# 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 ${neigh_skin} bin neighbor 2 bin # create a supercell with cubic lattice (fcc, bcc, sc, or diamond) # using 10*10*10 conventional (orthogonal) unit cells variable latticeconst_converted equal 3.52732940018177*${_u_distance} variable latticeconst_converted equal 3.52732940018177*1 lattice fcc ${latticeconst_converted} lattice fcc 3.52732940018177 Lattice spacing in x,y,z = 3.52733 3.52733 3.52733 region simbox block 0 10 0 10 0 10 units lattice create_box 1 simbox Created orthogonal box = (0 0 0) to (35.2733 35.2733 35.2733) 1 by 1 by 1 MPI processor grid create_atoms 1 box Created 4000 atoms create_atoms CPU = 0.000387907 secs variable mass_converted equal 58.6934*${_u_mass} variable mass_converted equal 58.6934*1 # specify which KIM Model to use pair_style kim Morse_Shifted_GirifalcoWeizer_1959MedCutoff_Ni__MO_758825945924_003 WARNING: KIM Model does not provide `partialParticleVirial'; virial per atom will be zero (src/KIM/pair_kim.cpp:1089) pair_coeff * * Ni mass 1 ${mass_converted} mass 1 58.6934 # initial volume variable v equal vol # assign formula variable V0 equal ${v} # evaluate initial value variable V0 equal 43887.2182781029 variable V0_metal equal ${V0}/(${_u_distance}*${_u_distance}*${_u_distance}) variable V0_metal equal 43887.2182781029/(${_u_distance}*${_u_distance}*${_u_distance}) variable V0_metal equal 43887.2182781029/(1*${_u_distance}*${_u_distance}) variable V0_metal equal 43887.2182781029/(1*1*${_u_distance}) variable V0_metal equal 43887.2182781029/(1*1*1) variable V0_metal_times1000 equal ${V0_metal}*1000 variable V0_metal_times1000 equal 43887.2182781029*1000 print "Initial system volume: ${V0_metal} Angstroms^3" Initial system volume: 43887.2182781029 Angstroms^3 # set the time step to 0.001 picoseconds variable timestep_converted equal 0.001*${_u_time} variable timestep_converted equal 0.001*1 timestep ${timestep_converted} timestep 0.001 variable temp_converted equal 273.15*${_u_temperature} variable temp_converted equal 273.15*1 variable Tdamp_converted equal 0.1*${_u_time} variable Tdamp_converted equal 0.1*1 variable press_converted equal 0.0*${_u_pressure} variable press_converted equal 0.0*1 variable Pdamp_converted equal 1*${_u_time} variable Pdamp_converted equal 1*1 # create initial velocities consistent with the chosen temperature velocity all create ${temp_converted} 17 mom yes rot yes velocity all create 273.15 17 mom yes rot yes # set NPT ensemble for all atoms fix ensemble all npt temp ${temp_converted} ${temp_converted} ${Tdamp_converted} iso ${press_converted} ${press_converted} ${Pdamp_converted} fix ensemble all npt temp 273.15 ${temp_converted} ${Tdamp_converted} iso ${press_converted} ${press_converted} ${Pdamp_converted} fix ensemble all npt temp 273.15 273.15 ${Tdamp_converted} iso ${press_converted} ${press_converted} ${Pdamp_converted} fix ensemble all npt temp 273.15 273.15 0.1 iso ${press_converted} ${press_converted} ${Pdamp_converted} fix ensemble all npt temp 273.15 273.15 0.1 iso 0 ${press_converted} ${Pdamp_converted} fix ensemble all npt temp 273.15 273.15 0.1 iso 0 0 ${Pdamp_converted} fix ensemble all npt temp 273.15 273.15 0.1 iso 0 0 1 # compute the time averages of pressure, temperature, and volume, respectively # ignore the first 5000 timesteps variable etotal_metal equal etotal/${_u_energy} variable etotal_metal equal etotal/1 variable pe_metal equal pe/${_u_energy} variable pe_metal equal pe/1 variable T_metal equal temp/${_u_temperature} variable T_metal equal temp/1 variable V_metal equal vol/(${_u_distance}*${_u_distance}*${_u_distance}) variable V_metal equal vol/(1*${_u_distance}*${_u_distance}) variable V_metal equal vol/(1*1*${_u_distance}) variable V_metal equal vol/(1*1*1) variable P_metal equal press/${_u_pressure} variable P_metal equal press/1 fix avgmyTemp all ave/time 5 20 100 v_T_metal ave running start 5000 fix avgmyPress all ave/time 5 20 100 v_P_metal ave running start 5000 fix avgmyVol all ave/time 5 20 100 v_V_metal ave running start 5000 # extract fix quantities into variables so they can be used in if-else logic later. variable T equal f_avgmyTemp variable P equal f_avgmyPress variable V equal f_avgmyVol # set error bounds for temperature and pressure in original metal units (K and bar) variable T_low equal "273.15 - 0.2" variable T_up equal "273.15 + 0.2" variable P_low equal "0.0 - 0.2" variable P_up equal "0.0 + 0.2" # print to logfile every 1000 timesteps thermo_style custom step etotal v_etotal_metal pe v_pe_metal temp v_T_metal vol v_V_metal press v_P_metal thermo 1000 # Run a simulation for at most 2000*1000 timesteps. At each 1000th time step, check # whether the temperature and pressure have converged. If yes, break. label top variable a loop 2000 run 1000 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 10.1329 ghost atom cutoff = 10.1329 binsize = 5.06647, bins = 7 7 7 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 10.1329 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Per MPI rank memory allocation (min/avg/max) = 9.433 | 9.433 | 9.433 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 0 -16634.675 -16634.675 -16775.869 -16775.869 273.15 273.15 43887.218 43887.218 3436.3456 3436.3456 1000 -16484.884 -16484.884 -16633.077 -16633.077 286.6892 286.6892 44258.764 44258.764 -1702.1839 -1702.1839 Loop time of 67.2381 on 1 procs for 1000 steps with 4000 atoms Performance: 1.285 ns/day, 18.677 hours/ns, 14.873 timesteps/s 40.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 66.555 | 66.555 | 66.555 | 0.0 | 98.98 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.25208 | 0.25208 | 0.25208 | 0.0 | 0.37 Output | 4.6968e-05 | 4.6968e-05 | 4.6968e-05 | 0.0 | 0.00 Modify | 0.40594 | 0.40594 | 0.40594 | 0.0 | 0.60 Other | | 0.02454 | | | 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: 1.52e+06 ave 1.52e+06 max 1.52e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1520000 Ave neighs/atom = 380 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 = ${P}" flag: Temp = 0, Press = 0 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 9.435 | 9.435 | 9.435 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 1000 -16484.884 -16484.884 -16633.077 -16633.077 286.6892 286.6892 44258.764 44258.764 -1702.1839 -1702.1839 2000 -16493.867 -16493.867 -16637.516 -16637.516 277.898 277.898 44203.366 44203.366 180.49289 180.49289 Loop time of 67.5843 on 1 procs for 1000 steps with 4000 atoms Performance: 1.278 ns/day, 18.773 hours/ns, 14.796 timesteps/s 41.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 67 | 67 | 67 | 0.0 | 99.14 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.1936 | 0.1936 | 0.1936 | 0.0 | 0.29 Output | 4.3869e-05 | 4.3869e-05 | 4.3869e-05 | 0.0 | 0.00 Modify | 0.34554 | 0.34554 | 0.34554 | 0.0 | 0.51 Other | | 0.04515 | | | 0.07 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10895 ave 10895 max 10895 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 1.51948e+06 ave 1.51948e+06 max 1.51948e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1519480 Ave neighs/atom = 379.87 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 0, Press = 0 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 9.435 | 9.435 | 9.435 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 2000 -16493.867 -16493.867 -16637.516 -16637.516 277.898 277.898 44203.366 44203.366 180.49289 180.49289 3000 -16491.001 -16491.001 -16636.551 -16636.551 281.5762 281.5762 44200.276 44200.276 417.36683 417.36683 Loop time of 67.2792 on 1 procs for 1000 steps with 4000 atoms Performance: 1.284 ns/day, 18.689 hours/ns, 14.863 timesteps/s 41.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 66.803 | 66.803 | 66.803 | 0.0 | 99.29 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.1517 | 0.1517 | 0.1517 | 0.0 | 0.23 Output | 4.2915e-05 | 4.2915e-05 | 4.2915e-05 | 0.0 | 0.00 Modify | 0.3008 | 0.3008 | 0.3008 | 0.0 | 0.45 Other | | 0.02405 | | | 0.04 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10895 ave 10895 max 10895 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 1.51986e+06 ave 1.51986e+06 max 1.51986e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1519864 Ave neighs/atom = 379.966 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 0, Press = 0 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 9.435 | 9.435 | 9.435 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 3000 -16491.001 -16491.001 -16636.551 -16636.551 281.5762 281.5762 44200.276 44200.276 417.36683 417.36683 4000 -16491.592 -16491.592 -16635.933 -16635.933 279.23633 279.23633 44225.361 44225.361 -596.77252 -596.77252 Loop time of 68.9372 on 1 procs for 1000 steps with 4000 atoms Performance: 1.253 ns/day, 19.149 hours/ns, 14.506 timesteps/s 40.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 68.42 | 68.42 | 68.42 | 0.0 | 99.25 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.13072 | 0.13072 | 0.13072 | 0.0 | 0.19 Output | 4.4107e-05 | 4.4107e-05 | 4.4107e-05 | 0.0 | 0.00 Modify | 0.34228 | 0.34228 | 0.34228 | 0.0 | 0.50 Other | | 0.04391 | | | 0.06 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10895 ave 10895 max 10895 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 1.52003e+06 ave 1.52003e+06 max 1.52003e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1520032 Ave neighs/atom = 380.008 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 0, Press = 0 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 9.435 | 9.435 | 9.435 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 4000 -16491.592 -16491.592 -16635.933 -16635.933 279.23633 279.23633 44225.361 44225.361 -596.77252 -596.77252 5000 -16491.828 -16491.828 -16634.024 -16634.024 275.0878 275.0878 44197.29 44197.29 602.24571 602.24571 Loop time of 66.4087 on 1 procs for 1000 steps with 4000 atoms Performance: 1.301 ns/day, 18.447 hours/ns, 15.058 timesteps/s 41.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 65.635 | 65.635 | 65.635 | 0.0 | 98.84 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.21669 | 0.21669 | 0.21669 | 0.0 | 0.33 Output | 5.1975e-05 | 5.1975e-05 | 5.1975e-05 | 0.0 | 0.00 Modify | 0.4925 | 0.4925 | 0.4925 | 0.0 | 0.74 Other | | 0.06434 | | | 0.10 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10895 ave 10895 max 10895 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 1.51984e+06 ave 1.51984e+06 max 1.51984e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1519842 Ave neighs/atom = 379.961 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 274.214034840399, Press = -376.093497544663 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 9.435 | 9.435 | 9.435 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 5000 -16491.828 -16491.828 -16634.024 -16634.024 275.0878 275.0878 44197.29 44197.29 602.24571 602.24571 6000 -16491.175 -16491.175 -16634.476 -16634.476 277.22678 277.22678 44203.963 44203.963 350.09942 350.09942 Loop time of 67.3941 on 1 procs for 1000 steps with 4000 atoms Performance: 1.282 ns/day, 18.721 hours/ns, 14.838 timesteps/s 41.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 66.748 | 66.748 | 66.748 | 0.0 | 99.04 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.17261 | 0.17261 | 0.17261 | 0.0 | 0.26 Output | 3.1948e-05 | 3.1948e-05 | 3.1948e-05 | 0.0 | 0.00 Modify | 0.42877 | 0.42877 | 0.42877 | 0.0 | 0.64 Other | | 0.04421 | | | 0.07 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10895 ave 10895 max 10895 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 1.51987e+06 ave 1.51987e+06 max 1.51987e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1519866 Ave neighs/atom = 379.966 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 272.744033970887, Press = 28.7225103841906 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 9.435 | 9.435 | 9.435 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 6000 -16491.175 -16491.175 -16634.476 -16634.476 277.22678 277.22678 44203.963 44203.963 350.09942 350.09942 7000 -16493.075 -16493.075 -16633.361 -16633.361 271.39212 271.39212 44257.787 44257.787 -1848.5487 -1848.5487 Loop time of 67.6027 on 1 procs for 1000 steps with 4000 atoms Performance: 1.278 ns/day, 18.779 hours/ns, 14.792 timesteps/s 41.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 66.853 | 66.853 | 66.853 | 0.0 | 98.89 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.21236 | 0.21236 | 0.21236 | 0.0 | 0.31 Output | 2.5988e-05 | 2.5988e-05 | 2.5988e-05 | 0.0 | 0.00 Modify | 0.47337 | 0.47337 | 0.47337 | 0.0 | 0.70 Other | | 0.064 | | | 0.09 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10895 ave 10895 max 10895 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 1.52002e+06 ave 1.52002e+06 max 1.52002e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1520022 Ave neighs/atom = 380.005 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 273.203138661207, Press = -31.1971731827117 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 9.435 | 9.435 | 9.435 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 7000 -16493.075 -16493.075 -16633.361 -16633.361 271.39212 271.39212 44257.787 44257.787 -1848.5487 -1848.5487 8000 -16493.008 -16493.008 -16633.683 -16633.683 272.14388 272.14388 44169.484 44169.484 1787.6833 1787.6833 Loop time of 67.8993 on 1 procs for 1000 steps with 4000 atoms Performance: 1.272 ns/day, 18.861 hours/ns, 14.728 timesteps/s 41.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 67.232 | 67.232 | 67.232 | 0.0 | 99.02 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.17334 | 0.17334 | 0.17334 | 0.0 | 0.26 Output | 2.5988e-05 | 2.5988e-05 | 2.5988e-05 | 0.0 | 0.00 Modify | 0.44965 | 0.44965 | 0.44965 | 0.0 | 0.66 Other | | 0.04416 | | | 0.07 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10895 ave 10895 max 10895 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 1.51952e+06 ave 1.51952e+06 max 1.51952e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1519524 Ave neighs/atom = 379.881 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 273.25201205498, Press = -7.86416941630342 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 9.435 | 9.435 | 9.435 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 8000 -16493.008 -16493.008 -16633.683 -16633.683 272.14388 272.14388 44169.484 44169.484 1787.6833 1787.6833 9000 -16491.627 -16491.627 -16635.497 -16635.497 278.32604 278.32604 44221.799 44221.799 -406.0495 -406.0495 Loop time of 67.2684 on 1 procs for 1000 steps with 4000 atoms Performance: 1.284 ns/day, 18.686 hours/ns, 14.866 timesteps/s 41.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 66.649 | 66.649 | 66.649 | 0.0 | 99.08 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.1946 | 0.1946 | 0.1946 | 0.0 | 0.29 Output | 3.4094e-05 | 3.4094e-05 | 3.4094e-05 | 0.0 | 0.00 Modify | 0.35036 | 0.35036 | 0.35036 | 0.0 | 0.52 Other | | 0.07419 | | | 0.11 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10895 ave 10895 max 10895 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 1.5203e+06 ave 1.5203e+06 max 1.5203e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1520298 Ave neighs/atom = 380.075 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 273.30400246279, Press = -2.36424554495014 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 9.435 | 9.435 | 9.435 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 9000 -16491.627 -16491.627 -16635.497 -16635.497 278.32604 278.32604 44221.799 44221.799 -406.0495 -406.0495 10000 -16489.582 -16489.582 -16632.479 -16632.479 276.44289 276.44289 44217.982 44217.982 -68.906637 -68.906637 Loop time of 66.8856 on 1 procs for 1000 steps with 4000 atoms Performance: 1.292 ns/day, 18.579 hours/ns, 14.951 timesteps/s 41.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 66.268 | 66.268 | 66.268 | 0.0 | 99.08 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.20244 | 0.20244 | 0.20244 | 0.0 | 0.30 Output | 3.4809e-05 | 3.4809e-05 | 3.4809e-05 | 0.0 | 0.00 Modify | 0.37012 | 0.37012 | 0.37012 | 0.0 | 0.55 Other | | 0.04489 | | | 0.07 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10895 ave 10895 max 10895 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 1.5198e+06 ave 1.5198e+06 max 1.5198e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1519798 Ave neighs/atom = 379.95 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 273.018608943372, Press = -5.77468624088244 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 9.435 | 9.435 | 9.435 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 10000 -16489.582 -16489.582 -16632.479 -16632.479 276.44289 276.44289 44217.982 44217.982 -68.906637 -68.906637 11000 -16492 -16492 -16632.697 -16632.697 272.18714 272.18714 44203.303 44203.303 442.6456 442.6456 Loop time of 67.7972 on 1 procs for 1000 steps with 4000 atoms Performance: 1.274 ns/day, 18.833 hours/ns, 14.750 timesteps/s 41.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 67.249 | 67.249 | 67.249 | 0.0 | 99.19 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.20312 | 0.20312 | 0.20312 | 0.0 | 0.30 Output | 2.5988e-05 | 2.5988e-05 | 2.5988e-05 | 0.0 | 0.00 Modify | 0.32104 | 0.32104 | 0.32104 | 0.0 | 0.47 Other | | 0.02436 | | | 0.04 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10895 ave 10895 max 10895 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 1.51969e+06 ave 1.51969e+06 max 1.51969e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1519692 Ave neighs/atom = 379.923 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 273.08171278104, Press = -3.80435053062184 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 9.435 | 9.435 | 9.435 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 11000 -16492 -16492 -16632.697 -16632.697 272.18714 272.18714 44203.303 44203.303 442.6456 442.6456 12000 -16490.248 -16490.248 -16630.795 -16630.795 271.89598 271.89598 44230.078 44230.078 -531.84783 -531.84783 Loop time of 67.2705 on 1 procs for 1000 steps with 4000 atoms Performance: 1.284 ns/day, 18.686 hours/ns, 14.865 timesteps/s 41.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 66.574 | 66.574 | 66.574 | 0.0 | 98.96 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.15143 | 0.15143 | 0.15143 | 0.0 | 0.23 Output | 3.1948e-05 | 3.1948e-05 | 3.1948e-05 | 0.0 | 0.00 Modify | 0.48109 | 0.48109 | 0.48109 | 0.0 | 0.72 Other | | 0.06422 | | | 0.10 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10895 ave 10895 max 10895 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 1.52002e+06 ave 1.52002e+06 max 1.52002e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1520016 Ave neighs/atom = 380.004 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 273.313861473686, Press = -1.65111115128937 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 9.435 | 9.435 | 9.435 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 12000 -16490.248 -16490.248 -16630.795 -16630.795 271.89598 271.89598 44230.078 44230.078 -531.84783 -531.84783 13000 -16490.617 -16490.617 -16634.116 -16634.116 277.60798 277.60798 44217.693 44217.693 -186.61905 -186.61905 Loop time of 66.831 on 1 procs for 1000 steps with 4000 atoms Performance: 1.293 ns/day, 18.564 hours/ns, 14.963 timesteps/s 41.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 66.2 | 66.2 | 66.2 | 0.0 | 99.06 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.19133 | 0.19133 | 0.19133 | 0.0 | 0.29 Output | 3.4094e-05 | 3.4094e-05 | 3.4094e-05 | 0.0 | 0.00 Modify | 0.38575 | 0.38575 | 0.38575 | 0.0 | 0.58 Other | | 0.05348 | | | 0.08 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10895 ave 10895 max 10895 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 1.51989e+06 ave 1.51989e+06 max 1.51989e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1519890 Ave neighs/atom = 379.973 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 273.222874081708, Press = -7.61144054039723 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 9.435 | 9.435 | 9.435 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 13000 -16490.617 -16490.617 -16634.116 -16634.116 277.60798 277.60798 44217.693 44217.693 -186.61905 -186.61905 14000 -16492.35 -16492.35 -16631.019 -16631.019 268.26468 268.26468 44174.148 44174.148 1724.0695 1724.0695 Loop time of 67.3463 on 1 procs for 1000 steps with 4000 atoms Performance: 1.283 ns/day, 18.707 hours/ns, 14.849 timesteps/s 41.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 66.654 | 66.654 | 66.654 | 0.0 | 98.97 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.14298 | 0.14298 | 0.14298 | 0.0 | 0.21 Output | 3.2902e-05 | 3.2902e-05 | 3.2902e-05 | 0.0 | 0.00 Modify | 0.46936 | 0.46936 | 0.46936 | 0.0 | 0.70 Other | | 0.07993 | | | 0.12 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10895 ave 10895 max 10895 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 1.51986e+06 ave 1.51986e+06 max 1.51986e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1519856 Ave neighs/atom = 379.964 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 273.126658365829, Press = 0.982610435683894 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 9.435 | 9.435 | 9.435 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 14000 -16492.35 -16492.35 -16631.019 -16631.019 268.26468 268.26468 44174.148 44174.148 1724.0695 1724.0695 15000 -16489.364 -16489.364 -16628.365 -16628.365 268.90675 268.90675 44267.196 44267.196 -1921.4266 -1921.4266 Loop time of 70.8324 on 1 procs for 1000 steps with 4000 atoms Performance: 1.220 ns/day, 19.676 hours/ns, 14.118 timesteps/s 40.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 70.142 | 70.142 | 70.142 | 0.0 | 99.03 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.15339 | 0.15339 | 0.15339 | 0.0 | 0.22 Output | 3.5048e-05 | 3.5048e-05 | 3.5048e-05 | 0.0 | 0.00 Modify | 0.48482 | 0.48482 | 0.48482 | 0.0 | 0.68 Other | | 0.05208 | | | 0.07 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10895 ave 10895 max 10895 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 1.52037e+06 ave 1.52037e+06 max 1.52037e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1520374 Ave neighs/atom = 380.094 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 272.985530029309, Press = -1.98875852263084 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 9.435 | 9.435 | 9.435 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 15000 -16489.364 -16489.364 -16628.365 -16628.365 268.90675 268.90675 44267.196 44267.196 -1921.4266 -1921.4266 16000 -16492.106 -16492.106 -16633.915 -16633.915 274.33973 274.33973 44192.166 44192.166 857.76455 857.76455 Loop time of 71.2468 on 1 procs for 1000 steps with 4000 atoms Performance: 1.213 ns/day, 19.791 hours/ns, 14.036 timesteps/s 40.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 70.608 | 70.608 | 70.608 | 0.0 | 99.10 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.24498 | 0.24498 | 0.24498 | 0.0 | 0.34 Output | 2.5988e-05 | 2.5988e-05 | 2.5988e-05 | 0.0 | 0.00 Modify | 0.32907 | 0.32907 | 0.32907 | 0.0 | 0.46 Other | | 0.06483 | | | 0.09 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10895 ave 10895 max 10895 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 1.51936e+06 ave 1.51936e+06 max 1.51936e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1519360 Ave neighs/atom = 379.84 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 273.035086280746, Press = -5.11901608972386 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 9.435 | 9.435 | 9.435 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 16000 -16492.106 -16492.106 -16633.915 -16633.915 274.33973 274.33973 44192.166 44192.166 857.76455 857.76455 17000 -16487.518 -16487.518 -16631.043 -16631.043 277.65915 277.65915 44210.854 44210.854 319.27027 319.27027 Loop time of 69.5 on 1 procs for 1000 steps with 4000 atoms Performance: 1.243 ns/day, 19.306 hours/ns, 14.388 timesteps/s 40.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 68.98 | 68.98 | 68.98 | 0.0 | 99.25 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.11319 | 0.11319 | 0.11319 | 0.0 | 0.16 Output | 5.6982e-05 | 5.6982e-05 | 5.6982e-05 | 0.0 | 0.00 Modify | 0.36168 | 0.36168 | 0.36168 | 0.0 | 0.52 Other | | 0.0446 | | | 0.06 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10895 ave 10895 max 10895 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 1.52004e+06 ave 1.52004e+06 max 1.52004e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1520036 Ave neighs/atom = 380.009 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 273.210677323891, Press = -0.569711369939202 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 9.435 | 9.435 | 9.435 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 17000 -16487.518 -16487.518 -16631.043 -16631.043 277.65915 277.65915 44210.854 44210.854 319.27027 319.27027 18000 -16489.98 -16489.98 -16631.183 -16631.183 273.16686 273.16686 44226.108 44226.108 -368.59332 -368.59332 Loop time of 69.4033 on 1 procs for 1000 steps with 4000 atoms Performance: 1.245 ns/day, 19.279 hours/ns, 14.409 timesteps/s 40.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 68.714 | 68.714 | 68.714 | 0.0 | 99.01 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.19326 | 0.19326 | 0.19326 | 0.0 | 0.28 Output | 3.6001e-05 | 3.6001e-05 | 3.6001e-05 | 0.0 | 0.00 Modify | 0.47172 | 0.47172 | 0.47172 | 0.0 | 0.68 Other | | 0.02468 | | | 0.04 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10895 ave 10895 max 10895 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 1.51997e+06 ave 1.51997e+06 max 1.51997e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1519972 Ave neighs/atom = 379.993 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 273.20157224866, Press = -2.62868212980054 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 9.435 | 9.435 | 9.435 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 18000 -16489.98 -16489.98 -16631.183 -16631.183 273.16686 273.16686 44226.108 44226.108 -368.59332 -368.59332 19000 -16495.9 -16495.9 -16637.712 -16637.712 274.34459 274.34459 44194.122 44194.122 497.90909 497.90909 Loop time of 65.9066 on 1 procs for 1000 steps with 4000 atoms Performance: 1.311 ns/day, 18.307 hours/ns, 15.173 timesteps/s 42.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 65.097 | 65.097 | 65.097 | 0.0 | 98.77 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.23216 | 0.23216 | 0.23216 | 0.0 | 0.35 Output | 3.3855e-05 | 3.3855e-05 | 3.3855e-05 | 0.0 | 0.00 Modify | 0.43286 | 0.43286 | 0.43286 | 0.0 | 0.66 Other | | 0.1445 | | | 0.22 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10895 ave 10895 max 10895 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 1.51967e+06 ave 1.51967e+06 max 1.51967e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1519670 Ave neighs/atom = 379.918 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 273.133263645651, Press = -1.6380656645324 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 9.435 | 9.435 | 9.435 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 19000 -16495.9 -16495.9 -16637.712 -16637.712 274.34459 274.34459 44194.122 44194.122 497.90909 497.90909 20000 -16490.237 -16490.237 -16631.404 -16631.404 273.09807 273.09807 44225.35 44225.35 -337.93452 -337.93452 Loop time of 66.2001 on 1 procs for 1000 steps with 4000 atoms Performance: 1.305 ns/day, 18.389 hours/ns, 15.106 timesteps/s 42.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 65.624 | 65.624 | 65.624 | 0.0 | 99.13 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.17349 | 0.17349 | 0.17349 | 0.0 | 0.26 Output | 3.4094e-05 | 3.4094e-05 | 3.4094e-05 | 0.0 | 0.00 Modify | 0.29853 | 0.29853 | 0.29853 | 0.0 | 0.45 Other | | 0.1041 | | | 0.16 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10895 ave 10895 max 10895 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 1.51998e+06 ave 1.51998e+06 max 1.51998e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1519982 Ave neighs/atom = 379.995 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 273.043084788745, Press = -0.50851552247479 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 9.435 | 9.435 | 9.435 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 20000 -16490.237 -16490.237 -16631.404 -16631.404 273.09807 273.09807 44225.35 44225.35 -337.93452 -337.93452 21000 -16493.458 -16493.458 -16634.626 -16634.626 273.09885 273.09885 44224.892 44224.892 -571.45462 -571.45462 Loop time of 69.0885 on 1 procs for 1000 steps with 4000 atoms Performance: 1.251 ns/day, 19.191 hours/ns, 14.474 timesteps/s 41.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 68.467 | 68.467 | 68.467 | 0.0 | 99.10 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.23476 | 0.23476 | 0.23476 | 0.0 | 0.34 Output | 3.1948e-05 | 3.1948e-05 | 3.1948e-05 | 0.0 | 0.00 Modify | 0.34232 | 0.34232 | 0.34232 | 0.0 | 0.50 Other | | 0.0443 | | | 0.06 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10895 ave 10895 max 10895 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 1.51987e+06 ave 1.51987e+06 max 1.51987e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1519874 Ave neighs/atom = 379.969 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 272.973466904863, Press = -4.08581409525629 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 9.435 | 9.435 | 9.435 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 21000 -16493.458 -16493.458 -16634.626 -16634.626 273.09885 273.09885 44224.892 44224.892 -571.45462 -571.45462 22000 -16496.225 -16496.225 -16634.821 -16634.821 268.12217 268.12217 44163.37 44163.37 1895.4223 1895.4223 Loop time of 67.4415 on 1 procs for 1000 steps with 4000 atoms Performance: 1.281 ns/day, 18.734 hours/ns, 14.828 timesteps/s 41.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 66.885 | 66.885 | 66.885 | 0.0 | 99.17 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.13359 | 0.13359 | 0.13359 | 0.0 | 0.20 Output | 3.6001e-05 | 3.6001e-05 | 3.6001e-05 | 0.0 | 0.00 Modify | 0.39894 | 0.39894 | 0.39894 | 0.0 | 0.59 Other | | 0.02396 | | | 0.04 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10895 ave 10895 max 10895 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 1.51971e+06 ave 1.51971e+06 max 1.51971e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1519712 Ave neighs/atom = 379.928 Neighbor list builds = 0 Dangerous builds = 0 if "${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_T273.15.out" else "print 'not_converged' file output/vol_T273.15.out" print '${V}' file output/vol_T273.15.out 44213.930179204 print "LAMMPS calculation completed" LAMMPS calculation completed quit 0