# 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 ${neigh_skin} bin neighbor 2 bin # create a supercell with cubic lattice (fcc, bcc, sc, or diamond) # using 10*10*10 conventional (orthogonal) unit cells variable latticeconst_converted equal 3.620000004768371*${_u_distance} variable latticeconst_converted equal 3.620000004768371*1 lattice fcc ${latticeconst_converted} lattice fcc 3.62000000476837 Lattice spacing in x,y,z = 3.62 3.62 3.62 region simbox block 0 10 0 10 0 10 units lattice create_box 1 simbox Created orthogonal box = (0 0 0) to (36.2 36.2 36.2) 1 by 1 by 1 MPI processor grid create_atoms 1 box Created 4000 atoms create_atoms CPU = 0.0204959 secs variable mass_converted equal 63.546*${_u_mass} variable mass_converted equal 63.546*1 # specify which KIM Model to use pair_style meam/c pair_coeff * * ./SM_316120381362_000-files/b'library.Cu_etesami.meam' Cu ./SM_316120381362_000-files/b'Cu_etesami.meam' Cu mass 1 ${mass_converted} mass 1 63.546 # initial volume variable v equal vol # assign formula variable V0 equal ${v} # evaluate initial value variable V0 equal 47437.9281874599 variable V0_metal equal ${V0}/(${_u_distance}*${_u_distance}*${_u_distance}) variable V0_metal equal 47437.9281874599/(${_u_distance}*${_u_distance}*${_u_distance}) variable V0_metal equal 47437.9281874599/(1*${_u_distance}*${_u_distance}) variable V0_metal equal 47437.9281874599/(1*1*${_u_distance}) variable V0_metal equal 47437.9281874599/(1*1*1) variable V0_metal_times1000 equal ${V0_metal}*1000 variable V0_metal_times1000 equal 47437.9281874599*1000 print "Initial system volume: ${V0_metal} Angstroms^3" Initial system volume: 47437.9281874599 Angstroms^3 # set the time step to 0.001 picoseconds variable timestep_converted equal 0.001*${_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 = 6 ghost atom cutoff = 6 binsize = 3, bins = 13 13 13 2 neighbor lists, perpetual/occasional/extra = 2 0 0 (1) pair meam/c, perpetual attributes: full, newton on pair build: full/bin/atomonly stencil: full/bin/3d bin: standard (2) pair meam/c, perpetual, half/full from (1) attributes: half, newton on pair build: halffull/newton stencil: none bin: none Per MPI rank memory allocation (min/avg/max) = 15.01 | 15.01 | 15.01 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 0 -14029.144 -14029.144 -14160 -14160 253.15 253.15 47437.928 47437.928 2946.3589 2946.3589 1000 -13888.855 -13888.855 -14018.967 -14018.967 251.71084 251.71084 48001.327 48001.327 2296.8864 2296.8864 Loop time of 145.254 on 1 procs for 1000 steps with 4000 atoms Performance: 0.595 ns/day, 40.348 hours/ns, 6.884 timesteps/s 45.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 144.62 | 144.62 | 144.62 | 0.0 | 99.57 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.11972 | 0.11972 | 0.11972 | 0.0 | 0.08 Output | 4.6015e-05 | 4.6015e-05 | 4.6015e-05 | 0.0 | 0.00 Modify | 0.4512 | 0.4512 | 0.4512 | 0.0 | 0.31 Other | | 0.05999 | | | 0.04 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 156000 ave 156000 max 156000 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 312000 ave 312000 max 312000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 312000 Ave neighs/atom = 78 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 = ${P}" flag: Temp = 0, Press = 0 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 15.01 | 15.01 | 15.01 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 1000 -13888.855 -13888.855 -14018.967 -14018.967 251.71084 251.71084 48001.327 48001.327 2296.8864 2296.8864 2000 -13899.952 -13899.952 -14027.793 -14027.793 247.31796 247.31796 48013.721 48013.721 827.53782 827.53782 Loop time of 147.701 on 1 procs for 1000 steps with 4000 atoms Performance: 0.585 ns/day, 41.028 hours/ns, 6.770 timesteps/s 46.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 147.28 | 147.28 | 147.28 | 0.0 | 99.71 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.039643 | 0.039643 | 0.039643 | 0.0 | 0.03 Output | 4.2915e-05 | 4.2915e-05 | 4.2915e-05 | 0.0 | 0.00 Modify | 0.36513 | 0.36513 | 0.36513 | 0.0 | 0.25 Other | | 0.02024 | | | 0.01 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 155585 ave 155585 max 155585 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 311170 ave 311170 max 311170 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 311170 Ave neighs/atom = 77.7925 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 0, Press = 0 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 15.01 | 15.01 | 15.01 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 2000 -13899.952 -13899.952 -14027.793 -14027.793 247.31796 247.31796 48013.721 48013.721 827.53782 827.53782 3000 -13892.932 -13892.932 -14027.816 -14027.816 260.94233 260.94233 48058.236 48058.236 -137.6923 -137.6923 Loop time of 149.773 on 1 procs for 1000 steps with 4000 atoms Performance: 0.577 ns/day, 41.603 hours/ns, 6.677 timesteps/s 45.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 149.3 | 149.3 | 149.3 | 0.0 | 99.68 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.03962 | 0.03962 | 0.03962 | 0.0 | 0.03 Output | 4.3154e-05 | 4.3154e-05 | 4.3154e-05 | 0.0 | 0.00 Modify | 0.37721 | 0.37721 | 0.37721 | 0.0 | 0.25 Other | | 0.05982 | | | 0.04 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 155643 ave 155643 max 155643 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 311286 ave 311286 max 311286 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 311286 Ave neighs/atom = 77.8215 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 0, Press = 0 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 15.01 | 15.01 | 15.01 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 3000 -13892.932 -13892.932 -14027.816 -14027.816 260.94233 260.94233 48058.236 48058.236 -137.6923 -137.6923 4000 -13899.251 -13899.251 -14027.105 -14027.105 247.34199 247.34199 48045.225 48045.225 6.577561 6.577561 Loop time of 151.234 on 1 procs for 1000 steps with 4000 atoms Performance: 0.571 ns/day, 42.009 hours/ns, 6.612 timesteps/s 45.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 150.82 | 150.82 | 150.82 | 0.0 | 99.72 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.079483 | 0.079483 | 0.079483 | 0.0 | 0.05 Output | 4.2915e-05 | 4.2915e-05 | 4.2915e-05 | 0.0 | 0.00 Modify | 0.27689 | 0.27689 | 0.27689 | 0.0 | 0.18 Other | | 0.05977 | | | 0.04 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 155638 ave 155638 max 155638 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 311276 ave 311276 max 311276 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 311276 Ave neighs/atom = 77.819 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 0, Press = 0 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 15.01 | 15.01 | 15.01 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 4000 -13899.251 -13899.251 -14027.105 -14027.105 247.34199 247.34199 48045.225 48045.225 6.577561 6.577561 5000 -13894.891 -13894.891 -14024.717 -14024.717 251.15762 251.15762 48050.071 48050.071 100.38627 100.38627 Loop time of 149.615 on 1 procs for 1000 steps with 4000 atoms Performance: 0.577 ns/day, 41.560 hours/ns, 6.684 timesteps/s 45.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 149.2 | 149.2 | 149.2 | 0.0 | 99.72 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.079667 | 0.079667 | 0.079667 | 0.0 | 0.05 Output | 3.4094e-05 | 3.4094e-05 | 3.4094e-05 | 0.0 | 0.00 Modify | 0.28601 | 0.28601 | 0.28601 | 0.0 | 0.19 Other | | 0.04862 | | | 0.03 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 155613 ave 155613 max 155613 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 311226 ave 311226 max 311226 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 311226 Ave neighs/atom = 77.8065 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 256.481503900173, Press = -134.051057458938 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 15.01 | 15.01 | 15.01 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 5000 -13894.891 -13894.891 -14024.717 -14024.717 251.15762 251.15762 48050.071 48050.071 100.38627 100.38627 6000 -13895.533 -13895.533 -14026.119 -14026.119 252.626 252.626 48083.457 48083.457 -889.16331 -889.16331 Loop time of 147.082 on 1 procs for 1000 steps with 4000 atoms Performance: 0.587 ns/day, 40.856 hours/ns, 6.799 timesteps/s 46.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 146.6 | 146.6 | 146.6 | 0.0 | 99.67 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.11967 | 0.11967 | 0.11967 | 0.0 | 0.08 Output | 3.314e-05 | 3.314e-05 | 3.314e-05 | 0.0 | 0.00 Modify | 0.30225 | 0.30225 | 0.30225 | 0.0 | 0.21 Other | | 0.05992 | | | 0.04 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 155556 ave 155556 max 155556 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 311112 ave 311112 max 311112 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 311112 Ave neighs/atom = 77.778 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 252.901467105914, Press = 27.3480324057749 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 15.01 | 15.01 | 15.01 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 6000 -13895.533 -13895.533 -14026.119 -14026.119 252.626 252.626 48083.457 48083.457 -889.16331 -889.16331 7000 -13898.609 -13898.609 -14030.011 -14030.011 254.2063 254.2063 48066.752 48066.752 -853.03752 -853.03752 Loop time of 151.457 on 1 procs for 1000 steps with 4000 atoms Performance: 0.570 ns/day, 42.071 hours/ns, 6.603 timesteps/s 45.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 150.99 | 150.99 | 150.99 | 0.0 | 99.69 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.10916 | 0.10916 | 0.10916 | 0.0 | 0.07 Output | 3.4094e-05 | 3.4094e-05 | 3.4094e-05 | 0.0 | 0.00 Modify | 0.32147 | 0.32147 | 0.32147 | 0.0 | 0.21 Other | | 0.0398 | | | 0.03 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 155624 ave 155624 max 155624 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 311248 ave 311248 max 311248 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 311248 Ave neighs/atom = 77.812 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 253.318972509603, Press = 19.660551710098 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 15.01 | 15.01 | 15.01 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 7000 -13898.609 -13898.609 -14030.011 -14030.011 254.2063 254.2063 48066.752 48066.752 -853.03752 -853.03752 8000 -13892.328 -13892.328 -14024.976 -14024.976 256.61687 256.61687 48067.581 48067.581 -307.51829 -307.51829 Loop time of 153.934 on 1 procs for 1000 steps with 4000 atoms Performance: 0.561 ns/day, 42.759 hours/ns, 6.496 timesteps/s 44.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 153.41 | 153.41 | 153.41 | 0.0 | 99.66 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.079522 | 0.079522 | 0.079522 | 0.0 | 0.05 Output | 2.5988e-05 | 2.5988e-05 | 2.5988e-05 | 0.0 | 0.00 Modify | 0.40228 | 0.40228 | 0.40228 | 0.0 | 0.26 Other | | 0.0399 | | | 0.03 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 155627 ave 155627 max 155627 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 311254 ave 311254 max 311254 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 311254 Ave neighs/atom = 77.8135 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 253.288553682376, Press = 6.64405474489209 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 15.01 | 15.01 | 15.01 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 8000 -13892.328 -13892.328 -14024.976 -14024.976 256.61687 256.61687 48067.581 48067.581 -307.51829 -307.51829 9000 -13895.181 -13895.181 -14024.977 -14024.977 251.09784 251.09784 48084.703 48084.703 -793.2733 -793.2733 Loop time of 151.612 on 1 procs for 1000 steps with 4000 atoms Performance: 0.570 ns/day, 42.114 hours/ns, 6.596 timesteps/s 45.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 151.14 | 151.14 | 151.14 | 0.0 | 99.69 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.059162 | 0.059162 | 0.059162 | 0.0 | 0.04 Output | 3.3855e-05 | 3.3855e-05 | 3.3855e-05 | 0.0 | 0.00 Modify | 0.3916 | 0.3916 | 0.3916 | 0.0 | 0.26 Other | | 0.01969 | | | 0.01 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 155597 ave 155597 max 155597 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 311194 ave 311194 max 311194 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 311194 Ave neighs/atom = 77.7985 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 253.480641822169, Press = 3.72358810660309 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 15.01 | 15.01 | 15.01 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 9000 -13895.181 -13895.181 -14024.977 -14024.977 251.09784 251.09784 48084.703 48084.703 -793.2733 -793.2733 10000 -13897.105 -13897.105 -14029.316 -14029.316 255.76994 255.76994 48063.785 48063.785 -633.32719 -633.32719 Loop time of 151.397 on 1 procs for 1000 steps with 4000 atoms Performance: 0.571 ns/day, 42.055 hours/ns, 6.605 timesteps/s 45.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 150.98 | 150.98 | 150.98 | 0.0 | 99.72 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.059648 | 0.059648 | 0.059648 | 0.0 | 0.04 Output | 2.5988e-05 | 2.5988e-05 | 2.5988e-05 | 0.0 | 0.00 Modify | 0.30187 | 0.30187 | 0.30187 | 0.0 | 0.20 Other | | 0.05974 | | | 0.04 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 155576 ave 155576 max 155576 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 311152 ave 311152 max 311152 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 311152 Ave neighs/atom = 77.788 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 253.409683824043, Press = 1.3672525672285 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 15.01 | 15.01 | 15.01 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 10000 -13897.105 -13897.105 -14029.316 -14029.316 255.76994 255.76994 48063.785 48063.785 -633.32719 -633.32719 11000 -13899.977 -13899.977 -14029.964 -14029.964 251.46764 251.46764 48055.249 48055.249 -524.60526 -524.60526 Loop time of 148.849 on 1 procs for 1000 steps with 4000 atoms Performance: 0.580 ns/day, 41.347 hours/ns, 6.718 timesteps/s 46.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 148.43 | 148.43 | 148.43 | 0.0 | 99.72 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.099325 | 0.099325 | 0.099325 | 0.0 | 0.07 Output | 3.314e-05 | 3.314e-05 | 3.314e-05 | 0.0 | 0.00 Modify | 0.30176 | 0.30176 | 0.30176 | 0.0 | 0.20 Other | | 0.01983 | | | 0.01 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 155608 ave 155608 max 155608 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 311216 ave 311216 max 311216 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 311216 Ave neighs/atom = 77.804 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 253.098248198994, Press = 0.458420695755544 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 15.01 | 15.01 | 15.01 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 11000 -13899.977 -13899.977 -14029.964 -14029.964 251.46764 251.46764 48055.249 48055.249 -524.60526 -524.60526 12000 -13895.206 -13895.206 -14027 -14027 254.96557 254.96557 48124.476 48124.476 -2200.7059 -2200.7059 Loop time of 149.157 on 1 procs for 1000 steps with 4000 atoms Performance: 0.579 ns/day, 41.433 hours/ns, 6.704 timesteps/s 45.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 148.62 | 148.62 | 148.62 | 0.0 | 99.64 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.12955 | 0.12955 | 0.12955 | 0.0 | 0.09 Output | 2.5988e-05 | 2.5988e-05 | 2.5988e-05 | 0.0 | 0.00 Modify | 0.33093 | 0.33093 | 0.33093 | 0.0 | 0.22 Other | | 0.07969 | | | 0.05 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 155620 ave 155620 max 155620 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 311240 ave 311240 max 311240 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 311240 Ave neighs/atom = 77.81 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 253.123269964932, Press = -0.805086323481922 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 15.01 | 15.01 | 15.01 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 12000 -13895.206 -13895.206 -14027 -14027 254.96557 254.96557 48124.476 48124.476 -2200.7059 -2200.7059 13000 -13899.478 -13899.478 -14026.831 -14026.831 246.37312 246.37312 48111.511 48111.511 -1918.0509 -1918.0509 Loop time of 153.721 on 1 procs for 1000 steps with 4000 atoms Performance: 0.562 ns/day, 42.700 hours/ns, 6.505 timesteps/s 44.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 153.15 | 153.15 | 153.15 | 0.0 | 99.63 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.099324 | 0.099324 | 0.099324 | 0.0 | 0.06 Output | 3.2902e-05 | 3.2902e-05 | 3.2902e-05 | 0.0 | 0.00 Modify | 0.43239 | 0.43239 | 0.43239 | 0.0 | 0.28 Other | | 0.03988 | | | 0.03 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 155560 ave 155560 max 155560 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 311120 ave 311120 max 311120 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 311120 Ave neighs/atom = 77.78 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 253.110136773212, Press = 0.295572365583184 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 15.01 | 15.01 | 15.01 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 13000 -13899.478 -13899.478 -14026.831 -14026.831 246.37312 246.37312 48111.511 48111.511 -1918.0509 -1918.0509 14000 -13893.445 -13893.445 -14026.333 -14026.333 257.07983 257.07983 48087.298 48087.298 -1015.153 -1015.153 Loop time of 149.734 on 1 procs for 1000 steps with 4000 atoms Performance: 0.577 ns/day, 41.593 hours/ns, 6.679 timesteps/s 45.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 149.28 | 149.28 | 149.28 | 0.0 | 99.69 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0539 | 0.0539 | 0.0539 | 0.0 | 0.04 Output | 3.5048e-05 | 3.5048e-05 | 3.5048e-05 | 0.0 | 0.00 Modify | 0.38303 | 0.38303 | 0.38303 | 0.0 | 0.26 Other | | 0.01975 | | | 0.01 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 155612 ave 155612 max 155612 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 311224 ave 311224 max 311224 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 311224 Ave neighs/atom = 77.806 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 253.11356567681, Press = -0.391080729136643 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 15.01 | 15.01 | 15.01 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 14000 -13893.445 -13893.445 -14026.333 -14026.333 257.07983 257.07983 48087.298 48087.298 -1015.153 -1015.153 15000 -13898.976 -13898.976 -14028.25 -14028.25 250.09045 250.09045 48054.02 48054.02 -292.36426 -292.36426 Loop time of 160.367 on 1 procs for 1000 steps with 4000 atoms Performance: 0.539 ns/day, 44.547 hours/ns, 6.236 timesteps/s 42.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 159.73 | 159.73 | 159.73 | 0.0 | 99.60 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.13946 | 0.13946 | 0.13946 | 0.0 | 0.09 Output | 2.5988e-05 | 2.5988e-05 | 2.5988e-05 | 0.0 | 0.00 Modify | 0.48198 | 0.48198 | 0.48198 | 0.0 | 0.30 Other | | 0.01953 | | | 0.01 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 155593 ave 155593 max 155593 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 311186 ave 311186 max 311186 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 311186 Ave neighs/atom = 77.7965 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 253.122908416005, Press = -0.518259310034768 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 15.01 | 15.01 | 15.01 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 15000 -13898.976 -13898.976 -14028.25 -14028.25 250.09045 250.09045 48054.02 48054.02 -292.36426 -292.36426 16000 -13898.289 -13898.289 -14029.373 -14029.373 253.58987 253.58987 48058.147 48058.147 -523.98212 -523.98212 Loop time of 171.223 on 1 procs for 1000 steps with 4000 atoms Performance: 0.505 ns/day, 47.562 hours/ns, 5.840 timesteps/s 40.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 170.56 | 170.56 | 170.56 | 0.0 | 99.61 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.11967 | 0.11967 | 0.11967 | 0.0 | 0.07 Output | 3.0994e-05 | 3.0994e-05 | 3.0994e-05 | 0.0 | 0.00 Modify | 0.52219 | 0.52219 | 0.52219 | 0.0 | 0.30 Other | | 0.01967 | | | 0.01 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 155648 ave 155648 max 155648 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 311296 ave 311296 max 311296 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 311296 Ave neighs/atom = 77.824 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 253.140169060782, Press = -2.58098641787781 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 15.01 | 15.01 | 15.01 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 16000 -13898.289 -13898.289 -14029.373 -14029.373 253.58987 253.58987 48058.147 48058.147 -523.98212 -523.98212 17000 -13896.259 -13896.259 -14026.827 -14026.827 252.59301 252.59301 48085.902 48085.902 -1000.6821 -1000.6821 Loop time of 170.135 on 1 procs for 1000 steps with 4000 atoms Performance: 0.508 ns/day, 47.260 hours/ns, 5.878 timesteps/s 40.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 169.64 | 169.64 | 169.64 | 0.0 | 99.71 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.059167 | 0.059167 | 0.059167 | 0.0 | 0.03 Output | 3.2902e-05 | 3.2902e-05 | 3.2902e-05 | 0.0 | 0.00 Modify | 0.36105 | 0.36105 | 0.36105 | 0.0 | 0.21 Other | | 0.07967 | | | 0.05 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 155629 ave 155629 max 155629 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 311258 ave 311258 max 311258 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 311258 Ave neighs/atom = 77.8145 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 253.08823551387, Press = -1.79485985260293 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 15.01 | 15.01 | 15.01 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 17000 -13896.259 -13896.259 -14026.827 -14026.827 252.59301 252.59301 48085.902 48085.902 -1000.6821 -1000.6821 18000 -13898.886 -13898.886 -14025.989 -14025.989 245.8895 245.8895 48099.988 48099.988 -1409.1738 -1409.1738 Loop time of 172.409 on 1 procs for 1000 steps with 4000 atoms Performance: 0.501 ns/day, 47.891 hours/ns, 5.800 timesteps/s 39.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 171.77 | 171.77 | 171.77 | 0.0 | 99.63 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.11991 | 0.11991 | 0.11991 | 0.0 | 0.07 Output | 3.3855e-05 | 3.3855e-05 | 3.3855e-05 | 0.0 | 0.00 Modify | 0.4964 | 0.4964 | 0.4964 | 0.0 | 0.29 Other | | 0.0199 | | | 0.01 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 155615 ave 155615 max 155615 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 311230 ave 311230 max 311230 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 311230 Ave neighs/atom = 77.8075 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 253.084532048557, Press = -1.33359869003548 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 15.01 | 15.01 | 15.01 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 18000 -13898.886 -13898.886 -14025.989 -14025.989 245.8895 245.8895 48099.988 48099.988 -1409.1738 -1409.1738 19000 -13896.145 -13896.145 -14026.404 -14026.404 251.99613 251.99613 48112.061 48112.061 -1723.883 -1723.883 Loop time of 173.643 on 1 procs for 1000 steps with 4000 atoms Performance: 0.498 ns/day, 48.234 hours/ns, 5.759 timesteps/s 39.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 173.1 | 173.1 | 173.1 | 0.0 | 99.69 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.11936 | 0.11936 | 0.11936 | 0.0 | 0.07 Output | 2.5988e-05 | 2.5988e-05 | 2.5988e-05 | 0.0 | 0.00 Modify | 0.40172 | 0.40172 | 0.40172 | 0.0 | 0.23 Other | | 0.01978 | | | 0.01 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 155564 ave 155564 max 155564 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 311128 ave 311128 max 311128 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 311128 Ave neighs/atom = 77.782 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 253.086311210308, Press = 0.72126149590499 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 15.01 | 15.01 | 15.01 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 19000 -13896.145 -13896.145 -14026.404 -14026.404 251.99613 251.99613 48112.061 48112.061 -1723.883 -1723.883 20000 -13893.795 -13893.795 -14026.74 -14026.74 257.19181 257.19181 48113.897 48113.897 -1836.0838 -1836.0838 Loop time of 173.589 on 1 procs for 1000 steps with 4000 atoms Performance: 0.498 ns/day, 48.219 hours/ns, 5.761 timesteps/s 39.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 172.85 | 172.85 | 172.85 | 0.0 | 99.57 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.17955 | 0.17955 | 0.17955 | 0.0 | 0.10 Output | 3.2902e-05 | 3.2902e-05 | 3.2902e-05 | 0.0 | 0.00 Modify | 0.52157 | 0.52157 | 0.52157 | 0.0 | 0.30 Other | | 0.0398 | | | 0.02 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 155578 ave 155578 max 155578 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 311156 ave 311156 max 311156 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 311156 Ave neighs/atom = 77.789 Neighbor list builds = 0 Dangerous builds = 0 if "${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 48047.56344976 print "LAMMPS calculation completed" LAMMPS calculation completed quit 0