# periodic boundary conditions along all three dimensions boundary p p p # Set neighbor skin variable neigh_skin equal 2.0*${_u_distance} variable neigh_skin equal 2.0*1 neighbor ${neigh_skin} bin neighbor 2 bin # create a supercell with cubic lattice (fcc, bcc, sc, or diamond) # using 10*10*10 conventional (orthogonal) unit cells variable latticeconst_converted equal 4.935544818639755*${_u_distance} variable latticeconst_converted equal 4.935544818639755*1 lattice fcc ${latticeconst_converted} lattice fcc 4.93554481863976 Lattice spacing in x,y,z = 4.93554 4.93554 4.93554 region simbox block 0 10 0 10 0 10 units lattice create_box 1 simbox Created orthogonal box = (0 0 0) to (49.3554 49.3554 49.3554) 1 by 1 by 1 MPI processor grid create_atoms 1 box Created 4000 atoms create_atoms CPU = 0.000725985 secs variable mass_converted equal 207.2*${_u_mass} variable mass_converted equal 207.2*1 kim_interactions Pb #=== BEGIN kim_interactions ================================== pair_style kim Morse_Shifted_GirifalcoWeizer_1959HighCutoff_Pb__MO_370271093517_004 pair_coeff * * Pb #=== END kim_interactions ==================================== mass 1 ${mass_converted} mass 1 207.2 # initial volume variable v equal vol # assign formula variable V0 equal ${v} # evaluate initial value variable V0 equal 120227.910676901 variable V0_metal equal ${V0}/(${_u_distance}*${_u_distance}*${_u_distance}) variable V0_metal equal 120227.910676901/(${_u_distance}*${_u_distance}*${_u_distance}) variable V0_metal equal 120227.910676901/(1*${_u_distance}*${_u_distance}) variable V0_metal equal 120227.910676901/(1*1*${_u_distance}) variable V0_metal equal 120227.910676901/(1*1*1) variable V0_metal_times1000 equal ${V0_metal}*1000 variable V0_metal_times1000 equal 120227.910676901*1000 print "Initial system volume: ${V0_metal} Angstroms^3" Initial system volume: 120227.910676901 Angstroms^3 # set the time step to 0.001 picoseconds variable timestep_converted equal 0.001*${_u_time} variable timestep_converted equal 0.001*1 timestep ${timestep_converted} timestep 0.001 variable temp_converted equal 293.15*${_u_temperature} variable temp_converted equal 293.15*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 293.15 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 293.15 ${temp_converted} ${Tdamp_converted} iso ${press_converted} ${press_converted} ${Pdamp_converted} fix ensemble all npt temp 293.15 293.15 ${Tdamp_converted} iso ${press_converted} ${press_converted} ${Pdamp_converted} fix ensemble all npt temp 293.15 293.15 0.1 iso ${press_converted} ${press_converted} ${Pdamp_converted} fix ensemble all npt temp 293.15 293.15 0.1 iso 0 ${press_converted} ${Pdamp_converted} fix ensemble all npt temp 293.15 293.15 0.1 iso 0 0 ${Pdamp_converted} fix ensemble all npt temp 293.15 293.15 0.1 iso 0 0 1 # compute the time averages of pressure, temperature, and volume, respectively # ignore the first 5000 timesteps variable etotal_metal equal etotal/${_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 "293.15 - 0.2" variable T_up equal "293.15 + 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 = 14.1002 ghost atom cutoff = 14.1002 binsize = 7.0501, bins = 8 8 8 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 14.1002 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Per MPI rank memory allocation (min/avg/max) = 9.436 | 9.436 | 9.436 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 0 -7988.9078 -7988.9078 -8140.4403 -8140.4403 293.15 293.15 120227.91 120227.91 1346.2169 1346.2169 1000 -7818.4729 -7818.4729 -7970.4259 -7970.4259 293.96338 293.96338 122192.92 122192.92 236.64371 236.64371 Loop time of 55.0584 on 1 procs for 1000 steps with 4000 atoms Performance: 1.569 ns/day, 15.294 hours/ns, 18.163 timesteps/s 77.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 54.646 | 54.646 | 54.646 | 0.0 | 99.25 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.10731 | 0.10731 | 0.10731 | 0.0 | 0.19 Output | 5.1022e-05 | 5.1022e-05 | 5.1022e-05 | 0.0 | 0.00 Modify | 0.26273 | 0.26273 | 0.26273 | 0.0 | 0.48 Other | | 0.04257 | | | 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: 1.52e+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 = ${P}" flag: Temp = 0, Press = 0 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 9.438 | 9.438 | 9.438 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 1000 -7818.4729 -7818.4729 -7970.4259 -7970.4259 293.96338 293.96338 122192.92 122192.92 236.64371 236.64371 2000 -7845.2705 -7845.2705 -7989.8743 -7989.8743 279.74586 279.74586 122106.4 122106.4 -205.92061 -205.92061 Loop time of 70.2127 on 1 procs for 1000 steps with 4000 atoms Performance: 1.231 ns/day, 19.504 hours/ns, 14.242 timesteps/s 61.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 69.65 | 69.65 | 69.65 | 0.0 | 99.20 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.12782 | 0.12782 | 0.12782 | 0.0 | 0.18 Output | 4.8876e-05 | 4.8876e-05 | 4.8876e-05 | 0.0 | 0.00 Modify | 0.406 | 0.406 | 0.406 | 0.0 | 0.58 Other | | 0.02873 | | | 0.04 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10895 ave 10895 max 10895 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 1.5051e+06 ave 1.5051e+06 max 1.5051e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1505104 Ave neighs/atom = 376.276 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 0, Press = 0 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 9.438 | 9.438 | 9.438 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 2000 -7845.2705 -7845.2705 -7989.8743 -7989.8743 279.74586 279.74586 122106.4 122106.4 -205.92061 -205.92061 3000 -7829.4585 -7829.4585 -7984.5356 -7984.5356 300.00716 300.00716 122213.48 122213.48 -283.8716 -283.8716 Loop time of 54.3391 on 1 procs for 1000 steps with 4000 atoms Performance: 1.590 ns/day, 15.094 hours/ns, 18.403 timesteps/s 79.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 53.937 | 53.937 | 53.937 | 0.0 | 99.26 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.12208 | 0.12208 | 0.12208 | 0.0 | 0.22 Output | 6.0081e-05 | 6.0081e-05 | 6.0081e-05 | 0.0 | 0.00 Modify | 0.24791 | 0.24791 | 0.24791 | 0.0 | 0.46 Other | | 0.03198 | | | 0.06 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10895 ave 10895 max 10895 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 1.5056e+06 ave 1.5056e+06 max 1.5056e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1505600 Ave neighs/atom = 376.4 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 0, Press = 0 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 9.438 | 9.438 | 9.438 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 3000 -7829.4585 -7829.4585 -7984.5356 -7984.5356 300.00716 300.00716 122213.48 122213.48 -283.8716 -283.8716 4000 -7833.1061 -7833.1061 -7984.6389 -7984.6389 293.15047 293.15047 122159.37 122159.37 -119.01315 -119.01315 Loop time of 59.1049 on 1 procs for 1000 steps with 4000 atoms Performance: 1.462 ns/day, 16.418 hours/ns, 16.919 timesteps/s 72.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 58.652 | 58.652 | 58.652 | 0.0 | 99.23 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.11726 | 0.11726 | 0.11726 | 0.0 | 0.20 Output | 6.0081e-05 | 6.0081e-05 | 6.0081e-05 | 0.0 | 0.00 Modify | 0.29368 | 0.29368 | 0.29368 | 0.0 | 0.50 Other | | 0.04223 | | | 0.07 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10895 ave 10895 max 10895 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 1.50495e+06 ave 1.50495e+06 max 1.50495e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1504946 Ave neighs/atom = 376.236 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 0, Press = 0 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 9.438 | 9.438 | 9.438 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 4000 -7833.1061 -7833.1061 -7984.6389 -7984.6389 293.15047 293.15047 122159.37 122159.37 -119.01315 -119.01315 5000 -7830.8223 -7830.8223 -7986.1159 -7986.1159 300.42605 300.42605 122119.18 122119.18 -4.4012276 -4.4012276 Loop time of 67.3057 on 1 procs for 1000 steps with 4000 atoms Performance: 1.284 ns/day, 18.696 hours/ns, 14.858 timesteps/s 63.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 66.713 | 66.713 | 66.713 | 0.0 | 99.12 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.13798 | 0.13798 | 0.13798 | 0.0 | 0.21 Output | 4.5061e-05 | 4.5061e-05 | 4.5061e-05 | 0.0 | 0.00 Modify | 0.40858 | 0.40858 | 0.40858 | 0.0 | 0.61 Other | | 0.04657 | | | 0.07 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10895 ave 10895 max 10895 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 1.50552e+06 ave 1.50552e+06 max 1.50552e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1505522 Ave neighs/atom = 376.38 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 296.528837359213, Press = 216.596075351946 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 9.438 | 9.438 | 9.438 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 5000 -7830.8223 -7830.8223 -7986.1159 -7986.1159 300.42605 300.42605 122119.18 122119.18 -4.4012276 -4.4012276 6000 -7837.8097 -7837.8097 -7986.0103 -7986.0103 286.70421 286.70421 121936.7 121936.7 540.11341 540.11341 Loop time of 60.5878 on 1 procs for 1000 steps with 4000 atoms Performance: 1.426 ns/day, 16.830 hours/ns, 16.505 timesteps/s 71.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 60.023 | 60.023 | 60.023 | 0.0 | 99.07 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.19694 | 0.19694 | 0.19694 | 0.0 | 0.33 Output | 4.6015e-05 | 4.6015e-05 | 4.6015e-05 | 0.0 | 0.00 Modify | 0.32104 | 0.32104 | 0.32104 | 0.0 | 0.53 Other | | 0.04703 | | | 0.08 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10895 ave 10895 max 10895 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 1.50566e+06 ave 1.50566e+06 max 1.50566e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1505660 Ave neighs/atom = 376.415 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 292.952007489645, Press = 20.3128322733504 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 9.438 | 9.438 | 9.438 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 6000 -7837.8097 -7837.8097 -7986.0103 -7986.0103 286.70421 286.70421 121936.7 121936.7 540.11341 540.11341 7000 -7836.5963 -7836.5963 -7985.6449 -7985.6449 288.34461 288.34461 122068.36 122068.36 108.53344 108.53344 Loop time of 63.6268 on 1 procs for 1000 steps with 4000 atoms Performance: 1.358 ns/day, 17.674 hours/ns, 15.717 timesteps/s 68.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 63.115 | 63.115 | 63.115 | 0.0 | 99.20 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.12999 | 0.12999 | 0.12999 | 0.0 | 0.20 Output | 3.6001e-05 | 3.6001e-05 | 3.6001e-05 | 0.0 | 0.00 Modify | 0.33921 | 0.33921 | 0.33921 | 0.0 | 0.53 Other | | 0.04222 | | | 0.07 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10895 ave 10895 max 10895 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 1.50668e+06 ave 1.50668e+06 max 1.50668e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1506680 Ave neighs/atom = 376.67 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 293.426829033025, Press = 1.44049069409177 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 9.438 | 9.438 | 9.438 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 7000 -7836.5963 -7836.5963 -7985.6449 -7985.6449 288.34461 288.34461 122068.36 122068.36 108.53344 108.53344 8000 -7833.7173 -7833.7173 -7986.7203 -7986.7203 295.99462 295.99462 121973.44 121973.44 446.85917 446.85917 Loop time of 59.7976 on 1 procs for 1000 steps with 4000 atoms Performance: 1.445 ns/day, 16.610 hours/ns, 16.723 timesteps/s 71.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 59.292 | 59.292 | 59.292 | 0.0 | 99.15 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.14295 | 0.14295 | 0.14295 | 0.0 | 0.24 Output | 4.6968e-05 | 4.6968e-05 | 4.6968e-05 | 0.0 | 0.00 Modify | 0.33417 | 0.33417 | 0.33417 | 0.0 | 0.56 Other | | 0.0287 | | | 0.05 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10895 ave 10895 max 10895 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 1.50601e+06 ave 1.50601e+06 max 1.50601e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1506008 Ave neighs/atom = 376.502 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 293.25617214424, Press = 1.4987136544948 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 9.438 | 9.438 | 9.438 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 8000 -7833.7173 -7833.7173 -7986.7203 -7986.7203 295.99462 295.99462 121973.44 121973.44 446.85917 446.85917 9000 -7829.5547 -7829.5547 -7981.6205 -7981.6205 294.18163 294.18163 122180.29 122180.29 -97.905446 -97.905446 Loop time of 56.2737 on 1 procs for 1000 steps with 4000 atoms Performance: 1.535 ns/day, 15.632 hours/ns, 17.770 timesteps/s 76.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 55.849 | 55.849 | 55.849 | 0.0 | 99.25 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.091066 | 0.091066 | 0.091066 | 0.0 | 0.16 Output | 4.6968e-05 | 4.6968e-05 | 4.6968e-05 | 0.0 | 0.00 Modify | 0.30478 | 0.30478 | 0.30478 | 0.0 | 0.54 Other | | 0.02887 | | | 0.05 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10895 ave 10895 max 10895 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 1.50635e+06 ave 1.50635e+06 max 1.50635e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1506352 Ave neighs/atom = 376.588 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 293.190321264187, Press = -4.07840951589791 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 9.438 | 9.438 | 9.438 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 9000 -7829.5547 -7829.5547 -7981.6205 -7981.6205 294.18163 294.18163 122180.29 122180.29 -97.905446 -97.905446 10000 -7830.5499 -7830.5499 -7982.096 -7982.096 293.17627 293.17627 122257.81 122257.81 -385.15814 -385.15814 Loop time of 73.7283 on 1 procs for 1000 steps with 4000 atoms Performance: 1.172 ns/day, 20.480 hours/ns, 13.563 timesteps/s 57.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 73.128 | 73.128 | 73.128 | 0.0 | 99.19 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.12971 | 0.12971 | 0.12971 | 0.0 | 0.18 Output | 4.6968e-05 | 4.6968e-05 | 4.6968e-05 | 0.0 | 0.00 Modify | 0.38855 | 0.38855 | 0.38855 | 0.0 | 0.53 Other | | 0.08237 | | | 0.11 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10895 ave 10895 max 10895 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 1.50515e+06 ave 1.50515e+06 max 1.50515e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1505150 Ave neighs/atom = 376.288 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 293.089373194854, Press = 0.203498677285725 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 9.438 | 9.438 | 9.438 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 10000 -7830.5499 -7830.5499 -7982.096 -7982.096 293.17627 293.17627 122257.81 122257.81 -385.15814 -385.15814 11000 -7833.4306 -7833.4306 -7985.6508 -7985.6508 294.48034 294.48034 122177.27 122177.27 -214.64641 -214.64641 Loop time of 72.6031 on 1 procs for 1000 steps with 4000 atoms Performance: 1.190 ns/day, 20.168 hours/ns, 13.774 timesteps/s 59.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 72.062 | 72.062 | 72.062 | 0.0 | 99.25 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.1535 | 0.1535 | 0.1535 | 0.0 | 0.21 Output | 4.6015e-05 | 4.6015e-05 | 4.6015e-05 | 0.0 | 0.00 Modify | 0.35901 | 0.35901 | 0.35901 | 0.0 | 0.49 Other | | 0.02862 | | | 0.04 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10895 ave 10895 max 10895 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 1.50482e+06 ave 1.50482e+06 max 1.50482e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1504818 Ave neighs/atom = 376.204 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 293.250805311219, Press = 1.57514877738598 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 9.438 | 9.438 | 9.438 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 11000 -7833.4306 -7833.4306 -7985.6508 -7985.6508 294.48034 294.48034 122177.27 122177.27 -214.64641 -214.64641 12000 -7833.5532 -7833.5532 -7983.247 -7983.247 289.59288 289.59288 122158.36 122158.36 -83.091173 -83.091173 Loop time of 65.7735 on 1 procs for 1000 steps with 4000 atoms Performance: 1.314 ns/day, 18.270 hours/ns, 15.204 timesteps/s 65.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 65.232 | 65.232 | 65.232 | 0.0 | 99.18 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.17071 | 0.17071 | 0.17071 | 0.0 | 0.26 Output | 4.6015e-05 | 4.6015e-05 | 4.6015e-05 | 0.0 | 0.00 Modify | 0.31592 | 0.31592 | 0.31592 | 0.0 | 0.48 Other | | 0.05466 | | | 0.08 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10895 ave 10895 max 10895 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 1.50535e+06 ave 1.50535e+06 max 1.50535e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1505348 Ave neighs/atom = 376.337 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 293.42760780531, Press = 2.53424063350483 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 9.438 | 9.438 | 9.438 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 12000 -7833.5532 -7833.5532 -7983.247 -7983.247 289.59288 289.59288 122158.36 122158.36 -83.091173 -83.091173 13000 -7830.8993 -7830.8993 -7984.9825 -7984.9825 298.08439 298.08439 122075.35 122075.35 185.11416 185.11416 Loop time of 67.0979 on 1 procs for 1000 steps with 4000 atoms Performance: 1.288 ns/day, 18.638 hours/ns, 14.904 timesteps/s 64.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 66.551 | 66.551 | 66.551 | 0.0 | 99.18 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.16318 | 0.16318 | 0.16318 | 0.0 | 0.24 Output | 4.4823e-05 | 4.4823e-05 | 4.4823e-05 | 0.0 | 0.00 Modify | 0.33674 | 0.33674 | 0.33674 | 0.0 | 0.50 Other | | 0.04695 | | | 0.07 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10895 ave 10895 max 10895 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 1.5053e+06 ave 1.5053e+06 max 1.5053e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1505304 Ave neighs/atom = 376.326 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 293.438239531593, Press = 1.1551602144373 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 9.438 | 9.438 | 9.438 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 13000 -7830.8993 -7830.8993 -7984.9825 -7984.9825 298.08439 298.08439 122075.35 122075.35 185.11416 185.11416 14000 -7833.9956 -7833.9956 -7985.2202 -7985.2202 292.55416 292.55416 122123.86 122123.86 -41.079289 -41.079289 Loop time of 64.3612 on 1 procs for 1000 steps with 4000 atoms Performance: 1.342 ns/day, 17.878 hours/ns, 15.537 timesteps/s 67.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 63.906 | 63.906 | 63.906 | 0.0 | 99.29 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.12566 | 0.12566 | 0.12566 | 0.0 | 0.20 Output | 4.5061e-05 | 4.5061e-05 | 4.5061e-05 | 0.0 | 0.00 Modify | 0.26933 | 0.26933 | 0.26933 | 0.0 | 0.42 Other | | 0.05976 | | | 0.09 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10895 ave 10895 max 10895 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 1.50592e+06 ave 1.50592e+06 max 1.50592e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1505922 Ave neighs/atom = 376.481 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 293.452339166296, Press = 0.810013433540413 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 9.438 | 9.438 | 9.438 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 14000 -7833.9956 -7833.9956 -7985.2202 -7985.2202 292.55416 292.55416 122123.86 122123.86 -41.079289 -41.079289 15000 -7831.5116 -7831.5116 -7984.2376 -7984.2376 295.45886 295.45886 122067.69 122067.69 212.75069 212.75069 Loop time of 57.1421 on 1 procs for 1000 steps with 4000 atoms Performance: 1.512 ns/day, 15.873 hours/ns, 17.500 timesteps/s 76.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 56.71 | 56.71 | 56.71 | 0.0 | 99.24 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.091971 | 0.091971 | 0.091971 | 0.0 | 0.16 Output | 4.5061e-05 | 4.5061e-05 | 4.5061e-05 | 0.0 | 0.00 Modify | 0.29778 | 0.29778 | 0.29778 | 0.0 | 0.52 Other | | 0.04214 | | | 0.07 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10895 ave 10895 max 10895 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 1.50577e+06 ave 1.50577e+06 max 1.50577e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1505768 Ave neighs/atom = 376.442 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 293.285865487073, Press = 0.216192490525477 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 9.438 | 9.438 | 9.438 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 15000 -7831.5116 -7831.5116 -7984.2376 -7984.2376 295.45886 295.45886 122067.69 122067.69 212.75069 212.75069 16000 -7834.6024 -7834.6024 -7985.8926 -7985.8926 292.68108 292.68108 122129.26 122129.26 -63.978371 -63.978371 Loop time of 55.9339 on 1 procs for 1000 steps with 4000 atoms Performance: 1.545 ns/day, 15.537 hours/ns, 17.878 timesteps/s 77.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 55.466 | 55.466 | 55.466 | 0.0 | 99.16 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.097293 | 0.097293 | 0.097293 | 0.0 | 0.17 Output | 4.6968e-05 | 4.6968e-05 | 4.6968e-05 | 0.0 | 0.00 Modify | 0.32836 | 0.32836 | 0.32836 | 0.0 | 0.59 Other | | 0.04202 | | | 0.08 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10895 ave 10895 max 10895 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 1.50584e+06 ave 1.50584e+06 max 1.50584e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1505842 Ave neighs/atom = 376.461 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 293.434393319873, Press = 0.597841583411606 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 9.438 | 9.438 | 9.438 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 16000 -7834.6024 -7834.6024 -7985.8926 -7985.8926 292.68108 292.68108 122129.26 122129.26 -63.978371 -63.978371 17000 -7836.5984 -7836.5984 -7986.5473 -7986.5473 290.08623 290.08623 122159.93 122159.93 -216.17824 -216.17824 Loop time of 52.1208 on 1 procs for 1000 steps with 4000 atoms Performance: 1.658 ns/day, 14.478 hours/ns, 19.186 timesteps/s 82.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 51.679 | 51.679 | 51.679 | 0.0 | 99.15 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.10336 | 0.10336 | 0.10336 | 0.0 | 0.20 Output | 3.4809e-05 | 3.4809e-05 | 3.4809e-05 | 0.0 | 0.00 Modify | 0.28144 | 0.28144 | 0.28144 | 0.0 | 0.54 Other | | 0.05676 | | | 0.11 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10895 ave 10895 max 10895 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 1.50548e+06 ave 1.50548e+06 max 1.50548e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1505480 Ave neighs/atom = 376.37 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 293.474219186235, Press = 0.888152381598917 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 9.438 | 9.438 | 9.438 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 17000 -7836.5984 -7836.5984 -7986.5473 -7986.5473 290.08623 290.08623 122159.93 122159.93 -216.17824 -216.17824 18000 -7831.5823 -7831.5823 -7985.3046 -7985.3046 297.38615 297.38615 122154.6 122154.6 -115.32066 -115.32066 Loop time of 51.582 on 1 procs for 1000 steps with 4000 atoms Performance: 1.675 ns/day, 14.328 hours/ns, 19.387 timesteps/s 83.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 51.162 | 51.162 | 51.162 | 0.0 | 99.19 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.12202 | 0.12202 | 0.12202 | 0.0 | 0.24 Output | 3.7193e-05 | 3.7193e-05 | 3.7193e-05 | 0.0 | 0.00 Modify | 0.26888 | 0.26888 | 0.26888 | 0.0 | 0.52 Other | | 0.02889 | | | 0.06 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10895 ave 10895 max 10895 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 1.50532e+06 ave 1.50532e+06 max 1.50532e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1505324 Ave neighs/atom = 376.331 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 293.481600874679, Press = 0.215515892509548 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 9.438 | 9.438 | 9.438 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 18000 -7831.5823 -7831.5823 -7985.3046 -7985.3046 297.38615 297.38615 122154.6 122154.6 -115.32066 -115.32066 19000 -7838.8079 -7838.8079 -7987.1478 -7987.1478 286.97357 286.97357 122261.17 122261.17 -569.29491 -569.29491 Loop time of 48.5773 on 1 procs for 1000 steps with 4000 atoms Performance: 1.779 ns/day, 13.494 hours/ns, 20.586 timesteps/s 90.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 48.198 | 48.198 | 48.198 | 0.0 | 99.22 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.10495 | 0.10495 | 0.10495 | 0.0 | 0.22 Output | 4.8161e-05 | 4.8161e-05 | 4.8161e-05 | 0.0 | 0.00 Modify | 0.24473 | 0.24473 | 0.24473 | 0.0 | 0.50 Other | | 0.02943 | | | 0.06 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10895 ave 10895 max 10895 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 1.50529e+06 ave 1.50529e+06 max 1.50529e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1505292 Ave neighs/atom = 376.323 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 293.423184633558, Press = 0.474455082257487 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 9.438 | 9.438 | 9.438 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 19000 -7838.8079 -7838.8079 -7987.1478 -7987.1478 286.97357 286.97357 122261.17 122261.17 -569.29491 -569.29491 20000 -7833.7081 -7833.7081 -7984.0253 -7984.0253 290.79886 290.79886 122228.57 122228.57 -351.10188 -351.10188 Loop time of 44.2982 on 1 procs for 1000 steps with 4000 atoms Performance: 1.950 ns/day, 12.305 hours/ns, 22.574 timesteps/s 97.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 43.935 | 43.935 | 43.935 | 0.0 | 99.18 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0922 | 0.0922 | 0.0922 | 0.0 | 0.21 Output | 3.7909e-05 | 3.7909e-05 | 3.7909e-05 | 0.0 | 0.00 Modify | 0.24209 | 0.24209 | 0.24209 | 0.0 | 0.55 Other | | 0.02898 | | | 0.07 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10895 ave 10895 max 10895 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 1.5048e+06 ave 1.5048e+06 max 1.5048e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1504802 Ave neighs/atom = 376.2 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 293.4379852403, Press = 1.72570593318605 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 9.438 | 9.438 | 9.438 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 20000 -7833.7081 -7833.7081 -7984.0253 -7984.0253 290.79886 290.79886 122228.57 122228.57 -351.10188 -351.10188 21000 -7836.7192 -7836.7192 -7987.2329 -7987.2329 291.17891 291.17891 122084.55 122084.55 37.748198 37.748198 Loop time of 45.2651 on 1 procs for 1000 steps with 4000 atoms Performance: 1.909 ns/day, 12.574 hours/ns, 22.092 timesteps/s 95.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 44.881 | 44.881 | 44.881 | 0.0 | 99.15 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.10346 | 0.10346 | 0.10346 | 0.0 | 0.23 Output | 4.5061e-05 | 4.5061e-05 | 4.5061e-05 | 0.0 | 0.00 Modify | 0.2516 | 0.2516 | 0.2516 | 0.0 | 0.56 Other | | 0.02911 | | | 0.06 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10895 ave 10895 max 10895 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 1.50512e+06 ave 1.50512e+06 max 1.50512e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1505118 Ave neighs/atom = 376.279 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 293.369451432482, Press = 2.11948484257063 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 9.438 | 9.438 | 9.438 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 21000 -7836.7192 -7836.7192 -7987.2329 -7987.2329 291.17891 291.17891 122084.55 122084.55 37.748198 37.748198 22000 -7831.7879 -7831.7879 -7983.5468 -7983.5468 293.58786 293.58786 122114.6 122114.6 54.962368 54.962368 Loop time of 44.7456 on 1 procs for 1000 steps with 4000 atoms Performance: 1.931 ns/day, 12.429 hours/ns, 22.349 timesteps/s 95.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 44.398 | 44.398 | 44.398 | 0.0 | 99.22 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.090821 | 0.090821 | 0.090821 | 0.0 | 0.20 Output | 4.8161e-05 | 4.8161e-05 | 4.8161e-05 | 0.0 | 0.00 Modify | 0.22759 | 0.22759 | 0.22759 | 0.0 | 0.51 Other | | 0.02884 | | | 0.06 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10895 ave 10895 max 10895 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 1.50587e+06 ave 1.50587e+06 max 1.50587e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1505866 Ave neighs/atom = 376.466 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 293.286509198156, Press = 0.507643012641696 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 9.438 | 9.438 | 9.438 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 22000 -7831.7879 -7831.7879 -7983.5468 -7983.5468 293.58786 293.58786 122114.6 122114.6 54.962368 54.962368 23000 -7835.0698 -7835.0698 -7986.374 -7986.374 292.70826 292.70826 122097.26 122097.26 17.219657 17.219657 Loop time of 46.9605 on 1 procs for 1000 steps with 4000 atoms Performance: 1.840 ns/day, 13.045 hours/ns, 21.294 timesteps/s 92.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 46.571 | 46.571 | 46.571 | 0.0 | 99.17 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.091655 | 0.091655 | 0.091655 | 0.0 | 0.20 Output | 4.8876e-05 | 4.8876e-05 | 4.8876e-05 | 0.0 | 0.00 Modify | 0.26832 | 0.26832 | 0.26832 | 0.0 | 0.57 Other | | 0.02953 | | | 0.06 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10895 ave 10895 max 10895 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 1.50571e+06 ave 1.50571e+06 max 1.50571e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1505712 Ave neighs/atom = 376.428 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 293.307475172101, Press = 0.758234124923333 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 9.438 | 9.438 | 9.438 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 23000 -7835.0698 -7835.0698 -7986.374 -7986.374 292.70826 292.70826 122097.26 122097.26 17.219657 17.219657 24000 -7833.3377 -7833.3377 -7983.5403 -7983.5403 290.57708 290.57708 122167.14 122167.14 -136.89777 -136.89777 Loop time of 45.2843 on 1 procs for 1000 steps with 4000 atoms Performance: 1.908 ns/day, 12.579 hours/ns, 22.083 timesteps/s 95.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 44.933 | 44.933 | 44.933 | 0.0 | 99.22 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.091901 | 0.091901 | 0.091901 | 0.0 | 0.20 Output | 3.8862e-05 | 3.8862e-05 | 3.8862e-05 | 0.0 | 0.00 Modify | 0.23072 | 0.23072 | 0.23072 | 0.0 | 0.51 Other | | 0.02902 | | | 0.06 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10895 ave 10895 max 10895 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 1.50584e+06 ave 1.50584e+06 max 1.50584e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1505842 Ave neighs/atom = 376.461 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 293.24397143193, Press = 1.32416568742588 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 9.438 | 9.438 | 9.438 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 24000 -7833.3377 -7833.3377 -7983.5403 -7983.5403 290.57708 290.57708 122167.14 122167.14 -136.89777 -136.89777 25000 -7833.8085 -7833.8085 -7987.6577 -7987.6577 297.63188 297.63188 121934.9 121934.9 551.4865 551.4865 Loop time of 46.7922 on 1 procs for 1000 steps with 4000 atoms Performance: 1.846 ns/day, 12.998 hours/ns, 21.371 timesteps/s 92.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 46.415 | 46.415 | 46.415 | 0.0 | 99.19 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.11692 | 0.11692 | 0.11692 | 0.0 | 0.25 Output | 3.6001e-05 | 3.6001e-05 | 3.6001e-05 | 0.0 | 0.00 Modify | 0.23115 | 0.23115 | 0.23115 | 0.0 | 0.49 Other | | 0.02881 | | | 0.06 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10895 ave 10895 max 10895 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 1.50554e+06 ave 1.50554e+06 max 1.50554e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1505544 Ave neighs/atom = 376.386 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 293.287471890792, Press = 1.68241106090919 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 9.438 | 9.438 | 9.438 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 25000 -7833.8085 -7833.8085 -7987.6577 -7987.6577 297.63188 297.63188 121934.9 121934.9 551.4865 551.4865 26000 -7835.1127 -7835.1127 -7985.7843 -7985.7843 291.4845 291.4845 121823.08 121823.08 972.02803 972.02803 Loop time of 46.221 on 1 procs for 1000 steps with 4000 atoms Performance: 1.869 ns/day, 12.839 hours/ns, 21.635 timesteps/s 92.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 45.861 | 45.861 | 45.861 | 0.0 | 99.22 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.091432 | 0.091432 | 0.091432 | 0.0 | 0.20 Output | 4.7922e-05 | 4.7922e-05 | 4.7922e-05 | 0.0 | 0.00 Modify | 0.24045 | 0.24045 | 0.24045 | 0.0 | 0.52 Other | | 0.02838 | | | 0.06 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10895 ave 10895 max 10895 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 1.50655e+06 ave 1.50655e+06 max 1.50655e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1506554 Ave neighs/atom = 376.639 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 293.299253845833, Press = 0.334772654661639 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 9.438 | 9.438 | 9.438 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 26000 -7835.1127 -7835.1127 -7985.7843 -7985.7843 291.4845 291.4845 121823.08 121823.08 972.02803 972.02803 27000 -7836.455 -7836.455 -7986.1918 -7986.1918 289.67606 289.67606 121999.76 121999.76 342.62703 342.62703 Loop time of 45.497 on 1 procs for 1000 steps with 4000 atoms Performance: 1.899 ns/day, 12.638 hours/ns, 21.979 timesteps/s 96.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 45.114 | 45.114 | 45.114 | 0.0 | 99.16 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.092568 | 0.092568 | 0.092568 | 0.0 | 0.20 Output | 3.7909e-05 | 3.7909e-05 | 3.7909e-05 | 0.0 | 0.00 Modify | 0.26146 | 0.26146 | 0.26146 | 0.0 | 0.57 Other | | 0.02919 | | | 0.06 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10895 ave 10895 max 10895 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 1.50729e+06 ave 1.50729e+06 max 1.50729e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1507290 Ave neighs/atom = 376.822 Neighbor list builds = 0 Dangerous builds = 0 if "${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_T293.15.out" else "print 'not_converged' file output/vol_T293.15.out" print '${V}' file output/vol_T293.15.out 122119.977011127 print "LAMMPS calculation completed" LAMMPS calculation completed quit 0