# 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 ${neigh_skin} bin neighbor 2 bin # create a supercell with cubic lattice (fcc, bcc, sc, or diamond) # using 10*10*10 conventional (orthogonal) unit cells variable latticeconst_converted equal 5.430949777364731*${_u_distance} variable latticeconst_converted equal 5.430949777364731*1 lattice diamond ${latticeconst_converted} lattice diamond 5.43094977736473 Lattice spacing in x,y,z = 5.43095 5.43095 5.43095 region simbox block 0 10 0 10 0 10 units lattice create_box 1 simbox Created orthogonal box = (0 0 0) to (54.3095 54.3095 54.3095) 1 by 1 by 1 MPI processor grid create_atoms 1 box Created 8000 atoms create_atoms CPU = 0.010828 secs variable mass_converted equal 28.0855*${_u_mass} variable mass_converted equal 28.0855*1 # specify which KIM Model to use pair_style kim SW_StillingerWeber_1985_Si__MO_405512056662_005 pair_coeff * * Si mass 1 ${mass_converted} mass 1 28.0855 # initial volume variable v equal vol # assign formula variable V0 equal ${v} # evaluate initial value variable V0 equal 160187.033967556 variable V0_metal equal ${V0}/(${_u_distance}*${_u_distance}*${_u_distance}) variable V0_metal equal 160187.033967556/(${_u_distance}*${_u_distance}*${_u_distance}) variable V0_metal equal 160187.033967556/(1*${_u_distance}*${_u_distance}) variable V0_metal equal 160187.033967556/(1*1*${_u_distance}) variable V0_metal equal 160187.033967556/(1*1*1) variable V0_metal_times1000 equal ${V0_metal}*1000 variable V0_metal_times1000 equal 160187.033967556*1000 print "Initial system volume: ${V0_metal} Angstroms^3" Initial system volume: 160187.033967556 Angstroms^3 # set the time step to 0.001 picoseconds variable timestep_converted equal 0.001*${_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 = 5.77118 ghost atom cutoff = 5.77118 binsize = 2.88559, bins = 19 19 19 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 5.77118 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Per MPI rank memory allocation (min/avg/max) = 4.309 | 4.309 | 4.309 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 0 -34367.418 -34367.418 -34691.2 -34691.2 313.15 313.15 160187.03 160187.03 2158.9601 2158.9601 1000 -34015.854 -34015.854 -34352.098 -34352.098 325.20342 325.20342 160665.79 160665.79 927.32709 927.32709 Loop time of 91.0751 on 1 procs for 1000 steps with 8000 atoms Performance: 0.949 ns/day, 25.299 hours/ns, 10.980 timesteps/s 41.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 90.09 | 90.09 | 90.09 | 0.0 | 98.92 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.15326 | 0.15326 | 0.15326 | 0.0 | 0.17 Output | 5.1022e-05 | 5.1022e-05 | 5.1022e-05 | 0.0 | 0.00 Modify | 0.73695 | 0.73695 | 0.73695 | 0.0 | 0.81 Other | | 0.0949 | | | 0.10 Nlocal: 8000 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6725 ave 6725 max 6725 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: 272000 ave 272000 max 272000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 272000 Ave neighs/atom = 34 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 = ${P}" flag: Temp = 0, Press = 0 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.311 | 4.311 | 4.311 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 1000 -34015.854 -34015.854 -34352.098 -34352.098 325.20342 325.20342 160665.79 160665.79 927.32709 927.32709 2000 -34049.823 -34049.823 -34358.716 -34358.716 298.75017 298.75017 160711.22 160711.22 380.14474 380.14474 Loop time of 99.4335 on 1 procs for 1000 steps with 8000 atoms Performance: 0.869 ns/day, 27.620 hours/ns, 10.057 timesteps/s 42.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 98.334 | 98.334 | 98.334 | 0.0 | 98.89 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.17381 | 0.17381 | 0.17381 | 0.0 | 0.17 Output | 5.6028e-05 | 5.6028e-05 | 5.6028e-05 | 0.0 | 0.00 Modify | 0.82859 | 0.82859 | 0.82859 | 0.0 | 0.83 Other | | 0.09677 | | | 0.10 Nlocal: 8000 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6725 ave 6725 max 6725 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 275378 ave 275378 max 275378 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 275378 Ave neighs/atom = 34.4222 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 0, Press = 0 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.311 | 4.311 | 4.311 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 2000 -34049.823 -34049.823 -34358.716 -34358.716 298.75017 298.75017 160711.22 160711.22 380.14474 380.14474 3000 -34036.766 -34036.766 -34361.412 -34361.412 313.98623 313.98623 160755.05 160755.05 92.351044 92.351044 Loop time of 100.018 on 1 procs for 1000 steps with 8000 atoms Performance: 0.864 ns/day, 27.783 hours/ns, 9.998 timesteps/s 42.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 99.147 | 99.147 | 99.147 | 0.0 | 99.13 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.17396 | 0.17396 | 0.17396 | 0.0 | 0.17 Output | 5.4121e-05 | 5.4121e-05 | 5.4121e-05 | 0.0 | 0.00 Modify | 0.62075 | 0.62075 | 0.62075 | 0.0 | 0.62 Other | | 0.07676 | | | 0.08 Nlocal: 8000 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6725 ave 6725 max 6725 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 275028 ave 275028 max 275028 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 275028 Ave neighs/atom = 34.3785 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 0, Press = 0 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.311 | 4.311 | 4.311 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 3000 -34036.766 -34036.766 -34361.412 -34361.412 313.98623 313.98623 160755.05 160755.05 92.351044 92.351044 4000 -34039.326 -34039.326 -34363.101 -34363.101 313.1424 313.1424 160769.77 160769.77 46.813852 46.813852 Loop time of 98.9694 on 1 procs for 1000 steps with 8000 atoms Performance: 0.873 ns/day, 27.492 hours/ns, 10.104 timesteps/s 42.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 97.969 | 97.969 | 97.969 | 0.0 | 98.99 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.13359 | 0.13359 | 0.13359 | 0.0 | 0.13 Output | 4.0054e-05 | 4.0054e-05 | 4.0054e-05 | 0.0 | 0.00 Modify | 0.66007 | 0.66007 | 0.66007 | 0.0 | 0.67 Other | | 0.2069 | | | 0.21 Nlocal: 8000 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6725 ave 6725 max 6725 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 274992 ave 274992 max 274992 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 274992 Ave neighs/atom = 34.374 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 0, Press = 0 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.311 | 4.311 | 4.311 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 4000 -34039.326 -34039.326 -34363.101 -34363.101 313.1424 313.1424 160769.77 160769.77 46.813852 46.813852 5000 -34040.994 -34040.994 -34361.993 -34361.993 310.45866 310.45866 160753.49 160753.49 139.79407 139.79407 Loop time of 98.9425 on 1 procs for 1000 steps with 8000 atoms Performance: 0.873 ns/day, 27.484 hours/ns, 10.107 timesteps/s 42.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 98.022 | 98.022 | 98.022 | 0.0 | 99.07 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.114 | 0.114 | 0.114 | 0.0 | 0.12 Output | 3.5048e-05 | 3.5048e-05 | 3.5048e-05 | 0.0 | 0.00 Modify | 0.69992 | 0.69992 | 0.69992 | 0.0 | 0.71 Other | | 0.1066 | | | 0.11 Nlocal: 8000 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6725 ave 6725 max 6725 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 275104 ave 275104 max 275104 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 275104 Ave neighs/atom = 34.388 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 314.419420836756, Press = -706.706007862069 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.311 | 4.311 | 4.311 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 5000 -34040.994 -34040.994 -34361.993 -34361.993 310.45866 310.45866 160753.49 160753.49 139.79407 139.79407 6000 -34035.24 -34035.24 -34372.769 -34372.769 326.44502 326.44502 160790.14 160790.14 -14.165634 -14.165634 Loop time of 96.062 on 1 procs for 1000 steps with 8000 atoms Performance: 0.899 ns/day, 26.684 hours/ns, 10.410 timesteps/s 43.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 95.073 | 95.073 | 95.073 | 0.0 | 98.97 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.094593 | 0.094593 | 0.094593 | 0.0 | 0.10 Output | 3.6001e-05 | 3.6001e-05 | 3.6001e-05 | 0.0 | 0.00 Modify | 0.8175 | 0.8175 | 0.8175 | 0.0 | 0.85 Other | | 0.0773 | | | 0.08 Nlocal: 8000 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6725 ave 6725 max 6725 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 275106 ave 275106 max 275106 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 275106 Ave neighs/atom = 34.3882 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 312.729056092604, Press = -46.5034258677409 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.311 | 4.311 | 4.311 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 6000 -34035.24 -34035.24 -34372.769 -34372.769 326.44502 326.44502 160790.14 160790.14 -14.165634 -14.165634 7000 -34045.492 -34045.492 -34374.966 -34374.966 318.65513 318.65513 160738.87 160738.87 284.39846 284.39846 Loop time of 96.4044 on 1 procs for 1000 steps with 8000 atoms Performance: 0.896 ns/day, 26.779 hours/ns, 10.373 timesteps/s 43.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 95.549 | 95.549 | 95.549 | 0.0 | 99.11 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.14343 | 0.14343 | 0.14343 | 0.0 | 0.15 Output | 3.5048e-05 | 3.5048e-05 | 3.5048e-05 | 0.0 | 0.00 Modify | 0.6358 | 0.6358 | 0.6358 | 0.0 | 0.66 Other | | 0.07655 | | | 0.08 Nlocal: 8000 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6725 ave 6725 max 6725 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 274632 ave 274632 max 274632 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 274632 Ave neighs/atom = 34.329 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 313.062844791046, Press = -17.7881380317051 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.311 | 4.311 | 4.311 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 7000 -34045.492 -34045.492 -34374.966 -34374.966 318.65513 318.65513 160738.87 160738.87 284.39846 284.39846 8000 -34037.234 -34037.234 -34360.471 -34360.471 312.62275 312.62275 160733.02 160733.02 301.68085 301.68085 Loop time of 98.341 on 1 procs for 1000 steps with 8000 atoms Performance: 0.879 ns/day, 27.317 hours/ns, 10.169 timesteps/s 42.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 97.393 | 97.393 | 97.393 | 0.0 | 99.04 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.13354 | 0.13354 | 0.13354 | 0.0 | 0.14 Output | 4.1962e-05 | 4.1962e-05 | 4.1962e-05 | 0.0 | 0.00 Modify | 0.6374 | 0.6374 | 0.6374 | 0.0 | 0.65 Other | | 0.177 | | | 0.18 Nlocal: 8000 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6725 ave 6725 max 6725 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 274732 ave 274732 max 274732 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 274732 Ave neighs/atom = 34.3415 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 313.111221329266, Press = -12.1635798760993 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.311 | 4.311 | 4.311 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 8000 -34037.234 -34037.234 -34360.471 -34360.471 312.62275 312.62275 160733.02 160733.02 301.68085 301.68085 9000 -34042.745 -34042.745 -34368.728 -34368.728 315.27796 315.27796 160720.26 160720.26 365.47985 365.47985 Loop time of 92.1367 on 1 procs for 1000 steps with 8000 atoms Performance: 0.938 ns/day, 25.594 hours/ns, 10.853 timesteps/s 45.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 91.259 | 91.259 | 91.259 | 0.0 | 99.05 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.15151 | 0.15151 | 0.15151 | 0.0 | 0.16 Output | 3.6001e-05 | 3.6001e-05 | 3.6001e-05 | 0.0 | 0.00 Modify | 0.6382 | 0.6382 | 0.6382 | 0.0 | 0.69 Other | | 0.08751 | | | 0.09 Nlocal: 8000 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6725 ave 6725 max 6725 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 275170 ave 275170 max 275170 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 275170 Ave neighs/atom = 34.3963 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 313.066749229269, Press = -11.2744819763264 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.311 | 4.311 | 4.311 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 9000 -34042.745 -34042.745 -34368.728 -34368.728 315.27796 315.27796 160720.26 160720.26 365.47985 365.47985 10000 -34037.415 -34037.415 -34370.514 -34370.514 322.16129 322.16129 160748.64 160748.64 229.42193 229.42193 Loop time of 78.8313 on 1 procs for 1000 steps with 8000 atoms Performance: 1.096 ns/day, 21.898 hours/ns, 12.685 timesteps/s 53.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 78.052 | 78.052 | 78.052 | 0.0 | 99.01 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.094851 | 0.094851 | 0.094851 | 0.0 | 0.12 Output | 5.9128e-05 | 5.9128e-05 | 5.9128e-05 | 0.0 | 0.00 Modify | 0.64793 | 0.64793 | 0.64793 | 0.0 | 0.82 Other | | 0.03682 | | | 0.05 Nlocal: 8000 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6725 ave 6725 max 6725 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 275044 ave 275044 max 275044 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 275044 Ave neighs/atom = 34.3805 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 313.126976183184, Press = -9.26346866489591 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.311 | 4.311 | 4.311 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 10000 -34037.415 -34037.415 -34370.514 -34370.514 322.16129 322.16129 160748.64 160748.64 229.42193 229.42193 11000 -34037.246 -34037.246 -34356.668 -34356.668 308.93261 308.93261 160773.82 160773.82 90.296473 90.296473 Loop time of 68.3139 on 1 procs for 1000 steps with 8000 atoms Performance: 1.265 ns/day, 18.976 hours/ns, 14.638 timesteps/s 61.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 67.601 | 67.601 | 67.601 | 0.0 | 98.96 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.094249 | 0.094249 | 0.094249 | 0.0 | 0.14 Output | 4.4107e-05 | 4.4107e-05 | 4.4107e-05 | 0.0 | 0.00 Modify | 0.56111 | 0.56111 | 0.56111 | 0.0 | 0.82 Other | | 0.05736 | | | 0.08 Nlocal: 8000 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6725 ave 6725 max 6725 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 274892 ave 274892 max 274892 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 274892 Ave neighs/atom = 34.3615 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 313.008737599612, Press = -10.8578926674861 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.311 | 4.311 | 4.311 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 11000 -34037.246 -34037.246 -34356.668 -34356.668 308.93261 308.93261 160773.82 160773.82 90.296473 90.296473 12000 -34040.987 -34040.987 -34363.879 -34363.879 312.28859 312.28859 160790.68 160790.68 -104.61773 -104.61773 Loop time of 71.5617 on 1 procs for 1000 steps with 8000 atoms Performance: 1.207 ns/day, 19.878 hours/ns, 13.974 timesteps/s 58.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 70.767 | 70.767 | 70.767 | 0.0 | 98.89 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.11532 | 0.11532 | 0.11532 | 0.0 | 0.16 Output | 4.2915e-05 | 4.2915e-05 | 4.2915e-05 | 0.0 | 0.00 Modify | 0.64159 | 0.64159 | 0.64159 | 0.0 | 0.90 Other | | 0.03805 | | | 0.05 Nlocal: 8000 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6725 ave 6725 max 6725 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 275346 ave 275346 max 275346 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 275346 Ave neighs/atom = 34.4183 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 313.226913130359, Press = -8.18518915591675 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.311 | 4.311 | 4.311 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 12000 -34040.987 -34040.987 -34363.879 -34363.879 312.28859 312.28859 160790.68 160790.68 -104.61773 -104.61773 13000 -34038.284 -34038.284 -34362.638 -34362.638 313.7036 313.7036 160834.94 160834.94 -406.917 -406.917 Loop time of 69.1089 on 1 procs for 1000 steps with 8000 atoms Performance: 1.250 ns/day, 19.197 hours/ns, 14.470 timesteps/s 60.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 68.278 | 68.278 | 68.278 | 0.0 | 98.80 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.11659 | 0.11659 | 0.11659 | 0.0 | 0.17 Output | 4.3154e-05 | 4.3154e-05 | 4.3154e-05 | 0.0 | 0.00 Modify | 0.65528 | 0.65528 | 0.65528 | 0.0 | 0.95 Other | | 0.05889 | | | 0.09 Nlocal: 8000 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6725 ave 6725 max 6725 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 274958 ave 274958 max 274958 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 274958 Ave neighs/atom = 34.3698 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 313.20629729859, Press = -6.0345560068027 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.311 | 4.311 | 4.311 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 13000 -34038.284 -34038.284 -34362.638 -34362.638 313.7036 313.7036 160834.94 160834.94 -406.917 -406.917 14000 -34033.206 -34033.206 -34353.442 -34353.442 309.72034 309.72034 160772.51 160772.51 47.516798 47.516798 Loop time of 73.7319 on 1 procs for 1000 steps with 8000 atoms Performance: 1.172 ns/day, 20.481 hours/ns, 13.563 timesteps/s 57.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 72.975 | 72.975 | 72.975 | 0.0 | 98.97 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.076973 | 0.076973 | 0.076973 | 0.0 | 0.10 Output | 4.2915e-05 | 4.2915e-05 | 4.2915e-05 | 0.0 | 0.00 Modify | 0.60548 | 0.60548 | 0.60548 | 0.0 | 0.82 Other | | 0.07483 | | | 0.10 Nlocal: 8000 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6725 ave 6725 max 6725 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 274958 ave 274958 max 274958 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 274958 Ave neighs/atom = 34.3698 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 313.195896190707, Press = -4.70208806590837 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.311 | 4.311 | 4.311 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 14000 -34033.206 -34033.206 -34353.442 -34353.442 309.72034 309.72034 160772.51 160772.51 47.516798 47.516798 15000 -34043.161 -34043.161 -34360.374 -34360.374 306.79661 306.79661 160816.09 160816.09 -274.03455 -274.03455 Loop time of 73.3469 on 1 procs for 1000 steps with 8000 atoms Performance: 1.178 ns/day, 20.374 hours/ns, 13.634 timesteps/s 57.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 72.688 | 72.688 | 72.688 | 0.0 | 99.10 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.056008 | 0.056008 | 0.056008 | 0.0 | 0.08 Output | 4.3154e-05 | 4.3154e-05 | 4.3154e-05 | 0.0 | 0.00 Modify | 0.54412 | 0.54412 | 0.54412 | 0.0 | 0.74 Other | | 0.05847 | | | 0.08 Nlocal: 8000 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6725 ave 6725 max 6725 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 275248 ave 275248 max 275248 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 275248 Ave neighs/atom = 34.406 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 313.316554073497, Press = -3.43079124559379 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.311 | 4.311 | 4.311 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 15000 -34043.161 -34043.161 -34360.374 -34360.374 306.79661 306.79661 160816.09 160816.09 -274.03455 -274.03455 16000 -34035.132 -34035.132 -34364.761 -34364.761 318.80587 318.80587 160796.95 160796.95 -63.810452 -63.810452 Loop time of 72.059 on 1 procs for 1000 steps with 8000 atoms Performance: 1.199 ns/day, 20.016 hours/ns, 13.878 timesteps/s 58.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 71.414 | 71.414 | 71.414 | 0.0 | 99.11 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.086946 | 0.086946 | 0.086946 | 0.0 | 0.12 Output | 4.2915e-05 | 4.2915e-05 | 4.2915e-05 | 0.0 | 0.00 Modify | 0.45915 | 0.45915 | 0.45915 | 0.0 | 0.64 Other | | 0.09856 | | | 0.14 Nlocal: 8000 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6725 ave 6725 max 6725 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 275084 ave 275084 max 275084 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 275084 Ave neighs/atom = 34.3855 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 313.364529770288, Press = -2.43761397036206 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.311 | 4.311 | 4.311 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 16000 -34035.132 -34035.132 -34364.761 -34364.761 318.80587 318.80587 160796.95 160796.95 -63.810452 -63.810452 17000 -34044.485 -34044.485 -34364.412 -34364.412 309.42092 309.42092 160806.84 160806.84 -187.75989 -187.75989 Loop time of 73.6467 on 1 procs for 1000 steps with 8000 atoms Performance: 1.173 ns/day, 20.457 hours/ns, 13.578 timesteps/s 57.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 72.986 | 72.986 | 72.986 | 0.0 | 99.10 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.075297 | 0.075297 | 0.075297 | 0.0 | 0.10 Output | 4.3869e-05 | 4.3869e-05 | 4.3869e-05 | 0.0 | 0.00 Modify | 0.54765 | 0.54765 | 0.54765 | 0.0 | 0.74 Other | | 0.03742 | | | 0.05 Nlocal: 8000 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6725 ave 6725 max 6725 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 274930 ave 274930 max 274930 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 274930 Ave neighs/atom = 34.3663 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 313.34060512152, Press = -2.02289411471763 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.311 | 4.311 | 4.311 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 17000 -34044.485 -34044.485 -34364.412 -34364.412 309.42092 309.42092 160806.84 160806.84 -187.75989 -187.75989 18000 -34035.717 -34035.717 -34366.719 -34366.719 320.13288 320.13288 160843.48 160843.48 -329.07076 -329.07076 Loop time of 70.9239 on 1 procs for 1000 steps with 8000 atoms Performance: 1.218 ns/day, 19.701 hours/ns, 14.100 timesteps/s 59.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 70.288 | 70.288 | 70.288 | 0.0 | 99.10 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.095927 | 0.095927 | 0.095927 | 0.0 | 0.14 Output | 4.6968e-05 | 4.6968e-05 | 4.6968e-05 | 0.0 | 0.00 Modify | 0.4416 | 0.4416 | 0.4416 | 0.0 | 0.62 Other | | 0.0983 | | | 0.14 Nlocal: 8000 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6725 ave 6725 max 6725 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 274986 ave 274986 max 274986 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 274986 Ave neighs/atom = 34.3732 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 313.225981261034, Press = -1.11341879346556 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.311 | 4.311 | 4.311 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 18000 -34035.717 -34035.717 -34366.719 -34366.719 320.13288 320.13288 160843.48 160843.48 -329.07076 -329.07076 19000 -34033.633 -34033.633 -34362.999 -34362.999 318.55107 318.55107 160848.29 160848.29 -341.96506 -341.96506 Loop time of 72.7405 on 1 procs for 1000 steps with 8000 atoms Performance: 1.188 ns/day, 20.206 hours/ns, 13.748 timesteps/s 57.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 72.065 | 72.065 | 72.065 | 0.0 | 99.07 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.11655 | 0.11655 | 0.11655 | 0.0 | 0.16 Output | 4.8876e-05 | 4.8876e-05 | 4.8876e-05 | 0.0 | 0.00 Modify | 0.49996 | 0.49996 | 0.49996 | 0.0 | 0.69 Other | | 0.05848 | | | 0.08 Nlocal: 8000 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6725 ave 6725 max 6725 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 274896 ave 274896 max 274896 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 274896 Ave neighs/atom = 34.362 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 313.230668047906, Press = -0.540518076534856 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.311 | 4.311 | 4.311 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 19000 -34033.633 -34033.633 -34362.999 -34362.999 318.55107 318.55107 160848.29 160848.29 -341.96506 -341.96506 20000 -34037.558 -34037.558 -34360.47 -34360.47 312.30812 312.30812 160783.58 160783.58 1.9000821 1.9000821 Loop time of 70.5979 on 1 procs for 1000 steps with 8000 atoms Performance: 1.224 ns/day, 19.611 hours/ns, 14.165 timesteps/s 59.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 69.864 | 69.864 | 69.864 | 0.0 | 98.96 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.096768 | 0.096768 | 0.096768 | 0.0 | 0.14 Output | 4.6968e-05 | 4.6968e-05 | 4.6968e-05 | 0.0 | 0.00 Modify | 0.59765 | 0.59765 | 0.59765 | 0.0 | 0.85 Other | | 0.03897 | | | 0.06 Nlocal: 8000 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6725 ave 6725 max 6725 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 274892 ave 274892 max 274892 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 274892 Ave neighs/atom = 34.3615 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 313.24165068852, Press = -1.45207962458127 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.311 | 4.311 | 4.311 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 20000 -34037.558 -34037.558 -34360.47 -34360.47 312.30812 312.30812 160783.58 160783.58 1.9000821 1.9000821 21000 -34038.983 -34038.983 -34362.642 -34362.642 313.03121 313.03121 160765.49 160765.49 112.87524 112.87524 Loop time of 66.5113 on 1 procs for 1000 steps with 8000 atoms Performance: 1.299 ns/day, 18.475 hours/ns, 15.035 timesteps/s 63.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 65.822 | 65.822 | 65.822 | 0.0 | 98.96 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.11668 | 0.11668 | 0.11668 | 0.0 | 0.18 Output | 3.6001e-05 | 3.6001e-05 | 3.6001e-05 | 0.0 | 0.00 Modify | 0.47339 | 0.47339 | 0.47339 | 0.0 | 0.71 Other | | 0.09923 | | | 0.15 Nlocal: 8000 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6725 ave 6725 max 6725 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 275042 ave 275042 max 275042 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 275042 Ave neighs/atom = 34.3802 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 313.358495631326, Press = -2.1405947528841 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.311 | 4.311 | 4.311 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 21000 -34038.983 -34038.983 -34362.642 -34362.642 313.03121 313.03121 160765.49 160765.49 112.87524 112.87524 22000 -34039.276 -34039.276 -34365.371 -34365.371 315.38633 315.38633 160782.89 160782.89 41.202506 41.202506 Loop time of 67.2408 on 1 procs for 1000 steps with 8000 atoms Performance: 1.285 ns/day, 18.678 hours/ns, 14.872 timesteps/s 62.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 66.697 | 66.697 | 66.697 | 0.0 | 99.19 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.057717 | 0.057717 | 0.057717 | 0.0 | 0.09 Output | 3.8862e-05 | 3.8862e-05 | 3.8862e-05 | 0.0 | 0.00 Modify | 0.44587 | 0.44587 | 0.44587 | 0.0 | 0.66 Other | | 0.03968 | | | 0.06 Nlocal: 8000 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6725 ave 6725 max 6725 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 274914 ave 274914 max 274914 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 274914 Ave neighs/atom = 34.3642 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 313.335451817277, Press = -1.41701164092998 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.311 | 4.311 | 4.311 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 22000 -34039.276 -34039.276 -34365.371 -34365.371 315.38633 315.38633 160782.89 160782.89 41.202506 41.202506 23000 -34039.146 -34039.146 -34367.916 -34367.916 317.9748 317.9748 160685.22 160685.22 620.40969 620.40969 Loop time of 67.9245 on 1 procs for 1000 steps with 8000 atoms Performance: 1.272 ns/day, 18.868 hours/ns, 14.722 timesteps/s 61.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 67.245 | 67.245 | 67.245 | 0.0 | 99.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.096595 | 0.096595 | 0.096595 | 0.0 | 0.14 Output | 4.3154e-05 | 4.3154e-05 | 4.3154e-05 | 0.0 | 0.00 Modify | 0.46376 | 0.46376 | 0.46376 | 0.0 | 0.68 Other | | 0.1188 | | | 0.17 Nlocal: 8000 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6725 ave 6725 max 6725 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 274924 ave 274924 max 274924 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 274924 Ave neighs/atom = 34.3655 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 313.359068034407, Press = -1.55866347824022 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.311 | 4.311 | 4.311 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 23000 -34039.146 -34039.146 -34367.916 -34367.916 317.9748 317.9748 160685.22 160685.22 620.40969 620.40969 24000 -34034.473 -34034.473 -34356.467 -34356.467 311.42083 311.42083 160695.09 160695.09 542.86626 542.86626 Loop time of 68.5435 on 1 procs for 1000 steps with 8000 atoms Performance: 1.261 ns/day, 19.040 hours/ns, 14.589 timesteps/s 61.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 67.945 | 67.945 | 67.945 | 0.0 | 99.13 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.096055 | 0.096055 | 0.096055 | 0.0 | 0.14 Output | 4.6015e-05 | 4.6015e-05 | 4.6015e-05 | 0.0 | 0.00 Modify | 0.42404 | 0.42404 | 0.42404 | 0.0 | 0.62 Other | | 0.07871 | | | 0.11 Nlocal: 8000 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6725 ave 6725 max 6725 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 274980 ave 274980 max 274980 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 274980 Ave neighs/atom = 34.3725 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 313.392174661743, Press = -1.27185006473054 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.311 | 4.311 | 4.311 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 24000 -34034.473 -34034.473 -34356.467 -34356.467 311.42083 311.42083 160695.09 160695.09 542.86626 542.86626 25000 -34044.265 -34044.265 -34365.358 -34365.358 310.54927 310.54927 160607.22 160607.22 1031.0901 1031.0901 Loop time of 62.4414 on 1 procs for 1000 steps with 8000 atoms Performance: 1.384 ns/day, 17.345 hours/ns, 16.015 timesteps/s 67.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 61.732 | 61.732 | 61.732 | 0.0 | 98.86 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.182 | 0.182 | 0.182 | 0.0 | 0.29 Output | 4.2915e-05 | 4.2915e-05 | 4.2915e-05 | 0.0 | 0.00 Modify | 0.42752 | 0.42752 | 0.42752 | 0.0 | 0.68 Other | | 0.1001 | | | 0.16 Nlocal: 8000 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6725 ave 6725 max 6725 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 275254 ave 275254 max 275254 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 275254 Ave neighs/atom = 34.4068 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 313.423780095099, Press = -1.18387698811621 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.311 | 4.311 | 4.311 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 25000 -34044.265 -34044.265 -34365.358 -34365.358 310.54927 310.54927 160607.22 160607.22 1031.0901 1031.0901 26000 -34037.866 -34037.866 -34368.797 -34368.797 320.06403 320.06403 160615.52 160615.52 1109.362 1109.362 Loop time of 63.3615 on 1 procs for 1000 steps with 8000 atoms Performance: 1.364 ns/day, 17.600 hours/ns, 15.782 timesteps/s 66.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 62.817 | 62.817 | 62.817 | 0.0 | 99.14 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.057455 | 0.057455 | 0.057455 | 0.0 | 0.09 Output | 3.6001e-05 | 3.6001e-05 | 3.6001e-05 | 0.0 | 0.00 Modify | 0.40785 | 0.40785 | 0.40785 | 0.0 | 0.64 Other | | 0.07925 | | | 0.13 Nlocal: 8000 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6725 ave 6725 max 6725 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 275252 ave 275252 max 275252 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 275252 Ave neighs/atom = 34.4065 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 313.403638133316, Press = -1.48633066446456 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.311 | 4.311 | 4.311 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 26000 -34037.866 -34037.866 -34368.797 -34368.797 320.06403 320.06403 160615.52 160615.52 1109.362 1109.362 27000 -34049.67 -34049.67 -34363.288 -34363.288 303.31949 303.31949 160717.12 160717.12 338.17006 338.17006 Loop time of 75.0422 on 1 procs for 1000 steps with 8000 atoms Performance: 1.151 ns/day, 20.845 hours/ns, 13.326 timesteps/s 55.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 74.328 | 74.328 | 74.328 | 0.0 | 99.05 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.075263 | 0.075263 | 0.075263 | 0.0 | 0.10 Output | 6.1035e-05 | 6.1035e-05 | 6.1035e-05 | 0.0 | 0.00 Modify | 0.60046 | 0.60046 | 0.60046 | 0.0 | 0.80 Other | | 0.038 | | | 0.05 Nlocal: 8000 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6725 ave 6725 max 6725 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 274908 ave 274908 max 274908 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 274908 Ave neighs/atom = 34.3635 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 313.37463350239, Press = -1.79267808947928 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.311 | 4.311 | 4.311 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 27000 -34049.67 -34049.67 -34363.288 -34363.288 303.31949 303.31949 160717.12 160717.12 338.17006 338.17006 28000 -34036.436 -34036.436 -34356.626 -34356.626 309.67599 309.67599 160727.11 160727.11 340.16719 340.16719 Loop time of 75.3279 on 1 procs for 1000 steps with 8000 atoms Performance: 1.147 ns/day, 20.924 hours/ns, 13.275 timesteps/s 56.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 74.593 | 74.593 | 74.593 | 0.0 | 99.02 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.09558 | 0.09558 | 0.09558 | 0.0 | 0.13 Output | 4.4107e-05 | 4.4107e-05 | 4.4107e-05 | 0.0 | 0.00 Modify | 0.5611 | 0.5611 | 0.5611 | 0.0 | 0.74 Other | | 0.07847 | | | 0.10 Nlocal: 8000 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6725 ave 6725 max 6725 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 275108 ave 275108 max 275108 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 275108 Ave neighs/atom = 34.3885 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 313.346961286936, Press = -1.82808854380389 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.311 | 4.311 | 4.311 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 28000 -34036.436 -34036.436 -34356.626 -34356.626 309.67599 309.67599 160727.11 160727.11 340.16719 340.16719 29000 -34039.947 -34039.947 -34360.899 -34360.899 310.41258 310.41258 160719.19 160719.19 338.86419 338.86419 Loop time of 77.0022 on 1 procs for 1000 steps with 8000 atoms Performance: 1.122 ns/day, 21.389 hours/ns, 12.987 timesteps/s 54.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 76.288 | 76.288 | 76.288 | 0.0 | 99.07 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.13524 | 0.13524 | 0.13524 | 0.0 | 0.18 Output | 7.391e-05 | 7.391e-05 | 7.391e-05 | 0.0 | 0.00 Modify | 0.52096 | 0.52096 | 0.52096 | 0.0 | 0.68 Other | | 0.05821 | | | 0.08 Nlocal: 8000 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6725 ave 6725 max 6725 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 275280 ave 275280 max 275280 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 275280 Ave neighs/atom = 34.41 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 313.336972252328, Press = -2.04879533100587 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.311 | 4.311 | 4.311 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 29000 -34039.947 -34039.947 -34360.899 -34360.899 310.41258 310.41258 160719.19 160719.19 338.86419 338.86419 30000 -34034.954 -34034.954 -34363.777 -34363.777 318.02526 318.02526 160677.21 160677.21 715.79623 715.79623 Loop time of 69.7457 on 1 procs for 1000 steps with 8000 atoms Performance: 1.239 ns/day, 19.374 hours/ns, 14.338 timesteps/s 60.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 69.188 | 69.188 | 69.188 | 0.0 | 99.20 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.076344 | 0.076344 | 0.076344 | 0.0 | 0.11 Output | 4.3869e-05 | 4.3869e-05 | 4.3869e-05 | 0.0 | 0.00 Modify | 0.40324 | 0.40324 | 0.40324 | 0.0 | 0.58 Other | | 0.07838 | | | 0.11 Nlocal: 8000 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6725 ave 6725 max 6725 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 275198 ave 275198 max 275198 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 275198 Ave neighs/atom = 34.3997 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 313.385894192099, Press = -2.73138086572314 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.311 | 4.311 | 4.311 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 30000 -34034.954 -34034.954 -34363.777 -34363.777 318.02526 318.02526 160677.21 160677.21 715.79623 715.79623 31000 -34041.88 -34041.88 -34361.818 -34361.818 309.43237 309.43237 160759.16 160759.16 49.720459 49.720459 Loop time of 76.5268 on 1 procs for 1000 steps with 8000 atoms Performance: 1.129 ns/day, 21.257 hours/ns, 13.067 timesteps/s 55.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 75.758 | 75.758 | 75.758 | 0.0 | 99.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.057098 | 0.057098 | 0.057098 | 0.0 | 0.07 Output | 4.5061e-05 | 4.5061e-05 | 4.5061e-05 | 0.0 | 0.00 Modify | 0.63283 | 0.63283 | 0.63283 | 0.0 | 0.83 Other | | 0.07899 | | | 0.10 Nlocal: 8000 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6725 ave 6725 max 6725 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 274982 ave 274982 max 274982 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 274982 Ave neighs/atom = 34.3728 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 313.389805122674, Press = -2.29961644968292 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.311 | 4.311 | 4.311 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 31000 -34041.88 -34041.88 -34361.818 -34361.818 309.43237 309.43237 160759.16 160759.16 49.720459 49.720459 32000 -34047.147 -34047.147 -34361.129 -34361.129 303.6712 303.6712 160763.39 160763.39 10.162194 10.162194 Loop time of 73.0153 on 1 procs for 1000 steps with 8000 atoms Performance: 1.183 ns/day, 20.282 hours/ns, 13.696 timesteps/s 57.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 72.213 | 72.213 | 72.213 | 0.0 | 98.90 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.16333 | 0.16333 | 0.16333 | 0.0 | 0.22 Output | 4.3869e-05 | 4.3869e-05 | 4.3869e-05 | 0.0 | 0.00 Modify | 0.6012 | 0.6012 | 0.6012 | 0.0 | 0.82 Other | | 0.03777 | | | 0.05 Nlocal: 8000 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6725 ave 6725 max 6725 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 275316 ave 275316 max 275316 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 275316 Ave neighs/atom = 34.4145 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 313.349075820873, Press = -1.79245931423322 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.311 | 4.311 | 4.311 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 32000 -34047.147 -34047.147 -34361.129 -34361.129 303.6712 303.6712 160763.39 160763.39 10.162194 10.162194 33000 -34038.824 -34038.824 -34364.463 -34364.463 314.94582 314.94582 160791.31 160791.31 -21.649362 -21.649362 Loop time of 71.445 on 1 procs for 1000 steps with 8000 atoms Performance: 1.209 ns/day, 19.846 hours/ns, 13.997 timesteps/s 58.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 70.831 | 70.831 | 70.831 | 0.0 | 99.14 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.13669 | 0.13669 | 0.13669 | 0.0 | 0.19 Output | 4.3154e-05 | 4.3154e-05 | 4.3154e-05 | 0.0 | 0.00 Modify | 0.41971 | 0.41971 | 0.41971 | 0.0 | 0.59 Other | | 0.05793 | | | 0.08 Nlocal: 8000 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6725 ave 6725 max 6725 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 275138 ave 275138 max 275138 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 275138 Ave neighs/atom = 34.3922 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 313.296756657222, Press = -1.43149704645185 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.311 | 4.311 | 4.311 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 33000 -34038.824 -34038.824 -34364.463 -34364.463 314.94582 314.94582 160791.31 160791.31 -21.649362 -21.649362 34000 -34043.636 -34043.636 -34365.265 -34365.265 311.068 311.068 160857.67 160857.67 -518.16834 -518.16834 Loop time of 73.5833 on 1 procs for 1000 steps with 8000 atoms Performance: 1.174 ns/day, 20.440 hours/ns, 13.590 timesteps/s 57.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 72.762 | 72.762 | 72.762 | 0.0 | 98.88 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.19704 | 0.19704 | 0.19704 | 0.0 | 0.27 Output | 6.5088e-05 | 6.5088e-05 | 6.5088e-05 | 0.0 | 0.00 Modify | 0.56557 | 0.56557 | 0.56557 | 0.0 | 0.77 Other | | 0.0583 | | | 0.08 Nlocal: 8000 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6725 ave 6725 max 6725 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 274970 ave 274970 max 274970 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 274970 Ave neighs/atom = 34.3713 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 313.289668507676, Press = -1.58206728871187 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.311 | 4.311 | 4.311 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 34000 -34043.636 -34043.636 -34365.265 -34365.265 311.068 311.068 160857.67 160857.67 -518.16834 -518.16834 35000 -34041.179 -34041.179 -34365.319 -34365.319 313.49589 313.49589 160897.15 160897.15 -655.55347 -655.55347 Loop time of 75.4066 on 1 procs for 1000 steps with 8000 atoms Performance: 1.146 ns/day, 20.946 hours/ns, 13.261 timesteps/s 55.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 74.697 | 74.697 | 74.697 | 0.0 | 99.06 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.075776 | 0.075776 | 0.075776 | 0.0 | 0.10 Output | 4.2915e-05 | 4.2915e-05 | 4.2915e-05 | 0.0 | 0.00 Modify | 0.58551 | 0.58551 | 0.58551 | 0.0 | 0.78 Other | | 0.04785 | | | 0.06 Nlocal: 8000 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6725 ave 6725 max 6725 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 274936 ave 274936 max 274936 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 274936 Ave neighs/atom = 34.367 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 313.224366484678, Press = -1.50386893551794 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.311 | 4.311 | 4.311 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 35000 -34041.179 -34041.179 -34365.319 -34365.319 313.49589 313.49589 160897.15 160897.15 -655.55347 -655.55347 36000 -34040.7 -34040.7 -34359.9 -34359.9 308.71848 308.71848 160975.41 160975.41 -1259.4803 -1259.4803 Loop time of 66.5488 on 1 procs for 1000 steps with 8000 atoms Performance: 1.298 ns/day, 18.486 hours/ns, 15.027 timesteps/s 63.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 65.923 | 65.923 | 65.923 | 0.0 | 99.06 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.097518 | 0.097518 | 0.097518 | 0.0 | 0.15 Output | 3.7193e-05 | 3.7193e-05 | 3.7193e-05 | 0.0 | 0.00 Modify | 0.4489 | 0.4489 | 0.4489 | 0.0 | 0.67 Other | | 0.0792 | | | 0.12 Nlocal: 8000 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6725 ave 6725 max 6725 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 274724 ave 274724 max 274724 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 274724 Ave neighs/atom = 34.3405 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 313.218380217185, Press = -1.47701120782606 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.311 | 4.311 | 4.311 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 36000 -34040.7 -34040.7 -34359.9 -34359.9 308.71848 308.71848 160975.41 160975.41 -1259.4803 -1259.4803 37000 -34041.555 -34041.555 -34364.951 -34364.951 312.77694 312.77694 160885.11 160885.11 -631.14767 -631.14767 Loop time of 70.1899 on 1 procs for 1000 steps with 8000 atoms Performance: 1.231 ns/day, 19.497 hours/ns, 14.247 timesteps/s 60.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 69.47 | 69.47 | 69.47 | 0.0 | 98.98 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.13594 | 0.13594 | 0.13594 | 0.0 | 0.19 Output | 4.4107e-05 | 4.4107e-05 | 4.4107e-05 | 0.0 | 0.00 Modify | 0.48513 | 0.48513 | 0.48513 | 0.0 | 0.69 Other | | 0.09826 | | | 0.14 Nlocal: 8000 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6725 ave 6725 max 6725 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 274950 ave 274950 max 274950 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 274950 Ave neighs/atom = 34.3687 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 313.206566165132, Press = -1.01846260098369 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.311 | 4.311 | 4.311 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 37000 -34041.555 -34041.555 -34364.951 -34364.951 312.77694 312.77694 160885.11 160885.11 -631.14767 -631.14767 38000 -34038.528 -34038.528 -34364.056 -34364.056 314.83913 314.83913 160797.79 160797.79 -62.71119 -62.71119 Loop time of 70.2602 on 1 procs for 1000 steps with 8000 atoms Performance: 1.230 ns/day, 19.517 hours/ns, 14.233 timesteps/s 59.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 69.562 | 69.562 | 69.562 | 0.0 | 99.01 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.096454 | 0.096454 | 0.096454 | 0.0 | 0.14 Output | 4.3869e-05 | 4.3869e-05 | 4.3869e-05 | 0.0 | 0.00 Modify | 0.55301 | 0.55301 | 0.55301 | 0.0 | 0.79 Other | | 0.04869 | | | 0.07 Nlocal: 8000 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6725 ave 6725 max 6725 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 274718 ave 274718 max 274718 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 274718 Ave neighs/atom = 34.3398 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 313.184412883087, Press = -0.940538663641712 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.311 | 4.311 | 4.311 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 38000 -34038.528 -34038.528 -34364.056 -34364.056 314.83913 314.83913 160797.79 160797.79 -62.71119 -62.71119 39000 -34034.044 -34034.044 -34358.294 -34358.294 313.60261 313.60261 160848.22 160848.22 -420.74796 -420.74796 Loop time of 71.7397 on 1 procs for 1000 steps with 8000 atoms Performance: 1.204 ns/day, 19.928 hours/ns, 13.939 timesteps/s 58.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 71.026 | 71.026 | 71.026 | 0.0 | 99.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.074998 | 0.074998 | 0.074998 | 0.0 | 0.10 Output | 6.2943e-05 | 6.2943e-05 | 6.2943e-05 | 0.0 | 0.00 Modify | 0.56144 | 0.56144 | 0.56144 | 0.0 | 0.78 Other | | 0.07742 | | | 0.11 Nlocal: 8000 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6725 ave 6725 max 6725 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 274890 ave 274890 max 274890 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 274890 Ave neighs/atom = 34.3612 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 313.166547819793, Press = -1.01767935771591 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.311 | 4.311 | 4.311 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 39000 -34034.044 -34034.044 -34358.294 -34358.294 313.60261 313.60261 160848.22 160848.22 -420.74796 -420.74796 40000 -34042.673 -34042.673 -34368.558 -34368.558 315.18374 315.18374 160850.03 160850.03 -406.19076 -406.19076 Loop time of 73.0502 on 1 procs for 1000 steps with 8000 atoms Performance: 1.183 ns/day, 20.292 hours/ns, 13.689 timesteps/s 57.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 72.25 | 72.25 | 72.25 | 0.0 | 98.90 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.1361 | 0.1361 | 0.1361 | 0.0 | 0.19 Output | 4.3869e-05 | 4.3869e-05 | 4.3869e-05 | 0.0 | 0.00 Modify | 0.58525 | 0.58525 | 0.58525 | 0.0 | 0.80 Other | | 0.07894 | | | 0.11 Nlocal: 8000 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6725 ave 6725 max 6725 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 274970 ave 274970 max 274970 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 274970 Ave neighs/atom = 34.3713 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 313.184192362981, Press = -0.72747845589344 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.311 | 4.311 | 4.311 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 40000 -34042.673 -34042.673 -34368.558 -34368.558 315.18374 315.18374 160850.03 160850.03 -406.19076 -406.19076 41000 -34033.368 -34033.368 -34360.51 -34360.51 316.40006 316.40006 160901.61 160901.61 -688.17329 -688.17329 Loop time of 70.3965 on 1 procs for 1000 steps with 8000 atoms Performance: 1.227 ns/day, 19.555 hours/ns, 14.205 timesteps/s 59.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 69.678 | 69.678 | 69.678 | 0.0 | 98.98 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.076134 | 0.076134 | 0.076134 | 0.0 | 0.11 Output | 4.2915e-05 | 4.2915e-05 | 4.2915e-05 | 0.0 | 0.00 Modify | 0.58301 | 0.58301 | 0.58301 | 0.0 | 0.83 Other | | 0.05882 | | | 0.08 Nlocal: 8000 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6725 ave 6725 max 6725 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 274784 ave 274784 max 274784 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 274784 Ave neighs/atom = 34.348 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 313.210681278642, Press = -0.690348416462781 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.311 | 4.311 | 4.311 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 41000 -34033.368 -34033.368 -34360.51 -34360.51 316.40006 316.40006 160901.61 160901.61 -688.17329 -688.17329 42000 -34045 -34045 -34364.88 -34364.88 309.37547 309.37547 160835.21 160835.21 -405.6217 -405.6217 Loop time of 73.8517 on 1 procs for 1000 steps with 8000 atoms Performance: 1.170 ns/day, 20.514 hours/ns, 13.541 timesteps/s 57.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 73.088 | 73.088 | 73.088 | 0.0 | 98.97 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.11614 | 0.11614 | 0.11614 | 0.0 | 0.16 Output | 4.2915e-05 | 4.2915e-05 | 4.2915e-05 | 0.0 | 0.00 Modify | 0.60955 | 0.60955 | 0.60955 | 0.0 | 0.83 Other | | 0.03841 | | | 0.05 Nlocal: 8000 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6725 ave 6725 max 6725 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 274974 ave 274974 max 274974 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 274974 Ave neighs/atom = 34.3717 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 313.199010348704, Press = -0.245819457639437 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.311 | 4.311 | 4.311 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 42000 -34045 -34045 -34364.88 -34364.88 309.37547 309.37547 160835.21 160835.21 -405.6217 -405.6217 43000 -34038.245 -34038.245 -34361.81 -34361.81 312.94006 312.94006 160822.25 160822.25 -262.23643 -262.23643 Loop time of 72.1359 on 1 procs for 1000 steps with 8000 atoms Performance: 1.198 ns/day, 20.038 hours/ns, 13.863 timesteps/s 58.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 71.419 | 71.419 | 71.419 | 0.0 | 99.01 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.10632 | 0.10632 | 0.10632 | 0.0 | 0.15 Output | 4.6968e-05 | 4.6968e-05 | 4.6968e-05 | 0.0 | 0.00 Modify | 0.57199 | 0.57199 | 0.57199 | 0.0 | 0.79 Other | | 0.03839 | | | 0.05 Nlocal: 8000 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6725 ave 6725 max 6725 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 274992 ave 274992 max 274992 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 274992 Ave neighs/atom = 34.374 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 313.192208140029, Press = -0.533142028132143 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.311 | 4.311 | 4.311 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 43000 -34038.245 -34038.245 -34361.81 -34361.81 312.94006 312.94006 160822.25 160822.25 -262.23643 -262.23643 44000 -34045.387 -34045.387 -34369.896 -34369.896 313.85379 313.85379 160738.88 160738.88 218.01169 218.01169 Loop time of 75.6705 on 1 procs for 1000 steps with 8000 atoms Performance: 1.142 ns/day, 21.020 hours/ns, 13.215 timesteps/s 55.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 74.843 | 74.843 | 74.843 | 0.0 | 98.91 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.11614 | 0.11614 | 0.11614 | 0.0 | 0.15 Output | 4.4107e-05 | 4.4107e-05 | 4.4107e-05 | 0.0 | 0.00 Modify | 0.6526 | 0.6526 | 0.6526 | 0.0 | 0.86 Other | | 0.05911 | | | 0.08 Nlocal: 8000 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6725 ave 6725 max 6725 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 274916 ave 274916 max 274916 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 274916 Ave neighs/atom = 34.3645 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 313.146122075569, Press = -0.64595960162193 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.311 | 4.311 | 4.311 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 44000 -34045.387 -34045.387 -34369.896 -34369.896 313.85379 313.85379 160738.88 160738.88 218.01169 218.01169 45000 -34036.681 -34036.681 -34367.941 -34367.941 320.3826 320.3826 160740.28 160740.28 259.61484 259.61484 Loop time of 73.4282 on 1 procs for 1000 steps with 8000 atoms Performance: 1.177 ns/day, 20.397 hours/ns, 13.619 timesteps/s 57.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 72.591 | 72.591 | 72.591 | 0.0 | 98.86 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.096368 | 0.096368 | 0.096368 | 0.0 | 0.13 Output | 6.3896e-05 | 6.3896e-05 | 6.3896e-05 | 0.0 | 0.00 Modify | 0.68199 | 0.68199 | 0.68199 | 0.0 | 0.93 Other | | 0.05833 | | | 0.08 Nlocal: 8000 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6725 ave 6725 max 6725 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 274806 ave 274806 max 274806 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 274806 Ave neighs/atom = 34.3507 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 313.152863705958, Press = -0.664043761326085 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.311 | 4.311 | 4.311 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 45000 -34036.681 -34036.681 -34367.941 -34367.941 320.3826 320.3826 160740.28 160740.28 259.61484 259.61484 46000 -34033.762 -34033.762 -34359.229 -34359.229 314.77887 314.77887 160782.27 160782.27 19.741452 19.741452 Loop time of 72.2251 on 1 procs for 1000 steps with 8000 atoms Performance: 1.196 ns/day, 20.063 hours/ns, 13.846 timesteps/s 58.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 71.486 | 71.486 | 71.486 | 0.0 | 98.98 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.11665 | 0.11665 | 0.11665 | 0.0 | 0.16 Output | 4.1962e-05 | 4.1962e-05 | 4.1962e-05 | 0.0 | 0.00 Modify | 0.56334 | 0.56334 | 0.56334 | 0.0 | 0.78 Other | | 0.05863 | | | 0.08 Nlocal: 8000 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6725 ave 6725 max 6725 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 275128 ave 275128 max 275128 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 275128 Ave neighs/atom = 34.391 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 313.155471769003, Press = -0.715329285297978 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.311 | 4.311 | 4.311 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 46000 -34033.762 -34033.762 -34359.229 -34359.229 314.77887 314.77887 160782.27 160782.27 19.741452 19.741452 47000 -34042.489 -34042.489 -34366.767 -34366.767 313.62983 313.62983 160702.6 160702.6 470.46818 470.46818 Loop time of 74.529 on 1 procs for 1000 steps with 8000 atoms Performance: 1.159 ns/day, 20.702 hours/ns, 13.418 timesteps/s 56.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 73.693 | 73.693 | 73.693 | 0.0 | 98.88 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.09618 | 0.09618 | 0.09618 | 0.0 | 0.13 Output | 3.6001e-05 | 3.6001e-05 | 3.6001e-05 | 0.0 | 0.00 Modify | 0.60158 | 0.60158 | 0.60158 | 0.0 | 0.81 Other | | 0.1377 | | | 0.18 Nlocal: 8000 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6725 ave 6725 max 6725 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 275070 ave 275070 max 275070 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 275070 Ave neighs/atom = 34.3837 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 313.180363902333, Press = -0.700838283364613 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.311 | 4.311 | 4.311 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 47000 -34042.489 -34042.489 -34366.767 -34366.767 313.62983 313.62983 160702.6 160702.6 470.46818 470.46818 48000 -34038.372 -34038.372 -34361.603 -34361.603 312.61681 312.61681 160686.14 160686.14 569.45877 569.45877 Loop time of 73.3128 on 1 procs for 1000 steps with 8000 atoms Performance: 1.179 ns/day, 20.365 hours/ns, 13.640 timesteps/s 57.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 72.429 | 72.429 | 72.429 | 0.0 | 98.79 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.13686 | 0.13686 | 0.13686 | 0.0 | 0.19 Output | 4.3869e-05 | 4.3869e-05 | 4.3869e-05 | 0.0 | 0.00 Modify | 0.64808 | 0.64808 | 0.64808 | 0.0 | 0.88 Other | | 0.09853 | | | 0.13 Nlocal: 8000 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6725 ave 6725 max 6725 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 274978 ave 274978 max 274978 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 274978 Ave neighs/atom = 34.3723 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 313.168107515985, Press = -0.754456803757642 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.311 | 4.311 | 4.311 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 48000 -34038.372 -34038.372 -34361.603 -34361.603 312.61681 312.61681 160686.14 160686.14 569.45877 569.45877 49000 -34041.853 -34041.853 -34363.244 -34363.244 310.83746 310.83746 160638.17 160638.17 873.86796 873.86796 Loop time of 73.6924 on 1 procs for 1000 steps with 8000 atoms Performance: 1.172 ns/day, 20.470 hours/ns, 13.570 timesteps/s 56.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 72.982 | 72.982 | 72.982 | 0.0 | 99.04 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.077023 | 0.077023 | 0.077023 | 0.0 | 0.10 Output | 4.4107e-05 | 4.4107e-05 | 4.4107e-05 | 0.0 | 0.00 Modify | 0.57509 | 0.57509 | 0.57509 | 0.0 | 0.78 Other | | 0.05869 | | | 0.08 Nlocal: 8000 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6725 ave 6725 max 6725 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 275200 ave 275200 max 275200 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 275200 Ave neighs/atom = 34.4 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 313.132721369897, Press = -0.818783931342305 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.311 | 4.311 | 4.311 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 49000 -34041.853 -34041.853 -34363.244 -34363.244 310.83746 310.83746 160638.17 160638.17 873.86796 873.86796 50000 -34043.79 -34043.79 -34360.169 -34360.169 305.99077 305.99077 160653.62 160653.62 727.22572 727.22572 Loop time of 71.0561 on 1 procs for 1000 steps with 8000 atoms Performance: 1.216 ns/day, 19.738 hours/ns, 14.073 timesteps/s 59.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 70.34 | 70.34 | 70.34 | 0.0 | 98.99 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.076152 | 0.076152 | 0.076152 | 0.0 | 0.11 Output | 4.2915e-05 | 4.2915e-05 | 4.2915e-05 | 0.0 | 0.00 Modify | 0.58135 | 0.58135 | 0.58135 | 0.0 | 0.82 Other | | 0.05894 | | | 0.08 Nlocal: 8000 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6725 ave 6725 max 6725 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 275190 ave 275190 max 275190 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 275190 Ave neighs/atom = 34.3987 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 313.12230432454, Press = -0.842939466032446 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.311 | 4.311 | 4.311 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 50000 -34043.79 -34043.79 -34360.169 -34360.169 305.99077 305.99077 160653.62 160653.62 727.22572 727.22572 51000 -34032.183 -34032.183 -34358.894 -34358.894 315.98221 315.98221 160666.28 160666.28 753.85648 753.85648 Loop time of 68.8879 on 1 procs for 1000 steps with 8000 atoms Performance: 1.254 ns/day, 19.136 hours/ns, 14.516 timesteps/s 61.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 68.006 | 68.006 | 68.006 | 0.0 | 98.72 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.096745 | 0.096745 | 0.096745 | 0.0 | 0.14 Output | 4.1962e-05 | 4.1962e-05 | 4.1962e-05 | 0.0 | 0.00 Modify | 0.68566 | 0.68566 | 0.68566 | 0.0 | 1.00 Other | | 0.09925 | | | 0.14 Nlocal: 8000 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6725 ave 6725 max 6725 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 275256 ave 275256 max 275256 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 275256 Ave neighs/atom = 34.407 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 313.140202185822, Press = -0.902982361313854 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.311 | 4.311 | 4.311 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 51000 -34032.183 -34032.183 -34358.894 -34358.894 315.98221 315.98221 160666.28 160666.28 753.85648 753.85648 52000 -34043.736 -34043.736 -34368.026 -34368.026 313.64099 313.64099 160750.3 160750.3 150.27792 150.27792 Loop time of 63.8534 on 1 procs for 1000 steps with 8000 atoms Performance: 1.353 ns/day, 17.737 hours/ns, 15.661 timesteps/s 66.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 63.291 | 63.291 | 63.291 | 0.0 | 99.12 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.05757 | 0.05757 | 0.05757 | 0.0 | 0.09 Output | 4.6968e-05 | 4.6968e-05 | 4.6968e-05 | 0.0 | 0.00 Modify | 0.44535 | 0.44535 | 0.44535 | 0.0 | 0.70 Other | | 0.05989 | | | 0.09 Nlocal: 8000 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6725 ave 6725 max 6725 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 275196 ave 275196 max 275196 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 275196 Ave neighs/atom = 34.3995 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 313.162664506892, Press = -0.872678993410781 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.311 | 4.311 | 4.311 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 52000 -34043.736 -34043.736 -34368.026 -34368.026 313.64099 313.64099 160750.3 160750.3 150.27792 150.27792 53000 -34030.359 -34030.359 -34357.195 -34357.195 316.10392 316.10392 160763.79 160763.79 163.00766 163.00766 Loop time of 60.3247 on 1 procs for 1000 steps with 8000 atoms Performance: 1.432 ns/day, 16.757 hours/ns, 16.577 timesteps/s 70.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 59.74 | 59.74 | 59.74 | 0.0 | 99.03 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.098398 | 0.098398 | 0.098398 | 0.0 | 0.16 Output | 4.4823e-05 | 4.4823e-05 | 4.4823e-05 | 0.0 | 0.00 Modify | 0.42685 | 0.42685 | 0.42685 | 0.0 | 0.71 Other | | 0.05965 | | | 0.10 Nlocal: 8000 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6725 ave 6725 max 6725 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 274948 ave 274948 max 274948 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 274948 Ave neighs/atom = 34.3685 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 313.17924686569, Press = -0.810107951195275 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.311 | 4.311 | 4.311 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 53000 -34030.359 -34030.359 -34357.195 -34357.195 316.10392 316.10392 160763.79 160763.79 163.00766 163.00766 54000 -34043.162 -34043.162 -34366.763 -34366.763 312.97529 312.97529 160767.38 160767.38 38.312529 38.312529 Loop time of 63.4069 on 1 procs for 1000 steps with 8000 atoms Performance: 1.363 ns/day, 17.613 hours/ns, 15.771 timesteps/s 66.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 62.782 | 62.782 | 62.782 | 0.0 | 99.02 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.10394 | 0.10394 | 0.10394 | 0.0 | 0.16 Output | 4.2915e-05 | 4.2915e-05 | 4.2915e-05 | 0.0 | 0.00 Modify | 0.46008 | 0.46008 | 0.46008 | 0.0 | 0.73 Other | | 0.06038 | | | 0.10 Nlocal: 8000 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6725 ave 6725 max 6725 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 275230 ave 275230 max 275230 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 275230 Ave neighs/atom = 34.4038 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 313.185437458922, Press = -0.771618034346631 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.311 | 4.311 | 4.311 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 54000 -34043.162 -34043.162 -34366.763 -34366.763 312.97529 312.97529 160767.38 160767.38 38.312529 38.312529 55000 -34038.11 -34038.11 -34361.416 -34361.416 312.68935 312.68935 160856.28 160856.28 -510.67177 -510.67177 Loop time of 71.3812 on 1 procs for 1000 steps with 8000 atoms Performance: 1.210 ns/day, 19.828 hours/ns, 14.009 timesteps/s 59.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 70.675 | 70.675 | 70.675 | 0.0 | 99.01 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.059496 | 0.059496 | 0.059496 | 0.0 | 0.08 Output | 6.0081e-05 | 6.0081e-05 | 6.0081e-05 | 0.0 | 0.00 Modify | 0.54993 | 0.54993 | 0.54993 | 0.0 | 0.77 Other | | 0.09692 | | | 0.14 Nlocal: 8000 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6725 ave 6725 max 6725 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 275094 ave 275094 max 275094 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 275094 Ave neighs/atom = 34.3867 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 313.187777850329, Press = -1.137766664439 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.311 | 4.311 | 4.311 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 55000 -34038.11 -34038.11 -34361.416 -34361.416 312.68935 312.68935 160856.28 160856.28 -510.67177 -510.67177 56000 -34047.764 -34047.764 -34365.907 -34365.907 307.69606 307.69606 160862.63 160862.63 -576.73912 -576.73912 Loop time of 68.6464 on 1 procs for 1000 steps with 8000 atoms Performance: 1.259 ns/day, 19.068 hours/ns, 14.567 timesteps/s 61.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 67.944 | 67.944 | 67.944 | 0.0 | 98.98 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.099221 | 0.099221 | 0.099221 | 0.0 | 0.14 Output | 7.7009e-05 | 7.7009e-05 | 7.7009e-05 | 0.0 | 0.00 Modify | 0.5431 | 0.5431 | 0.5431 | 0.0 | 0.79 Other | | 0.06006 | | | 0.09 Nlocal: 8000 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6725 ave 6725 max 6725 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 274872 ave 274872 max 274872 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 274872 Ave neighs/atom = 34.359 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 313.16771569186, Press = -1.13534943988342 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.311 | 4.311 | 4.311 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 56000 -34047.764 -34047.764 -34365.907 -34365.907 307.69606 307.69606 160862.63 160862.63 -576.73912 -576.73912 57000 -34042.731 -34042.731 -34365.851 -34365.851 312.50944 312.50944 160855.76 160855.76 -491.80702 -491.80702 Loop time of 64.8028 on 1 procs for 1000 steps with 8000 atoms Performance: 1.333 ns/day, 18.001 hours/ns, 15.431 timesteps/s 65.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 63.944 | 63.944 | 63.944 | 0.0 | 98.68 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.18101 | 0.18101 | 0.18101 | 0.0 | 0.28 Output | 5.6028e-05 | 5.6028e-05 | 5.6028e-05 | 0.0 | 0.00 Modify | 0.57565 | 0.57565 | 0.57565 | 0.0 | 0.89 Other | | 0.1016 | | | 0.16 Nlocal: 8000 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6725 ave 6725 max 6725 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 274798 ave 274798 max 274798 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 274798 Ave neighs/atom = 34.3498 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 313.166569706721, Press = -0.92538418104239 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.311 | 4.311 | 4.311 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 57000 -34042.731 -34042.731 -34365.851 -34365.851 312.50944 312.50944 160855.76 160855.76 -491.80702 -491.80702 58000 -34038.56 -34038.56 -34361.376 -34361.376 312.21588 312.21588 160841.78 160841.78 -408.40287 -408.40287 Loop time of 65.5978 on 1 procs for 1000 steps with 8000 atoms Performance: 1.317 ns/day, 18.222 hours/ns, 15.244 timesteps/s 64.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 64.915 | 64.915 | 64.915 | 0.0 | 98.96 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.10122 | 0.10122 | 0.10122 | 0.0 | 0.15 Output | 4.3869e-05 | 4.3869e-05 | 4.3869e-05 | 0.0 | 0.00 Modify | 0.54179 | 0.54179 | 0.54179 | 0.0 | 0.83 Other | | 0.04011 | | | 0.06 Nlocal: 8000 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6725 ave 6725 max 6725 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 274768 ave 274768 max 274768 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 274768 Ave neighs/atom = 34.346 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 313.162198558697, Press = -0.885775284111259 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.311 | 4.311 | 4.311 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 58000 -34038.56 -34038.56 -34361.376 -34361.376 312.21588 312.21588 160841.78 160841.78 -408.40287 -408.40287 59000 -34042.187 -34042.187 -34366.98 -34366.98 314.127 314.127 160830.64 160830.64 -366.66502 -366.66502 Loop time of 61.851 on 1 procs for 1000 steps with 8000 atoms Performance: 1.397 ns/day, 17.181 hours/ns, 16.168 timesteps/s 68.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 61.233 | 61.233 | 61.233 | 0.0 | 99.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.080767 | 0.080767 | 0.080767 | 0.0 | 0.13 Output | 4.2915e-05 | 4.2915e-05 | 4.2915e-05 | 0.0 | 0.00 Modify | 0.45543 | 0.45543 | 0.45543 | 0.0 | 0.74 Other | | 0.08186 | | | 0.13 Nlocal: 8000 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6725 ave 6725 max 6725 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 275066 ave 275066 max 275066 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 275066 Ave neighs/atom = 34.3832 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 313.13549771627, Press = -0.613858745797548 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.311 | 4.311 | 4.311 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 59000 -34042.187 -34042.187 -34366.98 -34366.98 314.127 314.127 160830.64 160830.64 -366.66502 -366.66502 60000 -34040.698 -34040.698 -34360 -34360 308.81704 308.81704 160810.33 160810.33 -256.22799 -256.22799 Loop time of 61.5164 on 1 procs for 1000 steps with 8000 atoms Performance: 1.405 ns/day, 17.088 hours/ns, 16.256 timesteps/s 68.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 60.85 | 60.85 | 60.85 | 0.0 | 98.92 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.10178 | 0.10178 | 0.10178 | 0.0 | 0.17 Output | 4.3869e-05 | 4.3869e-05 | 4.3869e-05 | 0.0 | 0.00 Modify | 0.50104 | 0.50104 | 0.50104 | 0.0 | 0.81 Other | | 0.06344 | | | 0.10 Nlocal: 8000 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6725 ave 6725 max 6725 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 274924 ave 274924 max 274924 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 274924 Ave neighs/atom = 34.3655 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 313.131674102794, Press = -0.629349310497959 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.311 | 4.311 | 4.311 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 60000 -34040.698 -34040.698 -34360 -34360 308.81704 308.81704 160810.33 160810.33 -256.22799 -256.22799 61000 -34044.32 -34044.32 -34363.717 -34363.717 308.9087 308.9087 160846.51 160846.51 -479.81982 -479.81982 Loop time of 61.4561 on 1 procs for 1000 steps with 8000 atoms Performance: 1.406 ns/day, 17.071 hours/ns, 16.272 timesteps/s 69.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 60.855 | 60.855 | 60.855 | 0.0 | 99.02 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.081584 | 0.081584 | 0.081584 | 0.0 | 0.13 Output | 4.2915e-05 | 4.2915e-05 | 4.2915e-05 | 0.0 | 0.00 Modify | 0.47702 | 0.47702 | 0.47702 | 0.0 | 0.78 Other | | 0.04214 | | | 0.07 Nlocal: 8000 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6725 ave 6725 max 6725 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 275264 ave 275264 max 275264 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 275264 Ave neighs/atom = 34.408 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 313.12369960997, Press = -0.595101829641618 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.311 | 4.311 | 4.311 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 61000 -34044.32 -34044.32 -34363.717 -34363.717 308.9087 308.9087 160846.51 160846.51 -479.81982 -479.81982 62000 -34038.292 -34038.292 -34363.31 -34363.31 314.34513 314.34513 160844.81 160844.81 -437.72637 -437.72637 Loop time of 60.3758 on 1 procs for 1000 steps with 8000 atoms Performance: 1.431 ns/day, 16.771 hours/ns, 16.563 timesteps/s 70.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 59.775 | 59.775 | 59.775 | 0.0 | 99.01 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.061621 | 0.061621 | 0.061621 | 0.0 | 0.10 Output | 4.3869e-05 | 4.3869e-05 | 4.3869e-05 | 0.0 | 0.00 Modify | 0.47571 | 0.47571 | 0.47571 | 0.0 | 0.79 Other | | 0.063 | | | 0.10 Nlocal: 8000 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6725 ave 6725 max 6725 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 275068 ave 275068 max 275068 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 275068 Ave neighs/atom = 34.3835 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 313.138431286877, Press = -0.654466376669965 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.311 | 4.311 | 4.311 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 62000 -34038.292 -34038.292 -34363.31 -34363.31 314.34513 314.34513 160844.81 160844.81 -437.72637 -437.72637 63000 -34037.09 -34037.09 -34361.471 -34361.471 313.72935 313.72935 160887.51 160887.51 -662.76775 -662.76775 Loop time of 57.1425 on 1 procs for 1000 steps with 8000 atoms Performance: 1.512 ns/day, 15.873 hours/ns, 17.500 timesteps/s 74.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 56.498 | 56.498 | 56.498 | 0.0 | 98.87 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.1235 | 0.1235 | 0.1235 | 0.0 | 0.22 Output | 3.6001e-05 | 3.6001e-05 | 3.6001e-05 | 0.0 | 0.00 Modify | 0.47983 | 0.47983 | 0.47983 | 0.0 | 0.84 Other | | 0.04162 | | | 0.07 Nlocal: 8000 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6725 ave 6725 max 6725 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 275172 ave 275172 max 275172 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 275172 Ave neighs/atom = 34.3965 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 313.148074897976, Press = -0.626375224756699 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.311 | 4.311 | 4.311 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 63000 -34037.09 -34037.09 -34361.471 -34361.471 313.72935 313.72935 160887.51 160887.51 -662.76775 -662.76775 64000 -34032.776 -34032.776 -34355.533 -34355.533 312.15871 312.15871 160908.88 160908.88 -849.59362 -849.59362 Loop time of 58.8357 on 1 procs for 1000 steps with 8000 atoms Performance: 1.468 ns/day, 16.343 hours/ns, 16.996 timesteps/s 72.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 58.182 | 58.182 | 58.182 | 0.0 | 98.89 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.14261 | 0.14261 | 0.14261 | 0.0 | 0.24 Output | 4.3154e-05 | 4.3154e-05 | 4.3154e-05 | 0.0 | 0.00 Modify | 0.46887 | 0.46887 | 0.46887 | 0.0 | 0.80 Other | | 0.04184 | | | 0.07 Nlocal: 8000 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6725 ave 6725 max 6725 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 274942 ave 274942 max 274942 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 274942 Ave neighs/atom = 34.3678 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 313.186671348139, Press = -0.554421278867771 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.311 | 4.311 | 4.311 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 64000 -34032.776 -34032.776 -34355.533 -34355.533 312.15871 312.15871 160908.88 160908.88 -849.59362 -849.59362 65000 -34040.296 -34040.296 -34364.426 -34364.426 313.48632 313.48632 160880.4 160880.4 -645.33878 -645.33878 Loop time of 60.4061 on 1 procs for 1000 steps with 8000 atoms Performance: 1.430 ns/day, 16.779 hours/ns, 16.555 timesteps/s 70.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 59.711 | 59.711 | 59.711 | 0.0 | 98.85 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.082181 | 0.082181 | 0.082181 | 0.0 | 0.14 Output | 4.4107e-05 | 4.4107e-05 | 4.4107e-05 | 0.0 | 0.00 Modify | 0.57046 | 0.57046 | 0.57046 | 0.0 | 0.94 Other | | 0.04272 | | | 0.07 Nlocal: 8000 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6725 ave 6725 max 6725 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 275356 ave 275356 max 275356 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 275356 Ave neighs/atom = 34.4195 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 313.191470512293, Press = -0.456093721552977 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.311 | 4.311 | 4.311 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 65000 -34040.296 -34040.296 -34364.426 -34364.426 313.48632 313.48632 160880.4 160880.4 -645.33878 -645.33878 66000 -34038.651 -34038.651 -34359.976 -34359.976 310.77387 310.77387 160837.38 160837.38 -413.11065 -413.11065 Loop time of 62.3601 on 1 procs for 1000 steps with 8000 atoms Performance: 1.386 ns/day, 17.322 hours/ns, 16.036 timesteps/s 68.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 61.732 | 61.732 | 61.732 | 0.0 | 98.99 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.083948 | 0.083948 | 0.083948 | 0.0 | 0.13 Output | 4.5061e-05 | 4.5061e-05 | 4.5061e-05 | 0.0 | 0.00 Modify | 0.46128 | 0.46128 | 0.46128 | 0.0 | 0.74 Other | | 0.08298 | | | 0.13 Nlocal: 8000 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6725 ave 6725 max 6725 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 275096 ave 275096 max 275096 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 275096 Ave neighs/atom = 34.387 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 313.21465933598, Press = -0.285807594759816 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.311 | 4.311 | 4.311 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 66000 -34038.651 -34038.651 -34359.976 -34359.976 310.77387 310.77387 160837.38 160837.38 -413.11065 -413.11065 67000 -34041.93 -34041.93 -34367.079 -34367.079 314.47208 314.47208 160817.93 160817.93 -208.1379 -208.1379 Loop time of 57.2963 on 1 procs for 1000 steps with 8000 atoms Performance: 1.508 ns/day, 15.916 hours/ns, 17.453 timesteps/s 74.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 56.627 | 56.627 | 56.627 | 0.0 | 98.83 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.07338 | 0.07338 | 0.07338 | 0.0 | 0.13 Output | 4.6968e-05 | 4.6968e-05 | 4.6968e-05 | 0.0 | 0.00 Modify | 0.55296 | 0.55296 | 0.55296 | 0.0 | 0.97 Other | | 0.04267 | | | 0.07 Nlocal: 8000 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6725 ave 6725 max 6725 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 275102 ave 275102 max 275102 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 275102 Ave neighs/atom = 34.3877 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 313.206540710957, Press = -0.430698382830505 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.311 | 4.311 | 4.311 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 67000 -34041.93 -34041.93 -34367.079 -34367.079 314.47208 314.47208 160817.93 160817.93 -208.1379 -208.1379 68000 -34043.225 -34043.225 -34367.104 -34367.104 313.244 313.244 160798.91 160798.91 -145.91659 -145.91659 Loop time of 71.6952 on 1 procs for 1000 steps with 8000 atoms Performance: 1.205 ns/day, 19.915 hours/ns, 13.948 timesteps/s 58.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 70.895 | 70.895 | 70.895 | 0.0 | 98.88 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.079323 | 0.079323 | 0.079323 | 0.0 | 0.11 Output | 4.4107e-05 | 4.4107e-05 | 4.4107e-05 | 0.0 | 0.00 Modify | 0.62926 | 0.62926 | 0.62926 | 0.0 | 0.88 Other | | 0.09193 | | | 0.13 Nlocal: 8000 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6725 ave 6725 max 6725 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 274866 ave 274866 max 274866 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 274866 Ave neighs/atom = 34.3582 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 313.20139228866, Press = -0.378784090008763 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.311 | 4.311 | 4.311 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 68000 -34043.225 -34043.225 -34367.104 -34367.104 313.244 313.244 160798.91 160798.91 -145.91659 -145.91659 69000 -34038.379 -34038.379 -34360.619 -34360.619 311.65873 311.65873 160805.47 160805.47 -196.45597 -196.45597 Loop time of 79.91 on 1 procs for 1000 steps with 8000 atoms Performance: 1.081 ns/day, 22.197 hours/ns, 12.514 timesteps/s 52.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 79.082 | 79.082 | 79.082 | 0.0 | 98.96 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0807 | 0.0807 | 0.0807 | 0.0 | 0.10 Output | 3.4809e-05 | 3.4809e-05 | 3.4809e-05 | 0.0 | 0.00 Modify | 0.62799 | 0.62799 | 0.62799 | 0.0 | 0.79 Other | | 0.1192 | | | 0.15 Nlocal: 8000 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6725 ave 6725 max 6725 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 275108 ave 275108 max 275108 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 275108 Ave neighs/atom = 34.3885 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 313.175449830059, Press = -0.447091057892769 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.311 | 4.311 | 4.311 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 69000 -34038.379 -34038.379 -34360.619 -34360.619 311.65873 311.65873 160805.47 160805.47 -196.45597 -196.45597 70000 -34043.772 -34043.772 -34364.561 -34364.561 310.25518 310.25518 160817.34 160817.34 -276.31455 -276.31455 Loop time of 72.5862 on 1 procs for 1000 steps with 8000 atoms Performance: 1.190 ns/day, 20.163 hours/ns, 13.777 timesteps/s 57.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 71.854 | 71.854 | 71.854 | 0.0 | 98.99 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.11861 | 0.11861 | 0.11861 | 0.0 | 0.16 Output | 4.4107e-05 | 4.4107e-05 | 4.4107e-05 | 0.0 | 0.00 Modify | 0.55357 | 0.55357 | 0.55357 | 0.0 | 0.76 Other | | 0.05972 | | | 0.08 Nlocal: 8000 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6725 ave 6725 max 6725 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 275076 ave 275076 max 275076 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 275076 Ave neighs/atom = 34.3845 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 313.169460945925, Press = -0.537586022553606 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.311 | 4.311 | 4.311 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 70000 -34043.772 -34043.772 -34364.561 -34364.561 310.25518 310.25518 160817.34 160817.34 -276.31455 -276.31455 71000 -34038.587 -34038.587 -34359.618 -34359.618 310.48987 310.48987 160844.61 160844.61 -394.92545 -394.92545 Loop time of 77.4322 on 1 procs for 1000 steps with 8000 atoms Performance: 1.116 ns/day, 21.509 hours/ns, 12.915 timesteps/s 54.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 76.691 | 76.691 | 76.691 | 0.0 | 99.04 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.058654 | 0.058654 | 0.058654 | 0.0 | 0.08 Output | 4.4107e-05 | 4.4107e-05 | 4.4107e-05 | 0.0 | 0.00 Modify | 0.55216 | 0.55216 | 0.55216 | 0.0 | 0.71 Other | | 0.13 | | | 0.17 Nlocal: 8000 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6725 ave 6725 max 6725 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 274906 ave 274906 max 274906 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 274906 Ave neighs/atom = 34.3633 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 313.190491373181, Press = -0.520291653092359 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.311 | 4.311 | 4.311 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 71000 -34038.587 -34038.587 -34359.618 -34359.618 310.48987 310.48987 160844.61 160844.61 -394.92545 -394.92545 72000 -34044.581 -34044.581 -34368.907 -34368.907 313.6755 313.6755 160843.58 160843.58 -429.45271 -429.45271 Loop time of 75.3958 on 1 procs for 1000 steps with 8000 atoms Performance: 1.146 ns/day, 20.943 hours/ns, 13.263 timesteps/s 55.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 74.498 | 74.498 | 74.498 | 0.0 | 98.81 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.16796 | 0.16796 | 0.16796 | 0.0 | 0.22 Output | 4.2915e-05 | 4.2915e-05 | 4.2915e-05 | 0.0 | 0.00 Modify | 0.69068 | 0.69068 | 0.69068 | 0.0 | 0.92 Other | | 0.03919 | | | 0.05 Nlocal: 8000 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6725 ave 6725 max 6725 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 274942 ave 274942 max 274942 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 274942 Ave neighs/atom = 34.3678 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 313.197955496634, Press = -0.40945707305233 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.311 | 4.311 | 4.311 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 72000 -34044.581 -34044.581 -34368.907 -34368.907 313.6755 313.6755 160843.58 160843.58 -429.45271 -429.45271 73000 -34035.356 -34035.356 -34359.991 -34359.991 313.9751 313.9751 160854.83 160854.83 -446.92534 -446.92534 Loop time of 76.8056 on 1 procs for 1000 steps with 8000 atoms Performance: 1.125 ns/day, 21.335 hours/ns, 13.020 timesteps/s 54.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 76.089 | 76.089 | 76.089 | 0.0 | 99.07 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.11746 | 0.11746 | 0.11746 | 0.0 | 0.15 Output | 3.6001e-05 | 3.6001e-05 | 3.6001e-05 | 0.0 | 0.00 Modify | 0.56016 | 0.56016 | 0.56016 | 0.0 | 0.73 Other | | 0.03894 | | | 0.05 Nlocal: 8000 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6725 ave 6725 max 6725 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 274852 ave 274852 max 274852 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 274852 Ave neighs/atom = 34.3565 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 313.188126096035, Press = -0.252171870723682 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.311 | 4.311 | 4.311 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 73000 -34035.356 -34035.356 -34359.991 -34359.991 313.9751 313.9751 160854.83 160854.83 -446.92534 -446.92534 74000 -34040.066 -34040.066 -34364.235 -34364.235 313.52384 313.52384 160815.39 160815.39 -230.40965 -230.40965 Loop time of 77.3928 on 1 procs for 1000 steps with 8000 atoms Performance: 1.116 ns/day, 21.498 hours/ns, 12.921 timesteps/s 54.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 76.681 | 76.681 | 76.681 | 0.0 | 99.08 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.078618 | 0.078618 | 0.078618 | 0.0 | 0.10 Output | 4.6015e-05 | 4.6015e-05 | 4.6015e-05 | 0.0 | 0.00 Modify | 0.55327 | 0.55327 | 0.55327 | 0.0 | 0.71 Other | | 0.07969 | | | 0.10 Nlocal: 8000 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6725 ave 6725 max 6725 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 274946 ave 274946 max 274946 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 274946 Ave neighs/atom = 34.3683 Neighbor list builds = 0 Dangerous builds = 0 if "${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 160779.464352723 print "LAMMPS calculation completed" LAMMPS calculation completed quit 0