# 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 ${neigh_skin} bin neighbor 2 bin # create a supercell with cubic lattice (fcc, bcc, sc, or diamond) # using 10*10*10 conventional (orthogonal) unit cells variable latticeconst_converted equal 4.322974419593815*${_u_distance} variable latticeconst_converted equal 4.322974419593815*1 lattice bcc ${latticeconst_converted} lattice bcc 4.32297441959382 Lattice spacing in x,y,z = 4.32297 4.32297 4.32297 region simbox block 0 10 0 10 0 10 units lattice create_box 1 simbox Created orthogonal box = (0 0 0) to (43.2297 43.2297 43.2297) 1 by 1 by 1 MPI processor grid create_atoms 1 box Created 2000 atoms create_atoms CPU = 0.000221968 secs variable mass_converted equal 22.98977*${_u_mass} variable mass_converted equal 22.98977*1 # specify which KIM Model to use pair_style kim Morse_Shifted_GirifalcoWeizer_1959MedCutoff_Na__MO_636041334617_003 WARNING: KIM Model does not provide `partialParticleVirial'; virial per atom will be zero (src/KIM/pair_kim.cpp:979) pair_coeff * * Na mass 1 ${mass_converted} mass 1 22.98977 # initial volume variable v equal vol # assign formula variable V0 equal ${v} # evaluate initial value variable V0 equal 80788.2121103464 variable V0_metal equal ${V0}/(${_u_distance}*${_u_distance}*${_u_distance}) variable V0_metal equal 80788.2121103464/(${_u_distance}*${_u_distance}*${_u_distance}) variable V0_metal equal 80788.2121103464/(1*${_u_distance}*${_u_distance}) variable V0_metal equal 80788.2121103464/(1*1*${_u_distance}) variable V0_metal equal 80788.2121103464/(1*1*1) variable V0_metal_times1000 equal ${V0_metal}*1000 variable V0_metal_times1000 equal 80788.2121103464*1000 print "Initial system volume: ${V0_metal} Angstroms^3" Initial system volume: 80788.2121103464 Angstroms^3 # set the time step to 0.001 picoseconds variable timestep_converted equal 0.001*${_u_time} variable timestep_converted equal 0.001*1 timestep ${timestep_converted} timestep 0.001 variable temp_converted equal 253.15*${_u_temperature} variable temp_converted equal 253.15*1 variable Tdamp_converted equal 0.1*${_u_time} variable Tdamp_converted equal 0.1*1 variable press_converted equal 0.0*${_u_pressure} variable press_converted equal 0.0*1 variable Pdamp_converted equal 1*${_u_time} variable Pdamp_converted equal 1*1 # create initial velocities consistent with the chosen temperature velocity all create ${temp_converted} 17 mom yes rot yes velocity all create 253.15 17 mom yes rot yes # set NPT ensemble for all atoms fix ensemble all npt temp ${temp_converted} ${temp_converted} ${Tdamp_converted} iso ${press_converted} ${press_converted} ${Pdamp_converted} fix ensemble all npt temp 253.15 ${temp_converted} ${Tdamp_converted} iso ${press_converted} ${press_converted} ${Pdamp_converted} fix ensemble all npt temp 253.15 253.15 ${Tdamp_converted} iso ${press_converted} ${press_converted} ${Pdamp_converted} fix ensemble all npt temp 253.15 253.15 0.1 iso ${press_converted} ${press_converted} ${Pdamp_converted} fix ensemble all npt temp 253.15 253.15 0.1 iso 0 ${press_converted} ${Pdamp_converted} fix ensemble all npt temp 253.15 253.15 0.1 iso 0 0 ${Pdamp_converted} fix ensemble all npt temp 253.15 253.15 0.1 iso 0 0 1 # compute the time averages of pressure, temperature, and volume, respectively # ignore the first 5000 timesteps variable etotal_metal equal etotal/${_u_energy} variable etotal_metal equal etotal/1 variable pe_metal equal pe/${_u_energy} variable pe_metal equal pe/1 variable T_metal equal temp/${_u_temperature} variable T_metal equal temp/1 variable V_metal equal vol/(${_u_distance}*${_u_distance}*${_u_distance}) variable V_metal equal vol/(1*${_u_distance}*${_u_distance}) variable V_metal equal vol/(1*1*${_u_distance}) variable V_metal equal vol/(1*1*1) variable P_metal equal press/${_u_pressure} variable P_metal equal press/1 fix avgmyTemp all ave/time 5 20 100 v_T_metal ave running start 5000 fix avgmyPress all ave/time 5 20 100 v_P_metal ave running start 5000 fix avgmyVol all ave/time 5 20 100 v_V_metal ave running start 5000 # extract fix quantities into variables so they can be used in if-else logic later. variable T equal f_avgmyTemp variable P equal f_avgmyPress variable V equal f_avgmyVol # set error bounds for temperature and pressure in original metal units (K and bar) variable T_low equal "253.15 - 0.2" variable T_up equal "253.15 + 0.2" variable P_low equal "0.0 - 0.2" variable P_up equal "0.0 + 0.2" # print to logfile every 1000 timesteps thermo_style custom step etotal v_etotal_metal pe v_pe_metal temp v_T_metal vol v_V_metal press v_P_metal thermo 1000 # Run a simulation for at most 2000*1000 timesteps. At each 1000th time step, check # whether the temperature and pressure have converged. If yes, break. label top variable a loop 2000 run 1000 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 20.22 ghost atom cutoff = 20.22 binsize = 10.11, bins = 5 5 5 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 20.22 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Per MPI rank memory allocation (min/avg/max) = 10.33 | 10.33 | 10.33 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 0 -2152.7792 -2152.7792 -2218.1908 -2218.1908 253.15 253.15 80788.212 80788.212 864.82364 864.82364 1000 -2081.3441 -2081.3441 -2145.8496 -2145.8496 249.64306 249.64306 83826.522 83826.522 -68.183643 -68.183643 Loop time of 104.217 on 1 procs for 1000 steps with 2000 atoms Performance: 0.829 ns/day, 28.949 hours/ns, 9.595 timesteps/s 39.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 102.57 | 102.57 | 102.57 | 0.0 | 98.42 Neigh | 1.0327 | 1.0327 | 1.0327 | 0.0 | 0.99 Comm | 0.2236 | 0.2236 | 0.2236 | 0.0 | 0.21 Output | 3.2902e-05 | 3.2902e-05 | 3.2902e-05 | 0.0 | 0.00 Modify | 0.28056 | 0.28056 | 0.28056 | 0.0 | 0.27 Other | | 0.1141 | | | 0.11 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 12807 ave 12807 max 12807 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: 1.68589e+06 ave 1.68589e+06 max 1.68589e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1685890 Ave neighs/atom = 842.945 Neighbor list builds = 10 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 = ${P}" flag: Temp = 0, Press = 0 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 10.33 | 10.33 | 10.33 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 1000 -2081.3441 -2081.3441 -2145.8496 -2145.8496 249.64306 249.64306 83826.522 83826.522 -68.183643 -68.183643 2000 -2084.0118 -2084.0118 -2150.0426 -2150.0426 255.54598 255.54598 83897.095 83897.095 -175.92349 -175.92349 Loop time of 98.5435 on 1 procs for 1000 steps with 2000 atoms Performance: 0.877 ns/day, 27.373 hours/ns, 10.148 timesteps/s 42.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 97.087 | 97.087 | 97.087 | 0.0 | 98.52 Neigh | 1.1077 | 1.1077 | 1.1077 | 0.0 | 1.12 Comm | 0.15487 | 0.15487 | 0.15487 | 0.0 | 0.16 Output | 3.8862e-05 | 3.8862e-05 | 3.8862e-05 | 0.0 | 0.00 Modify | 0.17768 | 0.17768 | 0.17768 | 0.0 | 0.18 Other | | 0.01577 | | | 0.02 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 12811 ave 12811 max 12811 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 1.68221e+06 ave 1.68221e+06 max 1.68221e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1682210 Ave neighs/atom = 841.105 Neighbor list builds = 12 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 0, Press = 0 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 10.33 | 10.33 | 10.33 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 2000 -2084.0118 -2084.0118 -2150.0426 -2150.0426 255.54598 255.54598 83897.095 83897.095 -175.92349 -175.92349 3000 -2086.3853 -2086.3853 -2150.9701 -2150.9701 249.94987 249.94987 83511.208 83511.208 38.723109 38.723109 Loop time of 97.8799 on 1 procs for 1000 steps with 2000 atoms Performance: 0.883 ns/day, 27.189 hours/ns, 10.217 timesteps/s 42.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 96.386 | 96.386 | 96.386 | 0.0 | 98.47 Neigh | 1.1017 | 1.1017 | 1.1017 | 0.0 | 1.13 Comm | 0.15507 | 0.15507 | 0.15507 | 0.0 | 0.16 Output | 3.6001e-05 | 3.6001e-05 | 3.6001e-05 | 0.0 | 0.00 Modify | 0.18094 | 0.18094 | 0.18094 | 0.0 | 0.18 Other | | 0.05575 | | | 0.06 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 12813 ave 12813 max 12813 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 1.6859e+06 ave 1.6859e+06 max 1.6859e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1685896 Ave neighs/atom = 842.948 Neighbor list builds = 11 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 0, Press = 0 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 10.33 | 10.33 | 10.33 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 3000 -2086.3853 -2086.3853 -2150.9701 -2150.9701 249.94987 249.94987 83511.208 83511.208 38.723109 38.723109 4000 -2083.3341 -2083.3341 -2149.8639 -2149.8639 257.47698 257.47698 83721.476 83721.476 -56.538276 -56.538276 Loop time of 94.6103 on 1 procs for 1000 steps with 2000 atoms Performance: 0.913 ns/day, 26.281 hours/ns, 10.570 timesteps/s 43.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 93.047 | 93.047 | 93.047 | 0.0 | 98.35 Neigh | 1.0607 | 1.0607 | 1.0607 | 0.0 | 1.12 Comm | 0.2355 | 0.2355 | 0.2355 | 0.0 | 0.25 Output | 3.0041e-05 | 3.0041e-05 | 3.0041e-05 | 0.0 | 0.00 Modify | 0.1909 | 0.1909 | 0.1909 | 0.0 | 0.20 Other | | 0.07582 | | | 0.08 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 12827 ave 12827 max 12827 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 1.68829e+06 ave 1.68829e+06 max 1.68829e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1688288 Ave neighs/atom = 844.144 Neighbor list builds = 11 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 0, Press = 0 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 10.33 | 10.33 | 10.33 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 4000 -2083.3341 -2083.3341 -2149.8639 -2149.8639 257.47698 257.47698 83721.476 83721.476 -56.538276 -56.538276 5000 -2084.1785 -2084.1785 -2149.2192 -2149.2192 251.71425 251.71425 83782.607 83782.607 -104.10904 -104.10904 Loop time of 97.2803 on 1 procs for 1000 steps with 2000 atoms Performance: 0.888 ns/day, 27.022 hours/ns, 10.280 timesteps/s 42.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 95.638 | 95.638 | 95.638 | 0.0 | 98.31 Neigh | 1.0509 | 1.0509 | 1.0509 | 0.0 | 1.08 Comm | 0.24368 | 0.24368 | 0.24368 | 0.0 | 0.25 Output | 4.4823e-05 | 4.4823e-05 | 4.4823e-05 | 0.0 | 0.00 Modify | 0.27154 | 0.27154 | 0.27154 | 0.0 | 0.28 Other | | 0.076 | | | 0.08 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 12807 ave 12807 max 12807 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 1.67948e+06 ave 1.67948e+06 max 1.67948e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1679482 Ave neighs/atom = 839.741 Neighbor list builds = 11 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 251.72975294651, Press = -150.289223996329 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 10.33 | 10.33 | 10.33 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 5000 -2084.1785 -2084.1785 -2149.2192 -2149.2192 251.71425 251.71425 83782.607 83782.607 -104.10904 -104.10904 6000 -2084.281 -2084.281 -2148.0724 -2148.0724 246.8793 246.8793 83318.123 83318.123 215.60125 215.60125 Loop time of 98.5739 on 1 procs for 1000 steps with 2000 atoms Performance: 0.876 ns/day, 27.382 hours/ns, 10.145 timesteps/s 42.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 96.943 | 96.943 | 96.943 | 0.0 | 98.35 Neigh | 1.2184 | 1.2184 | 1.2184 | 0.0 | 1.24 Comm | 0.15117 | 0.15117 | 0.15117 | 0.0 | 0.15 Output | 2.6941e-05 | 2.6941e-05 | 2.6941e-05 | 0.0 | 0.00 Modify | 0.20527 | 0.20527 | 0.20527 | 0.0 | 0.21 Other | | 0.05585 | | | 0.06 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 12831 ave 12831 max 12831 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 1.68899e+06 ave 1.68899e+06 max 1.68899e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1688988 Ave neighs/atom = 844.494 Neighbor list builds = 12 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 252.77499979232, Press = -11.0916090266648 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 10.33 | 10.33 | 10.33 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 6000 -2084.281 -2084.281 -2148.0724 -2148.0724 246.8793 246.8793 83318.123 83318.123 215.60125 215.60125 7000 -2087.3701 -2087.3701 -2150.4374 -2150.4374 244.07719 244.07719 83242.602 83242.602 218.60804 218.60804 Loop time of 95.3144 on 1 procs for 1000 steps with 2000 atoms Performance: 0.906 ns/day, 26.476 hours/ns, 10.492 timesteps/s 43.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 93.816 | 93.816 | 93.816 | 0.0 | 98.43 Neigh | 1.1228 | 1.1228 | 1.1228 | 0.0 | 1.18 Comm | 0.15513 | 0.15513 | 0.15513 | 0.0 | 0.16 Output | 2.7895e-05 | 2.7895e-05 | 2.7895e-05 | 0.0 | 0.00 Modify | 0.16415 | 0.16415 | 0.16415 | 0.0 | 0.17 Other | | 0.05602 | | | 0.06 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 12835 ave 12835 max 12835 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 1.69574e+06 ave 1.69574e+06 max 1.69574e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1695744 Ave neighs/atom = 847.872 Neighbor list builds = 12 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 252.85247591176, Press = 6.78117735070647 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 10.33 | 10.33 | 10.33 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 7000 -2087.3701 -2087.3701 -2150.4374 -2150.4374 244.07719 244.07719 83242.602 83242.602 218.60804 218.60804 8000 -2085.0604 -2085.0604 -2150.1562 -2150.1562 251.92754 251.92754 83676.459 83676.459 -46.13442 -46.13442 Loop time of 96.5609 on 1 procs for 1000 steps with 2000 atoms Performance: 0.895 ns/day, 26.822 hours/ns, 10.356 timesteps/s 43.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 95.063 | 95.063 | 95.063 | 0.0 | 98.45 Neigh | 0.99982 | 0.99982 | 0.99982 | 0.0 | 1.04 Comm | 0.24494 | 0.24494 | 0.24494 | 0.0 | 0.25 Output | 2.2173e-05 | 2.2173e-05 | 2.2173e-05 | 0.0 | 0.00 Modify | 0.21748 | 0.21748 | 0.21748 | 0.0 | 0.23 Other | | 0.03608 | | | 0.04 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 12819 ave 12819 max 12819 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 1.68792e+06 ave 1.68792e+06 max 1.68792e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1687918 Ave neighs/atom = 843.959 Neighbor list builds = 11 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 252.759690207983, Press = 1.82171064446408 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 10.33 | 10.33 | 10.33 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 8000 -2085.0604 -2085.0604 -2150.1562 -2150.1562 251.92754 251.92754 83676.459 83676.459 -46.13442 -46.13442 9000 -2083.5279 -2083.5279 -2148.7555 -2148.7555 252.43751 252.43751 83721.421 83721.421 -43.376164 -43.376164 Loop time of 91.1131 on 1 procs for 1000 steps with 2000 atoms Performance: 0.948 ns/day, 25.309 hours/ns, 10.975 timesteps/s 45.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 89.797 | 89.797 | 89.797 | 0.0 | 98.56 Neigh | 0.9849 | 0.9849 | 0.9849 | 0.0 | 1.08 Comm | 0.13502 | 0.13502 | 0.13502 | 0.0 | 0.15 Output | 2.8133e-05 | 2.8133e-05 | 2.8133e-05 | 0.0 | 0.00 Modify | 0.15991 | 0.15991 | 0.15991 | 0.0 | 0.18 Other | | 0.03577 | | | 0.04 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 12799 ave 12799 max 12799 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 1.6828e+06 ave 1.6828e+06 max 1.6828e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1682802 Ave neighs/atom = 841.401 Neighbor list builds = 11 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 252.887842156575, Press = -1.46203324513043 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 10.33 | 10.33 | 10.33 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 9000 -2083.5279 -2083.5279 -2148.7555 -2148.7555 252.43751 252.43751 83721.421 83721.421 -43.376164 -43.376164 10000 -2085.9886 -2085.9886 -2150.763 -2150.763 250.68371 250.68371 83625.647 83625.647 -36.235573 -36.235573 Loop time of 90.9931 on 1 procs for 1000 steps with 2000 atoms Performance: 0.950 ns/day, 25.276 hours/ns, 10.990 timesteps/s 45.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 89.547 | 89.547 | 89.547 | 0.0 | 98.41 Neigh | 0.9914 | 0.9914 | 0.9914 | 0.0 | 1.09 Comm | 0.17446 | 0.17446 | 0.17446 | 0.0 | 0.19 Output | 2.8133e-05 | 2.8133e-05 | 2.8133e-05 | 0.0 | 0.00 Modify | 0.22349 | 0.22349 | 0.22349 | 0.0 | 0.25 Other | | 0.05621 | | | 0.06 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 12831 ave 12831 max 12831 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 1.68733e+06 ave 1.68733e+06 max 1.68733e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1687328 Ave neighs/atom = 843.664 Neighbor list builds = 12 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 252.842026313906, Press = -2.54268531391642 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 10.33 | 10.33 | 10.33 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 10000 -2085.9886 -2085.9886 -2150.763 -2150.763 250.68371 250.68371 83625.647 83625.647 -36.235573 -36.235573 11000 -2082.0226 -2082.0226 -2148.3419 -2148.3419 256.66259 256.66259 83524.86 83524.86 104.45127 104.45127 Loop time of 91.3698 on 1 procs for 1000 steps with 2000 atoms Performance: 0.946 ns/day, 25.381 hours/ns, 10.945 timesteps/s 45.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 90.16 | 90.16 | 90.16 | 0.0 | 98.68 Neigh | 0.87341 | 0.87341 | 0.87341 | 0.0 | 0.96 Comm | 0.11552 | 0.11552 | 0.11552 | 0.0 | 0.13 Output | 2.7895e-05 | 2.7895e-05 | 2.7895e-05 | 0.0 | 0.00 Modify | 0.18475 | 0.18475 | 0.18475 | 0.0 | 0.20 Other | | 0.03568 | | | 0.04 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 12809 ave 12809 max 12809 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 1.68701e+06 ave 1.68701e+06 max 1.68701e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1687010 Ave neighs/atom = 843.505 Neighbor list builds = 11 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 252.964024250345, Press = -1.34886050202838 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 10.33 | 10.33 | 10.33 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 11000 -2082.0226 -2082.0226 -2148.3419 -2148.3419 256.66259 256.66259 83524.86 83524.86 104.45127 104.45127 12000 -2082.2943 -2082.2943 -2148.236 -2148.236 255.20107 255.20107 83669.373 83669.373 3.6080853 3.6080853 Loop time of 90.0761 on 1 procs for 1000 steps with 2000 atoms Performance: 0.959 ns/day, 25.021 hours/ns, 11.102 timesteps/s 46.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 88.746 | 88.746 | 88.746 | 0.0 | 98.52 Neigh | 1.0744 | 1.0744 | 1.0744 | 0.0 | 1.19 Comm | 0.094947 | 0.094947 | 0.094947 | 0.0 | 0.11 Output | 2.9087e-05 | 2.9087e-05 | 2.9087e-05 | 0.0 | 0.00 Modify | 0.14449 | 0.14449 | 0.14449 | 0.0 | 0.16 Other | | 0.01582 | | | 0.02 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 12803 ave 12803 max 12803 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 1.69219e+06 ave 1.69219e+06 max 1.69219e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1692190 Ave neighs/atom = 846.095 Neighbor list builds = 11 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 253.136244157258, Press = 1.8732926464342 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 10.33 | 10.33 | 10.33 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 12000 -2082.2943 -2082.2943 -2148.236 -2148.236 255.20107 255.20107 83669.373 83669.373 3.6080853 3.6080853 13000 -2086.1381 -2086.1381 -2151.0063 -2151.0063 251.0467 251.0467 84055.891 84055.891 -315.93145 -315.93145 Loop time of 90.1049 on 1 procs for 1000 steps with 2000 atoms Performance: 0.959 ns/day, 25.029 hours/ns, 11.098 timesteps/s 45.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 88.704 | 88.704 | 88.704 | 0.0 | 98.44 Neigh | 1.0307 | 1.0307 | 1.0307 | 0.0 | 1.14 Comm | 0.18053 | 0.18053 | 0.18053 | 0.0 | 0.20 Output | 2.2888e-05 | 2.2888e-05 | 2.2888e-05 | 0.0 | 0.00 Modify | 0.14449 | 0.14449 | 0.14449 | 0.0 | 0.16 Other | | 0.04562 | | | 0.05 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 12831 ave 12831 max 12831 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 1.68259e+06 ave 1.68259e+06 max 1.68259e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1682590 Ave neighs/atom = 841.295 Neighbor list builds = 12 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 252.795713198208, Press = 0.0531387620887519 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 10.33 | 10.33 | 10.33 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 13000 -2086.1381 -2086.1381 -2151.0063 -2151.0063 251.0467 251.0467 84055.891 84055.891 -315.93145 -315.93145 14000 -2079.3195 -2079.3195 -2146.2357 -2146.2357 258.9728 258.9728 83795.931 83795.931 -41.045211 -41.045211 Loop time of 91.0624 on 1 procs for 1000 steps with 2000 atoms Performance: 0.949 ns/day, 25.295 hours/ns, 10.981 timesteps/s 45.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 89.615 | 89.615 | 89.615 | 0.0 | 98.41 Neigh | 1.1112 | 1.1112 | 1.1112 | 0.0 | 1.22 Comm | 0.13531 | 0.13531 | 0.13531 | 0.0 | 0.15 Output | 2.7895e-05 | 2.7895e-05 | 2.7895e-05 | 0.0 | 0.00 Modify | 0.16515 | 0.16515 | 0.16515 | 0.0 | 0.18 Other | | 0.03569 | | | 0.04 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 12803 ave 12803 max 12803 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 1.68176e+06 ave 1.68176e+06 max 1.68176e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1681758 Ave neighs/atom = 840.879 Neighbor list builds = 12 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 252.860880686736, Press = -1.01772801118691 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 10.33 | 10.33 | 10.33 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 14000 -2079.3195 -2079.3195 -2146.2357 -2146.2357 258.9728 258.9728 83795.931 83795.931 -41.045211 -41.045211 15000 -2083.7106 -2083.7106 -2149.5254 -2149.5254 254.71006 254.71006 83554.781 83554.781 57.696485 57.696485 Loop time of 86.5088 on 1 procs for 1000 steps with 2000 atoms Performance: 0.999 ns/day, 24.030 hours/ns, 11.560 timesteps/s 48.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 85.138 | 85.138 | 85.138 | 0.0 | 98.42 Neigh | 1.1067 | 1.1067 | 1.1067 | 0.0 | 1.28 Comm | 0.097522 | 0.097522 | 0.097522 | 0.0 | 0.11 Output | 7.7963e-05 | 7.7963e-05 | 7.7963e-05 | 0.0 | 0.00 Modify | 0.1504 | 0.1504 | 0.1504 | 0.0 | 0.17 Other | | 0.01577 | | | 0.02 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 12783 ave 12783 max 12783 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 1.68928e+06 ave 1.68928e+06 max 1.68928e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1689276 Ave neighs/atom = 844.638 Neighbor list builds = 11 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 252.886225558781, Press = 0.424882938387572 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 10.33 | 10.33 | 10.33 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 15000 -2083.7106 -2083.7106 -2149.5254 -2149.5254 254.71006 254.71006 83554.781 83554.781 57.696485 57.696485 16000 -2082.6737 -2082.6737 -2149.8349 -2149.8349 259.92053 259.92053 83798.534 83798.534 -107.47911 -107.47911 Loop time of 75.2519 on 1 procs for 1000 steps with 2000 atoms Performance: 1.148 ns/day, 20.903 hours/ns, 13.289 timesteps/s 55.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 74.081 | 74.081 | 74.081 | 0.0 | 98.44 Neigh | 0.85387 | 0.85387 | 0.85387 | 0.0 | 1.13 Comm | 0.11513 | 0.11513 | 0.11513 | 0.0 | 0.15 Output | 2.8133e-05 | 2.8133e-05 | 2.8133e-05 | 0.0 | 0.00 Modify | 0.14621 | 0.14621 | 0.14621 | 0.0 | 0.19 Other | | 0.05591 | | | 0.07 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 12803 ave 12803 max 12803 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 1.681e+06 ave 1.681e+06 max 1.681e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1680998 Ave neighs/atom = 840.499 Neighbor list builds = 11 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 253.005793853276, Press = -0.796590111874593 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 10.33 | 10.33 | 10.33 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 16000 -2082.6737 -2082.6737 -2149.8349 -2149.8349 259.92053 259.92053 83798.534 83798.534 -107.47911 -107.47911 17000 -2082.7424 -2082.7424 -2147.7984 -2147.7984 251.77328 251.77328 83692.576 83692.576 -17.023585 -17.023585 Loop time of 76.8732 on 1 procs for 1000 steps with 2000 atoms Performance: 1.124 ns/day, 21.354 hours/ns, 13.008 timesteps/s 53.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 75.789 | 75.789 | 75.789 | 0.0 | 98.59 Neigh | 0.86906 | 0.86906 | 0.86906 | 0.0 | 1.13 Comm | 0.074542 | 0.074542 | 0.074542 | 0.0 | 0.10 Output | 4.6968e-05 | 4.6968e-05 | 4.6968e-05 | 0.0 | 0.00 Modify | 0.12481 | 0.12481 | 0.12481 | 0.0 | 0.16 Other | | 0.01581 | | | 0.02 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 12775 ave 12775 max 12775 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 1.68267e+06 ave 1.68267e+06 max 1.68267e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1682672 Ave neighs/atom = 841.336 Neighbor list builds = 11 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 252.955312929883, Press = -0.904140110150129 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 10.33 | 10.33 | 10.33 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 17000 -2082.7424 -2082.7424 -2147.7984 -2147.7984 251.77328 251.77328 83692.576 83692.576 -17.023585 -17.023585 18000 -2084.5073 -2084.5073 -2150.7433 -2150.7433 256.33997 256.33997 83266.407 83266.407 231.85923 231.85923 Loop time of 78.6737 on 1 procs for 1000 steps with 2000 atoms Performance: 1.098 ns/day, 21.854 hours/ns, 12.711 timesteps/s 52.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 77.429 | 77.429 | 77.429 | 0.0 | 98.42 Neigh | 0.84638 | 0.84638 | 0.84638 | 0.0 | 1.08 Comm | 0.17806 | 0.17806 | 0.17806 | 0.0 | 0.23 Output | 2.1935e-05 | 2.1935e-05 | 2.1935e-05 | 0.0 | 0.00 Modify | 0.16455 | 0.16455 | 0.16455 | 0.0 | 0.21 Other | | 0.05574 | | | 0.07 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 12827 ave 12827 max 12827 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 1.69251e+06 ave 1.69251e+06 max 1.69251e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1692510 Ave neighs/atom = 846.255 Neighbor list builds = 11 Dangerous builds = 0 if "${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 83635.7875181315 print "LAMMPS calculation completed" LAMMPS calculation completed quit 0