# 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 ${neigh_skin} bin neighbor 2 bin # create a supercell with cubic lattice (fcc, bcc, sc, or diamond) # using 10*10*10 conventional (orthogonal) unit cells variable latticeconst_converted equal 5.5721513450145785*${_u_distance} variable latticeconst_converted equal 5.5721513450145785*1 lattice fcc ${latticeconst_converted} lattice fcc 5.57215134501458 Lattice spacing in x,y,z = 5.57215 5.57215 5.57215 region simbox block 0 10 0 10 0 10 units lattice create_box 1 simbox Created orthogonal box = (0 0 0) to (55.7215 55.7215 55.7215) 1 by 1 by 1 MPI processor grid create_atoms 1 box Created 4000 atoms create_atoms CPU = 0.0221138 secs variable mass_converted equal 40.078*${_u_mass} variable mass_converted equal 40.078*1 kim_interactions Ca #=== BEGIN kim_interactions ================================== pair_style kim Morse_Shifted_GirifalcoWeizer_1959MedCutoff_Ca__MO_562200212426_004 pair_coeff * * Ca #=== END kim_interactions ==================================== mass 1 ${mass_converted} mass 1 40.078 # initial volume variable v equal vol # assign formula variable V0 equal ${v} # evaluate initial value variable V0 equal 173009.006140434 variable V0_metal equal ${V0}/(${_u_distance}*${_u_distance}*${_u_distance}) variable V0_metal equal 173009.006140434/(${_u_distance}*${_u_distance}*${_u_distance}) variable V0_metal equal 173009.006140434/(1*${_u_distance}*${_u_distance}) variable V0_metal equal 173009.006140434/(1*1*${_u_distance}) variable V0_metal equal 173009.006140434/(1*1*1) variable V0_metal_times1000 equal ${V0_metal}*1000 variable V0_metal_times1000 equal 173009.006140434*1000 print "Initial system volume: ${V0_metal} Angstroms^3" Initial system volume: 173009.006140434 Angstroms^3 # set the time step to 0.001 picoseconds variable timestep_converted equal 0.001*${_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 = 16.0067 ghost atom cutoff = 16.0067 binsize = 8.00335, bins = 7 7 7 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 16.0067 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Per MPI rank memory allocation (min/avg/max) = 9.434 | 9.434 | 9.434 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 0 -7197.9589 -7197.9589 -7328.815 -7328.815 253.15 253.15 173009.01 173009.01 807.87149 807.87149 1000 -7054.7354 -7054.7354 -7188.0894 -7188.0894 257.98226 257.98226 175763.14 175763.14 266.00295 266.00295 Loop time of 120.464 on 1 procs for 1000 steps with 4000 atoms Performance: 0.717 ns/day, 33.462 hours/ns, 8.301 timesteps/s 39.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 119.23 | 119.23 | 119.23 | 0.0 | 98.97 Neigh | 0.50715 | 0.50715 | 0.50715 | 0.0 | 0.42 Comm | 0.22113 | 0.22113 | 0.22113 | 0.0 | 0.18 Output | 8.0109e-05 | 8.0109e-05 | 8.0109e-05 | 0.0 | 0.00 Modify | 0.45887 | 0.45887 | 0.45887 | 0.0 | 0.38 Other | | 0.04872 | | | 0.04 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10895 ave 10895 max 10895 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: 1.51634e+06 ave 1.51634e+06 max 1.51634e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1516344 Ave neighs/atom = 379.086 Neighbor list builds = 3 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 = ${P}" flag: Temp = 0, Press = 0 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 9.438 | 9.438 | 9.438 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 1000 -7054.7354 -7054.7354 -7188.0894 -7188.0894 257.98226 257.98226 175763.14 175763.14 266.00295 266.00295 2000 -7071.6851 -7071.6851 -7197.9512 -7197.9512 244.27038 244.27038 175771.9 175771.9 55.386861 55.386861 Loop time of 133.103 on 1 procs for 1000 steps with 4000 atoms Performance: 0.649 ns/day, 36.973 hours/ns, 7.513 timesteps/s 36.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 131.32 | 131.32 | 131.32 | 0.0 | 98.66 Neigh | 0.63234 | 0.63234 | 0.63234 | 0.0 | 0.48 Comm | 0.33614 | 0.33614 | 0.33614 | 0.0 | 0.25 Output | 4.7922e-05 | 4.7922e-05 | 4.7922e-05 | 0.0 | 0.00 Modify | 0.71371 | 0.71371 | 0.71371 | 0.0 | 0.54 Other | | 0.1046 | | | 0.08 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10895 ave 10895 max 10895 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 1.51809e+06 ave 1.51809e+06 max 1.51809e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1518086 Ave neighs/atom = 379.522 Neighbor list builds = 5 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 0, Press = 0 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 9.438 | 9.438 | 9.438 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 2000 -7071.6851 -7071.6851 -7197.9512 -7197.9512 244.27038 244.27038 175771.9 175771.9 55.386861 55.386861 3000 -7057.2099 -7057.2099 -7190.7081 -7190.7081 258.26142 258.26142 176084.11 176084.11 -60.498136 -60.498136 Loop time of 124.361 on 1 procs for 1000 steps with 4000 atoms Performance: 0.695 ns/day, 34.545 hours/ns, 8.041 timesteps/s 39.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 122.96 | 122.96 | 122.96 | 0.0 | 98.87 Neigh | 0.55446 | 0.55446 | 0.55446 | 0.0 | 0.45 Comm | 0.23026 | 0.23026 | 0.23026 | 0.0 | 0.19 Output | 5.0068e-05 | 5.0068e-05 | 5.0068e-05 | 0.0 | 0.00 Modify | 0.48979 | 0.48979 | 0.48979 | 0.0 | 0.39 Other | | 0.1289 | | | 0.10 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10895 ave 10895 max 10895 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 1.51863e+06 ave 1.51863e+06 max 1.51863e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1518632 Ave neighs/atom = 379.658 Neighbor list builds = 4 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 0, Press = 0 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 9.438 | 9.438 | 9.438 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 3000 -7057.2099 -7057.2099 -7190.7081 -7190.7081 258.26142 258.26142 176084.11 176084.11 -60.498136 -60.498136 4000 -7066.9126 -7066.9126 -7197.5596 -7197.5596 252.7455 252.7455 175953.31 175953.31 -77.469137 -77.469137 Loop time of 122.978 on 1 procs for 1000 steps with 4000 atoms Performance: 0.703 ns/day, 34.160 hours/ns, 8.132 timesteps/s 38.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 121.66 | 121.66 | 121.66 | 0.0 | 98.93 Neigh | 0.46626 | 0.46626 | 0.46626 | 0.0 | 0.38 Comm | 0.26318 | 0.26318 | 0.26318 | 0.0 | 0.21 Output | 6.0081e-05 | 6.0081e-05 | 6.0081e-05 | 0.0 | 0.00 Modify | 0.55527 | 0.55527 | 0.55527 | 0.0 | 0.45 Other | | 0.02996 | | | 0.02 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10895 ave 10895 max 10895 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 1.51847e+06 ave 1.51847e+06 max 1.51847e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1518470 Ave neighs/atom = 379.618 Neighbor list builds = 4 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 0, Press = 0 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 9.438 | 9.438 | 9.438 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 4000 -7066.9126 -7066.9126 -7197.5596 -7197.5596 252.7455 252.7455 175953.31 175953.31 -77.469137 -77.469137 5000 -7063.0368 -7063.0368 -7189.3034 -7189.3034 244.27129 244.27129 175986.34 175986.34 -7.7272423 -7.7272423 Loop time of 125.453 on 1 procs for 1000 steps with 4000 atoms Performance: 0.689 ns/day, 34.848 hours/ns, 7.971 timesteps/s 37.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 123.58 | 123.58 | 123.58 | 0.0 | 98.51 Neigh | 0.88168 | 0.88168 | 0.88168 | 0.0 | 0.70 Comm | 0.30039 | 0.30039 | 0.30039 | 0.0 | 0.24 Output | 3.9101e-05 | 3.9101e-05 | 3.9101e-05 | 0.0 | 0.00 Modify | 0.59389 | 0.59389 | 0.59389 | 0.0 | 0.47 Other | | 0.09715 | | | 0.08 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10895 ave 10895 max 10895 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 1.51888e+06 ave 1.51888e+06 max 1.51888e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1518878 Ave neighs/atom = 379.719 Neighbor list builds = 6 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 252.932549212359, Press = 24.5126427601177 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 9.438 | 9.438 | 9.438 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 5000 -7063.0368 -7063.0368 -7189.3034 -7189.3034 244.27129 244.27129 175986.34 175986.34 -7.7272423 -7.7272423 6000 -7063.7116 -7063.7116 -7195.3668 -7195.3668 254.69602 254.69602 175948.28 175948.28 -31.135427 -31.135427 Loop time of 120.793 on 1 procs for 1000 steps with 4000 atoms Performance: 0.715 ns/day, 33.554 hours/ns, 8.279 timesteps/s 39.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 119.27 | 119.27 | 119.27 | 0.0 | 98.74 Neigh | 0.68154 | 0.68154 | 0.68154 | 0.0 | 0.56 Comm | 0.19217 | 0.19217 | 0.19217 | 0.0 | 0.16 Output | 4.6968e-05 | 4.6968e-05 | 4.6968e-05 | 0.0 | 0.00 Modify | 0.56555 | 0.56555 | 0.56555 | 0.0 | 0.47 Other | | 0.08102 | | | 0.07 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10895 ave 10895 max 10895 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 1.51923e+06 ave 1.51923e+06 max 1.51923e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1519232 Ave neighs/atom = 379.808 Neighbor list builds = 6 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 253.804086079022, Press = 4.97611855921846 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 9.438 | 9.438 | 9.438 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 6000 -7063.7116 -7063.7116 -7195.3668 -7195.3668 254.69602 254.69602 175948.28 175948.28 -31.135427 -31.135427 7000 -7061.6743 -7061.6743 -7193.7378 -7193.7378 255.4858 255.4858 175747.66 175747.66 175.93918 175.93918 Loop time of 122.749 on 1 procs for 1000 steps with 4000 atoms Performance: 0.704 ns/day, 34.097 hours/ns, 8.147 timesteps/s 39.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 120.73 | 120.73 | 120.73 | 0.0 | 98.36 Neigh | 1.2078 | 1.2078 | 1.2078 | 0.0 | 0.98 Comm | 0.19653 | 0.19653 | 0.19653 | 0.0 | 0.16 Output | 3.8147e-05 | 3.8147e-05 | 3.8147e-05 | 0.0 | 0.00 Modify | 0.5635 | 0.5635 | 0.5635 | 0.0 | 0.46 Other | | 0.05123 | | | 0.04 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10895 ave 10895 max 10895 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 1.5181e+06 ave 1.5181e+06 max 1.5181e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1518098 Ave neighs/atom = 379.524 Neighbor list builds = 6 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 253.159903775245, Press = 5.84589979323499 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 9.442 | 9.442 | 9.442 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 7000 -7061.6743 -7061.6743 -7193.7378 -7193.7378 255.4858 255.4858 175747.66 175747.66 175.93918 175.93918 8000 -7062.9983 -7062.9983 -7195.8628 -7195.8628 257.03529 257.03529 175555.15 175555.15 333.53363 333.53363 Loop time of 117.517 on 1 procs for 1000 steps with 4000 atoms Performance: 0.735 ns/day, 32.644 hours/ns, 8.509 timesteps/s 41.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 115.85 | 115.85 | 115.85 | 0.0 | 98.58 Neigh | 0.84654 | 0.84654 | 0.84654 | 0.0 | 0.72 Comm | 0.16719 | 0.16719 | 0.16719 | 0.0 | 0.14 Output | 3.8862e-05 | 3.8862e-05 | 3.8862e-05 | 0.0 | 0.00 Modify | 0.60886 | 0.60886 | 0.60886 | 0.0 | 0.52 Other | | 0.04842 | | | 0.04 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10895 ave 10895 max 10895 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 1.52054e+06 ave 1.52054e+06 max 1.52054e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1520540 Ave neighs/atom = 380.135 Neighbor list builds = 6 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 253.457665171513, Press = 1.96335950767971 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 9.442 | 9.442 | 9.442 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 8000 -7062.9983 -7062.9983 -7195.8628 -7195.8628 257.03529 257.03529 175555.15 175555.15 333.53363 333.53363 9000 -7065.6325 -7065.6325 -7196.377 -7196.377 252.93418 252.93418 175659.28 175659.28 221.2923 221.2923 Loop time of 115.772 on 1 procs for 1000 steps with 4000 atoms Performance: 0.746 ns/day, 32.159 hours/ns, 8.638 timesteps/s 41.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 113.9 | 113.9 | 113.9 | 0.0 | 98.38 Neigh | 0.7573 | 0.7573 | 0.7573 | 0.0 | 0.65 Comm | 0.28175 | 0.28175 | 0.28175 | 0.0 | 0.24 Output | 4.6015e-05 | 4.6015e-05 | 4.6015e-05 | 0.0 | 0.00 Modify | 0.77348 | 0.77348 | 0.77348 | 0.0 | 0.67 Other | | 0.0582 | | | 0.05 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10895 ave 10895 max 10895 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 1.51786e+06 ave 1.51786e+06 max 1.51786e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1517862 Ave neighs/atom = 379.466 Neighbor list builds = 6 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 253.39784634325, Press = -0.605863881273823 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 9.442 | 9.442 | 9.442 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 9000 -7065.6325 -7065.6325 -7196.377 -7196.377 252.93418 252.93418 175659.28 175659.28 221.2923 221.2923 10000 -7061.3835 -7061.3835 -7194.058 -7194.058 256.66785 256.66785 175895.4 175895.4 44.902989 44.902989 Loop time of 115.41 on 1 procs for 1000 steps with 4000 atoms Performance: 0.749 ns/day, 32.058 hours/ns, 8.665 timesteps/s 42.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 113.91 | 113.91 | 113.91 | 0.0 | 98.70 Neigh | 0.53574 | 0.53574 | 0.53574 | 0.0 | 0.46 Comm | 0.31362 | 0.31362 | 0.31362 | 0.0 | 0.27 Output | 4.7207e-05 | 4.7207e-05 | 4.7207e-05 | 0.0 | 0.00 Modify | 0.58907 | 0.58907 | 0.58907 | 0.0 | 0.51 Other | | 0.06001 | | | 0.05 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10895 ave 10895 max 10895 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 1.51876e+06 ave 1.51876e+06 max 1.51876e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1518764 Ave neighs/atom = 379.691 Neighbor list builds = 5 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 253.343320234806, Press = -0.98006504115514 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 9.442 | 9.442 | 9.442 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 10000 -7061.3835 -7061.3835 -7194.058 -7194.058 256.66785 256.66785 175895.4 175895.4 44.902989 44.902989 11000 -7065.2754 -7065.2754 -7195.9125 -7195.9125 252.7263 252.7263 175946.61 175946.61 -41.322482 -41.322482 Loop time of 111.535 on 1 procs for 1000 steps with 4000 atoms Performance: 0.775 ns/day, 30.982 hours/ns, 8.966 timesteps/s 42.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 110.06 | 110.06 | 110.06 | 0.0 | 98.67 Neigh | 0.75568 | 0.75568 | 0.75568 | 0.0 | 0.68 Comm | 0.16996 | 0.16996 | 0.16996 | 0.0 | 0.15 Output | 3.7909e-05 | 3.7909e-05 | 3.7909e-05 | 0.0 | 0.00 Modify | 0.49825 | 0.49825 | 0.49825 | 0.0 | 0.45 Other | | 0.05483 | | | 0.05 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10895 ave 10895 max 10895 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 1.51889e+06 ave 1.51889e+06 max 1.51889e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1518888 Ave neighs/atom = 379.722 Neighbor list builds = 5 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 253.254463548334, Press = -1.0029788362118 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 9.442 | 9.442 | 9.442 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 11000 -7065.2754 -7065.2754 -7195.9125 -7195.9125 252.7263 252.7263 175946.61 175946.61 -41.322482 -41.322482 12000 -7060.9739 -7060.9739 -7192.3848 -7192.3848 254.22327 254.22327 176099.89 176099.89 -120.36398 -120.36398 Loop time of 104.348 on 1 procs for 1000 steps with 4000 atoms Performance: 0.828 ns/day, 28.986 hours/ns, 9.583 timesteps/s 45.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 102.83 | 102.83 | 102.83 | 0.0 | 98.55 Neigh | 0.71277 | 0.71277 | 0.71277 | 0.0 | 0.68 Comm | 0.23595 | 0.23595 | 0.23595 | 0.0 | 0.23 Output | 4.4107e-05 | 4.4107e-05 | 4.4107e-05 | 0.0 | 0.00 Modify | 0.49938 | 0.49938 | 0.49938 | 0.0 | 0.48 Other | | 0.06811 | | | 0.07 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10895 ave 10895 max 10895 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 1.51936e+06 ave 1.51936e+06 max 1.51936e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1519356 Ave neighs/atom = 379.839 Neighbor list builds = 6 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 253.151475006662, Press = -1.4507984251094 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 9.442 | 9.442 | 9.442 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 12000 -7060.9739 -7060.9739 -7192.3848 -7192.3848 254.22327 254.22327 176099.89 176099.89 -120.36398 -120.36398 13000 -7066.0696 -7066.0696 -7196.7755 -7196.7755 252.85941 252.85941 176403.89 176403.89 -470.0282 -470.0282 Loop time of 104.323 on 1 procs for 1000 steps with 4000 atoms Performance: 0.828 ns/day, 28.978 hours/ns, 9.586 timesteps/s 45.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 102.66 | 102.66 | 102.66 | 0.0 | 98.41 Neigh | 0.82352 | 0.82352 | 0.82352 | 0.0 | 0.79 Comm | 0.25005 | 0.25005 | 0.25005 | 0.0 | 0.24 Output | 4.8161e-05 | 4.8161e-05 | 4.8161e-05 | 0.0 | 0.00 Modify | 0.53253 | 0.53253 | 0.53253 | 0.0 | 0.51 Other | | 0.0549 | | | 0.05 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10895 ave 10895 max 10895 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 1.51567e+06 ave 1.51567e+06 max 1.51567e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1515672 Ave neighs/atom = 378.918 Neighbor list builds = 7 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 253.250600571541, Press = -1.57682190763684 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 9.442 | 9.442 | 9.442 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 13000 -7066.0696 -7066.0696 -7196.7755 -7196.7755 252.85941 252.85941 176403.89 176403.89 -470.0282 -470.0282 14000 -7063.9627 -7063.9627 -7193.7119 -7193.7119 251.00861 251.00861 176255.96 176255.96 -298.85116 -298.85116 Loop time of 96.2952 on 1 procs for 1000 steps with 4000 atoms Performance: 0.897 ns/day, 26.749 hours/ns, 10.385 timesteps/s 49.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 94.676 | 94.676 | 94.676 | 0.0 | 98.32 Neigh | 0.81995 | 0.81995 | 0.81995 | 0.0 | 0.85 Comm | 0.2032 | 0.2032 | 0.2032 | 0.0 | 0.21 Output | 4.5061e-05 | 4.5061e-05 | 4.5061e-05 | 0.0 | 0.00 Modify | 0.53422 | 0.53422 | 0.53422 | 0.0 | 0.55 Other | | 0.06216 | | | 0.06 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10895 ave 10895 max 10895 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 1.51802e+06 ave 1.51802e+06 max 1.51802e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1518022 Ave neighs/atom = 379.505 Neighbor list builds = 7 Dangerous builds = 0 if "${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_T253.15.out" else "print 'not_converged' file output/vol_T253.15.out" print '${V}' file output/vol_T253.15.out 175933.08146067 print "LAMMPS calculation completed" LAMMPS calculation completed quit 0