg/max) = 6.659 | 6.659 | 6.659 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 0 -1492.8095 -1492.8095 -1563.389 -1563.389 273.15 273.15 194243.94 194243.94 388.10548 388.10548 1000 -1401.3396 -1401.3396 -1473.8791 -1473.8791 280.73536 280.73536 208202.66 208202.66 -39.964358 -39.964358 Loop time of 39.7394 on 1 procs for 1000 steps with 2000 atoms Performance: 2.174 ns/day, 11.039 hours/ns, 25.164 timesteps/s 74.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 39.159 | 39.159 | 39.159 | 0.0 | 98.54 Neigh | 0.32567 | 0.32567 | 0.32567 | 0.0 | 0.82 Comm | 0.077145 | 0.077145 | 0.077145 | 0.0 | 0.19 Output | 4.7207e-05 | 4.7207e-05 | 4.7207e-05 | 0.0 | 0.00 Modify | 0.1598 | 0.1598 | 0.1598 | 0.0 | 0.40 Other | | 0.01782 | | | 0.04 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8623 ave 8623 max 8623 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: 790546 ave 790546 max 790546 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 790546 Ave neighs/atom = 395.273 Neighbor list builds = 7 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 0, Press = 0 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 6.664 | 6.664 | 6.664 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 1000 -1401.3396 -1401.3396 -1473.8791 -1473.8791 280.73536 280.73536 208202.66 208202.66 -39.964358 -39.964358 2000 -1415.2538 -1415.2538 -1487.4476 -1487.4476 279.39756 279.39756 206908.2 206908.2 -33.525201 -33.525201 Loop time of 38.8115 on 1 procs for 1000 steps with 2000 atoms Performance: 2.226 ns/day, 10.781 hours/ns, 25.766 timesteps/s 75.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 38.204 | 38.204 | 38.204 | 0.0 | 98.44 Neigh | 0.31533 | 0.31533 | 0.31533 | 0.0 | 0.81 Comm | 0.099861 | 0.099861 | 0.099861 | 0.0 | 0.26 Output | 3.6001e-05 | 3.6001e-05 | 3.6001e-05 | 0.0 | 0.00 Modify | 0.15872 | 0.15872 | 0.15872 | 0.0 | 0.41 Other | | 0.03309 | | | 0.09 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8596 ave 8596 max 8596 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 796092 ave 796092 max 796092 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 796092 Ave neighs/atom = 398.046 Neighbor list builds = 7 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 0, Press = 0 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 6.664 | 6.664 | 6.664 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 2000 -1415.2538 -1415.2538 -1487.4476 -1487.4476 279.39756 279.39756 206908.2 206908.2 -33.525201 -33.525201 3000 -1416.3869 -1416.3869 -1485.0492 -1485.0492 265.73032 265.73032 206747.64 206747.64 -18.877316 -18.877316 Loop time of 48.6897 on 1 procs for 1000 steps with 2000 atoms Performance: 1.775 ns/day, 13.525 hours/ns, 20.538 timesteps/s 59.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 47.979 | 47.979 | 47.979 | 0.0 | 98.54 Neigh | 0.43252 | 0.43252 | 0.43252 | 0.0 | 0.89 Comm | 0.11207 | 0.11207 | 0.11207 | 0.0 | 0.23 Output | 4.1962e-05 | 4.1962e-05 | 4.1962e-05 | 0.0 | 0.00 Modify | 0.14794 | 0.14794 | 0.14794 | 0.0 | 0.30 Other | | 0.01785 | | | 0.04 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8651 ave 8651 max 8651 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 797278 ave 797278 max 797278 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 797278 Ave neighs/atom = 398.639 Neighbor list builds = 7 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 0, Press = 0 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 6.664 | 6.664 | 6.664 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 3000 -1416.3869 -1416.3869 -1485.0492 -1485.0492 265.73032 265.73032 206747.64 206747.64 -18.877316 -18.877316 4000 -1414.9429 -1414.9429 -1483.8963 -1483.8963 266.85675 266.85675 205960.25 205960.25 45.629829 45.629829 Loop time of 42.6488 on 1 procs for 1000 steps with 2000 atoms Performance: 2.026 ns/day, 11.847 hours/ns, 23.447 timesteps/s 67.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 41.938 | 41.938 | 41.938 | 0.0 | 98.33 Neigh | 0.35021 | 0.35021 | 0.35021 | 0.0 | 0.82 Comm | 0.1433 | 0.1433 | 0.1433 | 0.0 | 0.34 Output | 4.4107e-05 | 4.4107e-05 | 4.4107e-05 | 0.0 | 0.00 Modify | 0.19905 | 0.19905 | 0.19905 | 0.0 | 0.47 Other | | 0.01773 | | | 0.04 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8613 ave 8613 max 8613 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 796084 ave 796084 max 796084 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 796084 Ave neighs/atom = 398.042 Neighbor list builds = 6 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 0, Press = 0 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 6.664 | 6.664 | 6.664 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 4000 -1414.9429 -1414.9429 -1483.8963 -1483.8963 266.85675 266.85675 205960.25 205960.25 45.629829 45.629829 5000 -1415.6857 -1415.6857 -1486.3728 -1486.3728 273.5666 273.5666 206728.24 206728.24 -22.493472 -22.493472 Loop time of 37.5301 on 1 procs for 1000 steps with 2000 atoms Performance: 2.302 ns/day, 10.425 hours/ns, 26.645 timesteps/s 76.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 37.014 | 37.014 | 37.014 | 0.0 | 98.62 Neigh | 0.21318 | 0.21318 | 0.21318 | 0.0 | 0.57 Comm | 0.10928 | 0.10928 | 0.10928 | 0.0 | 0.29 Output | 3.0041e-05 | 3.0041e-05 | 3.0041e-05 | 0.0 | 0.00 Modify | 0.17565 | 0.17565 | 0.17565 | 0.0 | 0.47 Other | | 0.01838 | | | 0.05 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8627 ave 8627 max 8627 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 795182 ave 795182 max 795182 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 795182 Ave neighs/atom = 397.591 Neighbor list builds = 6 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 269.166629517021, Press = -41.6080962955898 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 6.664 | 6.664 | 6.664 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 5000 -1415.6857 -1415.6857 -1486.3728 -1486.3728 273.5666 273.5666 206728.24 206728.24 -22.493472 -22.493472 6000 -1412.8386 -1412.8386 -1484.8871 -1484.8871 278.83487 278.83487 206772.48 206772.48 -9.5609868 -9.5609868 Loop time of 38.1216 on 1 procs for 1000 steps with 2000 atoms Performance: 2.266 ns/day, 10.589 hours/ns, 26.232 timesteps/s 76.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 37.545 | 37.545 | 37.545 | 0.0 | 98.49 Neigh | 0.31879 | 0.31879 | 0.31879 | 0.0 | 0.84 Comm | 0.09946 | 0.09946 | 0.09946 | 0.0 | 0.26 Output | 3.0994e-05 | 3.0994e-05 | 3.0994e-05 | 0.0 | 0.00 Modify | 0.13948 | 0.13948 | 0.13948 | 0.0 | 0.37 Other | | 0.01867 | | | 0.05 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8652 ave 8652 max 8652 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 796162 ave 796162 max 796162 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 796162 Ave neighs/atom = 398.081 Neighbor list builds = 7 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 272.646733647571, Press = -4.29717536792385 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 6.664 | 6.664 | 6.664 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 6000 -1412.8386 -1412.8386 -1484.8871 -1484.8871 278.83487 278.83487 206772.48 206772.48 -9.5609868 -9.5609868 7000 -1416.134 -1416.134 -1485.9997 -1485.9997 270.38738 270.38738 206642.65 206642.65 -20.515161 -20.515161 Loop time of 40.0659 on 1 procs for 1000 steps with 2000 atoms Performance: 2.156 ns/day, 11.129 hours/ns, 24.959 timesteps/s 72.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 39.393 | 39.393 | 39.393 | 0.0 | 98.32 Neigh | 0.36843 | 0.36843 | 0.36843 | 0.0 | 0.92 Comm | 0.10903 | 0.10903 | 0.10903 | 0.0 | 0.27 Output | 3.8862e-05 | 3.8862e-05 | 3.8862e-05 | 0.0 | 0.00 Modify | 0.17719 | 0.17719 | 0.17719 | 0.0 | 0.44 Other | | 0.01792 | | | 0.04 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8684 ave 8684 max 8684 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 795054 ave 795054 max 795054 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 795054 Ave neighs/atom = 397.527 Neighbor list builds = 7 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 272.625552232654, Press = -2.1644858499154 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 6.664 | 6.664 | 6.664 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 7000 -1416.134 -1416.134 -1485.9997 -1485.9997 270.38738 270.38738 206642.65 206642.65 -20.515161 -20.515161 8000 -1413.8138 -1413.8138 -1484.6869 -1484.6869 274.28654 274.28654 207666.85 207666.85 -86.028616 -86.028616 Loop time of 42.2165 on 1 procs for 1000 steps with 2000 atoms Performance: 2.047 ns/day, 11.727 hours/ns, 23.687 timesteps/s 68.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 41.625 | 41.625 | 41.625 | 0.0 | 98.60 Neigh | 0.29001 | 0.29001 | 0.29001 | 0.0 | 0.69 Comm | 0.074085 | 0.074085 | 0.074085 | 0.0 | 0.18 Output | 3.0041e-05 | 3.0041e-05 | 3.0041e-05 | 0.0 | 0.00 Modify | 0.19671 | 0.19671 | 0.19671 | 0.0 | 0.47 Other | | 0.03085 | | | 0.07 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8664 ave 8664 max 8664 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 793854 ave 793854 max 793854 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 793854 Ave neighs/atom = 396.927 Neighbor list builds = 7 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 273.157628476131, Press = 0.676550114950007 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 6.664 | 6.664 | 6.664 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 8000 -1413.8138 -1413.8138 -1484.6869 -1484.6869 274.28654 274.28654 207666.85 207666.85 -86.028616 -86.028616 9000 -1411.1677 -1411.1677 -1482.9461 -1482.9461 277.78975 277.78975 206891.05 206891.05 -8.1561044 -8.1561044 Loop time of 40.3124 on 1 procs for 1000 steps with 2000 atoms Performance: 2.143 ns/day, 11.198 hours/ns, 24.806 timesteps/s 70.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 39.675 | 39.675 | 39.675 | 0.0 | 98.42 Neigh | 0.28858 | 0.28858 | 0.28858 | 0.0 | 0.72 Comm | 0.11367 | 0.11367 | 0.11367 | 0.0 | 0.28 Output | 3.6001e-05 | 3.6001e-05 | 3.6001e-05 | 0.0 | 0.00 Modify | 0.2047 | 0.2047 | 0.2047 | 0.0 | 0.51 Other | | 0.03035 | | | 0.08 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8663 ave 8663 max 8663 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 798602 ave 798602 max 798602 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 798602 Ave neighs/atom = 399.301 Neighbor list builds = 7 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 273.494974632538, Press = 2.53977879258688 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 6.664 | 6.664 | 6.664 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 9000 -1411.1677 -1411.1677 -1482.9461 -1482.9461 277.78975 277.78975 206891.05 206891.05 -8.1561044 -8.1561044 10000 -1415.779 -1415.779 -1486.5527 -1486.5527 273.90143 273.90143 205943.21 205943.21 32.416976 32.416976 Loop time of 38.5339 on 1 procs for 1000 steps with 2000 atoms Performance: 2.242 ns/day, 10.704 hours/ns, 25.951 timesteps/s 75.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 37.989 | 37.989 | 37.989 | 0.0 | 98.59 Neigh | 0.28911 | 0.28911 | 0.28911 | 0.0 | 0.75 Comm | 0.10059 | 0.10059 | 0.10059 | 0.0 | 0.26 Output | 6.9141e-05 | 6.9141e-05 | 6.9141e-05 | 0.0 | 0.00 Modify | 0.13765 | 0.13765 | 0.13765 | 0.0 | 0.36 Other | | 0.01773 | | | 0.05 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8658 ave 8658 max 8658 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 798008 ave 798008 max 798008 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 798008 Ave neighs/atom = 399.004 Neighbor list builds = 7 Dangerous builds = 0 if "${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 206435.015048081 print "LAMMPS calculation completed" LAMMPS calculation completed quit 0