# 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 ${neigh_skin} bin neighbor 2 bin # create a supercell with cubic lattice (fcc, bcc, sc, or diamond) # using 10*10*10 conventional (orthogonal) unit cells variable latticeconst_converted equal 4.299560785293579*${_u_distance} variable latticeconst_converted equal 4.299560785293579*1 lattice fcc ${latticeconst_converted} lattice fcc 4.29956078529358 Lattice spacing in x,y,z = 4.29956 4.29956 4.29956 region simbox block 0 10 0 10 0 10 units lattice create_box 1 simbox Created orthogonal box = (0 0 0) to (42.9956 42.9956 42.9956) 1 by 1 by 1 MPI processor grid create_atoms 1 box Created 4000 atoms create_atoms CPU = 0.000514984 secs variable mass_converted equal 20.1797*${_u_mass} variable mass_converted equal 20.1797*1 # specify which KIM Model to use pair_style kim Morse_Shifted_Glyde_1970_Ne__MO_169434419764_002 WARNING: KIM Model does not provide `partialParticleVirial'; virial per atom will be zero (src/KIM/pair_kim.cpp:1089) pair_coeff * * Ne mass 1 ${mass_converted} mass 1 20.1797 # initial volume variable v equal vol # assign formula variable V0 equal ${v} # evaluate initial value variable V0 equal 79482.6392486835 variable V0_metal equal ${V0}/(${_u_distance}*${_u_distance}*${_u_distance}) variable V0_metal equal 79482.6392486835/(${_u_distance}*${_u_distance}*${_u_distance}) variable V0_metal equal 79482.6392486835/(1*${_u_distance}*${_u_distance}) variable V0_metal equal 79482.6392486835/(1*1*${_u_distance}) variable V0_metal equal 79482.6392486835/(1*1*1) variable V0_metal_times1000 equal ${V0_metal}*1000 variable V0_metal_times1000 equal 79482.6392486835*1000 print "Initial system volume: ${V0_metal} Angstroms^3" Initial system volume: 79482.6392486835 Angstroms^3 # set the time step to 0.001 picoseconds variable timestep_converted equal 0.001*${_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 = 10.15 ghost atom cutoff = 10.15 binsize = 5.075, bins = 9 9 9 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 10.15 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Per MPI rank memory allocation (min/avg/max) = 7.004 | 7.004 | 7.004 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 0 19.232283 19.232283 -111.62382 -111.62382 253.15 253.15 79482.639 79482.639 1758.4939 1758.4939 1000 105.11558 105.11558 -24.286221 -24.286221 250.33656 250.33656 116368.81 116368.81 3543.7776 3543.7776 Loop time of 32.4994 on 1 procs for 1000 steps with 4000 atoms Performance: 2.659 ns/day, 9.028 hours/ns, 30.770 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 | 31.117 | 31.117 | 31.117 | 0.0 | 95.75 Neigh | 0.72072 | 0.72072 | 0.72072 | 0.0 | 2.22 Comm | 0.13581 | 0.13581 | 0.13581 | 0.0 | 0.42 Output | 3.7193e-05 | 3.7193e-05 | 3.7193e-05 | 0.0 | 0.00 Modify | 0.4061 | 0.4061 | 0.4061 | 0.0 | 1.25 Other | | 0.1199 | | | 0.37 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7484 ave 7484 max 7484 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: 607296 ave 607296 max 607296 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 607296 Ave neighs/atom = 151.824 Neighbor list builds = 17 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 = ${P}" flag: Temp = 0, Press = 0 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 7.006 | 7.006 | 7.006 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 1000 105.11558 105.11558 -24.286221 -24.286221 250.33656 250.33656 116368.81 116368.81 3543.7776 3543.7776 2000 110.21675 110.21675 -21.92047 -21.92047 255.62842 255.62842 158109.36 158109.36 1798.1384 1798.1384 Loop time of 22.1099 on 1 procs for 1000 steps with 4000 atoms Performance: 3.908 ns/day, 6.142 hours/ns, 45.229 timesteps/s 44.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 20.877 | 20.877 | 20.877 | 0.0 | 94.42 Neigh | 0.71892 | 0.71892 | 0.71892 | 0.0 | 3.25 Comm | 0.069243 | 0.069243 | 0.069243 | 0.0 | 0.31 Output | 3.5048e-05 | 3.5048e-05 | 3.5048e-05 | 0.0 | 0.00 Modify | 0.40561 | 0.40561 | 0.40561 | 0.0 | 1.83 Other | | 0.03905 | | | 0.18 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6479 ave 6479 max 6479 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 441718 ave 441718 max 441718 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 441718 Ave neighs/atom = 110.43 Neighbor list builds = 20 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 0, Press = 0 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 7.009 | 7.009 | 7.009 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 2000 110.21675 110.21675 -21.92047 -21.92047 255.62842 255.62842 158109.36 158109.36 1798.1384 1798.1384 3000 113.03685 113.03685 -17.939779 -17.939779 253.38317 253.38317 202658.11 202658.11 1136.4013 1136.4013 Loop time of 18.4701 on 1 procs for 1000 steps with 4000 atoms Performance: 4.678 ns/day, 5.131 hours/ns, 54.141 timesteps/s 41.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 17.483 | 17.483 | 17.483 | 0.0 | 94.66 Neigh | 0.55813 | 0.55813 | 0.55813 | 0.0 | 3.02 Comm | 0.064264 | 0.064264 | 0.064264 | 0.0 | 0.35 Output | 4.1962e-05 | 4.1962e-05 | 4.1962e-05 | 0.0 | 0.00 Modify | 0.326 | 0.326 | 0.326 | 0.0 | 1.77 Other | | 0.0384 | | | 0.21 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5823 ave 5823 max 5823 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 343542 ave 343542 max 343542 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 343542 Ave neighs/atom = 85.8855 Neighbor list builds = 20 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 0, Press = 0 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 7.012 | 7.012 | 7.012 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 3000 113.03685 113.03685 -17.939779 -17.939779 253.38317 253.38317 202658.11 202658.11 1136.4013 1136.4013 4000 117.11174 117.11174 -14.713213 -14.713213 255.02431 255.02431 253368.92 253368.92 813.1802 813.1802 Loop time of 14.4983 on 1 procs for 1000 steps with 4000 atoms Performance: 5.959 ns/day, 4.027 hours/ns, 68.974 timesteps/s 41.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 13.529 | 13.529 | 13.529 | 0.0 | 93.32 Neigh | 0.50278 | 0.50278 | 0.50278 | 0.0 | 3.47 Comm | 0.12026 | 0.12026 | 0.12026 | 0.0 | 0.83 Output | 3.5048e-05 | 3.5048e-05 | 3.5048e-05 | 0.0 | 0.00 Modify | 0.28503 | 0.28503 | 0.28503 | 0.0 | 1.97 Other | | 0.06103 | | | 0.42 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5247 ave 5247 max 5247 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 275340 ave 275340 max 275340 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 275340 Ave neighs/atom = 68.835 Neighbor list builds = 20 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 0, Press = 0 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 7.016 | 7.016 | 7.016 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 4000 117.11174 117.11174 -14.713213 -14.713213 255.02431 255.02431 253368.92 253368.92 813.1802 813.1802 5000 118.59947 118.59947 -12.076255 -12.076255 252.80105 252.80105 311653.99 311653.99 604.58103 604.58103 Loop time of 12.5471 on 1 procs for 1000 steps with 4000 atoms Performance: 6.886 ns/day, 3.485 hours/ns, 79.700 timesteps/s 39.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 11.456 | 11.456 | 11.456 | 0.0 | 91.31 Neigh | 0.50155 | 0.50155 | 0.50155 | 0.0 | 4.00 Comm | 0.096779 | 0.096779 | 0.096779 | 0.0 | 0.77 Output | 3.2902e-05 | 3.2902e-05 | 3.2902e-05 | 0.0 | 0.00 Modify | 0.47506 | 0.47506 | 0.47506 | 0.0 | 3.79 Other | | 0.01744 | | | 0.14 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4786 ave 4786 max 4786 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 223292 ave 223292 max 223292 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 223292 Ave neighs/atom = 55.823 Neighbor list builds = 19 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 252.379623321566, Press = 616.837376905688 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 7.02 | 7.02 | 7.02 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 5000 118.59947 118.59947 -12.076255 -12.076255 252.80105 252.80105 311653.99 311653.99 604.58103 604.58103 6000 121.00891 121.00891 -10.637089 -10.637089 254.6781 254.6781 379332.94 379332.94 456.37623 456.37623 Loop time of 9.78461 on 1 procs for 1000 steps with 4000 atoms Performance: 8.830 ns/day, 2.718 hours/ns, 102.201 timesteps/s 42.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 9.0721 | 9.0721 | 9.0721 | 0.0 | 92.72 Neigh | 0.3226 | 0.3226 | 0.3226 | 0.0 | 3.30 Comm | 0.094339 | 0.094339 | 0.094339 | 0.0 | 0.96 Output | 4.6968e-05 | 4.6968e-05 | 4.6968e-05 | 0.0 | 0.00 Modify | 0.2785 | 0.2785 | 0.2785 | 0.0 | 2.85 Other | | 0.01707 | | | 0.17 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4387 ave 4387 max 4387 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 183480 ave 183480 max 183480 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 183480 Ave neighs/atom = 45.87 Neighbor list builds = 19 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 253.205238902335, Press = 531.691288076133 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 7.024 | 7.024 | 7.024 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 6000 121.00891 121.00891 -10.637089 -10.637089 254.6781 254.6781 379332.94 379332.94 456.37623 456.37623 7000 122.01646 122.01646 -8.2096044 -8.2096044 251.93114 251.93114 458555.4 458555.4 371.19285 371.19285 Loop time of 8.57527 on 1 procs for 1000 steps with 4000 atoms Performance: 10.075 ns/day, 2.382 hours/ns, 116.614 timesteps/s 40.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 7.6988 | 7.6988 | 7.6988 | 0.0 | 89.78 Neigh | 0.34972 | 0.34972 | 0.34972 | 0.0 | 4.08 Comm | 0.12249 | 0.12249 | 0.12249 | 0.0 | 1.43 Output | 3.1948e-05 | 3.1948e-05 | 3.1948e-05 | 0.0 | 0.00 Modify | 0.36769 | 0.36769 | 0.36769 | 0.0 | 4.29 Other | | 0.03656 | | | 0.43 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4036 ave 4036 max 4036 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 151962 ave 151962 max 151962 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 151962 Ave neighs/atom = 37.9905 Neighbor list builds = 19 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 253.141727036636, Press = 474.337282439146 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 7.029 | 7.029 | 7.029 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 7000 122.01646 122.01646 -8.2096044 -8.2096044 251.93114 251.93114 458555.4 458555.4 371.19285 371.19285 8000 124.07132 124.07132 -6.2021371 -6.2021371 252.02284 252.02284 550749.16 550749.16 304.82439 304.82439 Loop time of 7.37352 on 1 procs for 1000 steps with 4000 atoms Performance: 11.718 ns/day, 2.048 hours/ns, 135.620 timesteps/s 40.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 6.4682 | 6.4682 | 6.4682 | 0.0 | 87.72 Neigh | 0.38206 | 0.38206 | 0.38206 | 0.0 | 5.18 Comm | 0.049577 | 0.049577 | 0.049577 | 0.0 | 0.67 Output | 3.4094e-05 | 3.4094e-05 | 3.4094e-05 | 0.0 | 0.00 Modify | 0.35725 | 0.35725 | 0.35725 | 0.0 | 4.84 Other | | 0.1164 | | | 1.58 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3724 ave 3724 max 3724 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 126114 ave 126114 max 126114 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 126114 Ave neighs/atom = 31.5285 Neighbor list builds = 20 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 253.087930223822, Press = 426.407730109286 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 7.034 | 7.034 | 7.034 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 8000 124.07132 124.07132 -6.2021371 -6.2021371 252.02284 252.02284 550749.16 550749.16 304.82439 304.82439 9000 125.5071 125.5071 -6.6773709 -6.6773709 255.71983 255.71983 659175.99 659175.99 232.66054 232.66054 Loop time of 6.27107 on 1 procs for 1000 steps with 4000 atoms Performance: 13.778 ns/day, 1.742 hours/ns, 159.462 timesteps/s 40.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 5.3663 | 5.3663 | 5.3663 | 0.0 | 85.57 Neigh | 0.28147 | 0.28147 | 0.28147 | 0.0 | 4.49 Comm | 0.047211 | 0.047211 | 0.047211 | 0.0 | 0.75 Output | 3.4094e-05 | 3.4094e-05 | 3.4094e-05 | 0.0 | 0.00 Modify | 0.53986 | 0.53986 | 0.53986 | 0.0 | 8.61 Other | | 0.03616 | | | 0.58 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3504 ave 3504 max 3504 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 105840 ave 105840 max 105840 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 105840 Ave neighs/atom = 26.46 Neighbor list builds = 19 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 253.132003839462, Press = 386.841011752095 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 7.04 | 7.04 | 7.04 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 9000 125.5071 125.5071 -6.6773709 -6.6773709 255.71983 255.71983 659175.99 659175.99 232.66054 232.66054 10000 125.45947 125.45947 -4.561836 -4.561836 251.53503 251.53503 786260.69 786260.69 199.20674 199.20674 Loop time of 5.14635 on 1 procs for 1000 steps with 4000 atoms Performance: 16.789 ns/day, 1.430 hours/ns, 194.313 timesteps/s 43.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.4946 | 4.4946 | 4.4946 | 0.0 | 87.34 Neigh | 0.28156 | 0.28156 | 0.28156 | 0.0 | 5.47 Comm | 0.085621 | 0.085621 | 0.085621 | 0.0 | 1.66 Output | 3.3855e-05 | 3.3855e-05 | 3.3855e-05 | 0.0 | 0.00 Modify | 0.2538 | 0.2538 | 0.2538 | 0.0 | 4.93 Other | | 0.03072 | | | 0.60 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3240 ave 3240 max 3240 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 88760 ave 88760 max 88760 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 88760 Ave neighs/atom = 22.19 Neighbor list builds = 19 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 253.215752983743, Press = 353.410251457315 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 7.046 | 7.046 | 7.046 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 10000 125.45947 125.45947 -4.561836 -4.561836 251.53503 251.53503 786260.69 786260.69 199.20674 199.20674 11000 126.25979 126.25979 -4.2256413 -4.2256413 252.43291 252.43291 936462.85 936462.85 161.93491 161.93491 Loop time of 4.5744 on 1 procs for 1000 steps with 4000 atoms Performance: 18.888 ns/day, 1.271 hours/ns, 218.608 timesteps/s 41.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.9189 | 3.9189 | 3.9189 | 0.0 | 85.67 Neigh | 0.18239 | 0.18239 | 0.18239 | 0.0 | 3.99 Comm | 0.023592 | 0.023592 | 0.023592 | 0.0 | 0.52 Output | 3.4094e-05 | 3.4094e-05 | 3.4094e-05 | 0.0 | 0.00 Modify | 0.39438 | 0.39438 | 0.39438 | 0.0 | 8.62 Other | | 0.05513 | | | 1.21 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3013 ave 3013 max 3013 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 74214 ave 74214 max 74214 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 74214 Ave neighs/atom = 18.5535 Neighbor list builds = 19 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 253.251542588141, Press = 324.950286013821 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 7.053 | 7.053 | 7.053 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 11000 126.25979 126.25979 -4.2256413 -4.2256413 252.43291 252.43291 936462.85 936462.85 161.93491 161.93491 12000 127.58776 127.58776 -3.3819597 -3.3819597 253.36981 253.36981 1112704.3 1112704.3 135.3159 135.3159 Loop time of 4.0445 on 1 procs for 1000 steps with 4000 atoms Performance: 21.362 ns/day, 1.123 hours/ns, 247.249 timesteps/s 42.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.4064 | 3.4064 | 3.4064 | 0.0 | 84.22 Neigh | 0.26369 | 0.26369 | 0.26369 | 0.0 | 6.52 Comm | 0.043155 | 0.043155 | 0.043155 | 0.0 | 1.07 Output | 2.8133e-05 | 2.8133e-05 | 2.8133e-05 | 0.0 | 0.00 Modify | 0.29617 | 0.29617 | 0.29617 | 0.0 | 7.32 Other | | 0.03505 | | | 0.87 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2874 ave 2874 max 2874 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 62698 ave 62698 max 62698 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 62698 Ave neighs/atom = 15.6745 Neighbor list builds = 20 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 253.177500206704, Press = 300.136837854998 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 7.061 | 7.061 | 7.061 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 12000 127.58776 127.58776 -3.3819597 -3.3819597 253.36981 253.36981 1112704.3 1112704.3 135.3159 135.3159 13000 127.89612 127.89612 -3.0559656 -3.0559656 253.33569 253.33569 1319301.5 1319301.5 112.1841 112.1841 Loop time of 3.89403 on 1 procs for 1000 steps with 4000 atoms Performance: 22.188 ns/day, 1.082 hours/ns, 256.804 timesteps/s 38.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.0473 | 3.0473 | 3.0473 | 0.0 | 78.25 Neigh | 0.32631 | 0.32631 | 0.32631 | 0.0 | 8.38 Comm | 0.082139 | 0.082139 | 0.082139 | 0.0 | 2.11 Output | 2.5034e-05 | 2.5034e-05 | 2.5034e-05 | 0.0 | 0.00 Modify | 0.40325 | 0.40325 | 0.40325 | 0.0 | 10.36 Other | | 0.03504 | | | 0.90 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2724 ave 2724 max 2724 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 52508 ave 52508 max 52508 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 52508 Ave neighs/atom = 13.127 Neighbor list builds = 22 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 253.164361270133, Press = 278.330526184333 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 7.069 | 7.069 | 7.069 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 13000 127.89612 127.89612 -3.0559656 -3.0559656 253.33569 253.33569 1319301.5 1319301.5 112.1841 112.1841 14000 128.897 128.897 -2.5874037 -2.5874037 254.36549 254.36549 1560596.2 1560596.2 94.224859 94.224859 Loop time of 3.31647 on 1 procs for 1000 steps with 4000 atoms Performance: 26.052 ns/day, 0.921 hours/ns, 301.525 timesteps/s 41.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.6405 | 2.6405 | 2.6405 | 0.0 | 79.62 Neigh | 0.18975 | 0.18975 | 0.18975 | 0.0 | 5.72 Comm | 0.061551 | 0.061551 | 0.061551 | 0.0 | 1.86 Output | 3.2902e-05 | 3.2902e-05 | 3.2902e-05 | 0.0 | 0.00 Modify | 0.36946 | 0.36946 | 0.36946 | 0.0 | 11.14 Other | | 0.0552 | | | 1.66 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2541 ave 2541 max 2541 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 44792 ave 44792 max 44792 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 44792 Ave neighs/atom = 11.198 Neighbor list builds = 21 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 253.136466244707, Press = 259.007746167754 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 7.077 | 7.077 | 7.077 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 14000 128.897 128.897 -2.5874037 -2.5874037 254.36549 254.36549 1560596.2 1560596.2 94.224859 94.224859 15000 127.80991 127.80991 -1.9103879 -1.9103879 250.95272 250.95272 1843403.5 1843403.5 79.358388 79.358388 Loop time of 2.9073 on 1 procs for 1000 steps with 4000 atoms Performance: 29.718 ns/day, 0.808 hours/ns, 343.962 timesteps/s 41.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.3048 | 2.3048 | 2.3048 | 0.0 | 79.28 Neigh | 0.12288 | 0.12288 | 0.12288 | 0.0 | 4.23 Comm | 0.040071 | 0.040071 | 0.040071 | 0.0 | 1.38 Output | 3.4094e-05 | 3.4094e-05 | 3.4094e-05 | 0.0 | 0.00 Modify | 0.38504 | 0.38504 | 0.38504 | 0.0 | 13.24 Other | | 0.05448 | | | 1.87 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2365 ave 2365 max 2365 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 38200 ave 38200 max 38200 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 38200 Ave neighs/atom = 9.55 Neighbor list builds = 21 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 253.017362924567, Press = 241.856488617178 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 7.097 | 7.097 | 7.097 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 15000 127.80991 127.80991 -1.9103879 -1.9103879 250.95272 250.95272 1843403.5 1843403.5 79.358388 79.358388 16000 127.83535 127.83535 -1.778446 -1.778446 250.74668 250.74668 2175608.4 2175608.4 66.772178 66.772178 Loop time of 2.68293 on 1 procs for 1000 steps with 4000 atoms Performance: 32.204 ns/day, 0.745 hours/ns, 372.727 timesteps/s 40.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.2396 | 2.2396 | 2.2396 | 0.0 | 83.47 Neigh | 0.12443 | 0.12443 | 0.12443 | 0.0 | 4.64 Comm | 0.038882 | 0.038882 | 0.038882 | 0.0 | 1.45 Output | 3.4094e-05 | 3.4094e-05 | 3.4094e-05 | 0.0 | 0.00 Modify | 0.24564 | 0.24564 | 0.24564 | 0.0 | 9.16 Other | | 0.03437 | | | 1.28 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2192 ave 2192 max 2192 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 32602 ave 32602 max 32602 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 32602 Ave neighs/atom = 8.1505 Neighbor list builds = 21 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 252.92326895963, Press = 226.590645352385 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 7.107 | 7.107 | 7.107 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 16000 127.83535 127.83535 -1.778446 -1.778446 250.74668 250.74668 2175608.4 2175608.4 66.772178 66.772178 17000 129.86532 129.86532 -1.7259959 -1.7259959 254.57233 254.57233 2565808.8 2565808.8 56.155048 56.155048 Loop time of 2.34441 on 1 procs for 1000 steps with 4000 atoms Performance: 36.854 ns/day, 0.651 hours/ns, 426.546 timesteps/s 41.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.7313 | 1.7313 | 1.7313 | 0.0 | 73.85 Neigh | 0.15735 | 0.15735 | 0.15735 | 0.0 | 6.71 Comm | 0.067839 | 0.067839 | 0.067839 | 0.0 | 2.89 Output | 3.0994e-05 | 3.0994e-05 | 3.0994e-05 | 0.0 | 0.00 Modify | 0.37392 | 0.37392 | 0.37392 | 0.0 | 15.95 Other | | 0.01399 | | | 0.60 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2092 ave 2092 max 2092 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 27196 ave 27196 max 27196 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 27196 Ave neighs/atom = 6.799 Neighbor list builds = 21 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 252.867249594642, Press = 212.920246589521 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 7.119 | 7.119 | 7.119 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 17000 129.86532 129.86532 -1.7259959 -1.7259959 254.57233 254.57233 2565808.8 2565808.8 56.155048 56.155048 18000 130.97283 130.97283 -1.3042687 -1.3042687 255.89902 255.89902 3022551.6 3022551.6 48.137323 48.137323 Loop time of 2.03301 on 1 procs for 1000 steps with 4000 atoms Performance: 42.498 ns/day, 0.565 hours/ns, 491.880 timesteps/s 44.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.5014 | 1.5014 | 1.5014 | 0.0 | 73.85 Neigh | 0.095442 | 0.095442 | 0.095442 | 0.0 | 4.69 Comm | 0.057267 | 0.057267 | 0.057267 | 0.0 | 2.82 Output | 3.1948e-05 | 3.1948e-05 | 3.1948e-05 | 0.0 | 0.00 Modify | 0.34485 | 0.34485 | 0.34485 | 0.0 | 16.96 Other | | 0.03402 | | | 1.67 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 1948 ave 1948 max 1948 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 23048 ave 23048 max 23048 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23048 Ave neighs/atom = 5.762 Neighbor list builds = 22 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 252.882964884184, Press = 200.603815472365 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 7.144 | 7.144 | 7.144 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 18000 130.97283 130.97283 -1.3042687 -1.3042687 255.89902 255.89902 3022551.6 3022551.6 48.137323 48.137323 19000 126.49309 126.49309 -1.2717785 -1.2717785 247.1698 247.1698 3558100.7 3558100.7 39.051647 39.051647 Loop time of 1.87974 on 1 procs for 1000 steps with 4000 atoms Performance: 45.964 ns/day, 0.522 hours/ns, 531.987 timesteps/s 44.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.4211 | 1.4211 | 1.4211 | 0.0 | 75.60 Neigh | 0.11424 | 0.11424 | 0.11424 | 0.0 | 6.08 Comm | 0.016417 | 0.016417 | 0.016417 | 0.0 | 0.87 Output | 2.5988e-05 | 2.5988e-05 | 2.5988e-05 | 0.0 | 0.00 Modify | 0.27377 | 0.27377 | 0.27377 | 0.0 | 14.56 Other | | 0.05415 | | | 2.88 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 1791 ave 1791 max 1791 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 19548 ave 19548 max 19548 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19548 Ave neighs/atom = 4.887 Neighbor list builds = 24 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 252.890325766537, Press = 189.465290573246 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 7.172 | 7.172 | 7.172 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 19000 126.49309 126.49309 -1.2717785 -1.2717785 247.1698 247.1698 3558100.7 3558100.7 39.051647 39.051647 20000 129.66197 129.66197 -1.0914073 -1.0914073 252.95128 252.95128 4181229.5 4181229.5 33.932429 33.932429 Loop time of 2.02436 on 1 procs for 1000 steps with 4000 atoms Performance: 42.680 ns/day, 0.562 hours/ns, 493.983 timesteps/s 38.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.4589 | 1.4589 | 1.4589 | 0.0 | 72.07 Neigh | 0.1093 | 0.1093 | 0.1093 | 0.0 | 5.40 Comm | 0.065929 | 0.065929 | 0.065929 | 0.0 | 3.26 Output | 3.1948e-05 | 3.1948e-05 | 3.1948e-05 | 0.0 | 0.00 Modify | 0.35615 | 0.35615 | 0.35615 | 0.0 | 17.59 Other | | 0.03404 | | | 1.68 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 1722 ave 1722 max 1722 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 16498 ave 16498 max 16498 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 16498 Ave neighs/atom = 4.1245 Neighbor list builds = 23 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 252.822137407161, Press = 179.345222162211 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 7.187 | 7.187 | 7.187 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 20000 129.66197 129.66197 -1.0914073 -1.0914073 252.95128 252.95128 4181229.5 4181229.5 33.932429 33.932429 21000 129.58183 129.58183 -0.93935738 -0.93935738 252.50208 252.50208 4916934.3 4916934.3 28.437237 28.437237 Loop time of 1.65702 on 1 procs for 1000 steps with 4000 atoms Performance: 52.142 ns/day, 0.460 hours/ns, 603.494 timesteps/s 44.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0917 | 1.0917 | 1.0917 | 0.0 | 65.88 Neigh | 0.068045 | 0.068045 | 0.068045 | 0.0 | 4.11 Comm | 0.055449 | 0.055449 | 0.055449 | 0.0 | 3.35 Output | 3.314e-05 | 3.314e-05 | 3.314e-05 | 0.0 | 0.00 Modify | 0.40778 | 0.40778 | 0.40778 | 0.0 | 24.61 Other | | 0.03403 | | | 2.05 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 1621 ave 1621 max 1621 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 14018 ave 14018 max 14018 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14018 Ave neighs/atom = 3.5045 Neighbor list builds = 24 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 252.860505585695, Press = 170.157479240795 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 7.22 | 7.22 | 7.22 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 21000 129.58183 129.58183 -0.93935738 -0.93935738 252.50208 252.50208 4916934.3 4916934.3 28.437237 28.437237 22000 130.18442 130.18442 -0.8110825 -0.8110825 253.41969 253.41969 5773846.7 5773846.7 24.629143 24.629143 Loop time of 1.59851 on 1 procs for 1000 steps with 4000 atoms Performance: 54.050 ns/day, 0.444 hours/ns, 625.582 timesteps/s 41.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.035 | 1.035 | 1.035 | 0.0 | 64.75 Neigh | 0.0846 | 0.0846 | 0.0846 | 0.0 | 5.29 Comm | 0.014062 | 0.014062 | 0.014062 | 0.0 | 0.88 Output | 3.314e-05 | 3.314e-05 | 3.314e-05 | 0.0 | 0.00 Modify | 0.4517 | 0.4517 | 0.4517 | 0.0 | 28.26 Other | | 0.01308 | | | 0.82 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 1485 ave 1485 max 1485 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 12090 ave 12090 max 12090 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 12090 Ave neighs/atom = 3.0225 Neighbor list builds = 25 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 252.824169544692, Press = 161.755091175883 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 7.256 | 7.256 | 7.256 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 22000 130.18442 130.18442 -0.8110825 -0.8110825 253.41969 253.41969 5773846.7 5773846.7 24.629143 24.629143 23000 132.04902 132.04902 -0.6057847 -0.6057847 256.62971 256.62971 6778091.4 6778091.4 21.086816 21.086816 Loop time of 1.48226 on 1 procs for 1000 steps with 4000 atoms Performance: 58.289 ns/day, 0.412 hours/ns, 674.644 timesteps/s 43.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0124 | 1.0124 | 1.0124 | 0.0 | 68.30 Neigh | 0.064827 | 0.064827 | 0.064827 | 0.0 | 4.37 Comm | 0.033975 | 0.033975 | 0.033975 | 0.0 | 2.29 Output | 3.4094e-05 | 3.4094e-05 | 3.4094e-05 | 0.0 | 0.00 Modify | 0.31752 | 0.31752 | 0.31752 | 0.0 | 21.42 Other | | 0.05352 | | | 3.61 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 1434 ave 1434 max 1434 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 10332 ave 10332 max 10332 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 10332 Ave neighs/atom = 2.583 Neighbor list builds = 26 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 252.812317430953, Press = 154.065170281851 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 7.297 | 7.297 | 7.297 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 23000 132.04902 132.04902 -0.6057847 -0.6057847 256.62971 256.62971 6778091.4 6778091.4 21.086816 21.086816 24000 131.34164 131.34164 -0.55464514 -0.55464514 255.16231 255.16231 7953953 7953953 17.803177 17.803177 Loop time of 1.43998 on 1 procs for 1000 steps with 4000 atoms Performance: 60.001 ns/day, 0.400 hours/ns, 694.454 timesteps/s 40.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.97425 | 0.97425 | 0.97425 | 0.0 | 67.66 Neigh | 0.063691 | 0.063691 | 0.063691 | 0.0 | 4.42 Comm | 0.033492 | 0.033492 | 0.033492 | 0.0 | 2.33 Output | 2.5988e-05 | 2.5988e-05 | 2.5988e-05 | 0.0 | 0.00 Modify | 0.35592 | 0.35592 | 0.35592 | 0.0 | 24.72 Other | | 0.0126 | | | 0.88 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 1348 ave 1348 max 1348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 8820 ave 8820 max 8820 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8820 Ave neighs/atom = 2.205 Neighbor list builds = 27 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 252.841735261664, Press = 147.003964067438 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 7.341 | 7.341 | 7.341 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 24000 131.34164 131.34164 -0.55464514 -0.55464514 255.16231 255.16231 7953953 7953953 17.803177 17.803177 25000 128.23296 128.23296 -0.57837314 -0.57837314 249.19425 249.19425 9329597.5 9329597.5 14.747601 14.747601 Loop time of 1.20796 on 1 procs for 1000 steps with 4000 atoms Performance: 71.525 ns/day, 0.336 hours/ns, 827.841 timesteps/s 45.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.76107 | 0.76107 | 0.76107 | 0.0 | 63.00 Neigh | 0.04223 | 0.04223 | 0.04223 | 0.0 | 3.50 Comm | 0.022704 | 0.022704 | 0.022704 | 0.0 | 1.88 Output | 3.1948e-05 | 3.1948e-05 | 3.1948e-05 | 0.0 | 0.00 Modify | 0.34963 | 0.34963 | 0.34963 | 0.0 | 28.94 Other | | 0.0323 | | | 2.67 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 1311 ave 1311 max 1311 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 7558 ave 7558 max 7558 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 7558 Ave neighs/atom = 1.8895 Neighbor list builds = 29 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 252.841003097302, Press = 140.502935670608 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 7.39 | 7.39 | 7.39 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 25000 128.23296 128.23296 -0.57837314 -0.57837314 249.19425 249.19425 9329597.5 9329597.5 14.747601 14.747601 26000 130.14694 130.14694 -0.46137791 -0.46137791 252.67065 252.67065 10934678 10934678 12.779742 12.779742 Loop time of 1.46311 on 1 procs for 1000 steps with 4000 atoms Performance: 59.052 ns/day, 0.406 hours/ns, 683.478 timesteps/s 39.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.86366 | 0.86366 | 0.86366 | 0.0 | 59.03 Neigh | 0.10688 | 0.10688 | 0.10688 | 0.0 | 7.31 Comm | 0.03348 | 0.03348 | 0.03348 | 0.0 | 2.29 Output | 3.314e-05 | 3.314e-05 | 3.314e-05 | 0.0 | 0.00 Modify | 0.42586 | 0.42586 | 0.42586 | 0.0 | 29.11 Other | | 0.03319 | | | 2.27 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 1265 ave 1265 max 1265 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 6370 ave 6370 max 6370 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 6370 Ave neighs/atom = 1.5925 Neighbor list builds = 30 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 252.821387362679, Press = 134.502702201116 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 7.442 | 7.442 | 7.442 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 26000 130.14694 130.14694 -0.46137791 -0.46137791 252.67065 252.67065 10934678 10934678 12.779742 12.779742 27000 131.32047 131.32047 -0.22866905 -0.22866905 254.49072 254.49072 12814743 12814743 11.065482 11.065482 Loop time of 1.31405 on 1 procs for 1000 steps with 4000 atoms Performance: 65.751 ns/day, 0.365 hours/ns, 761.004 timesteps/s 41.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.7403 | 0.7403 | 0.7403 | 0.0 | 56.34 Neigh | 0.083488 | 0.083488 | 0.083488 | 0.0 | 6.35 Comm | 0.012709 | 0.012709 | 0.012709 | 0.0 | 0.97 Output | 3.2187e-05 | 3.2187e-05 | 3.2187e-05 | 0.0 | 0.00 Modify | 0.46471 | 0.46471 | 0.46471 | 0.0 | 35.36 Other | | 0.01281 | | | 0.98 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 1182 ave 1182 max 1182 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 5464 ave 5464 max 5464 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 5464 Ave neighs/atom = 1.366 Neighbor list builds = 30 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 252.831813171214, Press = 128.953454357314 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 7.53 | 7.53 | 7.53 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 27000 131.32047 131.32047 -0.22866905 -0.22866905 254.49072 254.49072 12814743 12814743 11.065482 11.065482 28000 131.01676 131.01676 -0.24795156 -0.24795156 253.94048 253.94048 15014674 15014674 9.3810346 9.3810346 Loop time of 1.26572 on 1 procs for 1000 steps with 4000 atoms Performance: 68.261 ns/day, 0.352 hours/ns, 790.064 timesteps/s 39.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.78738 | 0.78738 | 0.78738 | 0.0 | 62.21 Neigh | 0.12174 | 0.12174 | 0.12174 | 0.0 | 9.62 Comm | 0.051848 | 0.051848 | 0.051848 | 0.0 | 4.10 Output | 3.314e-05 | 3.314e-05 | 3.314e-05 | 0.0 | 0.00 Modify | 0.29233 | 0.29233 | 0.29233 | 0.0 | 23.10 Other | | 0.01239 | | | 0.98 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 1085 ave 1085 max 1085 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 4582 ave 4582 max 4582 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 4582 Ave neighs/atom = 1.1455 Neighbor list builds = 31 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 252.835443286116, Press = 123.809405902556 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 7.594 | 7.594 | 7.594 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 28000 131.01676 131.01676 -0.24795156 -0.24795156 253.94048 253.94048 15014674 15014674 9.3810346 9.3810346 29000 131.5124 131.5124 -0.2486485 -0.2486485 254.90069 254.90069 17587354 17587354 8.0344145 8.0344145 Loop time of 1.24887 on 1 procs for 1000 steps with 4000 atoms Performance: 69.183 ns/day, 0.347 hours/ns, 800.725 timesteps/s 39.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.67212 | 0.67212 | 0.67212 | 0.0 | 53.82 Neigh | 0.10086 | 0.10086 | 0.10086 | 0.0 | 8.08 Comm | 0.031199 | 0.031199 | 0.031199 | 0.0 | 2.50 Output | 3.2902e-05 | 3.2902e-05 | 3.2902e-05 | 0.0 | 0.00 Modify | 0.4322 | 0.4322 | 0.4322 | 0.0 | 34.61 Other | | 0.01245 | | | 1.00 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 1021 ave 1021 max 1021 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 4020 ave 4020 max 4020 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 4020 Ave neighs/atom = 1.005 Neighbor list builds = 30 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 252.859657722726, Press = 119.030686483478 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 7.7 | 7.7 | 7.7 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 29000 131.5124 131.5124 -0.2486485 -0.2486485 254.90069 254.90069 17587354 17587354 8.0344145 8.0344145 30000 126.91175 126.91175 -0.083745533 -0.083745533 245.68139 245.68139 20592824 20592824 6.6460166 6.6460166 Loop time of 1.29475 on 1 procs for 1000 steps with 4000 atoms Performance: 66.731 ns/day, 0.360 hours/ns, 772.351 timesteps/s 37.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.689 | 0.689 | 0.689 | 0.0 | 53.22 Neigh | 0.12542 | 0.12542 | 0.12542 | 0.0 | 9.69 Comm | 0.031157 | 0.031157 | 0.031157 | 0.0 | 2.41 Output | 3.4094e-05 | 3.4094e-05 | 3.4094e-05 | 0.0 | 0.00 Modify | 0.41652 | 0.41652 | 0.41652 | 0.0 | 32.17 Other | | 0.03262 | | | 2.52 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 949 ave 949 max 949 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 3334 ave 3334 max 3334 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 3334 Ave neighs/atom = 0.8335 Neighbor list builds = 32 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 252.837969879348, Press = 114.581980131293 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 7.818 | 7.818 | 7.818 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 30000 126.91175 126.91175 -0.083745533 -0.083745533 245.68139 245.68139 20592824 20592824 6.6460166 6.6460166 31000 131.46137 131.46137 -0.052766976 -0.052766976 254.42301 254.42301 24098946 24098946 5.8753234 5.8753234 Loop time of 1.20445 on 1 procs for 1000 steps with 4000 atoms Performance: 71.734 ns/day, 0.335 hours/ns, 830.257 timesteps/s 39.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.5864 | 0.5864 | 0.5864 | 0.0 | 48.69 Neigh | 0.13803 | 0.13803 | 0.13803 | 0.0 | 11.46 Comm | 0.010551 | 0.010551 | 0.010551 | 0.0 | 0.88 Output | 3.2902e-05 | 3.2902e-05 | 3.2902e-05 | 0.0 | 0.00 Modify | 0.41674 | 0.41674 | 0.41674 | 0.0 | 34.60 Other | | 0.05269 | | | 4.37 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 849 ave 849 max 849 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 2824 ave 2824 max 2824 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 2824 Ave neighs/atom = 0.706 Neighbor list builds = 33 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 252.843329345967, Press = 110.43298467866 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 7.903 | 7.903 | 7.903 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 31000 131.46137 131.46137 -0.052766976 -0.052766976 254.42301 254.42301 24098946 24098946 5.8753234 5.8753234 32000 131.39179 131.39179 -0.17707124 -0.17707124 254.52888 254.52888 28199327 28199327 4.9999147 4.9999147 Loop time of 1.08831 on 1 procs for 1000 steps with 4000 atoms Performance: 79.389 ns/day, 0.302 hours/ns, 918.857 timesteps/s 41.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.61572 | 0.61572 | 0.61572 | 0.0 | 56.58 Neigh | 0.090097 | 0.090097 | 0.090097 | 0.0 | 8.28 Comm | 0.010132 | 0.010132 | 0.010132 | 0.0 | 0.93 Output | 3.2187e-05 | 3.2187e-05 | 3.2187e-05 | 0.0 | 0.00 Modify | 0.32997 | 0.32997 | 0.32997 | 0.0 | 30.32 Other | | 0.04235 | | | 3.89 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 799 ave 799 max 799 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 2482 ave 2482 max 2482 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 2482 Ave neighs/atom = 0.6205 Neighbor list builds = 35 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 252.845357543644, Press = 106.556296178961 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 8.041 | 8.041 | 8.041 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 32000 131.39179 131.39179 -0.17707124 -0.17707124 254.52888 254.52888 28199327 28199327 4.9999147 4.9999147 33000 131.56067 131.56067 -0.18202907 -0.18202907 254.86519 254.86519 32988709 32988709 4.2681263 4.2681263 Loop time of 0.99834 on 1 procs for 1000 steps with 4000 atoms Performance: 86.544 ns/day, 0.277 hours/ns, 1001.663 timesteps/s 45.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.49273 | 0.49273 | 0.49273 | 0.0 | 49.35 Neigh | 0.11222 | 0.11222 | 0.11222 | 0.0 | 11.24 Comm | 0.029533 | 0.029533 | 0.029533 | 0.0 | 2.96 Output | 4.1008e-05 | 4.1008e-05 | 4.1008e-05 | 0.0 | 0.00 Modify | 0.35194 | 0.35194 | 0.35194 | 0.0 | 35.25 Other | | 0.01188 | | | 1.19 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 745 ave 745 max 745 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 2144 ave 2144 max 2144 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 2144 Ave neighs/atom = 0.536 Neighbor list builds = 36 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 252.854428923667, Press = 102.927741316626 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 8.247 | 8.247 | 8.247 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 33000 131.56067 131.56067 -0.18202907 -0.18202907 254.86519 254.86519 32988709 32988709 4.2681263 4.2681263 34000 130.89994 130.89994 -0.098202335 -0.098202335 253.42479 253.42479 38583173 38583173 3.6304294 3.6304294 Loop time of 0.97069 on 1 procs for 1000 steps with 4000 atoms Performance: 89.009 ns/day, 0.270 hours/ns, 1030.195 timesteps/s 45.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.5564 | 0.5564 | 0.5564 | 0.0 | 57.32 Neigh | 0.11019 | 0.11019 | 0.11019 | 0.0 | 11.35 Comm | 0.0091326 | 0.0091326 | 0.0091326 | 0.0 | 0.94 Output | 3.4094e-05 | 3.4094e-05 | 3.4094e-05 | 0.0 | 0.00 Modify | 0.263 | 0.263 | 0.263 | 0.0 | 27.09 Other | | 0.03193 | | | 3.29 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 714 ave 714 max 714 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 1908 ave 1908 max 1908 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1908 Ave neighs/atom = 0.477 Neighbor list builds = 36 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 252.870952209039, Press = 99.5256337486897 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 8.417 | 8.417 | 8.417 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 34000 130.89994 130.89994 -0.098202335 -0.098202335 253.42479 253.42479 38583173 38583173 3.6304294 3.6304294 35000 127.38165 127.38165 -0.06932578 -0.06932578 246.56255 246.56255 45097257 45097257 3.0273107 3.0273107 Loop time of 1.17664 on 1 procs for 1000 steps with 4000 atoms Performance: 73.430 ns/day, 0.327 hours/ns, 849.879 timesteps/s 36.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.56276 | 0.56276 | 0.56276 | 0.0 | 47.83 Neigh | 0.13844 | 0.13844 | 0.13844 | 0.0 | 11.77 Comm | 0.029293 | 0.029293 | 0.029293 | 0.0 | 2.49 Output | 2.6226e-05 | 2.6226e-05 | 2.6226e-05 | 0.0 | 0.00 Modify | 0.40426 | 0.40426 | 0.40426 | 0.0 | 34.36 Other | | 0.04186 | | | 3.56 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 681 ave 681 max 681 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 1612 ave 1612 max 1612 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1612 Ave neighs/atom = 0.403 Neighbor list builds = 38 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 252.852075016417, Press = 96.3302459624024 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 8.668 | 8.668 | 8.668 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 35000 127.38165 127.38165 -0.06932578 -0.06932578 246.56255 246.56255 45097257 45097257 3.0273107 3.0273107 36000 131.06354 131.06354 -0.094019684 -0.094019684 253.73318 253.73318 52700855 52700855 2.6542761 2.6542761 Loop time of 1.05775 on 1 procs for 1000 steps with 4000 atoms Performance: 81.683 ns/day, 0.294 hours/ns, 945.404 timesteps/s 41.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.52494 | 0.52494 | 0.52494 | 0.0 | 49.63 Neigh | 0.13666 | 0.13666 | 0.13666 | 0.0 | 12.92 Comm | 0.029017 | 0.029017 | 0.029017 | 0.0 | 2.74 Output | 3.4094e-05 | 3.4094e-05 | 3.4094e-05 | 0.0 | 0.00 Modify | 0.35521 | 0.35521 | 0.35521 | 0.0 | 33.58 Other | | 0.01189 | | | 1.12 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 658 ave 658 max 658 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 1362 ave 1362 max 1362 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1362 Ave neighs/atom = 0.3405 Neighbor list builds = 40 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 252.851274271435, Press = 93.3250224359914 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 8.874 | 8.874 | 8.874 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 36000 131.06354 131.06354 -0.094019684 -0.094019684 253.73318 253.73318 52700855 52700855 2.6542761 2.6542761 37000 131.58836 131.58836 -0.057720575 -0.057720575 254.67828 254.67828 61583323 61583323 2.2858345 2.2858345 Loop time of 1.02872 on 1 procs for 1000 steps with 4000 atoms Performance: 83.988 ns/day, 0.286 hours/ns, 972.081 timesteps/s 43.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.41128 | 0.41128 | 0.41128 | 0.0 | 39.98 Neigh | 0.16801 | 0.16801 | 0.16801 | 0.0 | 16.33 Comm | 0.0092468 | 0.0092468 | 0.0092468 | 0.0 | 0.90 Output | 3.3855e-05 | 3.3855e-05 | 3.3855e-05 | 0.0 | 0.00 Modify | 0.4079 | 0.4079 | 0.4079 | 0.0 | 39.65 Other | | 0.03225 | | | 3.13 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 635 ave 635 max 635 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 1150 ave 1150 max 1150 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1150 Ave neighs/atom = 0.2875 Neighbor list builds = 41 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 252.854003760594, Press = 90.4941818979298 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 9.175 | 9.175 | 9.175 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 37000 131.58836 131.58836 -0.057720575 -0.057720575 254.67828 254.67828 61583323 61583323 2.2858345 2.2858345 38000 130.07978 130.07978 -0.080468617 -0.080468617 251.80383 251.80383 71957464 71957464 1.9330521 1.9330521 Loop time of 0.878522 on 1 procs for 1000 steps with 4000 atoms Performance: 98.347 ns/day, 0.244 hours/ns, 1138.275 timesteps/s 47.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.30473 | 0.30473 | 0.30473 | 0.0 | 34.69 Neigh | 0.14306 | 0.14306 | 0.14306 | 0.0 | 16.28 Comm | 0.0083253 | 0.0083253 | 0.0083253 | 0.0 | 0.95 Output | 3.2902e-05 | 3.2902e-05 | 3.2902e-05 | 0.0 | 0.00 Modify | 0.37087 | 0.37087 | 0.37087 | 0.0 | 42.22 Other | | 0.05151 | | | 5.86 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 605 ave 605 max 605 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 988 ave 988 max 988 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 988 Ave neighs/atom = 0.247 Neighbor list builds = 40 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 252.860053074394, Press = 87.823768520166 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 9.506 | 9.506 | 9.506 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 38000 130.07978 130.07978 -0.080468617 -0.080468617 251.80383 251.80383 71957464 71957464 1.9330521 1.9330521 39000 132.5209 132.5209 -0.07137892 -0.07137892 256.50875 256.50875 84050877 84050877 1.6846481 1.6846481 Loop time of 1.3199 on 1 procs for 1000 steps with 4000 atoms Performance: 65.459 ns/day, 0.367 hours/ns, 757.633 timesteps/s 32.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.42557 | 0.42557 | 0.42557 | 0.0 | 32.24 Neigh | 0.25677 | 0.25677 | 0.25677 | 0.0 | 19.45 Comm | 0.0087063 | 0.0087063 | 0.0087063 | 0.0 | 0.66 Output | 3.2902e-05 | 3.2902e-05 | 3.2902e-05 | 0.0 | 0.00 Modify | 0.59686 | 0.59686 | 0.59686 | 0.0 | 45.22 Other | | 0.03196 | | | 2.42 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 571 ave 571 max 571 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 846 ave 846 max 846 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 846 Ave neighs/atom = 0.2115 Neighbor list builds = 42 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" jump SELF unstable print "ERROR: System volume ${V_metal} A^3 has become larger than ${V0_metal_times1000} A^3. Aborting calculation." ERROR: System volume 84050876.5028636 A^3 has become larger than 79482639.2486835 A^3. Aborting calculation. Total wall time: 0:03:11