# 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 ${latticeconst_converted} lattice fcc 4.29956078529358 Lattice spacing in x,y,z = 4.29956 4.29956 4.29956 region simbox block 0 10 0 10 0 10 units lattice create_box 1 simbox Created orthogonal box = (0 0 0) to (42.9956 42.9956 42.9956) 1 by 1 by 1 MPI processor grid create_atoms 1 box Created 4000 atoms create_atoms CPU = 0.000349045 secs variable mass_converted equal 20.1797*${_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_003 WARNING: KIM Model does not provide `partialParticleVirial'; virial per atom will be zero (src/KIM/pair_kim.cpp:979) 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) = 7.005 | 7.005 | 7.005 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 12.0602 on 1 procs for 1000 steps with 4000 atoms Performance: 7.164 ns/day, 3.350 hours/ns, 82.918 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 11.527 | 11.527 | 11.527 | 0.0 | 95.58 Neigh | 0.32849 | 0.32849 | 0.32849 | 0.0 | 2.72 Comm | 0.046777 | 0.046777 | 0.046777 | 0.0 | 0.39 Output | 3.3855e-05 | 3.3855e-05 | 3.3855e-05 | 0.0 | 0.00 Modify | 0.1414 | 0.1414 | 0.1414 | 0.0 | 1.17 Other | | 0.01671 | | | 0.14 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 = ${P}" flag: Temp = 0, Press = 0 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 7.008 | 7.008 | 7.008 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 1000 105.11558 105.11558 -24.286221 -24.286221 250.33656 250.33656 116368.81 116368.81 3543.7776 3543.7776 2000 110.21675 110.21675 -21.92047 -21.92047 255.62842 255.62842 158109.36 158109.36 1798.1384 1798.1384 Loop time of 8.76657 on 1 procs for 1000 steps with 4000 atoms Performance: 9.856 ns/day, 2.435 hours/ns, 114.070 timesteps/s 99.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 8.2728 | 8.2728 | 8.2728 | 0.0 | 94.37 Neigh | 0.29343 | 0.29343 | 0.29343 | 0.0 | 3.35 Comm | 0.042453 | 0.042453 | 0.042453 | 0.0 | 0.48 Output | 3.6001e-05 | 3.6001e-05 | 3.6001e-05 | 0.0 | 0.00 Modify | 0.14161 | 0.14161 | 0.14161 | 0.0 | 1.62 Other | | 0.01621 | | | 0.18 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6479 ave 6479 max 6479 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 441718 ave 441718 max 441718 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 441718 Ave neighs/atom = 110.43 Neighbor list builds = 20 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 0, Press = 0 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 7.01 | 7.01 | 7.01 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 2000 110.21675 110.21675 -21.92047 -21.92047 255.62842 255.62842 158109.36 158109.36 1798.1384 1798.1384 3000 113.03685 113.03685 -17.939779 -17.939779 253.38317 253.38317 202658.11 202658.11 1136.4013 1136.4013 Loop time of 6.89742 on 1 procs for 1000 steps with 4000 atoms Performance: 12.526 ns/day, 1.916 hours/ns, 144.982 timesteps/s 99.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 6.451 | 6.451 | 6.451 | 0.0 | 93.53 Neigh | 0.2503 | 0.2503 | 0.2503 | 0.0 | 3.63 Comm | 0.038446 | 0.038446 | 0.038446 | 0.0 | 0.56 Output | 3.5048e-05 | 3.5048e-05 | 3.5048e-05 | 0.0 | 0.00 Modify | 0.14186 | 0.14186 | 0.14186 | 0.0 | 2.06 Other | | 0.01576 | | | 0.23 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5823 ave 5823 max 5823 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 343542 ave 343542 max 343542 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 343542 Ave neighs/atom = 85.8855 Neighbor list builds = 20 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 0, Press = 0 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 7.013 | 7.013 | 7.013 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 3000 113.03685 113.03685 -17.939779 -17.939779 253.38317 253.38317 202658.11 202658.11 1136.4013 1136.4013 4000 117.11174 117.11174 -14.713213 -14.713213 255.02431 255.02431 253368.92 253368.92 813.1802 813.1802 Loop time of 5.35228 on 1 procs for 1000 steps with 4000 atoms Performance: 16.143 ns/day, 1.487 hours/ns, 186.836 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.9623 | 4.9623 | 4.9623 | 0.0 | 92.71 Neigh | 0.19944 | 0.19944 | 0.19944 | 0.0 | 3.73 Comm | 0.034622 | 0.034622 | 0.034622 | 0.0 | 0.65 Output | 4.1962e-05 | 4.1962e-05 | 4.1962e-05 | 0.0 | 0.00 Modify | 0.14055 | 0.14055 | 0.14055 | 0.0 | 2.63 Other | | 0.01527 | | | 0.29 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5247 ave 5247 max 5247 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 275340 ave 275340 max 275340 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 275340 Ave neighs/atom = 68.835 Neighbor list builds = 20 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 0, Press = 0 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 7.017 | 7.017 | 7.017 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 4000 117.11174 117.11174 -14.713213 -14.713213 255.02431 255.02431 253368.92 253368.92 813.1802 813.1802 5000 118.59947 118.59947 -12.076255 -12.076255 252.80105 252.80105 311653.99 311653.99 604.58103 604.58103 Loop time of 4.46626 on 1 procs for 1000 steps with 4000 atoms Performance: 19.345 ns/day, 1.241 hours/ns, 223.901 timesteps/s 99.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.1104 | 4.1104 | 4.1104 | 0.0 | 92.03 Neigh | 0.1695 | 0.1695 | 0.1695 | 0.0 | 3.80 Comm | 0.031621 | 0.031621 | 0.031621 | 0.0 | 0.71 Output | 2.5034e-05 | 2.5034e-05 | 2.5034e-05 | 0.0 | 0.00 Modify | 0.14002 | 0.14002 | 0.14002 | 0.0 | 3.14 Other | | 0.01471 | | | 0.33 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4786 ave 4786 max 4786 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 223292 ave 223292 max 223292 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 223292 Ave neighs/atom = 55.823 Neighbor list builds = 19 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 252.379623321566, Press = 616.837376905688 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 7.021 | 7.021 | 7.021 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 5000 118.59947 118.59947 -12.076255 -12.076255 252.80105 252.80105 311653.99 311653.99 604.58103 604.58103 6000 121.00891 121.00891 -10.637089 -10.637089 254.6781 254.6781 379332.94 379332.94 456.37623 456.37623 Loop time of 3.56409 on 1 procs for 1000 steps with 4000 atoms Performance: 24.242 ns/day, 0.990 hours/ns, 280.576 timesteps/s 99.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.237 | 3.237 | 3.237 | 0.0 | 90.82 Neigh | 0.14526 | 0.14526 | 0.14526 | 0.0 | 4.08 Comm | 0.028442 | 0.028442 | 0.028442 | 0.0 | 0.80 Output | 3.0994e-05 | 3.0994e-05 | 3.0994e-05 | 0.0 | 0.00 Modify | 0.13939 | 0.13939 | 0.13939 | 0.0 | 3.91 Other | | 0.01399 | | | 0.39 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4387 ave 4387 max 4387 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 183480 ave 183480 max 183480 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 183480 Ave neighs/atom = 45.87 Neighbor list builds = 19 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 253.205238902335, Press = 531.691288076133 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 7.025 | 7.025 | 7.025 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 6000 121.00891 121.00891 -10.637089 -10.637089 254.6781 254.6781 379332.94 379332.94 456.37623 456.37623 7000 122.01646 122.01646 -8.2096044 -8.2096044 251.93114 251.93114 458555.4 458555.4 371.19285 371.19285 Loop time of 3.01714 on 1 procs for 1000 steps with 4000 atoms Performance: 28.636 ns/day, 0.838 hours/ns, 331.440 timesteps/s 99.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.7065 | 2.7065 | 2.7065 | 0.0 | 89.71 Neigh | 0.13141 | 0.13141 | 0.13141 | 0.0 | 4.36 Comm | 0.026288 | 0.026288 | 0.026288 | 0.0 | 0.87 Output | 3.2187e-05 | 3.2187e-05 | 3.2187e-05 | 0.0 | 0.00 Modify | 0.13928 | 0.13928 | 0.13928 | 0.0 | 4.62 Other | | 0.0136 | | | 0.45 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4036 ave 4036 max 4036 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 151962 ave 151962 max 151962 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 151962 Ave neighs/atom = 37.9905 Neighbor list builds = 19 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 253.141727036636, Press = 474.337282439146 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 7.03 | 7.03 | 7.03 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 7000 122.01646 122.01646 -8.2096044 -8.2096044 251.93114 251.93114 458555.4 458555.4 371.19285 371.19285 8000 124.07132 124.07132 -6.2021371 -6.2021371 252.02284 252.02284 550749.16 550749.16 304.82439 304.82439 Loop time of 2.55249 on 1 procs for 1000 steps with 4000 atoms Performance: 33.849 ns/day, 0.709 hours/ns, 391.775 timesteps/s 99.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.2495 | 2.2495 | 2.2495 | 0.0 | 88.13 Neigh | 0.12892 | 0.12892 | 0.12892 | 0.0 | 5.05 Comm | 0.024393 | 0.024393 | 0.024393 | 0.0 | 0.96 Output | 2.408e-05 | 2.408e-05 | 2.408e-05 | 0.0 | 0.00 Modify | 0.13685 | 0.13685 | 0.13685 | 0.0 | 5.36 Other | | 0.01279 | | | 0.50 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3724 ave 3724 max 3724 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 126114 ave 126114 max 126114 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 126114 Ave neighs/atom = 31.5285 Neighbor list builds = 20 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 253.087930223822, Press = 426.407730109286 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 7.035 | 7.035 | 7.035 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 8000 124.07132 124.07132 -6.2021371 -6.2021371 252.02284 252.02284 550749.16 550749.16 304.82439 304.82439 9000 125.5071 125.5071 -6.6773709 -6.6773709 255.71983 255.71983 659175.99 659175.99 232.66054 232.66054 Loop time of 2.11304 on 1 procs for 1000 steps with 4000 atoms Performance: 40.889 ns/day, 0.587 hours/ns, 473.251 timesteps/s 99.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.8387 | 1.8387 | 1.8387 | 0.0 | 87.02 Neigh | 0.10584 | 0.10584 | 0.10584 | 0.0 | 5.01 Comm | 0.022464 | 0.022464 | 0.022464 | 0.0 | 1.06 Output | 2.5034e-05 | 2.5034e-05 | 2.5034e-05 | 0.0 | 0.00 Modify | 0.13359 | 0.13359 | 0.13359 | 0.0 | 6.32 Other | | 0.01242 | | | 0.59 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3504 ave 3504 max 3504 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 105840 ave 105840 max 105840 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 105840 Ave neighs/atom = 26.46 Neighbor list builds = 19 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 253.132003839462, Press = 386.841011752095 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 7.041 | 7.041 | 7.041 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 9000 125.5071 125.5071 -6.6773709 -6.6773709 255.71983 255.71983 659175.99 659175.99 232.66054 232.66054 10000 125.45947 125.45947 -4.561836 -4.561836 251.53503 251.53503 786260.69 786260.69 199.20674 199.20674 Loop time of 1.9825 on 1 procs for 1000 steps with 4000 atoms Performance: 43.581 ns/day, 0.551 hours/ns, 504.413 timesteps/s 99.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.698 | 1.698 | 1.698 | 0.0 | 85.65 Neigh | 0.10703 | 0.10703 | 0.10703 | 0.0 | 5.40 Comm | 0.022413 | 0.022413 | 0.022413 | 0.0 | 1.13 Output | 2.5034e-05 | 2.5034e-05 | 2.5034e-05 | 0.0 | 0.00 Modify | 0.14168 | 0.14168 | 0.14168 | 0.0 | 7.15 Other | | 0.01331 | | | 0.67 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3240 ave 3240 max 3240 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 88760 ave 88760 max 88760 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 88760 Ave neighs/atom = 22.19 Neighbor list builds = 19 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 253.215752983743, Press = 353.410251457315 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 7.047 | 7.047 | 7.047 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 10000 125.45947 125.45947 -4.561836 -4.561836 251.53503 251.53503 786260.69 786260.69 199.20674 199.20674 11000 126.25979 126.25979 -4.2256413 -4.2256413 252.43291 252.43291 936462.85 936462.85 161.93491 161.93491 Loop time of 1.65354 on 1 procs for 1000 steps with 4000 atoms Performance: 52.251 ns/day, 0.459 hours/ns, 604.762 timesteps/s 99.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.3894 | 1.3894 | 1.3894 | 0.0 | 84.03 Neigh | 0.093767 | 0.093767 | 0.093767 | 0.0 | 5.67 Comm | 0.020617 | 0.020617 | 0.020617 | 0.0 | 1.25 Output | 2.4796e-05 | 2.4796e-05 | 2.4796e-05 | 0.0 | 0.00 Modify | 0.13741 | 0.13741 | 0.13741 | 0.0 | 8.31 Other | | 0.01232 | | | 0.75 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3013 ave 3013 max 3013 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 74214 ave 74214 max 74214 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 74214 Ave neighs/atom = 18.5535 Neighbor list builds = 19 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 253.251542588141, Press = 324.950286013821 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 7.054 | 7.054 | 7.054 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 11000 126.25979 126.25979 -4.2256413 -4.2256413 252.43291 252.43291 936462.85 936462.85 161.93491 161.93491 12000 127.58776 127.58776 -3.3819597 -3.3819597 253.36981 253.36981 1112704.3 1112704.3 135.3159 135.3159 Loop time of 1.52278 on 1 procs for 1000 steps with 4000 atoms Performance: 56.738 ns/day, 0.423 hours/ns, 656.693 timesteps/s 99.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.259 | 1.259 | 1.259 | 0.0 | 82.68 Neigh | 0.089305 | 0.089305 | 0.089305 | 0.0 | 5.86 Comm | 0.02026 | 0.02026 | 0.02026 | 0.0 | 1.33 Output | 3.0041e-05 | 3.0041e-05 | 3.0041e-05 | 0.0 | 0.00 Modify | 0.14141 | 0.14141 | 0.14141 | 0.0 | 9.29 Other | | 0.01276 | | | 0.84 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2874 ave 2874 max 2874 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 62698 ave 62698 max 62698 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 62698 Ave neighs/atom = 15.6745 Neighbor list builds = 20 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 253.177500206704, Press = 300.136837854998 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 7.062 | 7.062 | 7.062 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 12000 127.58776 127.58776 -3.3819597 -3.3819597 253.36981 253.36981 1112704.3 1112704.3 135.3159 135.3159 13000 127.89612 127.89612 -3.0559656 -3.0559656 253.33569 253.33569 1319301.5 1319301.5 112.1841 112.1841 Loop time of 1.28515 on 1 procs for 1000 steps with 4000 atoms Performance: 67.229 ns/day, 0.357 hours/ns, 778.117 timesteps/s 99.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0337 | 1.0337 | 1.0337 | 0.0 | 80.43 Neigh | 0.08403 | 0.08403 | 0.08403 | 0.0 | 6.54 Comm | 0.019056 | 0.019056 | 0.019056 | 0.0 | 1.48 Output | 2.5988e-05 | 2.5988e-05 | 2.5988e-05 | 0.0 | 0.00 Modify | 0.13634 | 0.13634 | 0.13634 | 0.0 | 10.61 Other | | 0.01199 | | | 0.93 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2724 ave 2724 max 2724 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 52508 ave 52508 max 52508 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 52508 Ave neighs/atom = 13.127 Neighbor list builds = 22 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 253.164361270133, Press = 278.330526184333 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 7.07 | 7.07 | 7.07 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 13000 127.89612 127.89612 -3.0559656 -3.0559656 253.33569 253.33569 1319301.5 1319301.5 112.1841 112.1841 14000 128.897 128.897 -2.5874037 -2.5874037 254.36549 254.36549 1560596.2 1560596.2 94.224859 94.224859 Loop time of 1.20903 on 1 procs for 1000 steps with 4000 atoms Performance: 71.462 ns/day, 0.336 hours/ns, 827.112 timesteps/s 100.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.95797 | 0.95797 | 0.95797 | 0.0 | 79.23 Neigh | 0.077865 | 0.077865 | 0.077865 | 0.0 | 6.44 Comm | 0.018668 | 0.018668 | 0.018668 | 0.0 | 1.54 Output | 3.314e-05 | 3.314e-05 | 3.314e-05 | 0.0 | 0.00 Modify | 0.14213 | 0.14213 | 0.14213 | 0.0 | 11.76 Other | | 0.01236 | | | 1.02 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2541 ave 2541 max 2541 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 44792 ave 44792 max 44792 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 44792 Ave neighs/atom = 11.198 Neighbor list builds = 21 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 253.136466244707, Press = 259.007746167754 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 7.078 | 7.078 | 7.078 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 14000 128.897 128.897 -2.5874037 -2.5874037 254.36549 254.36549 1560596.2 1560596.2 94.224859 94.224859 15000 127.80991 127.80991 -1.9103879 -1.9103879 250.95272 250.95272 1843403.5 1843403.5 79.358388 79.358388 Loop time of 1.00448 on 1 procs for 1000 steps with 4000 atoms Performance: 86.015 ns/day, 0.279 hours/ns, 995.541 timesteps/s 99.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.77623 | 0.77623 | 0.77623 | 0.0 | 77.28 Neigh | 0.065649 | 0.065649 | 0.065649 | 0.0 | 6.54 Comm | 0.016574 | 0.016574 | 0.016574 | 0.0 | 1.65 Output | 3.0994e-05 | 3.0994e-05 | 3.0994e-05 | 0.0 | 0.00 Modify | 0.13476 | 0.13476 | 0.13476 | 0.0 | 13.42 Other | | 0.01123 | | | 1.12 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2365 ave 2365 max 2365 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 38200 ave 38200 max 38200 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 38200 Ave neighs/atom = 9.55 Neighbor list builds = 21 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 253.017362924567, Press = 241.856488617178 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 7.098 | 7.098 | 7.098 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 15000 127.80991 127.80991 -1.9103879 -1.9103879 250.95272 250.95272 1843403.5 1843403.5 79.358388 79.358388 16000 127.83535 127.83535 -1.778446 -1.778446 250.74668 250.74668 2175608.4 2175608.4 66.772178 66.772178 Loop time of 0.976525 on 1 procs for 1000 steps with 4000 atoms Performance: 88.477 ns/day, 0.271 hours/ns, 1024.039 timesteps/s 100.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.74638 | 0.74638 | 0.74638 | 0.0 | 76.43 Neigh | 0.060267 | 0.060267 | 0.060267 | 0.0 | 6.17 Comm | 0.016715 | 0.016715 | 0.016715 | 0.0 | 1.71 Output | 3.1948e-05 | 3.1948e-05 | 3.1948e-05 | 0.0 | 0.00 Modify | 0.14102 | 0.14102 | 0.14102 | 0.0 | 14.44 Other | | 0.01211 | | | 1.24 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2192 ave 2192 max 2192 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 32602 ave 32602 max 32602 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 32602 Ave neighs/atom = 8.1505 Neighbor list builds = 21 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 252.92326895963, Press = 226.590645352385 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 7.108 | 7.108 | 7.108 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 16000 127.83535 127.83535 -1.778446 -1.778446 250.74668 250.74668 2175608.4 2175608.4 66.772178 66.772178 17000 129.86532 129.86532 -1.7259959 -1.7259959 254.57233 254.57233 2565808.8 2565808.8 56.155048 56.155048 Loop time of 0.788162 on 1 procs for 1000 steps with 4000 atoms Performance: 109.622 ns/day, 0.219 hours/ns, 1268.775 timesteps/s 99.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.58293 | 0.58293 | 0.58293 | 0.0 | 73.96 Neigh | 0.050187 | 0.050187 | 0.050187 | 0.0 | 6.37 Comm | 0.014552 | 0.014552 | 0.014552 | 0.0 | 1.85 Output | 2.5988e-05 | 2.5988e-05 | 2.5988e-05 | 0.0 | 0.00 Modify | 0.13002 | 0.13002 | 0.13002 | 0.0 | 16.50 Other | | 0.01045 | | | 1.33 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2092 ave 2092 max 2092 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 27196 ave 27196 max 27196 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 27196 Ave neighs/atom = 6.799 Neighbor list builds = 21 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 252.867249594642, Press = 212.920246589521 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 7.12 | 7.12 | 7.12 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 17000 129.86532 129.86532 -1.7259959 -1.7259959 254.57233 254.57233 2565808.8 2565808.8 56.155048 56.155048 18000 130.97283 130.97283 -1.3042687 -1.3042687 255.89902 255.89902 3022551.6 3022551.6 48.137323 48.137323 Loop time of 0.77604 on 1 procs for 1000 steps with 4000 atoms Performance: 111.334 ns/day, 0.216 hours/ns, 1288.593 timesteps/s 100.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.56297 | 0.56297 | 0.56297 | 0.0 | 72.54 Neigh | 0.048776 | 0.048776 | 0.048776 | 0.0 | 6.29 Comm | 0.014792 | 0.014792 | 0.014792 | 0.0 | 1.91 Output | 2.408e-05 | 2.408e-05 | 2.408e-05 | 0.0 | 0.00 Modify | 0.138 | 0.138 | 0.138 | 0.0 | 17.78 Other | | 0.01148 | | | 1.48 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 1948 ave 1948 max 1948 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 23048 ave 23048 max 23048 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23048 Ave neighs/atom = 5.762 Neighbor list builds = 22 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 252.882964884184, Press = 200.603815472365 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 7.145 | 7.145 | 7.145 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 18000 130.97283 130.97283 -1.3042687 -1.3042687 255.89902 255.89902 3022551.6 3022551.6 48.137323 48.137323 19000 126.49309 126.49309 -1.2717785 -1.2717785 247.1698 247.1698 3558100.7 3558100.7 39.051647 39.051647 Loop time of 0.747124 on 1 procs for 1000 steps with 4000 atoms Performance: 115.643 ns/day, 0.208 hours/ns, 1338.466 timesteps/s 100.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.52813 | 0.52813 | 0.52813 | 0.0 | 70.69 Neigh | 0.05101 | 0.05101 | 0.05101 | 0.0 | 6.83 Comm | 0.014708 | 0.014708 | 0.014708 | 0.0 | 1.97 Output | 3.1948e-05 | 3.1948e-05 | 3.1948e-05 | 0.0 | 0.00 Modify | 0.1415 | 0.1415 | 0.1415 | 0.0 | 18.94 Other | | 0.01174 | | | 1.57 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 1791 ave 1791 max 1791 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 19548 ave 19548 max 19548 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19548 Ave neighs/atom = 4.887 Neighbor list builds = 24 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 252.890325766537, Press = 189.465290573246 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 7.173 | 7.173 | 7.173 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 19000 126.49309 126.49309 -1.2717785 -1.2717785 247.1698 247.1698 3558100.7 3558100.7 39.051647 39.051647 20000 129.66197 129.66197 -1.0914073 -1.0914073 252.95128 252.95128 4181229.5 4181229.5 33.932429 33.932429 Loop time of 0.707154 on 1 procs for 1000 steps with 4000 atoms Performance: 122.180 ns/day, 0.196 hours/ns, 1414.119 timesteps/s 99.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.49065 | 0.49065 | 0.49065 | 0.0 | 69.38 Neigh | 0.045367 | 0.045367 | 0.045367 | 0.0 | 6.42 Comm | 0.014246 | 0.014246 | 0.014246 | 0.0 | 2.01 Output | 2.5988e-05 | 2.5988e-05 | 2.5988e-05 | 0.0 | 0.00 Modify | 0.14498 | 0.14498 | 0.14498 | 0.0 | 20.50 Other | | 0.01188 | | | 1.68 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 1722 ave 1722 max 1722 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 16498 ave 16498 max 16498 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 16498 Ave neighs/atom = 4.1245 Neighbor list builds = 23 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 252.822137407161, Press = 179.345222162211 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 7.188 | 7.188 | 7.188 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 20000 129.66197 129.66197 -1.0914073 -1.0914073 252.95128 252.95128 4181229.5 4181229.5 33.932429 33.932429 21000 129.58183 129.58183 -0.93935738 -0.93935738 252.50208 252.50208 4916934.3 4916934.3 28.437237 28.437237 Loop time of 0.576584 on 1 procs for 1000 steps with 4000 atoms Performance: 149.848 ns/day, 0.160 hours/ns, 1734.352 timesteps/s 100.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.38322 | 0.38322 | 0.38322 | 0.0 | 66.46 Neigh | 0.040452 | 0.040452 | 0.040452 | 0.0 | 7.02 Comm | 0.012184 | 0.012184 | 0.012184 | 0.0 | 2.11 Output | 3.0041e-05 | 3.0041e-05 | 3.0041e-05 | 0.0 | 0.01 Modify | 0.13051 | 0.13051 | 0.13051 | 0.0 | 22.64 Other | | 0.01019 | | | 1.77 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 1621 ave 1621 max 1621 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 14018 ave 14018 max 14018 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14018 Ave neighs/atom = 3.5045 Neighbor list builds = 24 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 252.860505585695, Press = 170.157479240795 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 7.221 | 7.221 | 7.221 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 21000 129.58183 129.58183 -0.93935738 -0.93935738 252.50208 252.50208 4916934.3 4916934.3 28.437237 28.437237 22000 130.18442 130.18442 -0.8110825 -0.8110825 253.41969 253.41969 5773846.7 5773846.7 24.629143 24.629143 Loop time of 0.563493 on 1 procs for 1000 steps with 4000 atoms Performance: 153.329 ns/day, 0.157 hours/ns, 1774.645 timesteps/s 99.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.36628 | 0.36628 | 0.36628 | 0.0 | 65.00 Neigh | 0.03959 | 0.03959 | 0.03959 | 0.0 | 7.03 Comm | 0.012553 | 0.012553 | 0.012553 | 0.0 | 2.23 Output | 4.7922e-05 | 4.7922e-05 | 4.7922e-05 | 0.0 | 0.01 Modify | 0.13448 | 0.13448 | 0.13448 | 0.0 | 23.86 Other | | 0.01055 | | | 1.87 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 1485 ave 1485 max 1485 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 12090 ave 12090 max 12090 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 12090 Ave neighs/atom = 3.0225 Neighbor list builds = 25 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 252.824169544692, Press = 161.755091175883 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 7.258 | 7.258 | 7.258 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 22000 130.18442 130.18442 -0.8110825 -0.8110825 253.41969 253.41969 5773846.7 5773846.7 24.629143 24.629143 23000 132.04902 132.04902 -0.6057847 -0.6057847 256.62971 256.62971 6778091.4 6778091.4 21.086816 21.086816 Loop time of 0.52403 on 1 procs for 1000 steps with 4000 atoms Performance: 164.876 ns/day, 0.146 hours/ns, 1908.288 timesteps/s 99.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.33119 | 0.33119 | 0.33119 | 0.0 | 63.20 Neigh | 0.038272 | 0.038272 | 0.038272 | 0.0 | 7.30 Comm | 0.011482 | 0.011482 | 0.011482 | 0.0 | 2.19 Output | 2.5034e-05 | 2.5034e-05 | 2.5034e-05 | 0.0 | 0.00 Modify | 0.1328 | 0.1328 | 0.1328 | 0.0 | 25.34 Other | | 0.01026 | | | 1.96 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 1434 ave 1434 max 1434 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 10332 ave 10332 max 10332 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 10332 Ave neighs/atom = 2.583 Neighbor list builds = 26 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 252.812317430953, Press = 154.065170281851 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 7.298 | 7.298 | 7.298 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 23000 132.04902 132.04902 -0.6057847 -0.6057847 256.62971 256.62971 6778091.4 6778091.4 21.086816 21.086816 24000 131.34164 131.34164 -0.55464514 -0.55464514 255.16231 255.16231 7953953 7953953 17.803177 17.803177 Loop time of 0.516456 on 1 procs for 1000 steps with 4000 atoms Performance: 167.294 ns/day, 0.143 hours/ns, 1936.273 timesteps/s 100.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.31939 | 0.31939 | 0.31939 | 0.0 | 61.84 Neigh | 0.038412 | 0.038412 | 0.038412 | 0.0 | 7.44 Comm | 0.011408 | 0.011408 | 0.011408 | 0.0 | 2.21 Output | 2.5034e-05 | 2.5034e-05 | 2.5034e-05 | 0.0 | 0.00 Modify | 0.13669 | 0.13669 | 0.13669 | 0.0 | 26.47 Other | | 0.01053 | | | 2.04 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 1348 ave 1348 max 1348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 8820 ave 8820 max 8820 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8820 Ave neighs/atom = 2.205 Neighbor list builds = 27 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 252.841735261664, Press = 147.003964067438 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 7.342 | 7.342 | 7.342 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 24000 131.34164 131.34164 -0.55464514 -0.55464514 255.16231 255.16231 7953953 7953953 17.803177 17.803177 25000 128.23296 128.23296 -0.57837314 -0.57837314 249.19425 249.19425 9329597.5 9329597.5 14.747601 14.747601 Loop time of 0.559345 on 1 procs for 1000 steps with 4000 atoms Performance: 154.466 ns/day, 0.155 hours/ns, 1787.806 timesteps/s 100.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.34068 | 0.34068 | 0.34068 | 0.0 | 60.91 Neigh | 0.044353 | 0.044353 | 0.044353 | 0.0 | 7.93 Comm | 0.012191 | 0.012191 | 0.012191 | 0.0 | 2.18 Output | 3.314e-05 | 3.314e-05 | 3.314e-05 | 0.0 | 0.01 Modify | 0.15001 | 0.15001 | 0.15001 | 0.0 | 26.82 Other | | 0.01208 | | | 2.16 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 1311 ave 1311 max 1311 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 7558 ave 7558 max 7558 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 7558 Ave neighs/atom = 1.8895 Neighbor list builds = 29 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 252.841003097302, Press = 140.502935670608 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 7.391 | 7.391 | 7.391 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 25000 128.23296 128.23296 -0.57837314 -0.57837314 249.19425 249.19425 9329597.5 9329597.5 14.747601 14.747601 26000 130.14694 130.14694 -0.46137791 -0.46137791 252.67065 252.67065 10934678 10934678 12.779742 12.779742 Loop time of 0.5435 on 1 procs for 1000 steps with 4000 atoms Performance: 158.970 ns/day, 0.151 hours/ns, 1839.926 timesteps/s 99.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.32427 | 0.32427 | 0.32427 | 0.0 | 59.66 Neigh | 0.043705 | 0.043705 | 0.043705 | 0.0 | 8.04 Comm | 0.01242 | 0.01242 | 0.01242 | 0.0 | 2.29 Output | 2.5034e-05 | 2.5034e-05 | 2.5034e-05 | 0.0 | 0.00 Modify | 0.15132 | 0.15132 | 0.15132 | 0.0 | 27.84 Other | | 0.01176 | | | 2.16 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 1265 ave 1265 max 1265 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 6370 ave 6370 max 6370 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 6370 Ave neighs/atom = 1.5925 Neighbor list builds = 30 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 252.821387362679, Press = 134.502702201116 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 7.443 | 7.443 | 7.443 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 26000 130.14694 130.14694 -0.46137791 -0.46137791 252.67065 252.67065 10934678 10934678 12.779742 12.779742 27000 131.32047 131.32047 -0.22866905 -0.22866905 254.49072 254.49072 12814743 12814743 11.065482 11.065482 Loop time of 0.422592 on 1 procs for 1000 steps with 4000 atoms Performance: 204.453 ns/day, 0.117 hours/ns, 2366.349 timesteps/s 99.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.23866 | 0.23866 | 0.23866 | 0.0 | 56.48 Neigh | 0.035189 | 0.035189 | 0.035189 | 0.0 | 8.33 Comm | 0.010042 | 0.010042 | 0.010042 | 0.0 | 2.38 Output | 2.7895e-05 | 2.7895e-05 | 2.7895e-05 | 0.0 | 0.01 Modify | 0.12902 | 0.12902 | 0.12902 | 0.0 | 30.53 Other | | 0.009652 | | | 2.28 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 1182 ave 1182 max 1182 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 5464 ave 5464 max 5464 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 5464 Ave neighs/atom = 1.366 Neighbor list builds = 30 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 252.831813171214, Press = 128.953454357314 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 7.531 | 7.531 | 7.531 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 27000 131.32047 131.32047 -0.22866905 -0.22866905 254.49072 254.49072 12814743 12814743 11.065482 11.065482 28000 131.01676 131.01676 -0.24795156 -0.24795156 253.94048 253.94048 15014674 15014674 9.3810346 9.3810346 Loop time of 0.464157 on 1 procs for 1000 steps with 4000 atoms Performance: 186.144 ns/day, 0.129 hours/ns, 2154.443 timesteps/s 101.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.25899 | 0.25899 | 0.25899 | 0.0 | 55.80 Neigh | 0.039849 | 0.039849 | 0.039849 | 0.0 | 8.59 Comm | 0.010753 | 0.010753 | 0.010753 | 0.0 | 2.32 Output | 2.2888e-05 | 2.2888e-05 | 2.2888e-05 | 0.0 | 0.00 Modify | 0.14365 | 0.14365 | 0.14365 | 0.0 | 30.95 Other | | 0.01089 | | | 2.35 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 1085 ave 1085 max 1085 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 4582 ave 4582 max 4582 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 4582 Ave neighs/atom = 1.1455 Neighbor list builds = 31 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 252.835443286116, Press = 123.809405902556 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 7.595 | 7.595 | 7.595 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 28000 131.01676 131.01676 -0.24795156 -0.24795156 253.94048 253.94048 15014674 15014674 9.3810346 9.3810346 29000 131.5124 131.5124 -0.2486485 -0.2486485 254.90069 254.90069 17587354 17587354 8.0344145 8.0344145 Loop time of 0.472612 on 1 procs for 1000 steps with 4000 atoms Performance: 182.814 ns/day, 0.131 hours/ns, 2115.900 timesteps/s 99.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.26154 | 0.26154 | 0.26154 | 0.0 | 55.34 Neigh | 0.040264 | 0.040264 | 0.040264 | 0.0 | 8.52 Comm | 0.010572 | 0.010572 | 0.010572 | 0.0 | 2.24 Output | 3.7909e-05 | 3.7909e-05 | 3.7909e-05 | 0.0 | 0.01 Modify | 0.14883 | 0.14883 | 0.14883 | 0.0 | 31.49 Other | | 0.01137 | | | 2.41 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 1021 ave 1021 max 1021 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 4020 ave 4020 max 4020 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 4020 Ave neighs/atom = 1.005 Neighbor list builds = 30 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 252.859657722726, Press = 119.030686483478 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 7.701 | 7.701 | 7.701 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 29000 131.5124 131.5124 -0.2486485 -0.2486485 254.90069 254.90069 17587354 17587354 8.0344145 8.0344145 30000 126.91175 126.91175 -0.083745533 -0.083745533 245.68139 245.68139 20592824 20592824 6.6460166 6.6460166 Loop time of 0.359315 on 1 procs for 1000 steps with 4000 atoms Performance: 240.458 ns/day, 0.100 hours/ns, 2783.074 timesteps/s 100.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.18746 | 0.18746 | 0.18746 | 0.0 | 52.17 Neigh | 0.03316 | 0.03316 | 0.03316 | 0.0 | 9.23 Comm | 0.0080705 | 0.0080705 | 0.0080705 | 0.0 | 2.25 Output | 2.4796e-05 | 2.4796e-05 | 2.4796e-05 | 0.0 | 0.01 Modify | 0.12206 | 0.12206 | 0.12206 | 0.0 | 33.97 Other | | 0.008534 | | | 2.38 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 949 ave 949 max 949 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 3334 ave 3334 max 3334 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 3334 Ave neighs/atom = 0.8335 Neighbor list builds = 32 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 252.837969879348, Press = 114.581980131293 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 7.819 | 7.819 | 7.819 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 30000 126.91175 126.91175 -0.083745533 -0.083745533 245.68139 245.68139 20592824 20592824 6.6460166 6.6460166 31000 131.46137 131.46137 -0.052766976 -0.052766976 254.42301 254.42301 24098946 24098946 5.8753234 5.8753234 Loop time of 0.450685 on 1 procs for 1000 steps with 4000 atoms Performance: 191.708 ns/day, 0.125 hours/ns, 2218.845 timesteps/s 99.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.23639 | 0.23639 | 0.23639 | 0.0 | 52.45 Neigh | 0.042823 | 0.042823 | 0.042823 | 0.0 | 9.50 Comm | 0.009882 | 0.009882 | 0.009882 | 0.0 | 2.19 Output | 2.5034e-05 | 2.5034e-05 | 2.5034e-05 | 0.0 | 0.01 Modify | 0.15009 | 0.15009 | 0.15009 | 0.0 | 33.30 Other | | 0.01148 | | | 2.55 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 849 ave 849 max 849 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 2824 ave 2824 max 2824 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 2824 Ave neighs/atom = 0.706 Neighbor list builds = 33 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 252.843329345967, Press = 110.43298467866 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 7.904 | 7.904 | 7.904 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 31000 131.46137 131.46137 -0.052766976 -0.052766976 254.42301 254.42301 24098946 24098946 5.8753234 5.8753234 32000 131.39179 131.39179 -0.17707124 -0.17707124 254.52888 254.52888 28199327 28199327 4.9999147 4.9999147 Loop time of 0.383086 on 1 procs for 1000 steps with 4000 atoms Performance: 225.537 ns/day, 0.106 hours/ns, 2610.380 timesteps/s 99.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.19182 | 0.19182 | 0.19182 | 0.0 | 50.07 Neigh | 0.039855 | 0.039855 | 0.039855 | 0.0 | 10.40 Comm | 0.0081687 | 0.0081687 | 0.0081687 | 0.0 | 2.13 Output | 3.0994e-05 | 3.0994e-05 | 3.0994e-05 | 0.0 | 0.01 Modify | 0.13363 | 0.13363 | 0.13363 | 0.0 | 34.88 Other | | 0.009583 | | | 2.50 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 799 ave 799 max 799 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 2482 ave 2482 max 2482 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 2482 Ave neighs/atom = 0.6205 Neighbor list builds = 35 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 252.845357543644, Press = 106.556296178961 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 8.042 | 8.042 | 8.042 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 32000 131.39179 131.39179 -0.17707124 -0.17707124 254.52888 254.52888 28199327 28199327 4.9999147 4.9999147 33000 131.56067 131.56067 -0.18202907 -0.18202907 254.86519 254.86519 32988709 32988709 4.2681263 4.2681263 Loop time of 0.450989 on 1 procs for 1000 steps with 4000 atoms Performance: 191.579 ns/day, 0.125 hours/ns, 2217.349 timesteps/s 97.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.22567 | 0.22567 | 0.22567 | 0.0 | 50.04 Neigh | 0.049911 | 0.049911 | 0.049911 | 0.0 | 11.07 Comm | 0.0094225 | 0.0094225 | 0.0094225 | 0.0 | 2.09 Output | 3.2902e-05 | 3.2902e-05 | 3.2902e-05 | 0.0 | 0.01 Modify | 0.15428 | 0.15428 | 0.15428 | 0.0 | 34.21 Other | | 0.01168 | | | 2.59 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 745 ave 745 max 745 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 2144 ave 2144 max 2144 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 2144 Ave neighs/atom = 0.536 Neighbor list builds = 36 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 252.854428923667, Press = 102.927741316626 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 8.248 | 8.248 | 8.248 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 33000 131.56067 131.56067 -0.18202907 -0.18202907 254.86519 254.86519 32988709 32988709 4.2681263 4.2681263 34000 130.89994 130.89994 -0.098202335 -0.098202335 253.42479 253.42479 38583173 38583173 3.6304294 3.6304294 Loop time of 0.442976 on 1 procs for 1000 steps with 4000 atoms Performance: 195.044 ns/day, 0.123 hours/ns, 2257.459 timesteps/s 97.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.21794 | 0.21794 | 0.21794 | 0.0 | 49.20 Neigh | 0.050161 | 0.050161 | 0.050161 | 0.0 | 11.32 Comm | 0.0090635 | 0.0090635 | 0.0090635 | 0.0 | 2.05 Output | 2.5988e-05 | 2.5988e-05 | 2.5988e-05 | 0.0 | 0.01 Modify | 0.15425 | 0.15425 | 0.15425 | 0.0 | 34.82 Other | | 0.01154 | | | 2.60 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 714 ave 714 max 714 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 1908 ave 1908 max 1908 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1908 Ave neighs/atom = 0.477 Neighbor list builds = 36 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 252.870952209039, Press = 99.5256337486897 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 8.418 | 8.418 | 8.418 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 34000 130.89994 130.89994 -0.098202335 -0.098202335 253.42479 253.42479 38583173 38583173 3.6304294 3.6304294 35000 127.38165 127.38165 -0.06932578 -0.06932578 246.56255 246.56255 45097257 45097257 3.0273107 3.0273107 Loop time of 0.413946 on 1 procs for 1000 steps with 4000 atoms Performance: 208.723 ns/day, 0.115 hours/ns, 2415.775 timesteps/s 101.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.19467 | 0.19467 | 0.19467 | 0.0 | 47.03 Neigh | 0.052066 | 0.052066 | 0.052066 | 0.0 | 12.58 Comm | 0.0084267 | 0.0084267 | 0.0084267 | 0.0 | 2.04 Output | 3.2187e-05 | 3.2187e-05 | 3.2187e-05 | 0.0 | 0.01 Modify | 0.14813 | 0.14813 | 0.14813 | 0.0 | 35.79 Other | | 0.01062 | | | 2.57 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 681 ave 681 max 681 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 1612 ave 1612 max 1612 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1612 Ave neighs/atom = 0.403 Neighbor list builds = 38 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 252.852075016417, Press = 96.3302459624024 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 8.669 | 8.669 | 8.669 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 35000 127.38165 127.38165 -0.06932578 -0.06932578 246.56255 246.56255 45097257 45097257 3.0273107 3.0273107 36000 131.06354 131.06354 -0.094019684 -0.094019684 253.73318 253.73318 52700855 52700855 2.6542761 2.6542761 Loop time of 0.383958 on 1 procs for 1000 steps with 4000 atoms Performance: 225.025 ns/day, 0.107 hours/ns, 2604.451 timesteps/s 99.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.17475 | 0.17475 | 0.17475 | 0.0 | 45.51 Neigh | 0.051424 | 0.051424 | 0.051424 | 0.0 | 13.39 Comm | 0.0078804 | 0.0078804 | 0.0078804 | 0.0 | 2.05 Output | 3.0041e-05 | 3.0041e-05 | 3.0041e-05 | 0.0 | 0.01 Modify | 0.14005 | 0.14005 | 0.14005 | 0.0 | 36.48 Other | | 0.00982 | | | 2.56 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 658 ave 658 max 658 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 1362 ave 1362 max 1362 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1362 Ave neighs/atom = 0.3405 Neighbor list builds = 40 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 252.851274271435, Press = 93.3250224359914 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 8.875 | 8.875 | 8.875 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 36000 131.06354 131.06354 -0.094019684 -0.094019684 253.73318 253.73318 52700855 52700855 2.6542761 2.6542761 37000 131.58836 131.58836 -0.057720575 -0.057720575 254.67828 254.67828 61583323 61583323 2.2858345 2.2858345 Loop time of 0.401599 on 1 procs for 1000 steps with 4000 atoms Performance: 215.140 ns/day, 0.112 hours/ns, 2490.046 timesteps/s 102.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.1781 | 0.1781 | 0.1781 | 0.0 | 44.35 Neigh | 0.058785 | 0.058785 | 0.058785 | 0.0 | 14.64 Comm | 0.0081112 | 0.0081112 | 0.0081112 | 0.0 | 2.02 Output | 2.3127e-05 | 2.3127e-05 | 2.3127e-05 | 0.0 | 0.01 Modify | 0.146 | 0.146 | 0.146 | 0.0 | 36.36 Other | | 0.01057 | | | 2.63 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 635 ave 635 max 635 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 1150 ave 1150 max 1150 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1150 Ave neighs/atom = 0.2875 Neighbor list builds = 41 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 252.854003760594, Press = 90.4941818979298 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 9.176 | 9.176 | 9.176 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 37000 131.58836 131.58836 -0.057720575 -0.057720575 254.67828 254.67828 61583323 61583323 2.2858345 2.2858345 38000 130.07978 130.07978 -0.080468617 -0.080468617 251.80383 251.80383 71957464 71957464 1.9330521 1.9330521 Loop time of 0.365421 on 1 procs for 1000 steps with 4000 atoms Performance: 236.440 ns/day, 0.102 hours/ns, 2736.569 timesteps/s 98.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.15717 | 0.15717 | 0.15717 | 0.0 | 43.01 Neigh | 0.054393 | 0.054393 | 0.054393 | 0.0 | 14.88 Comm | 0.0073614 | 0.0073614 | 0.0073614 | 0.0 | 2.01 Output | 7.7963e-05 | 7.7963e-05 | 7.7963e-05 | 0.0 | 0.02 Modify | 0.13682 | 0.13682 | 0.13682 | 0.0 | 37.44 Other | | 0.009601 | | | 2.63 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 605 ave 605 max 605 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 988 ave 988 max 988 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 988 Ave neighs/atom = 0.247 Neighbor list builds = 40 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 252.860053074394, Press = 87.823768520166 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 9.507 | 9.507 | 9.507 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 38000 130.07978 130.07978 -0.080468617 -0.080468617 251.80383 251.80383 71957464 71957464 1.9330521 1.9330521 39000 132.5209 132.5209 -0.07137892 -0.07137892 256.50875 256.50875 84050877 84050877 1.6846481 1.6846481 Loop time of 0.315303 on 1 procs for 1000 steps with 4000 atoms Performance: 274.022 ns/day, 0.088 hours/ns, 3171.554 timesteps/s 98.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.12836 | 0.12836 | 0.12836 | 0.0 | 40.71 Neigh | 0.050872 | 0.050872 | 0.050872 | 0.0 | 16.13 Comm | 0.0061855 | 0.0061855 | 0.0061855 | 0.0 | 1.96 Output | 2.5034e-05 | 2.5034e-05 | 2.5034e-05 | 0.0 | 0.01 Modify | 0.12181 | 0.12181 | 0.12181 | 0.0 | 38.63 Other | | 0.008054 | | | 2.55 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 571 ave 571 max 571 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 846 ave 846 max 846 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 846 Ave neighs/atom = 0.2115 Neighbor list builds = 42 Dangerous builds = 0 if "${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: 0:01:10