# 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 ${neigh_skin} bin neighbor 2 bin # create a supercell with cubic lattice (fcc, bcc, sc, or diamond) # using 10*10*10 conventional (orthogonal) unit cells variable latticeconst_converted equal 3.556477725505829*${_u_distance} variable latticeconst_converted equal 3.556477725505829*1 lattice diamond ${latticeconst_converted} lattice diamond 3.55647772550583 Lattice spacing in x,y,z = 3.5564777 3.5564777 3.5564777 region simbox block 0 10 0 10 0 10 units lattice create_box 1 simbox Created orthogonal box = (0.0000000 0.0000000 0.0000000) to (35.564777 35.564777 35.564777) 1 by 1 by 1 MPI processor grid create_atoms 1 box Created 8000 atoms create_atoms CPU = 0.001 seconds variable mass_converted equal 12.0107*${_u_mass} variable mass_converted equal 12.0107*1 kim_interactions C #=== BEGIN kim_interactions ================================== pair_style kim MEAM_LAMMPS_JeongLee_2020_PtC__MO_716623333967_000 pair_coeff * * C #=== END kim_interactions ==================================== mass 1 ${mass_converted} mass 1 12.0107 # initial volume variable v equal vol # assign formula variable V0 equal ${v} # evaluate initial value variable V0 equal 44984.2287627534 variable V0_metal equal ${V0}/(${_u_distance}*${_u_distance}*${_u_distance}) variable V0_metal equal 44984.2287627534/(${_u_distance}*${_u_distance}*${_u_distance}) variable V0_metal equal 44984.2287627534/(1*${_u_distance}*${_u_distance}) variable V0_metal equal 44984.2287627534/(1*1*${_u_distance}) variable V0_metal equal 44984.2287627534/(1*1*1) variable V0_metal_times1000 equal ${V0_metal}*1000 variable V0_metal_times1000 equal 44984.2287627534*1000 print "Initial system volume: ${V0_metal} Angstroms^3" Initial system volume: 44984.2287627534 Angstroms^3 # set the time step to 0.001 picoseconds variable timestep_converted equal 0.001*${_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 = 6.5 ghost atom cutoff = 6.5 binsize = 3.25, bins = 11 11 11 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6.5 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Per MPI rank memory allocation (min/avg/max) = 11.89 | 11.89 | 11.89 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 0 -58677.576 -58677.576 -58960 -58960 273.15 273.15 44984.229 44984.229 6705.8612 6705.8612 1000 -58370.61 -58370.61 -58651.75 -58651.75 271.90782 271.90782 45234.422 45234.422 3918.1321 3918.1321 Loop time of 255.25 on 1 procs for 1000 steps with 8000 atoms Performance: 0.338 ns/day, 70.903 hours/ns, 3.918 timesteps/s 52.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 254.39 | 254.39 | 254.39 | 0.0 | 99.66 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.1538 | 0.1538 | 0.1538 | 0.0 | 0.06 Output | 5.8e-05 | 5.8e-05 | 5.8e-05 | 0.0 | 0.00 Modify | 0.62832 | 0.62832 | 0.62832 | 0.0 | 0.25 Other | | 0.07562 | | | 0.03 Nlocal: 8000.00 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 12817.0 ave 12817 max 12817 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 1.52000e+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 = 190.00000 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 = ${P}" flag: Temp = 0, Press = 0 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 11.89 | 11.89 | 11.89 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 1000 -58370.61 -58370.61 -58651.75 -58651.75 271.90782 271.90782 45234.422 45234.422 3918.1321 3918.1321 2000 -58399.619 -58399.619 -58674.07 -58674.07 265.43857 265.43857 45241.704 45241.704 1539.1994 1539.1994 Loop time of 266.641 on 1 procs for 1000 steps with 8000 atoms Performance: 0.324 ns/day, 74.067 hours/ns, 3.750 timesteps/s 52.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 265.77 | 265.77 | 265.77 | 0.0 | 99.67 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.14346 | 0.14346 | 0.14346 | 0.0 | 0.05 Output | 4.92e-05 | 4.92e-05 | 4.92e-05 | 0.0 | 0.00 Modify | 0.66892 | 0.66892 | 0.66892 | 0.0 | 0.25 Other | | 0.05588 | | | 0.02 Nlocal: 8000.00 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 12817.0 ave 12817 max 12817 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 1.51991e+06 ave 1.51991e+06 max 1.51991e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1519912 Ave neighs/atom = 189.98900 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 0, Press = 0 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 11.89 | 11.89 | 11.89 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 2000 -58399.619 -58399.619 -58674.07 -58674.07 265.43857 265.43857 45241.704 45241.704 1539.1994 1539.1994 3000 -58387.729 -58387.729 -58670.219 -58670.219 273.21446 273.21446 45257.739 45257.739 501.13732 501.13732 Loop time of 260.586 on 1 procs for 1000 steps with 8000 atoms Performance: 0.332 ns/day, 72.385 hours/ns, 3.838 timesteps/s 53.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 259.76 | 259.76 | 259.76 | 0.0 | 99.68 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.12278 | 0.12278 | 0.12278 | 0.0 | 0.05 Output | 5.91e-05 | 5.91e-05 | 5.91e-05 | 0.0 | 0.00 Modify | 0.66639 | 0.66639 | 0.66639 | 0.0 | 0.26 Other | | 0.03533 | | | 0.01 Nlocal: 8000.00 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 12817.0 ave 12817 max 12817 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 1.51996e+06 ave 1.51996e+06 max 1.51996e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1519964 Ave neighs/atom = 189.99550 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 0, Press = 0 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 11.89 | 11.89 | 11.89 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 3000 -58387.729 -58387.729 -58670.219 -58670.219 273.21446 273.21446 45257.739 45257.739 501.13732 501.13732 4000 -58390.042 -58390.042 -58675.104 -58675.104 275.7019 275.7019 45260.751 45260.751 -179.36771 -179.36771 Loop time of 269.775 on 1 procs for 1000 steps with 8000 atoms Performance: 0.320 ns/day, 74.937 hours/ns, 3.707 timesteps/s 52.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 269.04 | 269.04 | 269.04 | 0.0 | 99.73 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.13417 | 0.13417 | 0.13417 | 0.0 | 0.05 Output | 5.99e-05 | 5.99e-05 | 5.99e-05 | 0.0 | 0.00 Modify | 0.53808 | 0.53808 | 0.53808 | 0.0 | 0.20 Other | | 0.06285 | | | 0.02 Nlocal: 8000.00 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 12817.0 ave 12817 max 12817 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 1.51993e+06 ave 1.51993e+06 max 1.51993e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1519930 Ave neighs/atom = 189.99125 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 0, Press = 0 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 11.89 | 11.89 | 11.89 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 4000 -58390.042 -58390.042 -58675.104 -58675.104 275.7019 275.7019 45260.751 45260.751 -179.36771 -179.36771 5000 -58394.72 -58394.72 -58678.165 -58678.165 274.13723 274.13723 45262.87 45262.87 -569.64131 -569.64131 Loop time of 260.5 on 1 procs for 1000 steps with 8000 atoms Performance: 0.332 ns/day, 72.361 hours/ns, 3.839 timesteps/s 53.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 259.59 | 259.59 | 259.59 | 0.0 | 99.65 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.10914 | 0.10914 | 0.10914 | 0.0 | 0.04 Output | 4.71e-05 | 4.71e-05 | 4.71e-05 | 0.0 | 0.00 Modify | 0.76814 | 0.76814 | 0.76814 | 0.0 | 0.29 Other | | 0.03638 | | | 0.01 Nlocal: 8000.00 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 12817.0 ave 12817 max 12817 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 1.51992e+06 ave 1.51992e+06 max 1.51992e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1519922 Ave neighs/atom = 189.99025 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 272.991589311815, Press = 685.186199659635 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 11.89 | 11.89 | 11.89 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 5000 -58394.72 -58394.72 -58678.165 -58678.165 274.13723 274.13723 45262.87 45262.87 -569.64131 -569.64131 6000 -58385.656 -58385.656 -58673.399 -58673.399 278.29446 278.29446 45288.299 45288.299 -2617.6223 -2617.6223 Loop time of 270.051 on 1 procs for 1000 steps with 8000 atoms Performance: 0.320 ns/day, 75.014 hours/ns, 3.703 timesteps/s 52.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 269.23 | 269.23 | 269.23 | 0.0 | 99.70 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.17751 | 0.17751 | 0.17751 | 0.0 | 0.07 Output | 3.74e-05 | 3.74e-05 | 3.74e-05 | 0.0 | 0.00 Modify | 0.54555 | 0.54555 | 0.54555 | 0.0 | 0.20 Other | | 0.09583 | | | 0.04 Nlocal: 8000.00 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 12817.0 ave 12817 max 12817 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 1.51993e+06 ave 1.51993e+06 max 1.51993e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1519932 Ave neighs/atom = 189.99150 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 272.844045050943, Press = 76.7236020305544 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 11.89 | 11.89 | 11.89 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 6000 -58385.656 -58385.656 -58673.399 -58673.399 278.29446 278.29446 45288.299 45288.299 -2617.6223 -2617.6223 7000 -58395.997 -58395.997 -58677.24 -58677.24 272.00761 272.00761 45293.407 45293.407 -3488.7034 -3488.7034 Loop time of 270.189 on 1 procs for 1000 steps with 8000 atoms Performance: 0.320 ns/day, 75.053 hours/ns, 3.701 timesteps/s 51.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 269.39 | 269.39 | 269.39 | 0.0 | 99.71 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.12331 | 0.12331 | 0.12331 | 0.0 | 0.05 Output | 4.7e-05 | 4.7e-05 | 4.7e-05 | 0.0 | 0.00 Modify | 0.61742 | 0.61742 | 0.61742 | 0.0 | 0.23 Other | | 0.05567 | | | 0.02 Nlocal: 8000.00 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 12817.0 ave 12817 max 12817 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 1.51995e+06 ave 1.51995e+06 max 1.51995e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1519946 Ave neighs/atom = 189.99325 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 273.005753837315, Press = 26.2068534775303 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 11.89 | 11.89 | 11.89 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 7000 -58395.997 -58395.997 -58677.24 -58677.24 272.00761 272.00761 45293.407 45293.407 -3488.7034 -3488.7034 8000 -58387.263 -58387.263 -58670.517 -58670.517 273.95294 273.95294 45281.572 45281.572 -1954.2543 -1954.2543 Loop time of 260.874 on 1 procs for 1000 steps with 8000 atoms Performance: 0.331 ns/day, 72.465 hours/ns, 3.833 timesteps/s 53.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 260.02 | 260.02 | 260.02 | 0.0 | 99.67 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.14407 | 0.14407 | 0.14407 | 0.0 | 0.06 Output | 4.54e-05 | 4.54e-05 | 4.54e-05 | 0.0 | 0.00 Modify | 0.63122 | 0.63122 | 0.63122 | 0.0 | 0.24 Other | | 0.07584 | | | 0.03 Nlocal: 8000.00 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 12817.0 ave 12817 max 12817 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 1.51990e+06 ave 1.5199e+06 max 1.5199e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1519896 Ave neighs/atom = 189.98700 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 273.117361403352, Press = 7.52687380301755 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 11.89 | 11.89 | 11.89 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 8000 -58387.263 -58387.263 -58670.517 -58670.517 273.95294 273.95294 45281.572 45281.572 -1954.2543 -1954.2543 9000 -58392.054 -58392.054 -58673.665 -58673.665 272.36447 272.36447 45269.479 45269.479 -1015.7464 -1015.7464 Loop time of 255.381 on 1 procs for 1000 steps with 8000 atoms Performance: 0.338 ns/day, 70.939 hours/ns, 3.916 timesteps/s 54.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 254.57 | 254.57 | 254.57 | 0.0 | 99.68 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.1032 | 0.1032 | 0.1032 | 0.0 | 0.04 Output | 4.6e-05 | 4.6e-05 | 4.6e-05 | 0.0 | 0.00 Modify | 0.61325 | 0.61325 | 0.61325 | 0.0 | 0.24 Other | | 0.09584 | | | 0.04 Nlocal: 8000.00 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 12817.0 ave 12817 max 12817 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 1.51991e+06 ave 1.51991e+06 max 1.51991e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1519906 Ave neighs/atom = 189.98825 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 273.03638215113, Press = 3.33403166335746 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 11.89 | 11.89 | 11.89 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 9000 -58392.054 -58392.054 -58673.665 -58673.665 272.36447 272.36447 45269.479 45269.479 -1015.7464 -1015.7464 10000 -58393.887 -58393.887 -58676.444 -58676.444 273.27836 273.27836 45267.024 45267.024 -961.1358 -961.1358 Loop time of 242.401 on 1 procs for 1000 steps with 8000 atoms Performance: 0.356 ns/day, 67.334 hours/ns, 4.125 timesteps/s 57.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 241.61 | 241.61 | 241.61 | 0.0 | 99.67 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.10272 | 0.10272 | 0.10272 | 0.0 | 0.04 Output | 3.81e-05 | 3.81e-05 | 3.81e-05 | 0.0 | 0.00 Modify | 0.64337 | 0.64337 | 0.64337 | 0.0 | 0.27 Other | | 0.04652 | | | 0.02 Nlocal: 8000.00 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 12817.0 ave 12817 max 12817 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 1.51992e+06 ave 1.51992e+06 max 1.51992e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1519916 Ave neighs/atom = 189.98950 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 273.126668884891, Press = -0.273061118661614 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 11.89 | 11.89 | 11.89 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 10000 -58393.887 -58393.887 -58676.444 -58676.444 273.27836 273.27836 45267.024 45267.024 -961.1358 -961.1358 11000 -58385.734 -58385.734 -58669.637 -58669.637 274.58101 274.58101 45266.255 45266.255 -320.32331 -320.32331 Loop time of 248.705 on 1 procs for 1000 steps with 8000 atoms Performance: 0.347 ns/day, 69.085 hours/ns, 4.021 timesteps/s 56.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 247.99 | 247.99 | 247.99 | 0.0 | 99.71 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.10517 | 0.10517 | 0.10517 | 0.0 | 0.04 Output | 3.78e-05 | 3.78e-05 | 3.78e-05 | 0.0 | 0.00 Modify | 0.57463 | 0.57463 | 0.57463 | 0.0 | 0.23 Other | | 0.03606 | | | 0.01 Nlocal: 8000.00 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 12817.0 ave 12817 max 12817 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 1.51992e+06 ave 1.51992e+06 max 1.51992e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1519922 Ave neighs/atom = 189.99025 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 273.109465251917, Press = -2.53304565039518 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 11.89 | 11.89 | 11.89 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 11000 -58385.734 -58385.734 -58669.637 -58669.637 274.58101 274.58101 45266.255 45266.255 -320.32331 -320.32331 12000 -58392.596 -58392.596 -58674.269 -58674.269 272.4236 272.4236 45254.759 45254.759 456.57153 456.57153 Loop time of 242.527 on 1 procs for 1000 steps with 8000 atoms Performance: 0.356 ns/day, 67.369 hours/ns, 4.123 timesteps/s 57.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 241.68 | 241.68 | 241.68 | 0.0 | 99.65 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.14349 | 0.14349 | 0.14349 | 0.0 | 0.06 Output | 4.69e-05 | 4.69e-05 | 4.69e-05 | 0.0 | 0.00 Modify | 0.61204 | 0.61204 | 0.61204 | 0.0 | 0.25 Other | | 0.08744 | | | 0.04 Nlocal: 8000.00 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 12817.0 ave 12817 max 12817 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 1.51994e+06 ave 1.51994e+06 max 1.51994e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1519936 Ave neighs/atom = 189.99200 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 273.239321985192, Press = -3.89595464877778 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 11.89 | 11.89 | 11.89 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 12000 -58392.596 -58392.596 -58674.269 -58674.269 272.4236 272.4236 45254.759 45254.759 456.57153 456.57153 13000 -58390.22 -58390.22 -58676.382 -58676.382 276.76511 276.76511 45245.42 45245.42 1308.3245 1308.3245 Loop time of 245.242 on 1 procs for 1000 steps with 8000 atoms Performance: 0.352 ns/day, 68.123 hours/ns, 4.078 timesteps/s 57.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 244.55 | 244.55 | 244.55 | 0.0 | 99.72 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.12679 | 0.12679 | 0.12679 | 0.0 | 0.05 Output | 4.66e-05 | 4.66e-05 | 4.66e-05 | 0.0 | 0.00 Modify | 0.52411 | 0.52411 | 0.52411 | 0.0 | 0.21 Other | | 0.03676 | | | 0.01 Nlocal: 8000.00 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 12817.0 ave 12817 max 12817 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 1.51992e+06 ave 1.51992e+06 max 1.51992e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1519922 Ave neighs/atom = 189.99025 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 273.330285583545, Press = -4.2319619739044 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 11.89 | 11.89 | 11.89 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 13000 -58390.22 -58390.22 -58676.382 -58676.382 276.76511 276.76511 45245.42 45245.42 1308.3245 1308.3245 14000 -58392.619 -58392.619 -58674.303 -58674.303 272.43401 272.43401 45235.453 45235.453 2300.8786 2300.8786 Loop time of 235.144 on 1 procs for 1000 steps with 8000 atoms Performance: 0.367 ns/day, 65.318 hours/ns, 4.253 timesteps/s 59.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 234.6 | 234.6 | 234.6 | 0.0 | 99.77 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.086323 | 0.086323 | 0.086323 | 0.0 | 0.04 Output | 4.42e-05 | 4.42e-05 | 4.42e-05 | 0.0 | 0.00 Modify | 0.42585 | 0.42585 | 0.42585 | 0.0 | 0.18 Other | | 0.03578 | | | 0.02 Nlocal: 8000.00 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 12817.0 ave 12817 max 12817 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 1.51994e+06 ave 1.51994e+06 max 1.51994e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1519936 Ave neighs/atom = 189.99200 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 273.298528815805, Press = -1.89698539206896 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 11.89 | 11.89 | 11.89 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 14000 -58392.619 -58392.619 -58674.303 -58674.303 272.43401 272.43401 45235.453 45235.453 2300.8786 2300.8786 15000 -58389.034 -58389.034 -58669.615 -58669.615 271.36799 271.36799 45230.416 45230.416 3003.3283 3003.3283 Loop time of 217.146 on 1 procs for 1000 steps with 8000 atoms Performance: 0.398 ns/day, 60.318 hours/ns, 4.605 timesteps/s 64.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 216.34 | 216.34 | 216.34 | 0.0 | 99.63 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.14545 | 0.14545 | 0.14545 | 0.0 | 0.07 Output | 4.74e-05 | 4.74e-05 | 4.74e-05 | 0.0 | 0.00 Modify | 0.52749 | 0.52749 | 0.52749 | 0.0 | 0.24 Other | | 0.1322 | | | 0.06 Nlocal: 8000.00 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 12817.0 ave 12817 max 12817 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 1.51993e+06 ave 1.51993e+06 max 1.51993e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1519930 Ave neighs/atom = 189.99125 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 273.30573768871, Press = 1.27091721326979 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 11.89 | 11.89 | 11.89 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 15000 -58389.034 -58389.034 -58669.615 -58669.615 271.36799 271.36799 45230.416 45230.416 3003.3283 3003.3283 16000 -58397.974 -58397.974 -58677.217 -58677.217 270.07335 270.07335 45227.371 45227.371 2816.4614 2816.4614 Loop time of 224.288 on 1 procs for 1000 steps with 8000 atoms Performance: 0.385 ns/day, 62.302 hours/ns, 4.459 timesteps/s 62.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 223.71 | 223.71 | 223.71 | 0.0 | 99.74 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.10285 | 0.10285 | 0.10285 | 0.0 | 0.05 Output | 4.62e-05 | 4.62e-05 | 4.62e-05 | 0.0 | 0.00 Modify | 0.44257 | 0.44257 | 0.44257 | 0.0 | 0.20 Other | | 0.03557 | | | 0.02 Nlocal: 8000.00 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 12817.0 ave 12817 max 12817 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 1.51992e+06 ave 1.51992e+06 max 1.51992e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1519916 Ave neighs/atom = 189.98950 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 273.197543945984, Press = 3.2811141479636 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 11.89 | 11.89 | 11.89 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 16000 -58397.974 -58397.974 -58677.217 -58677.217 270.07335 270.07335 45227.371 45227.371 2816.4614 2816.4614 17000 -58392.842 -58392.842 -58672.103 -58672.103 270.09108 270.09108 45236.83 45236.83 2210.4501 2210.4501 Loop time of 212.488 on 1 procs for 1000 steps with 8000 atoms Performance: 0.407 ns/day, 59.024 hours/ns, 4.706 timesteps/s 65.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 211.87 | 211.87 | 211.87 | 0.0 | 99.71 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.12335 | 0.12335 | 0.12335 | 0.0 | 0.06 Output | 4.83e-05 | 4.83e-05 | 4.83e-05 | 0.0 | 0.00 Modify | 0.41966 | 0.41966 | 0.41966 | 0.0 | 0.20 Other | | 0.07619 | | | 0.04 Nlocal: 8000.00 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 12817.0 ave 12817 max 12817 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 1.51997e+06 ave 1.51997e+06 max 1.51997e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1519968 Ave neighs/atom = 189.99600 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 273.19346087392, Press = 4.62818781840449 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 11.89 | 11.89 | 11.89 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 17000 -58392.842 -58392.842 -58672.103 -58672.103 270.09108 270.09108 45236.83 45236.83 2210.4501 2210.4501 18000 -58387.036 -58387.036 -58672.608 -58672.608 276.19485 276.19485 45247.713 45247.713 1310.4186 1310.4186 Loop time of 209.473 on 1 procs for 1000 steps with 8000 atoms Performance: 0.412 ns/day, 58.187 hours/ns, 4.774 timesteps/s 66.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 208.79 | 208.79 | 208.79 | 0.0 | 99.67 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.18522 | 0.18522 | 0.18522 | 0.0 | 0.09 Output | 3.76e-05 | 3.76e-05 | 3.76e-05 | 0.0 | 0.00 Modify | 0.46427 | 0.46427 | 0.46427 | 0.0 | 0.22 Other | | 0.03584 | | | 0.02 Nlocal: 8000.00 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 12817.0 ave 12817 max 12817 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 1.51993e+06 ave 1.51993e+06 max 1.51993e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1519926 Ave neighs/atom = 189.99075 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 273.211999058379, Press = 5.62620753592441 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 11.89 | 11.89 | 11.89 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 18000 -58387.036 -58387.036 -58672.608 -58672.608 276.19485 276.19485 45247.713 45247.713 1310.4186 1310.4186 19000 -58391.276 -58391.276 -58677.162 -58677.162 276.49823 276.49823 45254.187 45254.187 378.37099 378.37099 Loop time of 250.557 on 1 procs for 1000 steps with 8000 atoms Performance: 0.345 ns/day, 69.599 hours/ns, 3.991 timesteps/s 56.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 249.58 | 249.58 | 249.58 | 0.0 | 99.61 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.18468 | 0.18468 | 0.18468 | 0.0 | 0.07 Output | 3.81e-05 | 3.81e-05 | 3.81e-05 | 0.0 | 0.00 Modify | 0.6991 | 0.6991 | 0.6991 | 0.0 | 0.28 Other | | 0.09574 | | | 0.04 Nlocal: 8000.00 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 12817.0 ave 12817 max 12817 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 1.51996e+06 ave 1.51996e+06 max 1.51996e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1519956 Ave neighs/atom = 189.99450 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 273.258465959066, Press = 5.78962636181487 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 11.89 | 11.89 | 11.89 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 19000 -58391.276 -58391.276 -58677.162 -58677.162 276.49823 276.49823 45254.187 45254.187 378.37099 378.37099 20000 -58388.676 -58388.676 -58677.4 -58677.4 279.24329 279.24329 45267.15 45267.15 -874.95667 -874.95667 Loop time of 259.237 on 1 procs for 1000 steps with 8000 atoms Performance: 0.333 ns/day, 72.010 hours/ns, 3.857 timesteps/s 54.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 258.5 | 258.5 | 258.5 | 0.0 | 99.72 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.12652 | 0.12652 | 0.12652 | 0.0 | 0.05 Output | 4.65e-05 | 4.65e-05 | 4.65e-05 | 0.0 | 0.00 Modify | 0.57171 | 0.57171 | 0.57171 | 0.0 | 0.22 Other | | 0.03657 | | | 0.01 Nlocal: 8000.00 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 12817.0 ave 12817 max 12817 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 1.51994e+06 ave 1.51994e+06 max 1.51994e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1519938 Ave neighs/atom = 189.99225 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 273.194545470769, Press = 6.24066639261662 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 11.89 | 11.89 | 11.89 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 20000 -58388.676 -58388.676 -58677.4 -58677.4 279.24329 279.24329 45267.15 45267.15 -874.95667 -874.95667 21000 -58393.916 -58393.916 -58674.01 -58674.01 270.89569 270.89569 45277.214 45277.214 -1775.4119 -1775.4119 Loop time of 256.341 on 1 procs for 1000 steps with 8000 atoms Performance: 0.337 ns/day, 71.206 hours/ns, 3.901 timesteps/s 54.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 255.65 | 255.65 | 255.65 | 0.0 | 99.73 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.16182 | 0.16182 | 0.16182 | 0.0 | 0.06 Output | 7.92e-05 | 7.92e-05 | 7.92e-05 | 0.0 | 0.00 Modify | 0.49794 | 0.49794 | 0.49794 | 0.0 | 0.19 Other | | 0.03601 | | | 0.01 Nlocal: 8000.00 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 12817.0 ave 12817 max 12817 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 1.51993e+06 ave 1.51993e+06 max 1.51993e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1519932 Ave neighs/atom = 189.99150 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 273.156778948241, Press = 5.00932679324302 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 11.89 | 11.89 | 11.89 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 21000 -58393.916 -58393.916 -58674.01 -58674.01 270.89569 270.89569 45277.214 45277.214 -1775.4119 -1775.4119 22000 -58379.783 -58379.783 -58665.674 -58665.674 276.50335 276.50335 45286.221 45286.221 -2015.5218 -2015.5218 Loop time of 248.68 on 1 procs for 1000 steps with 8000 atoms Performance: 0.347 ns/day, 69.078 hours/ns, 4.021 timesteps/s 56.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 247.9 | 247.9 | 247.9 | 0.0 | 99.68 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.16408 | 0.16408 | 0.16408 | 0.0 | 0.07 Output | 5.35e-05 | 5.35e-05 | 5.35e-05 | 0.0 | 0.00 Modify | 0.52378 | 0.52378 | 0.52378 | 0.0 | 0.21 Other | | 0.09616 | | | 0.04 Nlocal: 8000.00 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 12817.0 ave 12817 max 12817 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 1.51990e+06 ave 1.5199e+06 max 1.5199e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1519902 Ave neighs/atom = 189.98775 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 273.176313418996, Press = 2.6096025232755 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 11.89 | 11.89 | 11.89 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 22000 -58379.783 -58379.783 -58665.674 -58665.674 276.50335 276.50335 45286.221 45286.221 -2015.5218 -2015.5218 23000 -58391.254 -58391.254 -58674.321 -58674.321 273.77187 273.77187 45273.25 45273.25 -1387.7184 -1387.7184 Loop time of 255.352 on 1 procs for 1000 steps with 8000 atoms Performance: 0.338 ns/day, 70.931 hours/ns, 3.916 timesteps/s 54.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 254.57 | 254.57 | 254.57 | 0.0 | 99.70 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.14379 | 0.14379 | 0.14379 | 0.0 | 0.06 Output | 3.91e-05 | 3.91e-05 | 3.91e-05 | 0.0 | 0.00 Modify | 0.59808 | 0.59808 | 0.59808 | 0.0 | 0.23 Other | | 0.03549 | | | 0.01 Nlocal: 8000.00 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 12817.0 ave 12817 max 12817 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 1.51991e+06 ave 1.51991e+06 max 1.51991e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1519912 Ave neighs/atom = 189.98900 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 273.216386068354, Press = 1.27998706779441 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 11.89 | 11.89 | 11.89 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 23000 -58391.254 -58391.254 -58674.321 -58674.321 273.77187 273.77187 45273.25 45273.25 -1387.7184 -1387.7184 24000 -58388.796 -58388.796 -58676.054 -58676.054 277.82506 277.82506 45270.292 45270.292 -1029.3783 -1029.3783 Loop time of 219.83 on 1 procs for 1000 steps with 8000 atoms Performance: 0.393 ns/day, 61.064 hours/ns, 4.549 timesteps/s 63.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 219.2 | 219.2 | 219.2 | 0.0 | 99.71 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.12351 | 0.12351 | 0.12351 | 0.0 | 0.06 Output | 4.67e-05 | 4.67e-05 | 4.67e-05 | 0.0 | 0.00 Modify | 0.45478 | 0.45478 | 0.45478 | 0.0 | 0.21 Other | | 0.05576 | | | 0.03 Nlocal: 8000.00 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 12817.0 ave 12817 max 12817 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 1.51994e+06 ave 1.51994e+06 max 1.51994e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1519938 Ave neighs/atom = 189.99225 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 273.236815792247, Press = 0.985803965570267 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 11.89 | 11.89 | 11.89 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 24000 -58388.796 -58388.796 -58676.054 -58676.054 277.82506 277.82506 45270.292 45270.292 -1029.3783 -1029.3783 25000 -58389.148 -58389.148 -58673.538 -58673.538 275.05169 275.05169 45267.743 45267.743 -698.99375 -698.99375 Loop time of 213.834 on 1 procs for 1000 steps with 8000 atoms Performance: 0.404 ns/day, 59.398 hours/ns, 4.677 timesteps/s 65.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 213.15 | 213.15 | 213.15 | 0.0 | 99.68 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.15425 | 0.15425 | 0.15425 | 0.0 | 0.07 Output | 4.65e-05 | 4.65e-05 | 4.65e-05 | 0.0 | 0.00 Modify | 0.47296 | 0.47296 | 0.47296 | 0.0 | 0.22 Other | | 0.05593 | | | 0.03 Nlocal: 8000.00 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 12817.0 ave 12817 max 12817 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 1.51992e+06 ave 1.51992e+06 max 1.51992e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1519922 Ave neighs/atom = 189.99025 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 273.236788257176, Press = 0.837542767709336 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 11.89 | 11.89 | 11.89 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 25000 -58389.148 -58389.148 -58673.538 -58673.538 275.05169 275.05169 45267.743 45267.743 -698.99375 -698.99375 26000 -58391.363 -58391.363 -58672.241 -58672.241 271.65521 271.65521 45263.69 45263.69 -288.58074 -288.58074 Loop time of 208.652 on 1 procs for 1000 steps with 8000 atoms Performance: 0.414 ns/day, 57.959 hours/ns, 4.793 timesteps/s 67.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 208.02 | 208.02 | 208.02 | 0.0 | 99.70 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.10361 | 0.10361 | 0.10361 | 0.0 | 0.05 Output | 3.83e-05 | 3.83e-05 | 3.83e-05 | 0.0 | 0.00 Modify | 0.45615 | 0.45615 | 0.45615 | 0.0 | 0.22 Other | | 0.07591 | | | 0.04 Nlocal: 8000.00 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 12817.0 ave 12817 max 12817 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 1.51992e+06 ave 1.51992e+06 max 1.51992e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1519924 Ave neighs/atom = 189.99050 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 273.298701001424, Press = 0.467479053323632 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 11.89 | 11.89 | 11.89 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 26000 -58391.363 -58391.363 -58672.241 -58672.241 271.65521 271.65521 45263.69 45263.69 -288.58074 -288.58074 27000 -58390.758 -58390.758 -58672.323 -58672.323 272.31899 272.31899 45259.18 45259.18 70.339217 70.339217 Loop time of 199.532 on 1 procs for 1000 steps with 8000 atoms Performance: 0.433 ns/day, 55.426 hours/ns, 5.012 timesteps/s 70.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 198.87 | 198.87 | 198.87 | 0.0 | 99.67 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.11702 | 0.11702 | 0.11702 | 0.0 | 0.06 Output | 4.71e-05 | 4.71e-05 | 4.71e-05 | 0.0 | 0.00 Modify | 0.47155 | 0.47155 | 0.47155 | 0.0 | 0.24 Other | | 0.07563 | | | 0.04 Nlocal: 8000.00 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 12817.0 ave 12817 max 12817 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 1.51996e+06 ave 1.51996e+06 max 1.51996e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1519958 Ave neighs/atom = 189.99475 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 273.318886873011, Press = 0.567257572169162 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 11.89 | 11.89 | 11.89 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 27000 -58390.758 -58390.758 -58672.323 -58672.323 272.31899 272.31899 45259.18 45259.18 70.339217 70.339217 28000 -58395.358 -58395.358 -58678.129 -58678.129 273.48521 273.48521 45251.413 45251.413 451.87007 451.87007 Loop time of 165.04 on 1 procs for 1000 steps with 8000 atoms Performance: 0.524 ns/day, 45.845 hours/ns, 6.059 timesteps/s 84.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 164.56 | 164.56 | 164.56 | 0.0 | 99.71 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.084497 | 0.084497 | 0.084497 | 0.0 | 0.05 Output | 4.3e-05 | 4.3e-05 | 4.3e-05 | 0.0 | 0.00 Modify | 0.35862 | 0.35862 | 0.35862 | 0.0 | 0.22 Other | | 0.03561 | | | 0.02 Nlocal: 8000.00 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 12817.0 ave 12817 max 12817 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 1.51992e+06 ave 1.51992e+06 max 1.51992e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1519920 Ave neighs/atom = 189.99000 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 273.34404063292, Press = 0.223673891084389 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 11.89 | 11.89 | 11.89 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 28000 -58395.358 -58395.358 -58678.129 -58678.129 273.48521 273.48521 45251.413 45251.413 451.87007 451.87007 29000 -58388.326 -58388.326 -58674.282 -58674.282 276.56606 276.56606 45238.847 45238.847 2070.567 2070.567 Loop time of 161.196 on 1 procs for 1000 steps with 8000 atoms Performance: 0.536 ns/day, 44.777 hours/ns, 6.204 timesteps/s 86.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 160.7 | 160.7 | 160.7 | 0.0 | 99.69 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.123 | 0.123 | 0.123 | 0.0 | 0.08 Output | 4.59e-05 | 4.59e-05 | 4.59e-05 | 0.0 | 0.00 Modify | 0.34088 | 0.34088 | 0.34088 | 0.0 | 0.21 Other | | 0.03544 | | | 0.02 Nlocal: 8000.00 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 12817.0 ave 12817 max 12817 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 1.51995e+06 ave 1.51995e+06 max 1.51995e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1519946 Ave neighs/atom = 189.99325 Neighbor list builds = 0 Dangerous builds = 0 if "${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 45260.0125842998 print "LAMMPS calculation completed" LAMMPS calculation completed quit 0