# Variables that can be adjusted by kim-lammps-preprocessor to switch unit sets for # Simulator Models variable _u_distance equal 1.0 variable _u_energy equal 1.0 variable _u_mass equal 1.0 variable _u_time equal 1.0 variable _u_pressure equal 1.0 variable _u_temperature equal 1.0 # This line may be swapped out by kim-lammps-preprocessor if running against a Simulator # Model whose atom_style is not 'atomic' atom_style atomic # periodic boundary conditions along all three dimensions boundary p p p # Set neighbor skin variable neigh_skin equal 2.0*${_u_distance} variable neigh_skin equal 2.0*1 neighbor ${neigh_skin} bin neighbor 2 bin # create a supercell with cubic lattice (fcc, bcc, sc, or diamond) # using 10*10*10 conventional (orthogonal) unit cells variable latticeconst_converted equal 3.149100035429001*${_u_distance} variable latticeconst_converted equal 3.149100035429001*1 lattice bcc ${latticeconst_converted} lattice bcc 3.149100035429 Lattice spacing in x,y,z = 3.1491 3.1491 3.1491 region simbox block 0 10 0 10 0 10 units lattice create_box 1 simbox Created orthogonal box = (0 0 0) to (31.491 31.491 31.491) 1 by 1 by 1 MPI processor grid create_atoms 1 box Created 2000 atoms create_atoms CPU = 0.000286818 secs variable mass_converted equal 95.94*${_u_mass} variable mass_converted equal 95.94*1 # specify which KIM Model to use pair_style adp pair_coeff * * ./SM_682749584055_000-files/b'U_Mo.adp.txt' Mo mass 1 ${mass_converted} mass 1 95.94 # initial volume variable v equal vol # assign formula variable V0 equal ${v} # evaluate initial value variable V0 equal 31229.0929578012 variable V0_metal equal ${V0}/(${_u_distance}*${_u_distance}*${_u_distance}) variable V0_metal equal 31229.0929578012/(${_u_distance}*${_u_distance}*${_u_distance}) variable V0_metal equal 31229.0929578012/(1*${_u_distance}*${_u_distance}) variable V0_metal equal 31229.0929578012/(1*1*${_u_distance}) variable V0_metal equal 31229.0929578012/(1*1*1) variable V0_metal_times1000 equal ${V0_metal}*1000 variable V0_metal_times1000 equal 31229.0929578012*1000 print "Initial system volume: ${V0_metal} Angstroms^3" Initial system volume: 31229.0929578012 Angstroms^3 # set the time step to 0.001 picoseconds variable timestep_converted equal 0.001*${_u_time} variable timestep_converted equal 0.001*1 timestep ${timestep_converted} timestep 0.001 variable temp_converted equal 313.15*${_u_temperature} variable temp_converted equal 313.15*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 313.15 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 313.15 ${temp_converted} ${Tdamp_converted} iso ${press_converted} ${press_converted} ${Pdamp_converted} fix ensemble all npt temp 313.15 313.15 ${Tdamp_converted} iso ${press_converted} ${press_converted} ${Pdamp_converted} fix ensemble all npt temp 313.15 313.15 0.1 iso ${press_converted} ${press_converted} ${Pdamp_converted} fix ensemble all npt temp 313.15 313.15 0.1 iso 0 ${press_converted} ${Pdamp_converted} fix ensemble all npt temp 313.15 313.15 0.1 iso 0 0 ${Pdamp_converted} fix ensemble all npt temp 313.15 313.15 0.1 iso 0 0 1 # compute the time averages of pressure, temperature, and volume, respectively # ignore the first 5000 timesteps variable etotal_metal equal etotal/${_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 "313.15 - 0.2" variable T_up equal "313.15 + 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 = 8.197 ghost atom cutoff = 8.197 binsize = 4.0985, bins = 8 8 8 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair adp, perpetual attributes: half, newton on pair build: half/bin/atomonly/newton stencil: half/bin/3d/newton bin: standard Per MPI rank memory allocation (min/avg/max) = 6.446 | 6.446 | 6.446 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 0 -13679.745 -13679.745 -13760.66 -13760.66 313.15 313.15 31229.093 31229.093 2767.503 2767.503 1000 -13597.312 -13597.312 -13681.055 -13681.055 324.097 324.097 31463.581 31463.581 -274.39378 -274.39378 Loop time of 18.4778 on 1 procs for 1000 steps with 2000 atoms Performance: 4.676 ns/day, 5.133 hours/ns, 54.119 timesteps/s 44.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 18.271 | 18.271 | 18.271 | 0.0 | 98.88 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.031455 | 0.031455 | 0.031455 | 0.0 | 0.17 Output | 3.0041e-05 | 3.0041e-05 | 3.0041e-05 | 0.0 | 0.00 Modify | 0.16317 | 0.16317 | 0.16317 | 0.0 | 0.88 Other | | 0.01222 | | | 0.07 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5471 ave 5471 max 5471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 168000 ave 168000 max 168000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 168000 Ave neighs/atom = 84 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 0, Press = 0 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 6.446 | 6.446 | 6.446 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 1000 -13597.312 -13597.312 -13681.055 -13681.055 324.097 324.097 31463.581 31463.581 -274.39378 -274.39378 2000 -13597.225 -13597.225 -13679.273 -13679.273 317.53775 317.53775 31476.599 31476.599 -774.5391 -774.5391 Loop time of 17.1683 on 1 procs for 1000 steps with 2000 atoms Performance: 5.033 ns/day, 4.769 hours/ns, 58.247 timesteps/s 47.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 16.942 | 16.942 | 16.942 | 0.0 | 98.68 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0712 | 0.0712 | 0.0712 | 0.0 | 0.41 Output | 3.9101e-05 | 3.9101e-05 | 3.9101e-05 | 0.0 | 0.00 Modify | 0.14293 | 0.14293 | 0.14293 | 0.0 | 0.83 Other | | 0.01212 | | | 0.07 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5471 ave 5471 max 5471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 151042 ave 151042 max 151042 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 151042 Ave neighs/atom = 75.521 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 0, Press = 0 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 6.446 | 6.446 | 6.446 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 2000 -13597.225 -13597.225 -13679.273 -13679.273 317.53775 317.53775 31476.599 31476.599 -774.5391 -774.5391 3000 -13599.712 -13599.712 -13685.154 -13685.154 330.67249 330.67249 31474.383 31474.383 -1589.3195 -1589.3195 Loop time of 17.7536 on 1 procs for 1000 steps with 2000 atoms Performance: 4.867 ns/day, 4.932 hours/ns, 56.327 timesteps/s 47.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 17.466 | 17.466 | 17.466 | 0.0 | 98.38 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.091802 | 0.091802 | 0.091802 | 0.0 | 0.52 Output | 3.5048e-05 | 3.5048e-05 | 3.5048e-05 | 0.0 | 0.00 Modify | 0.1837 | 0.1837 | 0.1837 | 0.0 | 1.03 Other | | 0.01229 | | | 0.07 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5471 ave 5471 max 5471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 150823 ave 150823 max 150823 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 150823 Ave neighs/atom = 75.4115 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 0, Press = 0 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 6.446 | 6.446 | 6.446 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 3000 -13599.712 -13599.712 -13685.154 -13685.154 330.67249 330.67249 31474.383 31474.383 -1589.3195 -1589.3195 4000 -13596.537 -13596.537 -13675.786 -13675.786 306.70034 306.70034 31461.447 31461.447 1209.0191 1209.0191 Loop time of 17.4841 on 1 procs for 1000 steps with 2000 atoms Performance: 4.942 ns/day, 4.857 hours/ns, 57.195 timesteps/s 47.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 17.258 | 17.258 | 17.258 | 0.0 | 98.71 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.030945 | 0.030945 | 0.030945 | 0.0 | 0.18 Output | 3.6955e-05 | 3.6955e-05 | 3.6955e-05 | 0.0 | 0.00 Modify | 0.18284 | 0.18284 | 0.18284 | 0.0 | 1.05 Other | | 0.01209 | | | 0.07 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5471 ave 5471 max 5471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 150862 ave 150862 max 150862 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 150862 Ave neighs/atom = 75.431 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 0, Press = 0 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 6.446 | 6.446 | 6.446 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 4000 -13596.537 -13596.537 -13675.786 -13675.786 306.70034 306.70034 31461.447 31461.447 1209.0191 1209.0191 5000 -13600.194 -13600.194 -13683.134 -13683.134 320.98696 320.98696 31477.036 31477.036 -1354.6454 -1354.6454 Loop time of 18.0409 on 1 procs for 1000 steps with 2000 atoms Performance: 4.789 ns/day, 5.011 hours/ns, 55.430 timesteps/s 46.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 17.853 | 17.853 | 17.853 | 0.0 | 98.96 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.031594 | 0.031594 | 0.031594 | 0.0 | 0.18 Output | 3.0041e-05 | 3.0041e-05 | 3.0041e-05 | 0.0 | 0.00 Modify | 0.12434 | 0.12434 | 0.12434 | 0.0 | 0.69 Other | | 0.03217 | | | 0.18 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5471 ave 5471 max 5471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 151161 ave 151161 max 151161 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 151161 Ave neighs/atom = 75.5805 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 308.982033777472, Press = -30.0989663887444 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 6.446 | 6.446 | 6.446 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 5000 -13600.194 -13600.194 -13683.134 -13683.134 320.98696 320.98696 31477.036 31477.036 -1354.6454 -1354.6454 6000 -13596.523 -13596.523 -13676.932 -13676.932 311.19193 311.19193 31486.3 31486.3 -1039.1413 -1039.1413 Loop time of 16.8571 on 1 procs for 1000 steps with 2000 atoms Performance: 5.125 ns/day, 4.683 hours/ns, 59.322 timesteps/s 49.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 16.667 | 16.667 | 16.667 | 0.0 | 98.87 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.031437 | 0.031437 | 0.031437 | 0.0 | 0.19 Output | 2.3127e-05 | 2.3127e-05 | 2.3127e-05 | 0.0 | 0.00 Modify | 0.12695 | 0.12695 | 0.12695 | 0.0 | 0.75 Other | | 0.03218 | | | 0.19 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5471 ave 5471 max 5471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 150881 ave 150881 max 150881 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 150881 Ave neighs/atom = 75.4405 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 312.047758303713, Press = 25.1690123068725 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 6.446 | 6.446 | 6.446 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 6000 -13596.523 -13596.523 -13676.932 -13676.932 311.19193 311.19193 31486.3 31486.3 -1039.1413 -1039.1413 7000 -13597.206 -13597.206 -13674.901 -13674.901 300.68551 300.68551 31481.122 31481.122 -83.321751 -83.321751 Loop time of 17.65 on 1 procs for 1000 steps with 2000 atoms Performance: 4.895 ns/day, 4.903 hours/ns, 56.657 timesteps/s 47.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 17.369 | 17.369 | 17.369 | 0.0 | 98.41 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.071355 | 0.071355 | 0.071355 | 0.0 | 0.40 Output | 2.9087e-05 | 2.9087e-05 | 2.9087e-05 | 0.0 | 0.00 Modify | 0.17696 | 0.17696 | 0.17696 | 0.0 | 1.00 Other | | 0.0322 | | | 0.18 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5471 ave 5471 max 5471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 150635 ave 150635 max 150635 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 150635 Ave neighs/atom = 75.3175 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 312.728442397109, Press = 13.311900927082 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 6.446 | 6.446 | 6.446 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 7000 -13597.206 -13597.206 -13674.901 -13674.901 300.68551 300.68551 31481.122 31481.122 -83.321751 -83.321751 8000 -13600.954 -13600.954 -13681.661 -13681.661 312.3435 312.3435 31463.062 31463.062 -38.565677 -38.565677 Loop time of 16.406 on 1 procs for 1000 steps with 2000 atoms Performance: 5.266 ns/day, 4.557 hours/ns, 60.953 timesteps/s 50.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 16.146 | 16.146 | 16.146 | 0.0 | 98.41 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.051463 | 0.051463 | 0.051463 | 0.0 | 0.31 Output | 2.9087e-05 | 2.9087e-05 | 2.9087e-05 | 0.0 | 0.00 Modify | 0.19666 | 0.19666 | 0.19666 | 0.0 | 1.20 Other | | 0.01217 | | | 0.07 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5471 ave 5471 max 5471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 150765 ave 150765 max 150765 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 150765 Ave neighs/atom = 75.3825 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 312.154260660552, Press = -12.7659285358996 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 6.446 | 6.446 | 6.446 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 8000 -13600.954 -13600.954 -13681.661 -13681.661 312.3435 312.3435 31463.062 31463.062 -38.565677 -38.565677 9000 -13597.1 -13597.1 -13679.261 -13679.261 317.97118 317.97118 31482.637 31482.637 -988.04899 -988.04899 Loop time of 16.7042 on 1 procs for 1000 steps with 2000 atoms Performance: 5.172 ns/day, 4.640 hours/ns, 59.865 timesteps/s 50.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 16.493 | 16.493 | 16.493 | 0.0 | 98.74 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.031431 | 0.031431 | 0.031431 | 0.0 | 0.19 Output | 2.7895e-05 | 2.7895e-05 | 2.7895e-05 | 0.0 | 0.00 Modify | 0.16724 | 0.16724 | 0.16724 | 0.0 | 1.00 Other | | 0.01207 | | | 0.07 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5471 ave 5471 max 5471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 151047 ave 151047 max 151047 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 151047 Ave neighs/atom = 75.5235 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 312.012389864174, Press = -12.7935936166652 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 6.446 | 6.446 | 6.446 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 9000 -13597.1 -13597.1 -13679.261 -13679.261 317.97118 317.97118 31482.637 31482.637 -988.04899 -988.04899 10000 -13596.74 -13596.74 -13676.714 -13676.714 309.50765 309.50765 31514.64 31514.64 -3270.8266 -3270.8266 Loop time of 16.981 on 1 procs for 1000 steps with 2000 atoms Performance: 5.088 ns/day, 4.717 hours/ns, 58.889 timesteps/s 50.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 16.645 | 16.645 | 16.645 | 0.0 | 98.02 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.071937 | 0.071937 | 0.071937 | 0.0 | 0.42 Output | 3.0041e-05 | 3.0041e-05 | 3.0041e-05 | 0.0 | 0.00 Modify | 0.25171 | 0.25171 | 0.25171 | 0.0 | 1.48 Other | | 0.01236 | | | 0.07 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5471 ave 5471 max 5471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 150735 ave 150735 max 150735 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 150735 Ave neighs/atom = 75.3675 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 312.025105589709, Press = 0.720170333194534 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 6.446 | 6.446 | 6.446 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 10000 -13596.74 -13596.74 -13676.714 -13676.714 309.50765 309.50765 31514.64 31514.64 -3270.8266 -3270.8266 11000 -13600.164 -13600.164 -13680.457 -13680.457 310.74207 310.74207 31498.405 31498.405 -2722.8371 -2722.8371 Loop time of 16.9374 on 1 procs for 1000 steps with 2000 atoms Performance: 5.101 ns/day, 4.705 hours/ns, 59.041 timesteps/s 50.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 16.606 | 16.606 | 16.606 | 0.0 | 98.04 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.071535 | 0.071535 | 0.071535 | 0.0 | 0.42 Output | 2.9087e-05 | 2.9087e-05 | 2.9087e-05 | 0.0 | 0.00 Modify | 0.18785 | 0.18785 | 0.18785 | 0.0 | 1.11 Other | | 0.07217 | | | 0.43 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5471 ave 5471 max 5471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 150313 ave 150313 max 150313 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 150313 Ave neighs/atom = 75.1565 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 312.41125340456, Press = -6.971850989349 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 6.446 | 6.446 | 6.446 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 11000 -13600.164 -13600.164 -13680.457 -13680.457 310.74207 310.74207 31498.405 31498.405 -2722.8371 -2722.8371 12000 -13600.277 -13600.277 -13680.564 -13680.564 310.71921 310.71921 31503.268 31503.268 -3253.6662 -3253.6662 Loop time of 16.5933 on 1 procs for 1000 steps with 2000 atoms Performance: 5.207 ns/day, 4.609 hours/ns, 60.265 timesteps/s 50.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 16.312 | 16.312 | 16.312 | 0.0 | 98.30 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.091636 | 0.091636 | 0.091636 | 0.0 | 0.55 Output | 2.7895e-05 | 2.7895e-05 | 2.7895e-05 | 0.0 | 0.00 Modify | 0.15759 | 0.15759 | 0.15759 | 0.0 | 0.95 Other | | 0.03224 | | | 0.19 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5471 ave 5471 max 5471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 150556 ave 150556 max 150556 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 150556 Ave neighs/atom = 75.278 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 312.5593097233, Press = 1.52923451868151 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 6.446 | 6.446 | 6.446 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 12000 -13600.277 -13600.277 -13680.564 -13680.564 310.71921 310.71921 31503.268 31503.268 -3253.6662 -3253.6662 13000 -13597.789 -13597.789 -13681.206 -13681.206 322.83357 322.83357 31455.504 31455.504 1049.3532 1049.3532 Loop time of 16.8962 on 1 procs for 1000 steps with 2000 atoms Performance: 5.114 ns/day, 4.693 hours/ns, 59.185 timesteps/s 50.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 16.635 | 16.635 | 16.635 | 0.0 | 98.45 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.071846 | 0.071846 | 0.071846 | 0.0 | 0.43 Output | 2.718e-05 | 2.718e-05 | 2.718e-05 | 0.0 | 0.00 Modify | 0.14755 | 0.14755 | 0.14755 | 0.0 | 0.87 Other | | 0.04227 | | | 0.25 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5471 ave 5471 max 5471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 150464 ave 150464 max 150464 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 150464 Ave neighs/atom = 75.232 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 312.267040669955, Press = 0.041213920514032 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 6.446 | 6.446 | 6.446 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 13000 -13597.789 -13597.789 -13681.206 -13681.206 322.83357 322.83357 31455.504 31455.504 1049.3532 1049.3532 14000 -13601.545 -13601.545 -13681.415 -13681.415 309.10863 309.10863 31479.491 31479.491 -1441.7488 -1441.7488 Loop time of 16.7725 on 1 procs for 1000 steps with 2000 atoms Performance: 5.151 ns/day, 4.659 hours/ns, 59.621 timesteps/s 50.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 16.561 | 16.561 | 16.561 | 0.0 | 98.74 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.031646 | 0.031646 | 0.031646 | 0.0 | 0.19 Output | 2.9087e-05 | 2.9087e-05 | 2.9087e-05 | 0.0 | 0.00 Modify | 0.16741 | 0.16741 | 0.16741 | 0.0 | 1.00 Other | | 0.01209 | | | 0.07 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5471 ave 5471 max 5471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 151171 ave 151171 max 151171 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 151171 Ave neighs/atom = 75.5855 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 312.189949166309, Press = -8.0370690607514 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 6.446 | 6.446 | 6.446 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 14000 -13601.545 -13601.545 -13681.415 -13681.415 309.10863 309.10863 31479.491 31479.491 -1441.7488 -1441.7488 15000 -13598.837 -13598.837 -13680.144 -13680.144 314.66909 314.66909 31491.455 31491.455 -2235.2598 -2235.2598 Loop time of 17.0313 on 1 procs for 1000 steps with 2000 atoms Performance: 5.073 ns/day, 4.731 hours/ns, 58.716 timesteps/s 50.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 16.78 | 16.78 | 16.78 | 0.0 | 98.52 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.091745 | 0.091745 | 0.091745 | 0.0 | 0.54 Output | 2.7895e-05 | 2.7895e-05 | 2.7895e-05 | 0.0 | 0.00 Modify | 0.10765 | 0.10765 | 0.10765 | 0.0 | 0.63 Other | | 0.05226 | | | 0.31 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5471 ave 5471 max 5471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 150664 ave 150664 max 150664 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 150664 Ave neighs/atom = 75.332 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 311.997131492065, Press = -0.892116368664585 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 6.446 | 6.446 | 6.446 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 15000 -13598.837 -13598.837 -13680.144 -13680.144 314.66909 314.66909 31491.455 31491.455 -2235.2598 -2235.2598 16000 -13594.506 -13594.506 -13680.139 -13680.139 331.41078 331.41078 31439.098 31439.098 2499.9749 2499.9749 Loop time of 16.8742 on 1 procs for 1000 steps with 2000 atoms Performance: 5.120 ns/day, 4.687 hours/ns, 59.262 timesteps/s 50.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 16.643 | 16.643 | 16.643 | 0.0 | 98.63 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.091689 | 0.091689 | 0.091689 | 0.0 | 0.54 Output | 2.718e-05 | 2.718e-05 | 2.718e-05 | 0.0 | 0.00 Modify | 0.12767 | 0.12767 | 0.12767 | 0.0 | 0.76 Other | | 0.0122 | | | 0.07 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5471 ave 5471 max 5471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 150650 ave 150650 max 150650 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 150650 Ave neighs/atom = 75.325 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 312.232723324973, Press = 0.997672190433727 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 6.446 | 6.446 | 6.446 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 16000 -13594.506 -13594.506 -13680.139 -13680.139 331.41078 331.41078 31439.098 31439.098 2499.9749 2499.9749 17000 -13598.176 -13598.176 -13680.874 -13680.874 320.04719 320.04719 31453.397 31453.397 1266.3764 1266.3764 Loop time of 16.8633 on 1 procs for 1000 steps with 2000 atoms Performance: 5.124 ns/day, 4.684 hours/ns, 59.300 timesteps/s 50.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 16.592 | 16.592 | 16.592 | 0.0 | 98.39 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.051816 | 0.051816 | 0.051816 | 0.0 | 0.31 Output | 2.8849e-05 | 2.8849e-05 | 2.8849e-05 | 0.0 | 0.00 Modify | 0.18739 | 0.18739 | 0.18739 | 0.0 | 1.11 Other | | 0.03215 | | | 0.19 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5471 ave 5471 max 5471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 151463 ave 151463 max 151463 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 151463 Ave neighs/atom = 75.7315 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 312.418217162097, Press = -6.99077560535994 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 6.446 | 6.446 | 6.446 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 17000 -13598.176 -13598.176 -13680.874 -13680.874 320.04719 320.04719 31453.397 31453.397 1266.3764 1266.3764 18000 -13598.244 -13598.244 -13681.621 -13681.621 322.67982 322.67982 31483.758 31483.758 -1751.6688 -1751.6688 Loop time of 16.6907 on 1 procs for 1000 steps with 2000 atoms Performance: 5.177 ns/day, 4.636 hours/ns, 59.914 timesteps/s 50.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 16.378 | 16.378 | 16.378 | 0.0 | 98.13 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.051591 | 0.051591 | 0.051591 | 0.0 | 0.31 Output | 2.1935e-05 | 2.1935e-05 | 2.1935e-05 | 0.0 | 0.00 Modify | 0.22857 | 0.22857 | 0.22857 | 0.0 | 1.37 Other | | 0.03214 | | | 0.19 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5471 ave 5471 max 5471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 151214 ave 151214 max 151214 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 151214 Ave neighs/atom = 75.607 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 312.689739965799, Press = -4.26192024938523 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 6.446 | 6.446 | 6.446 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 18000 -13598.244 -13598.244 -13681.621 -13681.621 322.67982 322.67982 31483.758 31483.758 -1751.6688 -1751.6688 19000 -13596.738 -13596.738 -13678.537 -13678.537 316.57079 316.57079 31451.204 31451.204 2002.3323 2002.3323 Loop time of 16.6228 on 1 procs for 1000 steps with 2000 atoms Performance: 5.198 ns/day, 4.617 hours/ns, 60.158 timesteps/s 50.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 16.331 | 16.331 | 16.331 | 0.0 | 98.24 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.051642 | 0.051642 | 0.051642 | 0.0 | 0.31 Output | 2.7895e-05 | 2.7895e-05 | 2.7895e-05 | 0.0 | 0.00 Modify | 0.20792 | 0.20792 | 0.20792 | 0.0 | 1.25 Other | | 0.03222 | | | 0.19 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5471 ave 5471 max 5471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 150696 ave 150696 max 150696 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 150696 Ave neighs/atom = 75.348 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 312.696132491721, Press = -0.841379557051161 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 6.446 | 6.446 | 6.446 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 19000 -13596.738 -13596.738 -13678.537 -13678.537 316.57079 316.57079 31451.204 31451.204 2002.3323 2002.3323 20000 -13600.625 -13600.625 -13680.368 -13680.368 308.6132 308.6132 31450.971 31450.971 1320.1819 1320.1819 Loop time of 16.8469 on 1 procs for 1000 steps with 2000 atoms Performance: 5.129 ns/day, 4.680 hours/ns, 59.358 timesteps/s 50.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 16.555 | 16.555 | 16.555 | 0.0 | 98.27 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.071517 | 0.071517 | 0.071517 | 0.0 | 0.42 Output | 2.8849e-05 | 2.8849e-05 | 2.8849e-05 | 0.0 | 0.00 Modify | 0.20799 | 0.20799 | 0.20799 | 0.0 | 1.23 Other | | 0.01222 | | | 0.07 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5471 ave 5471 max 5471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 151286 ave 151286 max 151286 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 151286 Ave neighs/atom = 75.643 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 312.7346132487, Press = -4.45219468786411 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 6.446 | 6.446 | 6.446 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 20000 -13600.625 -13600.625 -13680.368 -13680.368 308.6132 308.6132 31450.971 31450.971 1320.1819 1320.1819 21000 -13597.416 -13597.416 -13677.447 -13677.447 309.72989 309.72989 31482.254 31482.254 -585.25675 -585.25675 Loop time of 14.8017 on 1 procs for 1000 steps with 2000 atoms Performance: 5.837 ns/day, 4.112 hours/ns, 67.560 timesteps/s 57.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 14.671 | 14.671 | 14.671 | 0.0 | 99.12 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.031478 | 0.031478 | 0.031478 | 0.0 | 0.21 Output | 2.8849e-05 | 2.8849e-05 | 2.8849e-05 | 0.0 | 0.00 Modify | 0.086872 | 0.086872 | 0.086872 | 0.0 | 0.59 Other | | 0.01225 | | | 0.08 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5471 ave 5471 max 5471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 151221 ave 151221 max 151221 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 151221 Ave neighs/atom = 75.6105 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 312.719782901625, Press = -7.47890142423851 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 6.446 | 6.446 | 6.446 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 21000 -13597.416 -13597.416 -13677.447 -13677.447 309.72989 309.72989 31482.254 31482.254 -585.25675 -585.25675 22000 -13599.459 -13599.459 -13680.544 -13680.544 313.80747 313.80747 31509.732 31509.732 -3655.1459 -3655.1459 Loop time of 15.7324 on 1 procs for 1000 steps with 2000 atoms Performance: 5.492 ns/day, 4.370 hours/ns, 63.563 timesteps/s 53.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 15.406 | 15.406 | 15.406 | 0.0 | 97.92 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.10733 | 0.10733 | 0.10733 | 0.0 | 0.68 Output | 2.1935e-05 | 2.1935e-05 | 2.1935e-05 | 0.0 | 0.00 Modify | 0.2071 | 0.2071 | 0.2071 | 0.0 | 1.32 Other | | 0.01213 | | | 0.08 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5471 ave 5471 max 5471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 150726 ave 150726 max 150726 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 150726 Ave neighs/atom = 75.363 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 312.589399104965, Press = -3.73819003137796 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 6.446 | 6.446 | 6.446 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 22000 -13599.459 -13599.459 -13680.544 -13680.544 313.80747 313.80747 31509.732 31509.732 -3655.1459 -3655.1459 23000 -13596.737 -13596.737 -13677.069 -13677.069 310.89202 310.89202 31477.448 31477.448 -366.02734 -366.02734 Loop time of 16.161 on 1 procs for 1000 steps with 2000 atoms Performance: 5.346 ns/day, 4.489 hours/ns, 61.877 timesteps/s 51.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 15.97 | 15.97 | 15.97 | 0.0 | 98.81 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.051897 | 0.051897 | 0.051897 | 0.0 | 0.32 Output | 2.7895e-05 | 2.7895e-05 | 2.7895e-05 | 0.0 | 0.00 Modify | 0.12739 | 0.12739 | 0.12739 | 0.0 | 0.79 Other | | 0.01221 | | | 0.08 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5471 ave 5471 max 5471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 150394 ave 150394 max 150394 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 150394 Ave neighs/atom = 75.197 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 312.583443327426, Press = 0.16574047941513 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 6.446 | 6.446 | 6.446 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 23000 -13596.737 -13596.737 -13677.069 -13677.069 310.89202 310.89202 31477.448 31477.448 -366.02734 -366.02734 24000 -13599.385 -13599.385 -13680.015 -13680.015 312.04859 312.04859 31480.596 31480.596 -1200.4319 -1200.4319 Loop time of 14.8365 on 1 procs for 1000 steps with 2000 atoms Performance: 5.823 ns/day, 4.121 hours/ns, 67.401 timesteps/s 56.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 14.586 | 14.586 | 14.586 | 0.0 | 98.31 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.051459 | 0.051459 | 0.051459 | 0.0 | 0.35 Output | 2.9087e-05 | 2.9087e-05 | 2.9087e-05 | 0.0 | 0.00 Modify | 0.18721 | 0.18721 | 0.18721 | 0.0 | 1.26 Other | | 0.01204 | | | 0.08 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5471 ave 5471 max 5471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 150869 ave 150869 max 150869 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 150869 Ave neighs/atom = 75.4345 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 312.50466199441, Press = -2.79792452796447 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 6.446 | 6.446 | 6.446 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 24000 -13599.385 -13599.385 -13680.015 -13680.015 312.04859 312.04859 31480.596 31480.596 -1200.4319 -1200.4319 25000 -13599.735 -13599.735 -13677.641 -13677.641 301.50586 301.50586 31481.981 31481.981 -733.50899 -733.50899 Loop time of 13.0255 on 1 procs for 1000 steps with 2000 atoms Performance: 6.633 ns/day, 3.618 hours/ns, 76.772 timesteps/s 64.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 12.895 | 12.895 | 12.895 | 0.0 | 99.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.031367 | 0.031367 | 0.031367 | 0.0 | 0.24 Output | 2.7895e-05 | 2.7895e-05 | 2.7895e-05 | 0.0 | 0.00 Modify | 0.087109 | 0.087109 | 0.087109 | 0.0 | 0.67 Other | | 0.0121 | | | 0.09 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5471 ave 5471 max 5471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 150810 ave 150810 max 150810 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 150810 Ave neighs/atom = 75.405 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 312.605060745027, Press = -5.11113231149119 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 6.446 | 6.446 | 6.446 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 25000 -13599.735 -13599.735 -13677.641 -13677.641 301.50586 301.50586 31481.981 31481.981 -733.50899 -733.50899 26000 -13596.175 -13596.175 -13675.842 -13675.842 308.31898 308.31898 31495.802 31495.802 -1491.4321 -1491.4321 Loop time of 15.7943 on 1 procs for 1000 steps with 2000 atoms Performance: 5.470 ns/day, 4.387 hours/ns, 63.314 timesteps/s 52.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 15.544 | 15.544 | 15.544 | 0.0 | 98.42 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.051242 | 0.051242 | 0.051242 | 0.0 | 0.32 Output | 2.8133e-05 | 2.8133e-05 | 2.8133e-05 | 0.0 | 0.00 Modify | 0.18657 | 0.18657 | 0.18657 | 0.0 | 1.18 Other | | 0.01213 | | | 0.08 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5471 ave 5471 max 5471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 150778 ave 150778 max 150778 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 150778 Ave neighs/atom = 75.389 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 312.715382541807, Press = -0.537071398459885 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 6.446 | 6.446 | 6.446 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 26000 -13596.175 -13596.175 -13675.842 -13675.842 308.31898 308.31898 31495.802 31495.802 -1491.4321 -1491.4321 27000 -13598.449 -13598.449 -13677.799 -13677.799 307.09079 307.09079 31431.295 31431.295 3848.8315 3848.8315 Loop time of 16.8755 on 1 procs for 1000 steps with 2000 atoms Performance: 5.120 ns/day, 4.688 hours/ns, 59.257 timesteps/s 49.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 16.625 | 16.625 | 16.625 | 0.0 | 98.52 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.051491 | 0.051491 | 0.051491 | 0.0 | 0.31 Output | 2.9087e-05 | 2.9087e-05 | 2.9087e-05 | 0.0 | 0.00 Modify | 0.16676 | 0.16676 | 0.16676 | 0.0 | 0.99 Other | | 0.03213 | | | 0.19 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5471 ave 5471 max 5471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 150561 ave 150561 max 150561 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 150561 Ave neighs/atom = 75.2805 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 312.749999531483, Press = -0.234993460441392 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 6.446 | 6.446 | 6.446 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 27000 -13598.449 -13598.449 -13677.799 -13677.799 307.09079 307.09079 31431.295 31431.295 3848.8315 3848.8315 28000 -13594.12 -13594.12 -13676.753 -13676.753 319.79711 319.79711 31461.507 31461.507 1295.1193 1295.1193 Loop time of 16.0172 on 1 procs for 1000 steps with 2000 atoms Performance: 5.394 ns/day, 4.449 hours/ns, 62.433 timesteps/s 52.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 15.785 | 15.785 | 15.785 | 0.0 | 98.55 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.051692 | 0.051692 | 0.051692 | 0.0 | 0.32 Output | 2.8133e-05 | 2.8133e-05 | 2.8133e-05 | 0.0 | 0.00 Modify | 0.14779 | 0.14779 | 0.14779 | 0.0 | 0.92 Other | | 0.03223 | | | 0.20 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5471 ave 5471 max 5471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 151473 ave 151473 max 151473 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 151473 Ave neighs/atom = 75.7365 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 312.840268751486, Press = -3.01805403068228 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 6.446 | 6.446 | 6.446 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 28000 -13594.12 -13594.12 -13676.753 -13676.753 319.79711 319.79711 31461.507 31461.507 1295.1193 1295.1193 29000 -13600.182 -13600.182 -13678.411 -13678.411 302.75741 302.75741 31474.888 31474.888 -322.50819 -322.50819 Loop time of 13.4162 on 1 procs for 1000 steps with 2000 atoms Performance: 6.440 ns/day, 3.727 hours/ns, 74.537 timesteps/s 62.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 13.226 | 13.226 | 13.226 | 0.0 | 98.59 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.051336 | 0.051336 | 0.051336 | 0.0 | 0.38 Output | 2.7895e-05 | 2.7895e-05 | 2.7895e-05 | 0.0 | 0.00 Modify | 0.10631 | 0.10631 | 0.10631 | 0.0 | 0.79 Other | | 0.03203 | | | 0.24 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5471 ave 5471 max 5471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 150912 ave 150912 max 150912 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 150912 Ave neighs/atom = 75.456 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 312.885990909812, Press = -0.271327962525688 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 6.446 | 6.446 | 6.446 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 29000 -13600.182 -13600.182 -13678.411 -13678.411 302.75741 302.75741 31474.888 31474.888 -322.50819 -322.50819 30000 -13595.015 -13595.015 -13678.718 -13678.718 323.93573 323.93573 31458.93 31458.93 1285.4077 1285.4077 Loop time of 14.8543 on 1 procs for 1000 steps with 2000 atoms Performance: 5.817 ns/day, 4.126 hours/ns, 67.321 timesteps/s 55.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 14.57 | 14.57 | 14.57 | 0.0 | 98.09 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.050982 | 0.050982 | 0.050982 | 0.0 | 0.34 Output | 2.7895e-05 | 2.7895e-05 | 2.7895e-05 | 0.0 | 0.00 Modify | 0.16672 | 0.16672 | 0.16672 | 0.0 | 1.12 Other | | 0.06643 | | | 0.45 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5471 ave 5471 max 5471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 150935 ave 150935 max 150935 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 150935 Ave neighs/atom = 75.4675 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 312.886788377225, Press = -0.263593768934812 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 6.446 | 6.446 | 6.446 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 30000 -13595.015 -13595.015 -13678.718 -13678.718 323.93573 323.93573 31458.93 31458.93 1285.4077 1285.4077 31000 -13599.941 -13599.941 -13681.156 -13681.156 314.31238 314.31238 31443.777 31443.777 1844.2536 1844.2536 Loop time of 13.1065 on 1 procs for 1000 steps with 2000 atoms Performance: 6.592 ns/day, 3.641 hours/ns, 76.298 timesteps/s 62.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 12.937 | 12.937 | 12.937 | 0.0 | 98.70 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.031027 | 0.031027 | 0.031027 | 0.0 | 0.24 Output | 2.7895e-05 | 2.7895e-05 | 2.7895e-05 | 0.0 | 0.00 Modify | 0.10679 | 0.10679 | 0.10679 | 0.0 | 0.81 Other | | 0.03209 | | | 0.24 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5471 ave 5471 max 5471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 151093 ave 151093 max 151093 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 151093 Ave neighs/atom = 75.5465 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 312.959869614283, Press = -1.9823791794831 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 6.446 | 6.446 | 6.446 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 31000 -13599.941 -13599.941 -13681.156 -13681.156 314.31238 314.31238 31443.777 31443.777 1844.2536 1844.2536 32000 -13601.811 -13601.811 -13682.241 -13682.241 311.27333 311.27333 31470.343 31470.343 -719.13465 -719.13465 Loop time of 13.9441 on 1 procs for 1000 steps with 2000 atoms Performance: 6.196 ns/day, 3.873 hours/ns, 71.715 timesteps/s 59.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 13.755 | 13.755 | 13.755 | 0.0 | 98.64 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.051163 | 0.051163 | 0.051163 | 0.0 | 0.37 Output | 2.9087e-05 | 2.9087e-05 | 2.9087e-05 | 0.0 | 0.00 Modify | 0.12613 | 0.12613 | 0.12613 | 0.0 | 0.90 Other | | 0.012 | | | 0.09 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5471 ave 5471 max 5471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 151295 ave 151295 max 151295 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 151295 Ave neighs/atom = 75.6475 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 312.962264758915, Press = -0.863889777237263 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 6.446 | 6.446 | 6.446 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 32000 -13601.811 -13601.811 -13682.241 -13682.241 311.27333 311.27333 31470.343 31470.343 -719.13465 -719.13465 33000 -13598.567 -13598.567 -13681.259 -13681.259 320.02824 320.02824 31477.738 31477.738 -1241.8898 -1241.8898 Loop time of 14.7054 on 1 procs for 1000 steps with 2000 atoms Performance: 5.875 ns/day, 4.085 hours/ns, 68.002 timesteps/s 56.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 14.496 | 14.496 | 14.496 | 0.0 | 98.58 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.051008 | 0.051008 | 0.051008 | 0.0 | 0.35 Output | 2.7895e-05 | 2.7895e-05 | 2.7895e-05 | 0.0 | 0.00 Modify | 0.12618 | 0.12618 | 0.12618 | 0.0 | 0.86 Other | | 0.03207 | | | 0.22 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5471 ave 5471 max 5471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 150979 ave 150979 max 150979 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 150979 Ave neighs/atom = 75.4895 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 312.847802189976, Press = -2.15098891327284 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 6.446 | 6.446 | 6.446 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 33000 -13598.567 -13598.567 -13681.259 -13681.259 320.02824 320.02824 31477.738 31477.738 -1241.8898 -1241.8898 34000 -13598.133 -13598.133 -13679.494 -13679.494 314.87895 314.87895 31484.349 31484.349 -1544.5081 -1544.5081 Loop time of 12.4563 on 1 procs for 1000 steps with 2000 atoms Performance: 6.936 ns/day, 3.460 hours/ns, 80.281 timesteps/s 67.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 12.266 | 12.266 | 12.266 | 0.0 | 98.47 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.031069 | 0.031069 | 0.031069 | 0.0 | 0.25 Output | 2.7895e-05 | 2.7895e-05 | 2.7895e-05 | 0.0 | 0.00 Modify | 0.12685 | 0.12685 | 0.12685 | 0.0 | 1.02 Other | | 0.03213 | | | 0.26 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5471 ave 5471 max 5471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 150832 ave 150832 max 150832 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 150832 Ave neighs/atom = 75.416 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 312.894446358098, Press = -3.56607906142546 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 6.446 | 6.446 | 6.446 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 34000 -13598.133 -13598.133 -13679.494 -13679.494 314.87895 314.87895 31484.349 31484.349 -1544.5081 -1544.5081 35000 -13596.006 -13596.006 -13679.732 -13679.732 324.02966 324.02966 31492.116 31492.116 -1886.9822 -1886.9822 Loop time of 12.713 on 1 procs for 1000 steps with 2000 atoms Performance: 6.796 ns/day, 3.531 hours/ns, 78.660 timesteps/s 65.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 12.523 | 12.523 | 12.523 | 0.0 | 98.50 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.051291 | 0.051291 | 0.051291 | 0.0 | 0.40 Output | 2.7895e-05 | 2.7895e-05 | 2.7895e-05 | 0.0 | 0.00 Modify | 0.12684 | 0.12684 | 0.12684 | 0.0 | 1.00 Other | | 0.01194 | | | 0.09 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5471 ave 5471 max 5471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 150676 ave 150676 max 150676 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 150676 Ave neighs/atom = 75.338 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 312.902539145793, Press = -2.82154111572448 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 6.446 | 6.446 | 6.446 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 35000 -13596.006 -13596.006 -13679.732 -13679.732 324.02966 324.02966 31492.116 31492.116 -1886.9822 -1886.9822 36000 -13599.465 -13599.465 -13679.478 -13679.478 309.66121 309.66121 31489.911 31489.911 -1799.0767 -1799.0767 Loop time of 12.2141 on 1 procs for 1000 steps with 2000 atoms Performance: 7.074 ns/day, 3.393 hours/ns, 81.873 timesteps/s 67.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 12.004 | 12.004 | 12.004 | 0.0 | 98.28 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.031046 | 0.031046 | 0.031046 | 0.0 | 0.25 Output | 2.7895e-05 | 2.7895e-05 | 2.7895e-05 | 0.0 | 0.00 Modify | 0.12697 | 0.12697 | 0.12697 | 0.0 | 1.04 Other | | 0.05216 | | | 0.43 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5471 ave 5471 max 5471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 150648 ave 150648 max 150648 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 150648 Ave neighs/atom = 75.324 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 313.026563009273, Press = -1.19612803561041 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 6.446 | 6.446 | 6.446 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 36000 -13599.465 -13599.465 -13679.478 -13679.478 309.66121 309.66121 31489.911 31489.911 -1799.0767 -1799.0767 37000 -13594.95 -13594.95 -13678.498 -13678.498 323.34047 323.34047 31505.517 31505.517 -2810.1927 -2810.1927 Loop time of 13.279 on 1 procs for 1000 steps with 2000 atoms Performance: 6.507 ns/day, 3.689 hours/ns, 75.307 timesteps/s 62.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 13.09 | 13.09 | 13.09 | 0.0 | 98.58 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.051097 | 0.051097 | 0.051097 | 0.0 | 0.38 Output | 2.6941e-05 | 2.6941e-05 | 2.6941e-05 | 0.0 | 0.00 Modify | 0.12593 | 0.12593 | 0.12593 | 0.0 | 0.95 Other | | 0.0119 | | | 0.09 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5471 ave 5471 max 5471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 150652 ave 150652 max 150652 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 150652 Ave neighs/atom = 75.326 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 313.054102923909, Press = -1.02983860910591 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 6.446 | 6.446 | 6.446 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 37000 -13594.95 -13594.95 -13678.498 -13678.498 323.34047 323.34047 31505.517 31505.517 -2810.1927 -2810.1927 38000 -13599.59 -13599.59 -13678.708 -13678.708 306.1937 306.1937 31482.926 31482.926 -930.98243 -930.98243 Loop time of 11.7181 on 1 procs for 1000 steps with 2000 atoms Performance: 7.373 ns/day, 3.255 hours/ns, 85.338 timesteps/s 70.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 11.528 | 11.528 | 11.528 | 0.0 | 98.38 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.051046 | 0.051046 | 0.051046 | 0.0 | 0.44 Output | 8.5831e-05 | 8.5831e-05 | 8.5831e-05 | 0.0 | 0.00 Modify | 0.10645 | 0.10645 | 0.10645 | 0.0 | 0.91 Other | | 0.03229 | | | 0.28 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5471 ave 5471 max 5471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 150413 ave 150413 max 150413 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 150413 Ave neighs/atom = 75.2065 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 313.07636593698, Press = -1.38786251814106 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 6.446 | 6.446 | 6.446 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 38000 -13599.59 -13599.59 -13678.708 -13678.708 306.1937 306.1937 31482.926 31482.926 -930.98243 -930.98243 39000 -13596.539 -13596.539 -13679.119 -13679.119 319.59527 319.59527 31478.245 31478.245 -542.28864 -542.28864 Loop time of 13.8427 on 1 procs for 1000 steps with 2000 atoms Performance: 6.242 ns/day, 3.845 hours/ns, 72.240 timesteps/s 58.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 13.634 | 13.634 | 13.634 | 0.0 | 98.49 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.070907 | 0.070907 | 0.070907 | 0.0 | 0.51 Output | 2.8133e-05 | 2.8133e-05 | 2.8133e-05 | 0.0 | 0.00 Modify | 0.1258 | 0.1258 | 0.1258 | 0.0 | 0.91 Other | | 0.01181 | | | 0.09 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5471 ave 5471 max 5471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 150807 ave 150807 max 150807 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 150807 Ave neighs/atom = 75.4035 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 313.028018665546, Press = -0.331574358301231 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 6.446 | 6.446 | 6.446 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 39000 -13596.539 -13596.539 -13679.119 -13679.119 319.59527 319.59527 31478.245 31478.245 -542.28864 -542.28864 40000 -13601.486 -13601.486 -13681.656 -13681.656 310.26764 310.26764 31454.246 31454.246 1039.5003 1039.5003 Loop time of 13.0312 on 1 procs for 1000 steps with 2000 atoms Performance: 6.630 ns/day, 3.620 hours/ns, 76.739 timesteps/s 62.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 12.742 | 12.742 | 12.742 | 0.0 | 97.78 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.030669 | 0.030669 | 0.030669 | 0.0 | 0.24 Output | 2.8849e-05 | 2.8849e-05 | 2.8849e-05 | 0.0 | 0.00 Modify | 0.24606 | 0.24606 | 0.24606 | 0.0 | 1.89 Other | | 0.01203 | | | 0.09 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5471 ave 5471 max 5471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 150836 ave 150836 max 150836 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 150836 Ave neighs/atom = 75.418 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 312.960385364212, Press = -1.70506502154588 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 6.446 | 6.446 | 6.446 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 40000 -13601.486 -13601.486 -13681.656 -13681.656 310.26764 310.26764 31454.246 31454.246 1039.5003 1039.5003 41000 -13596.019 -13596.019 -13676.518 -13676.518 311.53977 311.53977 31452.975 31452.975 1927.1938 1927.1938 Loop time of 14.2069 on 1 procs for 1000 steps with 2000 atoms Performance: 6.082 ns/day, 3.946 hours/ns, 70.388 timesteps/s 58.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 13.958 | 13.958 | 13.958 | 0.0 | 98.24 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.11112 | 0.11112 | 0.11112 | 0.0 | 0.78 Output | 2.7895e-05 | 2.7895e-05 | 2.7895e-05 | 0.0 | 0.00 Modify | 0.1261 | 0.1261 | 0.1261 | 0.0 | 0.89 Other | | 0.01214 | | | 0.09 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5471 ave 5471 max 5471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 151165 ave 151165 max 151165 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 151165 Ave neighs/atom = 75.5825 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 312.909578854278, Press = -1.21437589726719 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 6.446 | 6.446 | 6.446 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 41000 -13596.019 -13596.019 -13676.518 -13676.518 311.53977 311.53977 31452.975 31452.975 1927.1938 1927.1938 42000 -13597.843 -13597.843 -13677.828 -13677.828 309.54711 309.54711 31458.585 31458.585 1104.8087 1104.8087 Loop time of 11.8656 on 1 procs for 1000 steps with 2000 atoms Performance: 7.282 ns/day, 3.296 hours/ns, 84.277 timesteps/s 69.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 11.637 | 11.637 | 11.637 | 0.0 | 98.08 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.050627 | 0.050627 | 0.050627 | 0.0 | 0.43 Output | 4.7207e-05 | 4.7207e-05 | 4.7207e-05 | 0.0 | 0.00 Modify | 0.14552 | 0.14552 | 0.14552 | 0.0 | 1.23 Other | | 0.03198 | | | 0.27 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5471 ave 5471 max 5471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 151197 ave 151197 max 151197 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 151197 Ave neighs/atom = 75.5985 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 312.836686350937, Press = -1.46721634631575 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 6.446 | 6.446 | 6.446 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 42000 -13597.843 -13597.843 -13677.828 -13677.828 309.54711 309.54711 31458.585 31458.585 1104.8087 1104.8087 43000 -13595.49 -13595.49 -13677.934 -13677.934 319.06598 319.06598 31478.947 31478.947 -460.96126 -460.96126 Loop time of 12.5737 on 1 procs for 1000 steps with 2000 atoms Performance: 6.872 ns/day, 3.493 hours/ns, 79.531 timesteps/s 65.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 12.405 | 12.405 | 12.405 | 0.0 | 98.66 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.031568 | 0.031568 | 0.031568 | 0.0 | 0.25 Output | 4.5061e-05 | 4.5061e-05 | 4.5061e-05 | 0.0 | 0.00 Modify | 0.10524 | 0.10524 | 0.10524 | 0.0 | 0.84 Other | | 0.03203 | | | 0.25 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5471 ave 5471 max 5471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 151099 ave 151099 max 151099 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 151099 Ave neighs/atom = 75.5495 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 312.824244273842, Press = -1.18545563206125 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 6.446 | 6.446 | 6.446 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 43000 -13595.49 -13595.49 -13677.934 -13677.934 319.06598 319.06598 31478.947 31478.947 -460.96126 -460.96126 44000 -13598.372 -13598.372 -13678.881 -13678.881 311.57834 311.57834 31482.936 31482.936 -1177.5516 -1177.5516 Loop time of 11.8126 on 1 procs for 1000 steps with 2000 atoms Performance: 7.314 ns/day, 3.281 hours/ns, 84.655 timesteps/s 70.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 11.603 | 11.603 | 11.603 | 0.0 | 98.22 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.051484 | 0.051484 | 0.051484 | 0.0 | 0.44 Output | 4.2915e-05 | 4.2915e-05 | 4.2915e-05 | 0.0 | 0.00 Modify | 0.14657 | 0.14657 | 0.14657 | 0.0 | 1.24 Other | | 0.01188 | | | 0.10 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5471 ave 5471 max 5471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 150865 ave 150865 max 150865 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 150865 Ave neighs/atom = 75.4325 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 312.860339399819, Press = -2.46944055049278 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 6.446 | 6.446 | 6.446 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 44000 -13598.372 -13598.372 -13678.881 -13678.881 311.57834 311.57834 31482.936 31482.936 -1177.5516 -1177.5516 45000 -13598.184 -13598.184 -13678.894 -13678.894 312.35579 312.35579 31503.891 31503.891 -2984.4838 -2984.4838 Loop time of 12.7856 on 1 procs for 1000 steps with 2000 atoms Performance: 6.758 ns/day, 3.552 hours/ns, 78.213 timesteps/s 64.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 12.546 | 12.546 | 12.546 | 0.0 | 98.13 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.031095 | 0.031095 | 0.031095 | 0.0 | 0.24 Output | 2.8849e-05 | 2.8849e-05 | 2.8849e-05 | 0.0 | 0.00 Modify | 0.17633 | 0.17633 | 0.17633 | 0.0 | 1.38 Other | | 0.03209 | | | 0.25 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5471 ave 5471 max 5471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 150802 ave 150802 max 150802 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 150802 Ave neighs/atom = 75.401 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 312.953671663309, Press = -1.56307178959677 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 6.446 | 6.446 | 6.446 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 45000 -13598.184 -13598.184 -13678.894 -13678.894 312.35579 312.35579 31503.891 31503.891 -2984.4838 -2984.4838 46000 -13595.837 -13595.837 -13678.585 -13678.585 320.24185 320.24185 31493.909 31493.909 -1902.9008 -1902.9008 Loop time of 11.8121 on 1 procs for 1000 steps with 2000 atoms Performance: 7.315 ns/day, 3.281 hours/ns, 84.659 timesteps/s 69.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 11.583 | 11.583 | 11.583 | 0.0 | 98.06 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.051011 | 0.051011 | 0.051011 | 0.0 | 0.43 Output | 2.6941e-05 | 2.6941e-05 | 2.6941e-05 | 0.0 | 0.00 Modify | 0.14567 | 0.14567 | 0.14567 | 0.0 | 1.23 Other | | 0.03193 | | | 0.27 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5471 ave 5471 max 5471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 150497 ave 150497 max 150497 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 150497 Ave neighs/atom = 75.2485 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" jump SELF break # Write final averaged volume to file if temperature and volume have converged; otherwise wirte a # flag to indicate non-convergence. variable myStep equal step if "${myStep} < 2000000" then "print '${V}' file output/vol_T313.15.out" else "print 'not_converged' file output/vol_T313.15.out" print '${V}' file output/vol_T313.15.out 31470.5600022315 print "LAMMPS calculation completed" LAMMPS calculation completed quit 0