# Variables that can be adjusted by kim-lammps-preprocessor to switch unit sets for # Simulator Models variable _u_distance equal 1.0 variable _u_energy equal 1.0 variable _u_mass equal 1.0 variable _u_time equal 1.0 variable _u_pressure equal 1.0 variable _u_temperature equal 1.0 # This line may be swapped out by kim-lammps-preprocessor if running against a Simulator # Model whose atom_style is not 'atomic' atom_style atomic # periodic boundary conditions along all three dimensions boundary p p p # Set neighbor skin variable neigh_skin equal 2.0*${_u_distance} variable neigh_skin equal 2.0*1 neighbor ${neigh_skin} bin neighbor 2 bin # create a supercell with cubic lattice (fcc, bcc, sc, or diamond) # using 10*10*10 conventional (orthogonal) unit cells variable latticeconst_converted equal 3.390116661787033*${_u_distance} variable latticeconst_converted equal 3.390116661787033*1 lattice bcc ${latticeconst_converted} lattice bcc 3.39011666178703 Lattice spacing in x,y,z = 3.39012 3.39012 3.39012 region simbox block 0 10 0 10 0 10 units lattice create_box 1 simbox Created orthogonal box = (0 0 0) to (33.9012 33.9012 33.9012) 1 by 1 by 1 MPI processor grid create_atoms 1 box Created 2000 atoms create_atoms CPU = 0.00022006 secs variable mass_converted equal 95.94*${_u_mass} variable mass_converted equal 95.94*1 # specify which KIM Model to use pair_style kim LJ_ElliottAkerson_2015_Universal__MO_959249795837_003 pair_coeff * * Mo mass 1 ${mass_converted} mass 1 95.94 # initial volume variable v equal vol # assign formula variable V0 equal ${v} # evaluate initial value variable V0 equal 38962.2412051832 variable V0_metal equal ${V0}/(${_u_distance}*${_u_distance}*${_u_distance}) variable V0_metal equal 38962.2412051832/(${_u_distance}*${_u_distance}*${_u_distance}) variable V0_metal equal 38962.2412051832/(1*${_u_distance}*${_u_distance}) variable V0_metal equal 38962.2412051832/(1*1*${_u_distance}) variable V0_metal equal 38962.2412051832/(1*1*1) variable V0_metal_times1000 equal ${V0_metal}*1000 variable V0_metal_times1000 equal 38962.2412051832*1000 print "Initial system volume: ${V0_metal} Angstroms^3" Initial system volume: 38962.2412051832 Angstroms^3 # set the time step to 0.001 picoseconds variable timestep_converted equal 0.001*${_u_time} variable timestep_converted equal 0.001*1 timestep ${timestep_converted} timestep 0.001 variable temp_converted equal 253.15*${_u_temperature} variable temp_converted equal 253.15*1 variable Tdamp_converted equal 0.1*${_u_time} variable Tdamp_converted equal 0.1*1 variable press_converted equal 0.0*${_u_pressure} variable press_converted equal 0.0*1 variable Pdamp_converted equal 1*${_u_time} variable Pdamp_converted equal 1*1 # create initial velocities consistent with the chosen temperature velocity all create ${temp_converted} 17 mom yes rot yes velocity all create 253.15 17 mom yes rot yes # set NPT ensemble for all atoms fix ensemble all npt temp ${temp_converted} ${temp_converted} ${Tdamp_converted} iso ${press_converted} ${press_converted} ${Pdamp_converted} fix ensemble all npt temp 253.15 ${temp_converted} ${Tdamp_converted} iso ${press_converted} ${press_converted} ${Pdamp_converted} fix ensemble all npt temp 253.15 253.15 ${Tdamp_converted} iso ${press_converted} ${press_converted} ${Pdamp_converted} fix ensemble all npt temp 253.15 253.15 0.1 iso ${press_converted} ${press_converted} ${Pdamp_converted} fix ensemble all npt temp 253.15 253.15 0.1 iso 0 ${press_converted} ${Pdamp_converted} fix ensemble all npt temp 253.15 253.15 0.1 iso 0 0 ${Pdamp_converted} fix ensemble all npt temp 253.15 253.15 0.1 iso 0 0 1 # compute the time averages of pressure, temperature, and volume, respectively # ignore the first 5000 timesteps variable etotal_metal equal etotal/${_u_energy} variable etotal_metal equal etotal/1 variable pe_metal equal pe/${_u_energy} variable pe_metal equal pe/1 variable T_metal equal temp/${_u_temperature} variable T_metal equal temp/1 variable V_metal equal vol/(${_u_distance}*${_u_distance}*${_u_distance}) variable V_metal equal vol/(1*${_u_distance}*${_u_distance}) variable V_metal equal vol/(1*1*${_u_distance}) variable V_metal equal vol/(1*1*1) variable P_metal equal press/${_u_pressure} variable P_metal equal press/1 fix avgmyTemp all ave/time 5 20 100 v_T_metal ave running start 5000 fix avgmyPress all ave/time 5 20 100 v_P_metal ave running start 5000 fix avgmyVol all ave/time 5 20 100 v_V_metal ave running start 5000 # extract fix quantities into variables so they can be used in if-else logic later. variable T equal f_avgmyTemp variable P equal f_avgmyPress variable V equal f_avgmyVol # set error bounds for temperature and pressure in original metal units (K and bar) variable T_low equal "253.15 - 0.2" variable T_up equal "253.15 + 0.2" variable P_low equal "0.0 - 0.2" variable P_up equal "0.0 + 0.2" # print to logfile every 1000 timesteps thermo_style custom step etotal v_etotal_metal pe v_pe_metal temp v_T_metal vol v_V_metal press v_P_metal thermo 1000 # Run a simulation for at most 2000*1000 timesteps. At each 1000th time step, check # whether the temperature and pressure have converged. If yes, break. label top variable a loop 2000 run 1000 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 20.5307 ghost atom cutoff = 20.5307 binsize = 10.2653, bins = 4 4 4 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) = 20.81 | 20.81 | 20.81 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 0 -71175.871 -71175.871 -71241.282 -71241.282 253.15 253.15 38962.241 38962.241 1792.4546 1792.4546 1000 -72587.234 -72587.234 -72650.337 -72650.337 244.21472 244.21472 38632.716 38632.716 -526.68992 -526.68992 Loop time of 31.4731 on 1 procs for 1000 steps with 2000 atoms Performance: 2.745 ns/day, 8.743 hours/ns, 31.773 timesteps/s 54.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 30.344 | 30.344 | 30.344 | 0.0 | 96.41 Neigh | 0.62907 | 0.62907 | 0.62907 | 0.0 | 2.00 Comm | 0.2737 | 0.2737 | 0.2737 | 0.0 | 0.87 Output | 3.7909e-05 | 3.7909e-05 | 3.7909e-05 | 0.0 | 0.00 Modify | 0.20634 | 0.20634 | 0.20634 | 0.0 | 0.66 Other | | 0.01974 | | | 0.06 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 19791 ave 19791 max 19791 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: 3.75593e+06 ave 3.75593e+06 max 3.75593e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 3755926 Ave neighs/atom = 1877.96 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 = ${P}" flag: Temp = 0, Press = 0 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 20.81 | 20.81 | 20.81 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 1000 -72587.234 -72587.234 -72650.337 -72650.337 244.21472 244.21472 38632.716 38632.716 -526.68992 -526.68992 2000 -72590.278 -72590.278 -72662.317 -72662.317 278.79748 278.79748 38632.083 38632.083 -3631.7557 -3631.7557 Loop time of 30.2201 on 1 procs for 1000 steps with 2000 atoms Performance: 2.859 ns/day, 8.394 hours/ns, 33.091 timesteps/s 55.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 29.786 | 29.786 | 29.786 | 0.0 | 98.56 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.22893 | 0.22893 | 0.22893 | 0.0 | 0.76 Output | 3.5048e-05 | 3.5048e-05 | 3.5048e-05 | 0.0 | 0.00 Modify | 0.18584 | 0.18584 | 0.18584 | 0.0 | 0.61 Other | | 0.01977 | | | 0.07 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 19828 ave 19828 max 19828 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 3.75965e+06 ave 3.75965e+06 max 3.75965e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 3759652 Ave neighs/atom = 1879.83 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 0, Press = 0 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 20.81 | 20.81 | 20.81 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 2000 -72590.278 -72590.278 -72662.317 -72662.317 278.79748 278.79748 38632.083 38632.083 -3631.7557 -3631.7557 3000 -72602.277 -72602.277 -72666.186 -72666.186 247.3324 247.3324 38633.817 38633.817 -6341.1924 -6341.1924 Loop time of 25.8714 on 1 procs for 1000 steps with 2000 atoms Performance: 3.340 ns/day, 7.187 hours/ns, 38.653 timesteps/s 64.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 25.596 | 25.596 | 25.596 | 0.0 | 98.94 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.14933 | 0.14933 | 0.14933 | 0.0 | 0.58 Output | 5.6028e-05 | 5.6028e-05 | 5.6028e-05 | 0.0 | 0.00 Modify | 0.10598 | 0.10598 | 0.10598 | 0.0 | 0.41 Other | | 0.02004 | | | 0.08 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 19814 ave 19814 max 19814 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 3.76056e+06 ave 3.76056e+06 max 3.76056e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 3760558 Ave neighs/atom = 1880.28 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 0, Press = 0 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 20.81 | 20.81 | 20.81 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 3000 -72602.277 -72602.277 -72666.186 -72666.186 247.3324 247.3324 38633.817 38633.817 -6341.1924 -6341.1924 4000 -72592.413 -72592.413 -72660.223 -72660.223 262.43161 262.43161 38639.433 38639.433 -8449.3534 -8449.3534 Loop time of 28.0658 on 1 procs for 1000 steps with 2000 atoms Performance: 3.078 ns/day, 7.796 hours/ns, 35.631 timesteps/s 59.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 27.643 | 27.643 | 27.643 | 0.0 | 98.49 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.21004 | 0.21004 | 0.21004 | 0.0 | 0.75 Output | 3.8862e-05 | 3.8862e-05 | 3.8862e-05 | 0.0 | 0.00 Modify | 0.18677 | 0.18677 | 0.18677 | 0.0 | 0.67 Other | | 0.02589 | | | 0.09 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 19813 ave 19813 max 19813 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 3.75971e+06 ave 3.75971e+06 max 3.75971e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 3759708 Ave neighs/atom = 1879.85 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 0, Press = 0 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 20.81 | 20.81 | 20.81 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 4000 -72592.413 -72592.413 -72660.223 -72660.223 262.43161 262.43161 38639.433 38639.433 -8449.3534 -8449.3534 5000 -72599.063 -72599.063 -72662.843 -72662.843 246.83463 246.83463 38637.756 38637.756 -8384.2333 -8384.2333 Loop time of 30.9724 on 1 procs for 1000 steps with 2000 atoms Performance: 2.790 ns/day, 8.603 hours/ns, 32.287 timesteps/s 54.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 30.456 | 30.456 | 30.456 | 0.0 | 98.33 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.19797 | 0.19797 | 0.19797 | 0.0 | 0.64 Output | 2.8849e-05 | 2.8849e-05 | 2.8849e-05 | 0.0 | 0.00 Modify | 0.27947 | 0.27947 | 0.27947 | 0.0 | 0.90 Other | | 0.03934 | | | 0.13 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 19833 ave 19833 max 19833 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 3.75856e+06 ave 3.75856e+06 max 3.75856e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 3758560 Ave neighs/atom = 1879.28 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 247.909471115306, Press = -438.581582984148 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 20.81 | 20.81 | 20.81 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 5000 -72599.063 -72599.063 -72662.843 -72662.843 246.83463 246.83463 38637.756 38637.756 -8384.2333 -8384.2333 6000 -72596.439 -72596.439 -72659.35 -72659.35 243.4715 243.4715 38633.979 38633.979 -5101.5464 -5101.5464 Loop time of 29.2792 on 1 procs for 1000 steps with 2000 atoms Performance: 2.951 ns/day, 8.133 hours/ns, 34.154 timesteps/s 57.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 28.96 | 28.96 | 28.96 | 0.0 | 98.91 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.14952 | 0.14952 | 0.14952 | 0.0 | 0.51 Output | 2.7895e-05 | 2.7895e-05 | 2.7895e-05 | 0.0 | 0.00 Modify | 0.13012 | 0.13012 | 0.13012 | 0.0 | 0.44 Other | | 0.03969 | | | 0.14 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 19820 ave 19820 max 19820 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 3.76034e+06 ave 3.76034e+06 max 3.76034e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 3760342 Ave neighs/atom = 1880.17 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 253.721637731503, Press = -18.9953345260373 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 20.81 | 20.81 | 20.81 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 6000 -72596.439 -72596.439 -72659.35 -72659.35 243.4715 243.4715 38633.979 38633.979 -5101.5464 -5101.5464 7000 -72595.259 -72595.259 -72659.326 -72659.326 247.94742 247.94742 38636.742 38636.742 -7267.8395 -7267.8395 Loop time of 33.8534 on 1 procs for 1000 steps with 2000 atoms Performance: 2.552 ns/day, 9.404 hours/ns, 29.539 timesteps/s 49.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 33.376 | 33.376 | 33.376 | 0.0 | 98.59 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.26886 | 0.26886 | 0.26886 | 0.0 | 0.79 Output | 2.8849e-05 | 2.8849e-05 | 2.8849e-05 | 0.0 | 0.00 Modify | 0.17836 | 0.17836 | 0.17836 | 0.0 | 0.53 Other | | 0.02977 | | | 0.09 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 19817 ave 19817 max 19817 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 3.76012e+06 ave 3.76012e+06 max 3.76012e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 3760124 Ave neighs/atom = 1880.06 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 252.88319358839, Press = -10.8637354747964 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 20.81 | 20.81 | 20.81 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 7000 -72595.259 -72595.259 -72659.326 -72659.326 247.94742 247.94742 38636.742 38636.742 -7267.8395 -7267.8395 8000 -72598.852 -72598.852 -72662.929 -72662.929 247.9862 247.9862 38636.725 38636.725 -7359.8272 -7359.8272 Loop time of 34.4833 on 1 procs for 1000 steps with 2000 atoms Performance: 2.506 ns/day, 9.579 hours/ns, 29.000 timesteps/s 48.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 34.016 | 34.016 | 34.016 | 0.0 | 98.65 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.21021 | 0.21021 | 0.21021 | 0.0 | 0.61 Output | 2.3127e-05 | 2.3127e-05 | 2.3127e-05 | 0.0 | 0.00 Modify | 0.20697 | 0.20697 | 0.20697 | 0.0 | 0.60 Other | | 0.04962 | | | 0.14 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 19819 ave 19819 max 19819 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 3.76031e+06 ave 3.76031e+06 max 3.76031e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 3760312 Ave neighs/atom = 1880.16 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 253.339503791967, Press = 0.940496567894704 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 20.81 | 20.81 | 20.81 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 8000 -72598.852 -72598.852 -72662.929 -72662.929 247.9862 247.9862 38636.725 38636.725 -7359.8272 -7359.8272 9000 -72593.253 -72593.253 -72658.834 -72658.834 253.80802 253.80802 38622.478 38622.478 2009.4475 2009.4475 Loop time of 42.4003 on 1 procs for 1000 steps with 2000 atoms Performance: 2.038 ns/day, 11.778 hours/ns, 23.585 timesteps/s 40.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 41.752 | 41.752 | 41.752 | 0.0 | 98.47 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.36114 | 0.36114 | 0.36114 | 0.0 | 0.85 Output | 2.7895e-05 | 2.7895e-05 | 2.7895e-05 | 0.0 | 0.00 Modify | 0.26773 | 0.26773 | 0.26773 | 0.0 | 0.63 Other | | 0.01974 | | | 0.05 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 19813 ave 19813 max 19813 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 3.76075e+06 ave 3.76075e+06 max 3.76075e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 3760748 Ave neighs/atom = 1880.37 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 253.13011749715, Press = 0.22573315501854 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 20.81 | 20.81 | 20.81 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 9000 -72593.253 -72593.253 -72658.834 -72658.834 253.80802 253.80802 38622.478 38622.478 2009.4475 2009.4475 10000 -72599.283 -72599.283 -72664.9 -72664.9 253.94381 253.94381 38618.166 38618.166 3540.419 3540.419 Loop time of 42.8963 on 1 procs for 1000 steps with 2000 atoms Performance: 2.014 ns/day, 11.916 hours/ns, 23.312 timesteps/s 39.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 42.378 | 42.378 | 42.378 | 0.0 | 98.79 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.27082 | 0.27082 | 0.27082 | 0.0 | 0.63 Output | 2.9087e-05 | 2.9087e-05 | 2.9087e-05 | 0.0 | 0.00 Modify | 0.20744 | 0.20744 | 0.20744 | 0.0 | 0.48 Other | | 0.0396 | | | 0.09 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 19817 ave 19817 max 19817 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 3.761e+06 ave 3.761e+06 max 3.761e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 3761004 Ave neighs/atom = 1880.5 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 253.124327274762, Press = 0.828296751812111 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 20.81 | 20.81 | 20.81 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 10000 -72599.283 -72599.283 -72664.9 -72664.9 253.94381 253.94381 38618.166 38618.166 3540.419 3540.419 11000 -72594.751 -72594.751 -72659.644 -72659.644 251.14147 251.14147 38633.912 38633.912 -4398.6615 -4398.6615 Loop time of 48.2646 on 1 procs for 1000 steps with 2000 atoms Performance: 1.790 ns/day, 13.407 hours/ns, 20.719 timesteps/s 35.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 47.634 | 47.634 | 47.634 | 0.0 | 98.69 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.40536 | 0.40536 | 0.40536 | 0.0 | 0.84 Output | 2.9087e-05 | 2.9087e-05 | 2.9087e-05 | 0.0 | 0.00 Modify | 0.20579 | 0.20579 | 0.20579 | 0.0 | 0.43 Other | | 0.01946 | | | 0.04 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 19818 ave 19818 max 19818 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 3.7627e+06 ave 3.7627e+06 max 3.7627e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 3762696 Ave neighs/atom = 1881.35 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 253.240518516182, Press = -0.507529758408167 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 20.81 | 20.81 | 20.81 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 11000 -72594.751 -72594.751 -72659.644 -72659.644 251.14147 251.14147 38633.912 38633.912 -4398.6615 -4398.6615 12000 -72596.821 -72596.821 -72661.156 -72661.156 248.98233 248.98233 38643.41 38643.41 -11248.652 -11248.652 Loop time of 48.8451 on 1 procs for 1000 steps with 2000 atoms Performance: 1.769 ns/day, 13.568 hours/ns, 20.473 timesteps/s 34.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 48.202 | 48.202 | 48.202 | 0.0 | 98.68 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.25664 | 0.25664 | 0.25664 | 0.0 | 0.53 Output | 2.9802e-05 | 2.9802e-05 | 2.9802e-05 | 0.0 | 0.00 Modify | 0.34683 | 0.34683 | 0.34683 | 0.0 | 0.71 Other | | 0.03974 | | | 0.08 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 19819 ave 19819 max 19819 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 3.75984e+06 ave 3.75984e+06 max 3.75984e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 3759842 Ave neighs/atom = 1879.92 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 253.088587196785, Press = -2.84099468683747 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 20.81 | 20.81 | 20.81 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 12000 -72596.821 -72596.821 -72661.156 -72661.156 248.98233 248.98233 38643.41 38643.41 -11248.652 -11248.652 13000 -72597.566 -72597.566 -72661.94 -72661.94 249.13348 249.13348 38633.268 38633.268 -4551.8591 -4551.8591 Loop time of 48.1045 on 1 procs for 1000 steps with 2000 atoms Performance: 1.796 ns/day, 13.362 hours/ns, 20.788 timesteps/s 35.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 47.477 | 47.477 | 47.477 | 0.0 | 98.70 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.36127 | 0.36127 | 0.36127 | 0.0 | 0.75 Output | 2.8849e-05 | 2.8849e-05 | 2.8849e-05 | 0.0 | 0.00 Modify | 0.20633 | 0.20633 | 0.20633 | 0.0 | 0.43 Other | | 0.05963 | | | 0.12 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 19812 ave 19812 max 19812 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 3.75992e+06 ave 3.75992e+06 max 3.75992e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 3759924 Ave neighs/atom = 1879.96 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 253.215202901911, Press = 0.634625312766573 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 20.81 | 20.81 | 20.81 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 13000 -72597.566 -72597.566 -72661.94 -72661.94 249.13348 249.13348 38633.268 38633.268 -4551.8591 -4551.8591 14000 -72594.367 -72594.367 -72659.555 -72659.555 252.28771 252.28771 38629.744 38629.744 -2985.3472 -2985.3472 Loop time of 46.5079 on 1 procs for 1000 steps with 2000 atoms Performance: 1.858 ns/day, 12.919 hours/ns, 21.502 timesteps/s 36.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 45.9 | 45.9 | 45.9 | 0.0 | 98.69 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.34248 | 0.34248 | 0.34248 | 0.0 | 0.74 Output | 2.7895e-05 | 2.7895e-05 | 2.7895e-05 | 0.0 | 0.00 Modify | 0.20547 | 0.20547 | 0.20547 | 0.0 | 0.44 Other | | 0.0596 | | | 0.13 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 19809 ave 19809 max 19809 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 3.76017e+06 ave 3.76017e+06 max 3.76017e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 3760174 Ave neighs/atom = 1880.09 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 253.120830558008, Press = -2.76893750058812 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 20.81 | 20.81 | 20.81 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 14000 -72594.367 -72594.367 -72659.555 -72659.555 252.28771 252.28771 38629.744 38629.744 -2985.3472 -2985.3472 15000 -72599.084 -72599.084 -72662.802 -72662.802 246.59402 246.59402 38633.695 38633.695 -5499.7872 -5499.7872 Loop time of 44.5543 on 1 procs for 1000 steps with 2000 atoms Performance: 1.939 ns/day, 12.376 hours/ns, 22.445 timesteps/s 38.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 43.968 | 43.968 | 43.968 | 0.0 | 98.68 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.30118 | 0.30118 | 0.30118 | 0.0 | 0.68 Output | 2.1935e-05 | 2.1935e-05 | 2.1935e-05 | 0.0 | 0.00 Modify | 0.2053 | 0.2053 | 0.2053 | 0.0 | 0.46 Other | | 0.07974 | | | 0.18 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 19809 ave 19809 max 19809 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 3.7606e+06 ave 3.7606e+06 max 3.7606e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 3760596 Ave neighs/atom = 1880.3 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 253.160444780014, Press = -5.53048155629698 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 20.81 | 20.81 | 20.81 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 15000 -72599.084 -72599.084 -72662.802 -72662.802 246.59402 246.59402 38633.695 38633.695 -5499.7872 -5499.7872 16000 -72594.088 -72594.088 -72661.011 -72661.011 258.99574 258.99574 38628.503 38628.503 -897.08533 -897.08533 Loop time of 41.8627 on 1 procs for 1000 steps with 2000 atoms Performance: 2.064 ns/day, 11.629 hours/ns, 23.888 timesteps/s 40.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 41.287 | 41.287 | 41.287 | 0.0 | 98.63 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.30923 | 0.30923 | 0.30923 | 0.0 | 0.74 Output | 2.1935e-05 | 2.1935e-05 | 2.1935e-05 | 0.0 | 0.00 Modify | 0.16638 | 0.16638 | 0.16638 | 0.0 | 0.40 Other | | 0.09972 | | | 0.24 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 19798 ave 19798 max 19798 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 3.76104e+06 ave 3.76104e+06 max 3.76104e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 3761036 Ave neighs/atom = 1880.52 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 253.183768759943, Press = -2.60142578449438 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 20.81 | 20.81 | 20.81 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 16000 -72594.088 -72594.088 -72661.011 -72661.011 258.99574 258.99574 38628.503 38628.503 -897.08533 -897.08533 17000 -72597.738 -72597.738 -72663.705 -72663.705 255.30053 255.30053 38624.922 38624.922 204.92044 204.92044 Loop time of 38.743 on 1 procs for 1000 steps with 2000 atoms Performance: 2.230 ns/day, 10.762 hours/ns, 25.811 timesteps/s 43.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 38.175 | 38.175 | 38.175 | 0.0 | 98.53 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.33346 | 0.33346 | 0.33346 | 0.0 | 0.86 Output | 2.1935e-05 | 2.1935e-05 | 2.1935e-05 | 0.0 | 0.00 Modify | 0.18482 | 0.18482 | 0.18482 | 0.0 | 0.48 Other | | 0.04962 | | | 0.13 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 19820 ave 19820 max 19820 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 3.76158e+06 ave 3.76158e+06 max 3.76158e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 3761576 Ave neighs/atom = 1880.79 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 253.120714935441, Press = 1.07320518177882 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 20.81 | 20.81 | 20.81 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 17000 -72597.738 -72597.738 -72663.705 -72663.705 255.30053 255.30053 38624.922 38624.922 204.92044 204.92044 18000 -72596.258 -72596.258 -72659.74 -72659.74 245.68226 245.68226 38643.904 38643.904 -11413.096 -11413.096 Loop time of 39.3548 on 1 procs for 1000 steps with 2000 atoms Performance: 2.195 ns/day, 10.932 hours/ns, 25.410 timesteps/s 42.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 38.94 | 38.94 | 38.94 | 0.0 | 98.95 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.19007 | 0.19007 | 0.19007 | 0.0 | 0.48 Output | 2.9087e-05 | 2.9087e-05 | 2.9087e-05 | 0.0 | 0.00 Modify | 0.18566 | 0.18566 | 0.18566 | 0.0 | 0.47 Other | | 0.03936 | | | 0.10 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 19805 ave 19805 max 19805 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 3.76192e+06 ave 3.76192e+06 max 3.76192e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 3761916 Ave neighs/atom = 1880.96 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 253.187495970001, Press = -2.64357682922039 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 20.81 | 20.81 | 20.81 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 18000 -72596.258 -72596.258 -72659.74 -72659.74 245.68226 245.68226 38643.904 38643.904 -11413.096 -11413.096 19000 -72595.329 -72595.329 -72660.602 -72660.602 252.6111 252.6111 38629.622 38629.622 -2179.0517 -2179.0517 Loop time of 38.176 on 1 procs for 1000 steps with 2000 atoms Performance: 2.263 ns/day, 10.604 hours/ns, 26.194 timesteps/s 44.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 37.761 | 37.761 | 37.761 | 0.0 | 98.91 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.24995 | 0.24995 | 0.24995 | 0.0 | 0.65 Output | 2.7895e-05 | 2.7895e-05 | 2.7895e-05 | 0.0 | 0.00 Modify | 0.14541 | 0.14541 | 0.14541 | 0.0 | 0.38 Other | | 0.01951 | | | 0.05 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 19827 ave 19827 max 19827 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 3.76079e+06 ave 3.76079e+06 max 3.76079e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 3760794 Ave neighs/atom = 1880.4 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 253.12787403802, Press = -2.20167752047586 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 20.81 | 20.81 | 20.81 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 19000 -72595.329 -72595.329 -72660.602 -72660.602 252.6111 252.6111 38629.622 38629.622 -2179.0517 -2179.0517 20000 -72598.43 -72598.43 -72662.532 -72662.532 248.07985 248.07985 38620.66 38620.66 2667.1776 2667.1776 Loop time of 40.5084 on 1 procs for 1000 steps with 2000 atoms Performance: 2.133 ns/day, 11.252 hours/ns, 24.686 timesteps/s 41.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 39.985 | 39.985 | 39.985 | 0.0 | 98.71 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.24927 | 0.24927 | 0.24927 | 0.0 | 0.62 Output | 2.9087e-05 | 2.9087e-05 | 2.9087e-05 | 0.0 | 0.00 Modify | 0.21509 | 0.21509 | 0.21509 | 0.0 | 0.53 Other | | 0.0593 | | | 0.15 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 19832 ave 19832 max 19832 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 3.76063e+06 ave 3.76063e+06 max 3.76063e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 3760626 Ave neighs/atom = 1880.31 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 253.168365259272, Press = -1.13436562765526 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 20.81 | 20.81 | 20.81 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 20000 -72598.43 -72598.43 -72662.532 -72662.532 248.07985 248.07985 38620.66 38620.66 2667.1776 2667.1776 21000 -72594.19 -72594.19 -72661.426 -72661.426 260.20965 260.20965 38627.365 38627.365 -1596.9575 -1596.9575 Loop time of 38.9986 on 1 procs for 1000 steps with 2000 atoms Performance: 2.215 ns/day, 10.833 hours/ns, 25.642 timesteps/s 43.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 38.515 | 38.515 | 38.515 | 0.0 | 98.76 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.25812 | 0.25812 | 0.25812 | 0.0 | 0.66 Output | 2.9087e-05 | 2.9087e-05 | 2.9087e-05 | 0.0 | 0.00 Modify | 0.20558 | 0.20558 | 0.20558 | 0.0 | 0.53 Other | | 0.0195 | | | 0.05 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 19817 ave 19817 max 19817 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 3.76227e+06 ave 3.76227e+06 max 3.76227e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 3762266 Ave neighs/atom = 1881.13 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 253.156348613922, Press = -2.4348978952014 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 20.81 | 20.81 | 20.81 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 21000 -72594.19 -72594.19 -72661.426 -72661.426 260.20965 260.20965 38627.365 38627.365 -1596.9575 -1596.9575 22000 -72598.121 -72598.121 -72663.035 -72663.035 251.2226 251.2226 38602.182 38602.182 13646.888 13646.888 Loop time of 39.5109 on 1 procs for 1000 steps with 2000 atoms Performance: 2.187 ns/day, 10.975 hours/ns, 25.310 timesteps/s 42.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 39.065 | 39.065 | 39.065 | 0.0 | 98.87 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.24065 | 0.24065 | 0.24065 | 0.0 | 0.61 Output | 2.718e-05 | 2.718e-05 | 2.718e-05 | 0.0 | 0.00 Modify | 0.14576 | 0.14576 | 0.14576 | 0.0 | 0.37 Other | | 0.05961 | | | 0.15 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 19813 ave 19813 max 19813 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 3.76135e+06 ave 3.76135e+06 max 3.76135e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 3761350 Ave neighs/atom = 1880.67 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 253.133381312258, Press = -0.619851357552578 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 20.81 | 20.81 | 20.81 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 22000 -72598.121 -72598.121 -72663.035 -72663.035 251.2226 251.2226 38602.182 38602.182 13646.888 13646.888 23000 -72595.699 -72595.699 -72661.126 -72661.126 253.21045 253.21045 38613.139 38613.139 7456.7275 7456.7275 Loop time of 40.1072 on 1 procs for 1000 steps with 2000 atoms Performance: 2.154 ns/day, 11.141 hours/ns, 24.933 timesteps/s 42.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 39.693 | 39.693 | 39.693 | 0.0 | 98.97 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.2089 | 0.2089 | 0.2089 | 0.0 | 0.52 Output | 2.8133e-05 | 2.8133e-05 | 2.8133e-05 | 0.0 | 0.00 Modify | 0.18538 | 0.18538 | 0.18538 | 0.0 | 0.46 Other | | 0.01956 | | | 0.05 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 19815 ave 19815 max 19815 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 3.76308e+06 ave 3.76308e+06 max 3.76308e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 3763080 Ave neighs/atom = 1881.54 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 253.173085450189, Press = 0.251860660820795 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 20.81 | 20.81 | 20.81 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 23000 -72595.699 -72595.699 -72661.126 -72661.126 253.21045 253.21045 38613.139 38613.139 7456.7275 7456.7275 24000 -72595.972 -72595.972 -72660.91 -72660.91 251.31879 251.31879 38624.291 38624.291 610.93708 610.93708 Loop time of 37.9109 on 1 procs for 1000 steps with 2000 atoms Performance: 2.279 ns/day, 10.531 hours/ns, 26.378 timesteps/s 44.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 37.506 | 37.506 | 37.506 | 0.0 | 98.93 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.14915 | 0.14915 | 0.14915 | 0.0 | 0.39 Output | 2.7895e-05 | 2.7895e-05 | 2.7895e-05 | 0.0 | 0.00 Modify | 0.1761 | 0.1761 | 0.1761 | 0.0 | 0.46 Other | | 0.07968 | | | 0.21 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 19819 ave 19819 max 19819 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 3.76311e+06 ave 3.76311e+06 max 3.76311e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 3763114 Ave neighs/atom = 1881.56 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 253.135741434612, Press = -1.43536054850872 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 20.81 | 20.81 | 20.81 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 24000 -72595.972 -72595.972 -72660.91 -72660.91 251.31879 251.31879 38624.291 38624.291 610.93708 610.93708 25000 -72597.727 -72597.727 -72662.274 -72662.274 249.80165 249.80165 38623.07 38623.07 1257.0209 1257.0209 Loop time of 34.9306 on 1 procs for 1000 steps with 2000 atoms Performance: 2.473 ns/day, 9.703 hours/ns, 28.628 timesteps/s 48.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 34.477 | 34.477 | 34.477 | 0.0 | 98.70 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.18879 | 0.18879 | 0.18879 | 0.0 | 0.54 Output | 2.8133e-05 | 2.8133e-05 | 2.8133e-05 | 0.0 | 0.00 Modify | 0.20534 | 0.20534 | 0.20534 | 0.0 | 0.59 Other | | 0.05954 | | | 0.17 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 19811 ave 19811 max 19811 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 3.76152e+06 ave 3.76152e+06 max 3.76152e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 3761518 Ave neighs/atom = 1880.76 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 253.172035572289, Press = -1.55815500153021 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 20.81 | 20.81 | 20.81 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 25000 -72597.727 -72597.727 -72662.274 -72662.274 249.80165 249.80165 38623.07 38623.07 1257.0209 1257.0209 26000 -72594.507 -72594.507 -72661.892 -72661.892 260.78554 260.78554 38615.581 38615.581 6367.9158 6367.9158 Loop time of 35.6057 on 1 procs for 1000 steps with 2000 atoms Performance: 2.427 ns/day, 9.890 hours/ns, 28.085 timesteps/s 47.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 35.17 | 35.17 | 35.17 | 0.0 | 98.78 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.20961 | 0.20961 | 0.20961 | 0.0 | 0.59 Output | 2.9087e-05 | 2.9087e-05 | 2.9087e-05 | 0.0 | 0.00 Modify | 0.18641 | 0.18641 | 0.18641 | 0.0 | 0.52 Other | | 0.03958 | | | 0.11 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 19825 ave 19825 max 19825 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 3.76159e+06 ave 3.76159e+06 max 3.76159e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 3761594 Ave neighs/atom = 1880.8 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 253.146798319333, Press = -0.808794336746206 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 20.81 | 20.81 | 20.81 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 26000 -72594.507 -72594.507 -72661.892 -72661.892 260.78554 260.78554 38615.581 38615.581 6367.9158 6367.9158 27000 -72598.357 -72598.357 -72661.391 -72661.391 243.94726 243.94726 38613.442 38613.442 6958.0197 6958.0197 Loop time of 34.1525 on 1 procs for 1000 steps with 2000 atoms Performance: 2.530 ns/day, 9.487 hours/ns, 29.280 timesteps/s 49.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 33.76 | 33.76 | 33.76 | 0.0 | 98.85 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.18646 | 0.18646 | 0.18646 | 0.0 | 0.55 Output | 2.9087e-05 | 2.9087e-05 | 2.9087e-05 | 0.0 | 0.00 Modify | 0.14665 | 0.14665 | 0.14665 | 0.0 | 0.43 Other | | 0.05986 | | | 0.18 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 19819 ave 19819 max 19819 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 3.76299e+06 ave 3.76299e+06 max 3.76299e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 3762988 Ave neighs/atom = 1881.49 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" jump SELF break # Write final averaged volume to file if temperature and volume have converged; otherwise wirte a # flag to indicate non-convergence. variable myStep equal step if "${myStep} < 2000000" then "print '${V}' file output/vol_T253.15.out" else "print 'not_converged' file output/vol_T253.15.out" print '${V}' file output/vol_T253.15.out 38624.9850765293 print "LAMMPS calculation completed" LAMMPS calculation completed quit 0