# Variables that can be adjusted by kim-lammps-preprocessor to switch unit sets for # Simulator Models variable _u_distance equal 1.0 variable _u_energy equal 1.0 variable _u_mass equal 1.0 variable _u_time equal 1.0 variable _u_pressure equal 1.0 variable _u_temperature equal 1.0 # This line may be swapped out by kim-lammps-preprocessor if running against a Simulator # Model whose atom_style is not 'atomic' atom_style atomic # periodic boundary conditions along all three dimensions boundary p p p # Set neighbor skin variable neigh_skin equal 2.0*${_u_distance} variable neigh_skin equal 2.0*1 neighbor ${neigh_skin} bin neighbor 2 bin # create a supercell with cubic lattice (fcc, bcc, sc, or diamond) # using 10*10*10 conventional (orthogonal) unit cells variable latticeconst_converted equal 2.8755435347557072*${_u_distance} variable latticeconst_converted equal 2.8755435347557072*1 lattice bcc ${latticeconst_converted} lattice bcc 2.87554353475571 Lattice spacing in x,y,z = 2.87554 2.87554 2.87554 region simbox block 0 10 0 10 0 10 units lattice create_box 1 simbox Created orthogonal box = (0 0 0) to (28.7554 28.7554 28.7554) 1 by 1 by 1 MPI processor grid create_atoms 1 box Created 2000 atoms create_atoms CPU = 0.000300169 secs variable mass_converted equal 51.9961*${_u_mass} variable mass_converted equal 51.9961*1 # specify which KIM Model to use pair_style kim Morse_Shifted_GirifalcoWeizer_1959HighCutoff_Cr__MO_859700307573_002 WARNING: KIM Model does not provide `partialParticleVirial'; virial per atom will be zero (src/KIM/pair_kim.cpp:1089) pair_coeff * * Cr mass 1 ${mass_converted} mass 1 51.9961 # initial volume variable v equal vol # assign formula variable V0 equal ${v} # evaluate initial value variable V0 equal 23777.1523866401 variable V0_metal equal ${V0}/(${_u_distance}*${_u_distance}*${_u_distance}) variable V0_metal equal 23777.1523866401/(${_u_distance}*${_u_distance}*${_u_distance}) variable V0_metal equal 23777.1523866401/(1*${_u_distance}*${_u_distance}) variable V0_metal equal 23777.1523866401/(1*1*${_u_distance}) variable V0_metal equal 23777.1523866401/(1*1*1) variable V0_metal_times1000 equal ${V0_metal}*1000 variable V0_metal_times1000 equal 23777.1523866401*1000 print "Initial system volume: ${V0_metal} Angstroms^3" Initial system volume: 23777.1523866401 Angstroms^3 # set the time step to 0.001 picoseconds variable timestep_converted equal 0.001*${_u_time} variable timestep_converted equal 0.001*1 timestep ${timestep_converted} timestep 0.001 variable temp_converted equal 253.15*${_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 = 11.0535 ghost atom cutoff = 11.0535 binsize = 5.52675, bins = 6 6 6 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 11.0535 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Per MPI rank memory allocation (min/avg/max) = 7.421 | 7.421 | 7.421 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 0 -7683.4562 -7683.4562 -7748.8679 -7748.8679 253.15 253.15 23777.152 23777.152 2938.4706 2938.4706 1000 -7618.6715 -7618.6715 -7680.6706 -7680.6706 239.9428 239.9428 23905.263 23905.263 4034.9808 4034.9808 Loop time of 30.651 on 1 procs for 1000 steps with 2000 atoms Performance: 2.819 ns/day, 8.514 hours/ns, 32.625 timesteps/s 59.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 30.348 | 30.348 | 30.348 | 0.0 | 99.01 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.12912 | 0.12912 | 0.12912 | 0.0 | 0.42 Output | 3.8147e-05 | 3.8147e-05 | 3.8147e-05 | 0.0 | 0.00 Modify | 0.13976 | 0.13976 | 0.13976 | 0.0 | 0.46 Other | | 0.03364 | | | 0.11 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8745 ave 8745 max 8745 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 1.06e+06 ave 1.06e+06 max 1.06e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1060000 Ave neighs/atom = 530 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 0, Press = 0 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 7.425 | 7.425 | 7.425 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 1000 -7618.6715 -7618.6715 -7680.6706 -7680.6706 239.9428 239.9428 23905.263 23905.263 4034.9808 4034.9808 2000 -7615.4777 -7615.4777 -7682.6775 -7682.6775 260.07018 260.07018 23943.633 23943.633 679.09827 679.09827 Loop time of 30.2662 on 1 procs for 1000 steps with 2000 atoms Performance: 2.855 ns/day, 8.407 hours/ns, 33.040 timesteps/s 58.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 29.964 | 29.964 | 29.964 | 0.0 | 99.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.1096 | 0.1096 | 0.1096 | 0.0 | 0.36 Output | 4.9829e-05 | 4.9829e-05 | 4.9829e-05 | 0.0 | 0.00 Modify | 0.15934 | 0.15934 | 0.15934 | 0.0 | 0.53 Other | | 0.03362 | | | 0.11 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8745 ave 8745 max 8745 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 981810 ave 981810 max 981810 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 981810 Ave neighs/atom = 490.905 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 0, Press = 0 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 7.425 | 7.425 | 7.425 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 2000 -7615.4777 -7615.4777 -7682.6775 -7682.6775 260.07018 260.07018 23943.633 23943.633 679.09827 679.09827 3000 -7620.0149 -7620.0149 -7684.3142 -7684.3142 248.84476 248.84476 23956.218 23956.218 -719.97853 -719.97853 Loop time of 32.7389 on 1 procs for 1000 steps with 2000 atoms Performance: 2.639 ns/day, 9.094 hours/ns, 30.545 timesteps/s 54.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 32.497 | 32.497 | 32.497 | 0.0 | 99.26 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.10968 | 0.10968 | 0.10968 | 0.0 | 0.34 Output | 3.0994e-05 | 3.0994e-05 | 3.0994e-05 | 0.0 | 0.00 Modify | 0.11861 | 0.11861 | 0.11861 | 0.0 | 0.36 Other | | 0.01371 | | | 0.04 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8745 ave 8745 max 8745 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 978266 ave 978266 max 978266 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 978266 Ave neighs/atom = 489.133 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 0, Press = 0 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 7.425 | 7.425 | 7.425 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 3000 -7620.0149 -7620.0149 -7684.3142 -7684.3142 248.84476 248.84476 23956.218 23956.218 -719.97853 -719.97853 4000 -7615.3438 -7615.3438 -7681.3534 -7681.3534 255.46418 255.46418 23971.995 23971.995 -1387.9984 -1387.9984 Loop time of 31.0969 on 1 procs for 1000 steps with 2000 atoms Performance: 2.778 ns/day, 8.638 hours/ns, 32.158 timesteps/s 57.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 30.875 | 30.875 | 30.875 | 0.0 | 99.29 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.089521 | 0.089521 | 0.089521 | 0.0 | 0.29 Output | 3.5048e-05 | 3.5048e-05 | 3.5048e-05 | 0.0 | 0.00 Modify | 0.11861 | 0.11861 | 0.11861 | 0.0 | 0.38 Other | | 0.01363 | | | 0.04 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8745 ave 8745 max 8745 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 977658 ave 977658 max 977658 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 977658 Ave neighs/atom = 488.829 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 0, Press = 0 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 7.425 | 7.425 | 7.425 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 4000 -7615.3438 -7615.3438 -7681.3534 -7681.3534 255.46418 255.46418 23971.995 23971.995 -1387.9984 -1387.9984 5000 -7618.8334 -7618.8334 -7683.0221 -7683.0221 248.41674 248.41674 23966.681 23966.681 -1430.7233 -1430.7233 Loop time of 27.1421 on 1 procs for 1000 steps with 2000 atoms Performance: 3.183 ns/day, 7.539 hours/ns, 36.843 timesteps/s 65.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 26.889 | 26.889 | 26.889 | 0.0 | 99.07 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.10943 | 0.10943 | 0.10943 | 0.0 | 0.40 Output | 2.8849e-05 | 2.8849e-05 | 2.8849e-05 | 0.0 | 0.00 Modify | 0.11198 | 0.11198 | 0.11198 | 0.0 | 0.41 Other | | 0.03192 | | | 0.12 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8745 ave 8745 max 8745 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 976900 ave 976900 max 976900 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 976900 Ave neighs/atom = 488.45 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 250.392364523456, Press = 90.27901040794 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 7.425 | 7.425 | 7.425 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 5000 -7618.8334 -7618.8334 -7683.0221 -7683.0221 248.41674 248.41674 23966.681 23966.681 -1430.7233 -1430.7233 6000 -7617.7312 -7617.7312 -7683.7635 -7683.7635 255.55184 255.55184 23959.385 23959.385 -863.01995 -863.01995 Loop time of 28.9737 on 1 procs for 1000 steps with 2000 atoms Performance: 2.982 ns/day, 8.048 hours/ns, 34.514 timesteps/s 61.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 28.739 | 28.739 | 28.739 | 0.0 | 99.19 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.10975 | 0.10975 | 0.10975 | 0.0 | 0.38 Output | 2.6941e-05 | 2.6941e-05 | 2.6941e-05 | 0.0 | 0.00 Modify | 0.11174 | 0.11174 | 0.11174 | 0.0 | 0.39 Other | | 0.01357 | | | 0.05 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8745 ave 8745 max 8745 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 976208 ave 976208 max 976208 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 976208 Ave neighs/atom = 488.104 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 253.11440359065, Press = -29.8262577858128 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 7.425 | 7.425 | 7.425 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 6000 -7617.7312 -7617.7312 -7683.7635 -7683.7635 255.55184 255.55184 23959.385 23959.385 -863.01995 -863.01995 7000 -7619.6609 -7619.6609 -7684.3276 -7684.3276 250.26696 250.26696 23928.502 23928.502 1532.7203 1532.7203 Loop time of 28.0776 on 1 procs for 1000 steps with 2000 atoms Performance: 3.077 ns/day, 7.799 hours/ns, 35.616 timesteps/s 63.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 27.912 | 27.912 | 27.912 | 0.0 | 99.41 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.069257 | 0.069257 | 0.069257 | 0.0 | 0.25 Output | 2.7895e-05 | 2.7895e-05 | 2.7895e-05 | 0.0 | 0.00 Modify | 0.082507 | 0.082507 | 0.082507 | 0.0 | 0.29 Other | | 0.01341 | | | 0.05 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8745 ave 8745 max 8745 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 977112 ave 977112 max 977112 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 977112 Ave neighs/atom = 488.556 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 251.972559208646, Press = -25.1949465658019 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 7.425 | 7.425 | 7.425 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 7000 -7619.6609 -7619.6609 -7684.3276 -7684.3276 250.26696 250.26696 23928.502 23928.502 1532.7203 1532.7203 8000 -7617.5448 -7617.5448 -7682.2867 -7682.2867 250.55789 250.55789 23922.996 23922.996 2330.174 2330.174 Loop time of 25.2941 on 1 procs for 1000 steps with 2000 atoms Performance: 3.416 ns/day, 7.026 hours/ns, 39.535 timesteps/s 69.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 25.117 | 25.117 | 25.117 | 0.0 | 99.30 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.049055 | 0.049055 | 0.049055 | 0.0 | 0.19 Output | 2.1935e-05 | 2.1935e-05 | 2.1935e-05 | 0.0 | 0.00 Modify | 0.11422 | 0.11422 | 0.11422 | 0.0 | 0.45 Other | | 0.01337 | | | 0.05 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8745 ave 8745 max 8745 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 979460 ave 979460 max 979460 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 979460 Ave neighs/atom = 489.73 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 252.37961231411, Press = -2.50289991799571 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 7.425 | 7.425 | 7.425 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 8000 -7617.5448 -7617.5448 -7682.2867 -7682.2867 250.55789 250.55789 23922.996 23922.996 2330.174 2330.174 9000 -7617.509 -7617.509 -7682.8048 -7682.8048 252.70128 252.70128 23936.396 23936.396 1181.5573 1181.5573 Loop time of 29.4389 on 1 procs for 1000 steps with 2000 atoms Performance: 2.935 ns/day, 8.177 hours/ns, 33.969 timesteps/s 62.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 29.231 | 29.231 | 29.231 | 0.0 | 99.30 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.11009 | 0.11009 | 0.11009 | 0.0 | 0.37 Output | 2.8133e-05 | 2.8133e-05 | 2.8133e-05 | 0.0 | 0.00 Modify | 0.083516 | 0.083516 | 0.083516 | 0.0 | 0.28 Other | | 0.01387 | | | 0.05 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8745 ave 8745 max 8745 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 980394 ave 980394 max 980394 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 980394 Ave neighs/atom = 490.197 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 252.456254950288, Press = 8.72196207636311 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 7.425 | 7.425 | 7.425 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 9000 -7617.509 -7617.509 -7682.8048 -7682.8048 252.70128 252.70128 23936.396 23936.396 1181.5573 1181.5573 10000 -7617.9715 -7617.9715 -7683.1309 -7683.1309 252.17381 252.17381 23950.571 23950.571 -15.29524 -15.29524 Loop time of 26.6867 on 1 procs for 1000 steps with 2000 atoms Performance: 3.238 ns/day, 7.413 hours/ns, 37.472 timesteps/s 66.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 26.502 | 26.502 | 26.502 | 0.0 | 99.31 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.049278 | 0.049278 | 0.049278 | 0.0 | 0.18 Output | 2.6941e-05 | 2.6941e-05 | 2.6941e-05 | 0.0 | 0.00 Modify | 0.12206 | 0.12206 | 0.12206 | 0.0 | 0.46 Other | | 0.01344 | | | 0.05 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8745 ave 8745 max 8745 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 979580 ave 979580 max 979580 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 979580 Ave neighs/atom = 489.79 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 252.753189084319, Press = 12.0274107999337 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 7.425 | 7.425 | 7.425 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 10000 -7617.9715 -7617.9715 -7683.1309 -7683.1309 252.17381 252.17381 23950.571 23950.571 -15.29524 -15.29524 11000 -7617.296 -7617.296 -7681.4146 -7681.4146 248.1457 248.1457 23973.15 23973.15 -1537.6912 -1537.6912 Loop time of 26.9473 on 1 procs for 1000 steps with 2000 atoms Performance: 3.206 ns/day, 7.485 hours/ns, 37.109 timesteps/s 66.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 26.742 | 26.742 | 26.742 | 0.0 | 99.24 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.069458 | 0.069458 | 0.069458 | 0.0 | 0.26 Output | 2.2173e-05 | 2.2173e-05 | 2.2173e-05 | 0.0 | 0.00 Modify | 0.12212 | 0.12212 | 0.12212 | 0.0 | 0.45 Other | | 0.01362 | | | 0.05 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8745 ave 8745 max 8745 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 978124 ave 978124 max 978124 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 978124 Ave neighs/atom = 489.062 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 252.822709836086, Press = 8.29526847734347 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 7.425 | 7.425 | 7.425 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 11000 -7617.296 -7617.296 -7681.4146 -7681.4146 248.1457 248.1457 23973.15 23973.15 -1537.6912 -1537.6912 12000 -7620.5844 -7620.5844 -7682.6397 -7682.6397 240.16022 240.16022 23983.732 23983.732 -2781.0152 -2781.0152 Loop time of 26.9042 on 1 procs for 1000 steps with 2000 atoms Performance: 3.211 ns/day, 7.473 hours/ns, 37.169 timesteps/s 67.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 26.698 | 26.698 | 26.698 | 0.0 | 99.23 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.069512 | 0.069512 | 0.069512 | 0.0 | 0.26 Output | 2.0027e-05 | 2.0027e-05 | 2.0027e-05 | 0.0 | 0.00 Modify | 0.12284 | 0.12284 | 0.12284 | 0.0 | 0.46 Other | | 0.01387 | | | 0.05 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8745 ave 8745 max 8745 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 976278 ave 976278 max 976278 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 976278 Ave neighs/atom = 488.139 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 252.659271034104, Press = 0.447712335132773 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 7.425 | 7.425 | 7.425 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 12000 -7620.5844 -7620.5844 -7682.6397 -7682.6397 240.16022 240.16022 23983.732 23983.732 -2781.0152 -2781.0152 13000 -7615.1707 -7615.1707 -7680.8202 -7680.8202 254.07037 254.07037 23995.492 23995.492 -3255.6474 -3255.6474 Loop time of 28.2753 on 1 procs for 1000 steps with 2000 atoms Performance: 3.056 ns/day, 7.854 hours/ns, 35.367 timesteps/s 62.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 28.031 | 28.031 | 28.031 | 0.0 | 99.14 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.08911 | 0.08911 | 0.08911 | 0.0 | 0.32 Output | 2.6941e-05 | 2.6941e-05 | 2.6941e-05 | 0.0 | 0.00 Modify | 0.14181 | 0.14181 | 0.14181 | 0.0 | 0.50 Other | | 0.01354 | | | 0.05 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8745 ave 8745 max 8745 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 975644 ave 975644 max 975644 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 975644 Ave neighs/atom = 487.822 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 252.563626515522, Press = -5.7426350814651 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 7.425 | 7.425 | 7.425 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 13000 -7615.1707 -7615.1707 -7680.8202 -7680.8202 254.07037 254.07037 23995.492 23995.492 -3255.6474 -3255.6474 14000 -7619.3174 -7619.3174 -7683.7794 -7683.7794 249.47444 249.47444 23956.576 23956.576 -737.33903 -737.33903 Loop time of 25.6989 on 1 procs for 1000 steps with 2000 atoms Performance: 3.362 ns/day, 7.139 hours/ns, 38.912 timesteps/s 69.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 25.502 | 25.502 | 25.502 | 0.0 | 99.24 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.069891 | 0.069891 | 0.069891 | 0.0 | 0.27 Output | 2.6941e-05 | 2.6941e-05 | 2.6941e-05 | 0.0 | 0.00 Modify | 0.11279 | 0.11279 | 0.11279 | 0.0 | 0.44 Other | | 0.01388 | | | 0.05 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8745 ave 8745 max 8745 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 974514 ave 974514 max 974514 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 974514 Ave neighs/atom = 487.257 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 252.66506721615, Press = -2.65295391263224 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 7.425 | 7.425 | 7.425 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 14000 -7619.3174 -7619.3174 -7683.7794 -7683.7794 249.47444 249.47444 23956.576 23956.576 -737.33903 -737.33903 15000 -7618.4449 -7618.4449 -7683.0576 -7683.0576 250.05804 250.05804 23949.846 23949.846 -57.458288 -57.458288 Loop time of 24.2786 on 1 procs for 1000 steps with 2000 atoms Performance: 3.559 ns/day, 6.744 hours/ns, 41.189 timesteps/s 73.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 24.054 | 24.054 | 24.054 | 0.0 | 99.07 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.10925 | 0.10925 | 0.10925 | 0.0 | 0.45 Output | 2.8133e-05 | 2.8133e-05 | 2.8133e-05 | 0.0 | 0.00 Modify | 0.10196 | 0.10196 | 0.10196 | 0.0 | 0.42 Other | | 0.01373 | | | 0.06 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8745 ave 8745 max 8745 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 977278 ave 977278 max 977278 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 977278 Ave neighs/atom = 488.639 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 252.825958559248, Press = 0.0472260983781578 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 7.425 | 7.425 | 7.425 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 15000 -7618.4449 -7618.4449 -7683.0576 -7683.0576 250.05804 250.05804 23949.846 23949.846 -57.458288 -57.458288 16000 -7614.0076 -7614.0076 -7681.3778 -7681.3778 260.72935 260.72935 23947.524 23947.524 602.98627 602.98627 Loop time of 22.077 on 1 procs for 1000 steps with 2000 atoms Performance: 3.914 ns/day, 6.133 hours/ns, 45.296 timesteps/s 80.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 21.913 | 21.913 | 21.913 | 0.0 | 99.25 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.049007 | 0.049007 | 0.049007 | 0.0 | 0.22 Output | 2.718e-05 | 2.718e-05 | 2.718e-05 | 0.0 | 0.00 Modify | 0.10188 | 0.10188 | 0.10188 | 0.0 | 0.46 Other | | 0.01357 | | | 0.06 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8745 ave 8745 max 8745 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 977604 ave 977604 max 977604 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 977604 Ave neighs/atom = 488.802 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 252.966945334079, Press = 0.895984631939657 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 7.425 | 7.425 | 7.425 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 16000 -7614.0076 -7614.0076 -7681.3778 -7681.3778 260.72935 260.72935 23947.524 23947.524 602.98627 602.98627 17000 -7616.3126 -7616.3126 -7682.3641 -7682.3641 255.62611 255.62611 23934.474 23934.474 1415.41 1415.41 Loop time of 21.5492 on 1 procs for 1000 steps with 2000 atoms Performance: 4.009 ns/day, 5.986 hours/ns, 46.405 timesteps/s 81.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 21.383 | 21.383 | 21.383 | 0.0 | 99.23 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.07121 | 0.07121 | 0.07121 | 0.0 | 0.33 Output | 2.5034e-05 | 2.5034e-05 | 2.5034e-05 | 0.0 | 0.00 Modify | 0.081808 | 0.081808 | 0.081808 | 0.0 | 0.38 Other | | 0.0136 | | | 0.06 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8745 ave 8745 max 8745 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 978550 ave 978550 max 978550 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 978550 Ave neighs/atom = 489.275 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" jump SELF break # Write final averaged volume to file if temperature and volume have converged; otherwise wirte a # flag to indicate non-convergence. variable myStep equal step if "${myStep} < 2000000" then "print '${V}' file output/vol_T253.15.out" else "print 'not_converged' file output/vol_T253.15.out" print '${V}' file output/vol_T253.15.out 23950.4313688656 print "LAMMPS calculation completed" LAMMPS calculation completed quit 0