# Variables that can be adjusted by kim-lammps-preprocessor to switch unit sets for # Simulator Models variable _u_distance equal 1.0 variable _u_energy equal 1.0 variable _u_mass equal 1.0 variable _u_time equal 1.0 variable _u_pressure equal 1.0 variable _u_temperature equal 1.0 # This line may be swapped out by kim-lammps-preprocessor if running against a Simulator # Model whose atom_style is not 'atomic' atom_style atomic # periodic boundary conditions along all three dimensions boundary p p p # Set neighbor skin variable neigh_skin equal 2.0*${_u_distance} variable neigh_skin equal 2.0*1 neighbor ${neigh_skin} bin neighbor 2 bin # create a supercell with cubic lattice (fcc, bcc, sc, or diamond) # using 10*10*10 conventional (orthogonal) unit cells variable latticeconst_converted equal 4.4687884375453*${_u_distance} variable latticeconst_converted equal 4.4687884375453*1 lattice bcc ${latticeconst_converted} lattice bcc 4.4687884375453 Lattice spacing in x,y,z = 4.46879 4.46879 4.46879 region simbox block 0 10 0 10 0 10 units lattice create_box 1 simbox Created orthogonal box = (0 0 0) to (44.6879 44.6879 44.6879) 1 by 1 by 1 MPI processor grid create_atoms 1 box Created 2000 atoms create_atoms CPU = 0.000216007 secs variable mass_converted equal 39.0983*${_u_mass} variable mass_converted equal 39.0983*1 # specify which KIM Model to use pair_style kim LJ_ElliottAkerson_2015_Universal__MO_959249795837_003 pair_coeff * * K mass 1 ${mass_converted} mass 1 39.0983 # initial volume variable v equal vol # assign formula variable V0 equal ${v} # evaluate initial value variable V0 equal 89242.0183577871 variable V0_metal equal ${V0}/(${_u_distance}*${_u_distance}*${_u_distance}) variable V0_metal equal 89242.0183577871/(${_u_distance}*${_u_distance}*${_u_distance}) variable V0_metal equal 89242.0183577871/(1*${_u_distance}*${_u_distance}) variable V0_metal equal 89242.0183577871/(1*1*${_u_distance}) variable V0_metal equal 89242.0183577871/(1*1*1) variable V0_metal_times1000 equal ${V0_metal}*1000 variable V0_metal_times1000 equal 89242.0183577871*1000 print "Initial system volume: ${V0_metal} Angstroms^3" Initial system volume: 89242.0183577871 Angstroms^3 # set the time step to 0.001 picoseconds variable timestep_converted equal 0.001*${_u_time} variable timestep_converted equal 0.001*1 timestep ${timestep_converted} timestep 0.001 variable temp_converted equal 333.15*${_u_temperature} variable temp_converted equal 333.15*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 333.15 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 333.15 ${temp_converted} ${Tdamp_converted} iso ${press_converted} ${press_converted} ${Pdamp_converted} fix ensemble all npt temp 333.15 333.15 ${Tdamp_converted} iso ${press_converted} ${press_converted} ${Pdamp_converted} fix ensemble all npt temp 333.15 333.15 0.1 iso ${press_converted} ${press_converted} ${Pdamp_converted} fix ensemble all npt temp 333.15 333.15 0.1 iso 0 ${press_converted} ${Pdamp_converted} fix ensemble all npt temp 333.15 333.15 0.1 iso 0 0 ${Pdamp_converted} fix ensemble all npt temp 333.15 333.15 0.1 iso 0 0 1 # compute the time averages of pressure, temperature, and volume, respectively # ignore the first 5000 timesteps variable etotal_metal equal etotal/${_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 "333.15 - 0.2" variable T_up equal "333.15 + 0.2" variable P_low equal "0.0 - 0.2" variable P_up equal "0.0 + 0.2" # print to logfile every 1000 timesteps thermo_style custom step etotal v_etotal_metal pe v_pe_metal temp v_T_metal vol v_V_metal press v_P_metal thermo 1000 # Run a simulation for at most 2000*1000 timesteps. At each 1000th time step, check # whether the temperature and pressure have converged. If yes, break. label top variable a loop 2000 run 1000 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 20.5307 ghost atom cutoff = 20.5307 binsize = 10.2653, bins = 5 5 5 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 20.5307 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Per MPI rank memory allocation (min/avg/max) = 10.33 | 10.33 | 10.33 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 0 -8698.4866 -8698.4866 -8784.5696 -8784.5696 333.15 333.15 89242.018 89242.018 1030.2869 1030.2869 1000 -8722.6057 -8722.6057 -8818.9463 -8818.9463 372.84798 372.84798 89447.622 89447.622 -982.13781 -982.13781 Loop time of 24.3984 on 1 procs for 1000 steps with 2000 atoms Performance: 3.541 ns/day, 6.777 hours/ns, 40.986 timesteps/s 45.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 23.649 | 23.649 | 23.649 | 0.0 | 96.93 Neigh | 0.36806 | 0.36806 | 0.36806 | 0.0 | 1.51 Comm | 0.14215 | 0.14215 | 0.14215 | 0.0 | 0.58 Output | 3.9816e-05 | 3.9816e-05 | 3.9816e-05 | 0.0 | 0.00 Modify | 0.18631 | 0.18631 | 0.18631 | 0.0 | 0.76 Other | | 0.05272 | | | 0.22 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 12329 ave 12329 max 12329 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: 1.63319e+06 ave 1.63319e+06 max 1.63319e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1633186 Ave neighs/atom = 816.593 Neighbor list builds = 4 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 0, Press = 0 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 10.33 | 10.33 | 10.33 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 1000 -8722.6057 -8722.6057 -8818.9463 -8818.9463 372.84798 372.84798 89447.622 89447.622 -982.13781 -982.13781 2000 -8781.9757 -8781.9757 -8871.2454 -8871.2454 345.48305 345.48305 89146.307 89146.307 -293.39199 -293.39199 Loop time of 25.3901 on 1 procs for 1000 steps with 2000 atoms Performance: 3.403 ns/day, 7.053 hours/ns, 39.385 timesteps/s 42.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 24.644 | 24.644 | 24.644 | 0.0 | 97.06 Neigh | 0.38563 | 0.38563 | 0.38563 | 0.0 | 1.52 Comm | 0.1084 | 0.1084 | 0.1084 | 0.0 | 0.43 Output | 3.6955e-05 | 3.6955e-05 | 3.6955e-05 | 0.0 | 0.00 Modify | 0.21672 | 0.21672 | 0.21672 | 0.0 | 0.85 Other | | 0.03557 | | | 0.14 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 12149 ave 12149 max 12149 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 1.63476e+06 ave 1.63476e+06 max 1.63476e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1634764 Ave neighs/atom = 817.382 Neighbor list builds = 5 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 0, Press = 0 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 10.33 | 10.33 | 10.33 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 2000 -8781.9757 -8781.9757 -8871.2454 -8871.2454 345.48305 345.48305 89146.307 89146.307 -293.39199 -293.39199 3000 -8793.5035 -8793.5035 -8880.2978 -8880.2978 335.90296 335.90296 89065.016 89065.016 250.62485 250.62485 Loop time of 24.8435 on 1 procs for 1000 steps with 2000 atoms Performance: 3.478 ns/day, 6.901 hours/ns, 40.252 timesteps/s 43.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 24.183 | 24.183 | 24.183 | 0.0 | 97.34 Neigh | 0.37063 | 0.37063 | 0.37063 | 0.0 | 1.49 Comm | 0.10751 | 0.10751 | 0.10751 | 0.0 | 0.43 Output | 4.0054e-05 | 4.0054e-05 | 4.0054e-05 | 0.0 | 0.00 Modify | 0.12715 | 0.12715 | 0.12715 | 0.0 | 0.51 Other | | 0.0555 | | | 0.22 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 12121 ave 12121 max 12121 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 1.63662e+06 ave 1.63662e+06 max 1.63662e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1636620 Ave neighs/atom = 818.31 Neighbor list builds = 4 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 0, Press = 0 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 10.33 | 10.33 | 10.33 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 3000 -8793.5035 -8793.5035 -8880.2978 -8880.2978 335.90296 335.90296 89065.016 89065.016 250.62485 250.62485 4000 -8808.1854 -8808.1854 -8897.2165 -8897.2165 344.55972 344.55972 88964.59 88964.59 -148.78966 -148.78966 Loop time of 25.0235 on 1 procs for 1000 steps with 2000 atoms Performance: 3.453 ns/day, 6.951 hours/ns, 39.963 timesteps/s 43.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 24.597 | 24.597 | 24.597 | 0.0 | 98.30 Neigh | 0.075544 | 0.075544 | 0.075544 | 0.0 | 0.30 Comm | 0.1275 | 0.1275 | 0.1275 | 0.0 | 0.51 Output | 3.7909e-05 | 3.7909e-05 | 3.7909e-05 | 0.0 | 0.00 Modify | 0.16765 | 0.16765 | 0.16765 | 0.0 | 0.67 Other | | 0.05588 | | | 0.22 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 12109 ave 12109 max 12109 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 1.63574e+06 ave 1.63574e+06 max 1.63574e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1635742 Ave neighs/atom = 817.871 Neighbor list builds = 1 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 0, Press = 0 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 10.33 | 10.33 | 10.33 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 4000 -8808.1854 -8808.1854 -8897.2165 -8897.2165 344.55972 344.55972 88964.59 88964.59 -148.78966 -148.78966 5000 -8813.734 -8813.734 -8898.5294 -8898.5294 328.16682 328.16682 88899.994 88899.994 845.74702 845.74702 Loop time of 24.7244 on 1 procs for 1000 steps with 2000 atoms Performance: 3.495 ns/day, 6.868 hours/ns, 40.446 timesteps/s 43.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 24.438 | 24.438 | 24.438 | 0.0 | 98.84 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.12161 | 0.12161 | 0.12161 | 0.0 | 0.49 Output | 2.7895e-05 | 2.7895e-05 | 2.7895e-05 | 0.0 | 0.00 Modify | 0.14796 | 0.14796 | 0.14796 | 0.0 | 0.60 Other | | 0.01644 | | | 0.07 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 12107 ave 12107 max 12107 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 1.63465e+06 ave 1.63465e+06 max 1.63465e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1634648 Ave neighs/atom = 817.324 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 329.345771576091, Press = -53.6945239969879 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 10.33 | 10.33 | 10.33 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 5000 -8813.734 -8813.734 -8898.5294 -8898.5294 328.16682 328.16682 88899.994 88899.994 845.74702 845.74702 6000 -8808.1083 -8808.1083 -8895.6689 -8895.6689 338.86834 338.86834 89108.355 89108.355 -1957.1271 -1957.1271 Loop time of 25.146 on 1 procs for 1000 steps with 2000 atoms Performance: 3.436 ns/day, 6.985 hours/ns, 39.768 timesteps/s 42.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 24.552 | 24.552 | 24.552 | 0.0 | 97.64 Neigh | 0.06337 | 0.06337 | 0.06337 | 0.0 | 0.25 Comm | 0.1936 | 0.1936 | 0.1936 | 0.0 | 0.77 Output | 2.7895e-05 | 2.7895e-05 | 2.7895e-05 | 0.0 | 0.00 Modify | 0.32124 | 0.32124 | 0.32124 | 0.0 | 1.28 Other | | 0.01578 | | | 0.06 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 12107 ave 12107 max 12107 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 1.63187e+06 ave 1.63187e+06 max 1.63187e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1631874 Ave neighs/atom = 815.937 Neighbor list builds = 1 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 331.1668410248, Press = -15.4876346768843 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 10.33 | 10.33 | 10.33 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 6000 -8808.1083 -8808.1083 -8895.6689 -8895.6689 338.86834 338.86834 89108.355 89108.355 -1957.1271 -1957.1271 7000 -8811.6859 -8811.6859 -8897.9347 -8897.9347 333.79166 333.79166 88980.682 88980.682 -337.66293 -337.66293 Loop time of 24.9168 on 1 procs for 1000 steps with 2000 atoms Performance: 3.468 ns/day, 6.921 hours/ns, 40.134 timesteps/s 42.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 24.365 | 24.365 | 24.365 | 0.0 | 97.78 Neigh | 0.074791 | 0.074791 | 0.074791 | 0.0 | 0.30 Comm | 0.25677 | 0.25677 | 0.25677 | 0.0 | 1.03 Output | 2.9087e-05 | 2.9087e-05 | 2.9087e-05 | 0.0 | 0.00 Modify | 0.20472 | 0.20472 | 0.20472 | 0.0 | 0.82 Other | | 0.01565 | | | 0.06 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 12137 ave 12137 max 12137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 1.63789e+06 ave 1.63789e+06 max 1.63789e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1637888 Ave neighs/atom = 818.944 Neighbor list builds = 1 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 330.914031982262, Press = 15.9278142614784 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 10.33 | 10.33 | 10.33 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 7000 -8811.6859 -8811.6859 -8897.9347 -8897.9347 333.79166 333.79166 88980.682 88980.682 -337.66293 -337.66293 8000 -8808.8189 -8808.8189 -8893.7013 -8893.7013 328.5037 328.5037 88940.78 88940.78 725.38674 725.38674 Loop time of 24.9935 on 1 procs for 1000 steps with 2000 atoms Performance: 3.457 ns/day, 6.943 hours/ns, 40.010 timesteps/s 42.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 24.649 | 24.649 | 24.649 | 0.0 | 98.62 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.12726 | 0.12726 | 0.12726 | 0.0 | 0.51 Output | 2.7895e-05 | 2.7895e-05 | 2.7895e-05 | 0.0 | 0.00 Modify | 0.20152 | 0.20152 | 0.20152 | 0.0 | 0.81 Other | | 0.01562 | | | 0.06 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 12101 ave 12101 max 12101 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 1.63487e+06 ave 1.63487e+06 max 1.63487e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1634866 Ave neighs/atom = 817.433 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 330.765956364502, Press = 1.10796330219225 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 10.33 | 10.33 | 10.33 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 8000 -8808.8189 -8808.8189 -8893.7013 -8893.7013 328.5037 328.5037 88940.78 88940.78 725.38674 725.38674 9000 -8811.5954 -8811.5954 -8895.9495 -8895.9495 326.45921 326.45921 89051.267 89051.267 -1304.3894 -1304.3894 Loop time of 24.2311 on 1 procs for 1000 steps with 2000 atoms Performance: 3.566 ns/day, 6.731 hours/ns, 41.269 timesteps/s 43.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 23.877 | 23.877 | 23.877 | 0.0 | 98.54 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.18714 | 0.18714 | 0.18714 | 0.0 | 0.77 Output | 2.7895e-05 | 2.7895e-05 | 2.7895e-05 | 0.0 | 0.00 Modify | 0.15133 | 0.15133 | 0.15133 | 0.0 | 0.62 Other | | 0.01564 | | | 0.06 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 12099 ave 12099 max 12099 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 1.63538e+06 ave 1.63538e+06 max 1.63538e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1635384 Ave neighs/atom = 817.692 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 331.01037545426, Press = -2.89367504790882 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 10.33 | 10.33 | 10.33 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 9000 -8811.5954 -8811.5954 -8895.9495 -8895.9495 326.45921 326.45921 89051.267 89051.267 -1304.3894 -1304.3894 10000 -8809.6134 -8809.6134 -8896.3054 -8896.3054 335.50728 335.50728 89023.959 89023.959 -827.75467 -827.75467 Loop time of 25.3795 on 1 procs for 1000 steps with 2000 atoms Performance: 3.404 ns/day, 7.050 hours/ns, 39.402 timesteps/s 42.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 24.889 | 24.889 | 24.889 | 0.0 | 98.07 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.1476 | 0.1476 | 0.1476 | 0.0 | 0.58 Output | 2.7895e-05 | 2.7895e-05 | 2.7895e-05 | 0.0 | 0.00 Modify | 0.28579 | 0.28579 | 0.28579 | 0.0 | 1.13 Other | | 0.05739 | | | 0.23 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 12099 ave 12099 max 12099 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 1.6334e+06 ave 1.6334e+06 max 1.6334e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1633400 Ave neighs/atom = 816.7 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 331.878759770973, Press = 2.32852607557201 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 10.33 | 10.33 | 10.33 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 10000 -8809.6134 -8809.6134 -8896.3054 -8896.3054 335.50728 335.50728 89023.959 89023.959 -827.75467 -827.75467 11000 -8810.2552 -8810.2552 -8897.0998 -8897.0998 336.09753 336.09753 88946.7 88946.7 298.12646 298.12646 Loop time of 24.6744 on 1 procs for 1000 steps with 2000 atoms Performance: 3.502 ns/day, 6.854 hours/ns, 40.528 timesteps/s 42.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 24.213 | 24.213 | 24.213 | 0.0 | 98.13 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.14643 | 0.14643 | 0.14643 | 0.0 | 0.59 Output | 2.8849e-05 | 2.8849e-05 | 2.8849e-05 | 0.0 | 0.00 Modify | 0.26996 | 0.26996 | 0.26996 | 0.0 | 1.09 Other | | 0.04506 | | | 0.18 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 12099 ave 12099 max 12099 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 1.63364e+06 ave 1.63364e+06 max 1.63364e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1633642 Ave neighs/atom = 816.821 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 332.064121960722, Press = 1.39210392117918 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 10.33 | 10.33 | 10.33 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 11000 -8810.2552 -8810.2552 -8897.0998 -8897.0998 336.09753 336.09753 88946.7 88946.7 298.12646 298.12646 12000 -8808.0489 -8808.0489 -8893.3483 -8893.3483 330.11751 330.11751 88982.867 88982.867 29.696295 29.696295 Loop time of 25.1018 on 1 procs for 1000 steps with 2000 atoms Performance: 3.442 ns/day, 6.973 hours/ns, 39.838 timesteps/s 42.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 24.647 | 24.647 | 24.647 | 0.0 | 98.19 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.24754 | 0.24754 | 0.24754 | 0.0 | 0.99 Output | 2.2173e-05 | 2.2173e-05 | 2.2173e-05 | 0.0 | 0.00 Modify | 0.19119 | 0.19119 | 0.19119 | 0.0 | 0.76 Other | | 0.01576 | | | 0.06 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 12095 ave 12095 max 12095 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 1.63521e+06 ave 1.63521e+06 max 1.63521e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1635212 Ave neighs/atom = 817.606 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 332.630516326411, Press = -2.63601349568777 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 10.33 | 10.33 | 10.33 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 12000 -8808.0489 -8808.0489 -8893.3483 -8893.3483 330.11751 330.11751 88982.867 88982.867 29.696295 29.696295 13000 -8809.5222 -8809.5222 -8896.2803 -8896.2803 335.76288 335.76288 89022.087 89022.087 -797.02946 -797.02946 Loop time of 24.4165 on 1 procs for 1000 steps with 2000 atoms Performance: 3.539 ns/day, 6.782 hours/ns, 40.956 timesteps/s 43.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 23.983 | 23.983 | 23.983 | 0.0 | 98.23 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.21671 | 0.21671 | 0.21671 | 0.0 | 0.89 Output | 2.2173e-05 | 2.2173e-05 | 2.2173e-05 | 0.0 | 0.00 Modify | 0.20076 | 0.20076 | 0.20076 | 0.0 | 0.82 Other | | 0.01556 | | | 0.06 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 12105 ave 12105 max 12105 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 1.63467e+06 ave 1.63467e+06 max 1.63467e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1634672 Ave neighs/atom = 817.336 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 332.320498632916, Press = 1.69368576104505 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 10.33 | 10.33 | 10.33 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 13000 -8809.5222 -8809.5222 -8896.2803 -8896.2803 335.76288 335.76288 89022.087 89022.087 -797.02946 -797.02946 14000 -8811.8632 -8811.8632 -8897.0117 -8897.0117 329.53362 329.53362 88908.821 88908.821 780.40313 780.40313 Loop time of 24.1506 on 1 procs for 1000 steps with 2000 atoms Performance: 3.578 ns/day, 6.709 hours/ns, 41.407 timesteps/s 44.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 23.741 | 23.741 | 23.741 | 0.0 | 98.30 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.17732 | 0.17732 | 0.17732 | 0.0 | 0.73 Output | 3.0041e-05 | 3.0041e-05 | 3.0041e-05 | 0.0 | 0.00 Modify | 0.21585 | 0.21585 | 0.21585 | 0.0 | 0.89 Other | | 0.01683 | | | 0.07 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 12091 ave 12091 max 12091 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 1.63461e+06 ave 1.63461e+06 max 1.63461e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1634608 Ave neighs/atom = 817.304 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 332.293370783222, Press = 0.278387273689419 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 10.33 | 10.33 | 10.33 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 14000 -8811.8632 -8811.8632 -8897.0117 -8897.0117 329.53362 329.53362 88908.821 88908.821 780.40313 780.40313 15000 -8803.4016 -8803.4016 -8893.8043 -8893.8043 349.86778 349.86778 89003.013 89003.013 -60.002103 -60.002103 Loop time of 22.6039 on 1 procs for 1000 steps with 2000 atoms Performance: 3.822 ns/day, 6.279 hours/ns, 44.240 timesteps/s 46.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 22.2 | 22.2 | 22.2 | 0.0 | 98.21 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.12694 | 0.12694 | 0.12694 | 0.0 | 0.56 Output | 2.1935e-05 | 2.1935e-05 | 2.1935e-05 | 0.0 | 0.00 Modify | 0.2614 | 0.2614 | 0.2614 | 0.0 | 1.16 Other | | 0.0156 | | | 0.07 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 12115 ave 12115 max 12115 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 1.63644e+06 ave 1.63644e+06 max 1.63644e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1636444 Ave neighs/atom = 818.222 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 332.493700277318, Press = -1.2858311880455 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 10.33 | 10.33 | 10.33 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 15000 -8803.4016 -8803.4016 -8893.8043 -8893.8043 349.86778 349.86778 89003.013 89003.013 -60.002103 -60.002103 16000 -8809.4222 -8809.4222 -8896.6831 -8896.6831 337.70889 337.70889 88976.947 88976.947 -181.66642 -181.66642 Loop time of 22.3244 on 1 procs for 1000 steps with 2000 atoms Performance: 3.870 ns/day, 6.201 hours/ns, 44.794 timesteps/s 47.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 21.9 | 21.9 | 21.9 | 0.0 | 98.10 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.16344 | 0.16344 | 0.16344 | 0.0 | 0.73 Output | 2.7895e-05 | 2.7895e-05 | 2.7895e-05 | 0.0 | 0.00 Modify | 0.20868 | 0.20868 | 0.20868 | 0.0 | 0.93 Other | | 0.0522 | | | 0.23 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 12117 ave 12117 max 12117 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 1.63401e+06 ave 1.63401e+06 max 1.63401e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1634014 Ave neighs/atom = 817.007 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 332.793110690131, Press = 0.132366413145282 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 10.33 | 10.33 | 10.33 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 16000 -8809.4222 -8809.4222 -8896.6831 -8896.6831 337.70889 337.70889 88976.947 88976.947 -181.66642 -181.66642 17000 -8808.0837 -8808.0837 -8895.2597 -8895.2597 337.38006 337.38006 88956.261 88956.261 291.70727 291.70727 Loop time of 22.1555 on 1 procs for 1000 steps with 2000 atoms Performance: 3.900 ns/day, 6.154 hours/ns, 45.136 timesteps/s 47.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 21.751 | 21.751 | 21.751 | 0.0 | 98.18 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.19704 | 0.19704 | 0.19704 | 0.0 | 0.89 Output | 2.8849e-05 | 2.8849e-05 | 2.8849e-05 | 0.0 | 0.00 Modify | 0.19161 | 0.19161 | 0.19161 | 0.0 | 0.86 Other | | 0.01559 | | | 0.07 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 12085 ave 12085 max 12085 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 1.63487e+06 ave 1.63487e+06 max 1.63487e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1634868 Ave neighs/atom = 817.434 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 332.822193389479, Press = 0.763978204715009 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 10.33 | 10.33 | 10.33 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 17000 -8808.0837 -8808.0837 -8895.2597 -8895.2597 337.38006 337.38006 88956.261 88956.261 291.70727 291.70727 18000 -8811.6823 -8811.6823 -8899.9649 -8899.9649 341.6625 341.6625 88946.548 88946.548 28.023649 28.023649 Loop time of 22.2443 on 1 procs for 1000 steps with 2000 atoms Performance: 3.884 ns/day, 6.179 hours/ns, 44.955 timesteps/s 48.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 21.932 | 21.932 | 21.932 | 0.0 | 98.59 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.12674 | 0.12674 | 0.12674 | 0.0 | 0.57 Output | 2.8133e-05 | 2.8133e-05 | 2.8133e-05 | 0.0 | 0.00 Modify | 0.17046 | 0.17046 | 0.17046 | 0.0 | 0.77 Other | | 0.01553 | | | 0.07 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 12125 ave 12125 max 12125 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 1.63523e+06 ave 1.63523e+06 max 1.63523e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1635230 Ave neighs/atom = 817.615 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 332.942902053683, Press = -0.452319271753875 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 10.33 | 10.33 | 10.33 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 18000 -8811.6823 -8811.6823 -8899.9649 -8899.9649 341.6625 341.6625 88946.548 88946.548 28.023649 28.023649 19000 -8807.464 -8807.464 -8894.2919 -8894.2919 336.0326 336.0326 89111.659 89111.659 -1831.3713 -1831.3713 Loop time of 18.86 on 1 procs for 1000 steps with 2000 atoms Performance: 4.581 ns/day, 5.239 hours/ns, 53.022 timesteps/s 55.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 18.587 | 18.587 | 18.587 | 0.0 | 98.55 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.12581 | 0.12581 | 0.12581 | 0.0 | 0.67 Output | 2.8849e-05 | 2.8849e-05 | 2.8849e-05 | 0.0 | 0.00 Modify | 0.13173 | 0.13173 | 0.13173 | 0.0 | 0.70 Other | | 0.01566 | | | 0.08 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 12105 ave 12105 max 12105 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 1.63524e+06 ave 1.63524e+06 max 1.63524e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1635238 Ave neighs/atom = 817.619 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 333.01565848194, Press = 0.288665227596064 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 10.33 | 10.33 | 10.33 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 19000 -8807.464 -8807.464 -8894.2919 -8894.2919 336.0326 336.0326 89111.659 89111.659 -1831.3713 -1831.3713 20000 -8809.1746 -8809.1746 -8894.2311 -8894.2311 329.17728 329.17728 88924.765 88924.765 744.20775 744.20775 Loop time of 20.2584 on 1 procs for 1000 steps with 2000 atoms Performance: 4.265 ns/day, 5.627 hours/ns, 49.362 timesteps/s 52.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 19.933 | 19.933 | 19.933 | 0.0 | 98.40 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.12643 | 0.12643 | 0.12643 | 0.0 | 0.62 Output | 2.8133e-05 | 2.8133e-05 | 2.8133e-05 | 0.0 | 0.00 Modify | 0.18282 | 0.18282 | 0.18282 | 0.0 | 0.90 Other | | 0.01567 | | | 0.08 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 12099 ave 12099 max 12099 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 1.632e+06 ave 1.632e+06 max 1.632e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1632002 Ave neighs/atom = 816.001 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 333.097320055656, Press = 1.07482282076427 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 10.33 | 10.33 | 10.33 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 20000 -8809.1746 -8809.1746 -8894.2311 -8894.2311 329.17728 329.17728 88924.765 88924.765 744.20775 744.20775 21000 -8809.3641 -8809.3641 -8896.9569 -8896.9569 338.99339 338.99339 88992.104 88992.104 -306.61936 -306.61936 Loop time of 21.1254 on 1 procs for 1000 steps with 2000 atoms Performance: 4.090 ns/day, 5.868 hours/ns, 47.336 timesteps/s 50.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 20.76 | 20.76 | 20.76 | 0.0 | 98.27 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.14634 | 0.14634 | 0.14634 | 0.0 | 0.69 Output | 3.2902e-05 | 3.2902e-05 | 3.2902e-05 | 0.0 | 0.00 Modify | 0.20324 | 0.20324 | 0.20324 | 0.0 | 0.96 Other | | 0.01579 | | | 0.07 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 12103 ave 12103 max 12103 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 1.63627e+06 ave 1.63627e+06 max 1.63627e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1636268 Ave neighs/atom = 818.134 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 333.329937016128, Press = -0.399136694080631 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 10.33 | 10.33 | 10.33 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 21000 -8809.3641 -8809.3641 -8896.9569 -8896.9569 338.99339 338.99339 88992.104 88992.104 -306.61936 -306.61936 22000 -8806.2884 -8806.2884 -8893.4032 -8893.4032 337.14303 337.14303 88982.586 88982.586 72.589542 72.589542 Loop time of 19.3109 on 1 procs for 1000 steps with 2000 atoms Performance: 4.474 ns/day, 5.364 hours/ns, 51.784 timesteps/s 54.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 18.998 | 18.998 | 18.998 | 0.0 | 98.38 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.14618 | 0.14618 | 0.14618 | 0.0 | 0.76 Output | 2.8849e-05 | 2.8849e-05 | 2.8849e-05 | 0.0 | 0.00 Modify | 0.13156 | 0.13156 | 0.13156 | 0.0 | 0.68 Other | | 0.03563 | | | 0.18 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 12113 ave 12113 max 12113 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 1.63479e+06 ave 1.63479e+06 max 1.63479e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1634794 Ave neighs/atom = 817.397 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 333.389838102582, Press = 0.430229402291068 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 10.33 | 10.33 | 10.33 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 22000 -8806.2884 -8806.2884 -8893.4032 -8893.4032 337.14303 337.14303 88982.586 88982.586 72.589542 72.589542 23000 -8810.5239 -8810.5239 -8895.421 -8895.421 328.56055 328.56055 88961.02 88961.02 224.53362 224.53362 Loop time of 18.2391 on 1 procs for 1000 steps with 2000 atoms Performance: 4.737 ns/day, 5.066 hours/ns, 54.827 timesteps/s 57.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 17.926 | 17.926 | 17.926 | 0.0 | 98.28 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.16653 | 0.16653 | 0.16653 | 0.0 | 0.91 Output | 2.2888e-05 | 2.2888e-05 | 2.2888e-05 | 0.0 | 0.00 Modify | 0.13089 | 0.13089 | 0.13089 | 0.0 | 0.72 Other | | 0.01558 | | | 0.09 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 12125 ave 12125 max 12125 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 1.63482e+06 ave 1.63482e+06 max 1.63482e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1634818 Ave neighs/atom = 817.409 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 333.450078987836, Press = 0.199204846777078 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 10.33 | 10.33 | 10.33 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 23000 -8810.5239 -8810.5239 -8895.421 -8895.421 328.56055 328.56055 88961.02 88961.02 224.53362 224.53362 24000 -8814.7152 -8814.7152 -8897.0147 -8897.0147 318.50762 318.50762 88980.062 88980.062 -279.44271 -279.44271 Loop time of 20.309 on 1 procs for 1000 steps with 2000 atoms Performance: 4.254 ns/day, 5.641 hours/ns, 49.239 timesteps/s 51.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 19.834 | 19.834 | 19.834 | 0.0 | 97.66 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.14578 | 0.14578 | 0.14578 | 0.0 | 0.72 Output | 3.2902e-05 | 3.2902e-05 | 3.2902e-05 | 0.0 | 0.00 Modify | 0.25315 | 0.25315 | 0.25315 | 0.0 | 1.25 Other | | 0.0756 | | | 0.37 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 12093 ave 12093 max 12093 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 1.63515e+06 ave 1.63515e+06 max 1.63515e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1635148 Ave neighs/atom = 817.574 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 333.416371579706, Press = 0.074407467978951 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 10.33 | 10.33 | 10.33 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 24000 -8814.7152 -8814.7152 -8897.0147 -8897.0147 318.50762 318.50762 88980.062 88980.062 -279.44271 -279.44271 25000 -8808.4535 -8808.4535 -8896.3496 -8896.3496 340.1672 340.1672 88893.436 88893.436 1066.434 1066.434 Loop time of 20.8996 on 1 procs for 1000 steps with 2000 atoms Performance: 4.134 ns/day, 5.805 hours/ns, 47.848 timesteps/s 50.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 20.538 | 20.538 | 20.538 | 0.0 | 98.27 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.13584 | 0.13584 | 0.13584 | 0.0 | 0.65 Output | 2.9087e-05 | 2.9087e-05 | 2.9087e-05 | 0.0 | 0.00 Modify | 0.19067 | 0.19067 | 0.19067 | 0.0 | 0.91 Other | | 0.0355 | | | 0.17 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 12109 ave 12109 max 12109 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 1.63443e+06 ave 1.63443e+06 max 1.63443e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1634428 Ave neighs/atom = 817.214 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 333.247044191913, Press = 0.446933270912624 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 10.33 | 10.33 | 10.33 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 25000 -8808.4535 -8808.4535 -8896.3496 -8896.3496 340.1672 340.1672 88893.436 88893.436 1066.434 1066.434 26000 -8811.9754 -8811.9754 -8895.5605 -8895.5605 323.48309 323.48309 88973.51 88973.51 -1.9885197 -1.9885197 Loop time of 18.2696 on 1 procs for 1000 steps with 2000 atoms Performance: 4.729 ns/day, 5.075 hours/ns, 54.736 timesteps/s 58.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 17.976 | 17.976 | 17.976 | 0.0 | 98.39 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.14615 | 0.14615 | 0.14615 | 0.0 | 0.80 Output | 2.1935e-05 | 2.1935e-05 | 2.1935e-05 | 0.0 | 0.00 Modify | 0.11157 | 0.11157 | 0.11157 | 0.0 | 0.61 Other | | 0.03559 | | | 0.19 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 12101 ave 12101 max 12101 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 1.63657e+06 ave 1.63657e+06 max 1.63657e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1636574 Ave neighs/atom = 818.287 Neighbor list builds = 0 Dangerous builds = 0 if "${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_T333.15.out" else "print 'not_converged' file output/vol_T333.15.out" print '${V}' file output/vol_T333.15.out 88974.2831273482 print "LAMMPS calculation completed" LAMMPS calculation completed quit 0