# Variables that can be adjusted by kim-lammps-preprocessor to switch unit sets for # Simulator Models variable _u_distance equal 1.0 variable _u_energy equal 1.0 variable _u_mass equal 1.0 variable _u_time equal 1.0 variable _u_pressure equal 1.0 variable _u_temperature equal 1.0 # This line may be swapped out by kim-lammps-preprocessor if running against a Simulator # Model whose atom_style is not 'atomic' atom_style atomic # periodic boundary conditions along all three dimensions boundary p p p # Set neighbor skin variable neigh_skin equal 2.0*${_u_distance} variable neigh_skin equal 2.0*1 neighbor ${neigh_skin} bin neighbor 2 bin # create a supercell with cubic lattice (fcc, bcc, sc, or diamond) # using 10*10*10 conventional (orthogonal) unit cells variable latticeconst_converted equal 5.7913857132196505*${_u_distance} variable latticeconst_converted equal 5.7913857132196505*1 lattice bcc ${latticeconst_converted} lattice bcc 5.79138571321965 Lattice spacing in x,y,z = 5.79139 5.79139 5.79139 region simbox block 0 10 0 10 0 10 units lattice create_box 1 simbox Created orthogonal box = (0 0 0) to (57.9139 57.9139 57.9139) 1 by 1 by 1 MPI processor grid create_atoms 1 box Created 2000 atoms create_atoms CPU = 0.000222921 secs variable mass_converted equal 85.4678*${_u_mass} variable mass_converted equal 85.4678*1 # specify which KIM Model to use pair_style kim Morse_Shifted_GirifalcoWeizer_1959LowCutoff_Rb__MO_754498969542_003 WARNING: KIM Model does not provide `partialParticleVirial'; virial per atom will be zero (src/KIM/pair_kim.cpp:1089) pair_coeff * * Rb 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) = 6.658 | 6.658 | 6.658 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 44.7918 on 1 procs for 1000 steps with 2000 atoms Performance: 1.929 ns/day, 12.442 hours/ns, 22.326 timesteps/s 44.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 44.136 | 44.136 | 44.136 | 0.0 | 98.54 Neigh | 0.28488 | 0.28488 | 0.28488 | 0.0 | 0.64 Comm | 0.13148 | 0.13148 | 0.13148 | 0.0 | 0.29 Output | 5.1022e-05 | 5.1022e-05 | 5.1022e-05 | 0.0 | 0.00 Modify | 0.22453 | 0.22453 | 0.22453 | 0.0 | 0.50 Other | | 0.01477 | | | 0.03 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 = ${P}" flag: Temp = 0, Press = 0 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 6.662 | 6.662 | 6.662 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 1000 -1401.3396 -1401.3396 -1473.8791 -1473.8791 280.73536 280.73536 208202.66 208202.66 -39.964358 -39.964358 2000 -1415.2538 -1415.2538 -1487.4476 -1487.4476 279.39756 279.39756 206908.2 206908.2 -33.525201 -33.525201 Loop time of 43.3444 on 1 procs for 1000 steps with 2000 atoms Performance: 1.993 ns/day, 12.040 hours/ns, 23.071 timesteps/s 44.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 42.761 | 42.761 | 42.761 | 0.0 | 98.65 Neigh | 0.32585 | 0.32585 | 0.32585 | 0.0 | 0.75 Comm | 0.09025 | 0.09025 | 0.09025 | 0.0 | 0.21 Output | 3.9816e-05 | 3.9816e-05 | 3.9816e-05 | 0.0 | 0.00 Modify | 0.15447 | 0.15447 | 0.15447 | 0.0 | 0.36 Other | | 0.0132 | | | 0.03 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8596 ave 8596 max 8596 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 796092 ave 796092 max 796092 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 796092 Ave neighs/atom = 398.046 Neighbor list builds = 7 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 0, Press = 0 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 6.662 | 6.662 | 6.662 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 2000 -1415.2538 -1415.2538 -1487.4476 -1487.4476 279.39756 279.39756 206908.2 206908.2 -33.525201 -33.525201 3000 -1416.3869 -1416.3869 -1485.0492 -1485.0492 265.73032 265.73032 206747.64 206747.64 -18.877316 -18.877316 Loop time of 43.1008 on 1 procs for 1000 steps with 2000 atoms Performance: 2.005 ns/day, 11.972 hours/ns, 23.201 timesteps/s 45.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 42.512 | 42.512 | 42.512 | 0.0 | 98.63 Neigh | 0.32041 | 0.32041 | 0.32041 | 0.0 | 0.74 Comm | 0.050378 | 0.050378 | 0.050378 | 0.0 | 0.12 Output | 3.7909e-05 | 3.7909e-05 | 3.7909e-05 | 0.0 | 0.00 Modify | 0.18488 | 0.18488 | 0.18488 | 0.0 | 0.43 Other | | 0.03352 | | | 0.08 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8651 ave 8651 max 8651 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 797278 ave 797278 max 797278 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 797278 Ave neighs/atom = 398.639 Neighbor list builds = 7 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 0, Press = 0 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 6.662 | 6.662 | 6.662 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 3000 -1416.3869 -1416.3869 -1485.0492 -1485.0492 265.73032 265.73032 206747.64 206747.64 -18.877316 -18.877316 4000 -1414.9429 -1414.9429 -1483.8963 -1483.8963 266.85675 266.85675 205960.25 205960.25 45.629829 45.629829 Loop time of 44.0115 on 1 procs for 1000 steps with 2000 atoms Performance: 1.963 ns/day, 12.225 hours/ns, 22.721 timesteps/s 44.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 43.375 | 43.375 | 43.375 | 0.0 | 98.55 Neigh | 0.33847 | 0.33847 | 0.33847 | 0.0 | 0.77 Comm | 0.10009 | 0.10009 | 0.10009 | 0.0 | 0.23 Output | 3.7909e-05 | 3.7909e-05 | 3.7909e-05 | 0.0 | 0.00 Modify | 0.18406 | 0.18406 | 0.18406 | 0.0 | 0.42 Other | | 0.01351 | | | 0.03 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8613 ave 8613 max 8613 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 796084 ave 796084 max 796084 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 796084 Ave neighs/atom = 398.042 Neighbor list builds = 6 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 0, Press = 0 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 6.662 | 6.662 | 6.662 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 4000 -1414.9429 -1414.9429 -1483.8963 -1483.8963 266.85675 266.85675 205960.25 205960.25 45.629829 45.629829 5000 -1415.6857 -1415.6857 -1486.3728 -1486.3728 273.5666 273.5666 206728.24 206728.24 -22.493472 -22.493472 Loop time of 43.2197 on 1 procs for 1000 steps with 2000 atoms Performance: 1.999 ns/day, 12.005 hours/ns, 23.138 timesteps/s 44.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 42.613 | 42.613 | 42.613 | 0.0 | 98.60 Neigh | 0.3077 | 0.3077 | 0.3077 | 0.0 | 0.71 Comm | 0.070006 | 0.070006 | 0.070006 | 0.0 | 0.16 Output | 2.8133e-05 | 2.8133e-05 | 2.8133e-05 | 0.0 | 0.00 Modify | 0.21519 | 0.21519 | 0.21519 | 0.0 | 0.50 Other | | 0.01363 | | | 0.03 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8627 ave 8627 max 8627 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 795182 ave 795182 max 795182 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 795182 Ave neighs/atom = 397.591 Neighbor list builds = 6 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 269.166629517021, Press = -41.6080962955898 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 6.662 | 6.662 | 6.662 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 5000 -1415.6857 -1415.6857 -1486.3728 -1486.3728 273.5666 273.5666 206728.24 206728.24 -22.493472 -22.493472 6000 -1412.8386 -1412.8386 -1484.8871 -1484.8871 278.83487 278.83487 206772.48 206772.48 -9.5609868 -9.5609868 Loop time of 41.7667 on 1 procs for 1000 steps with 2000 atoms Performance: 2.069 ns/day, 11.602 hours/ns, 23.943 timesteps/s 46.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 41.098 | 41.098 | 41.098 | 0.0 | 98.40 Neigh | 0.33698 | 0.33698 | 0.33698 | 0.0 | 0.81 Comm | 0.13056 | 0.13056 | 0.13056 | 0.0 | 0.31 Output | 2.7895e-05 | 2.7895e-05 | 2.7895e-05 | 0.0 | 0.00 Modify | 0.18748 | 0.18748 | 0.18748 | 0.0 | 0.45 Other | | 0.01349 | | | 0.03 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8652 ave 8652 max 8652 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 796162 ave 796162 max 796162 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 796162 Ave neighs/atom = 398.081 Neighbor list builds = 7 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 272.646733647571, Press = -4.29717536792385 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 6.662 | 6.662 | 6.662 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 6000 -1412.8386 -1412.8386 -1484.8871 -1484.8871 278.83487 278.83487 206772.48 206772.48 -9.5609868 -9.5609868 7000 -1416.134 -1416.134 -1485.9997 -1485.9997 270.38738 270.38738 206642.65 206642.65 -20.515161 -20.515161 Loop time of 43.1625 on 1 procs for 1000 steps with 2000 atoms Performance: 2.002 ns/day, 11.990 hours/ns, 23.168 timesteps/s 45.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 42.505 | 42.505 | 42.505 | 0.0 | 98.48 Neigh | 0.37502 | 0.37502 | 0.37502 | 0.0 | 0.87 Comm | 0.070251 | 0.070251 | 0.070251 | 0.0 | 0.16 Output | 2.7895e-05 | 2.7895e-05 | 2.7895e-05 | 0.0 | 0.00 Modify | 0.19825 | 0.19825 | 0.19825 | 0.0 | 0.46 Other | | 0.01372 | | | 0.03 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8684 ave 8684 max 8684 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 795054 ave 795054 max 795054 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 795054 Ave neighs/atom = 397.527 Neighbor list builds = 7 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 272.625552232654, Press = -2.1644858499154 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 6.662 | 6.662 | 6.662 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 7000 -1416.134 -1416.134 -1485.9997 -1485.9997 270.38738 270.38738 206642.65 206642.65 -20.515161 -20.515161 8000 -1413.8138 -1413.8138 -1484.6869 -1484.6869 274.28654 274.28654 207666.85 207666.85 -86.028616 -86.028616 Loop time of 41.0356 on 1 procs for 1000 steps with 2000 atoms Performance: 2.105 ns/day, 11.399 hours/ns, 24.369 timesteps/s 47.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 40.541 | 40.541 | 40.541 | 0.0 | 98.79 Neigh | 0.28201 | 0.28201 | 0.28201 | 0.0 | 0.69 Comm | 0.070864 | 0.070864 | 0.070864 | 0.0 | 0.17 Output | 2.6941e-05 | 2.6941e-05 | 2.6941e-05 | 0.0 | 0.00 Modify | 0.12806 | 0.12806 | 0.12806 | 0.0 | 0.31 Other | | 0.01356 | | | 0.03 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8664 ave 8664 max 8664 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 793854 ave 793854 max 793854 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 793854 Ave neighs/atom = 396.927 Neighbor list builds = 7 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 273.157628476131, Press = 0.676550114950007 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 6.662 | 6.662 | 6.662 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 8000 -1413.8138 -1413.8138 -1484.6869 -1484.6869 274.28654 274.28654 207666.85 207666.85 -86.028616 -86.028616 9000 -1411.1677 -1411.1677 -1482.9461 -1482.9461 277.78975 277.78975 206891.05 206891.05 -8.1561044 -8.1561044 Loop time of 43.8692 on 1 procs for 1000 steps with 2000 atoms Performance: 1.969 ns/day, 12.186 hours/ns, 22.795 timesteps/s 44.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 43.246 | 43.246 | 43.246 | 0.0 | 98.58 Neigh | 0.29064 | 0.29064 | 0.29064 | 0.0 | 0.66 Comm | 0.11084 | 0.11084 | 0.11084 | 0.0 | 0.25 Output | 2.8133e-05 | 2.8133e-05 | 2.8133e-05 | 0.0 | 0.00 Modify | 0.18852 | 0.18852 | 0.18852 | 0.0 | 0.43 Other | | 0.03356 | | | 0.08 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8663 ave 8663 max 8663 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 798602 ave 798602 max 798602 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 798602 Ave neighs/atom = 399.301 Neighbor list builds = 7 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 273.494974632538, Press = 2.53977879258688 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 6.662 | 6.662 | 6.662 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 9000 -1411.1677 -1411.1677 -1482.9461 -1482.9461 277.78975 277.78975 206891.05 206891.05 -8.1561044 -8.1561044 10000 -1415.779 -1415.779 -1486.5527 -1486.5527 273.90143 273.90143 205943.21 205943.21 32.416976 32.416976 Loop time of 44.4414 on 1 procs for 1000 steps with 2000 atoms Performance: 1.944 ns/day, 12.345 hours/ns, 22.502 timesteps/s 44.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 43.781 | 43.781 | 43.781 | 0.0 | 98.52 Neigh | 0.27294 | 0.27294 | 0.27294 | 0.0 | 0.61 Comm | 0.15494 | 0.15494 | 0.15494 | 0.0 | 0.35 Output | 2.1935e-05 | 2.1935e-05 | 2.1935e-05 | 0.0 | 0.00 Modify | 0.19851 | 0.19851 | 0.19851 | 0.0 | 0.45 Other | | 0.0335 | | | 0.08 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8658 ave 8658 max 8658 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 798008 ave 798008 max 798008 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 798008 Ave neighs/atom = 399.004 Neighbor list builds = 7 Dangerous builds = 0 if "${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