# periodic boundary conditions along all three dimensions boundary p p p # Set neighbor skin variable neigh_skin equal 2.0*${_u_distance} variable neigh_skin equal 2.0*1 neighbor ${neigh_skin} bin neighbor 2 bin # create a supercell with cubic lattice (fcc, bcc, sc, or diamond) # using 10*10*10 conventional (orthogonal) unit cells variable latticeconst_converted equal 3.56571938097477*${_u_distance} variable latticeconst_converted equal 3.56571938097477*1 lattice diamond ${latticeconst_converted} lattice diamond 3.56571938097477 Lattice spacing in x,y,z = 3.5657194 3.5657194 3.5657194 region simbox block 0 10 0 10 0 10 units lattice create_box 1 simbox Created orthogonal box = (0.0000000 0.0000000 0.0000000) to (35.657194 35.657194 35.657194) 1 by 1 by 1 MPI processor grid create_atoms 1 box Created 8000 atoms create_atoms CPU = 0.001 seconds variable mass_converted equal 12.0107*${_u_mass} variable mass_converted equal 12.0107*1 kim_interactions C #=== BEGIN kim_interactions ================================== pair_style kim Tersoff_LAMMPS_ErhartAlbe_2005SiII_SiC__MO_408791041969_003 pair_coeff * * C #=== END kim_interactions ==================================== mass 1 ${mass_converted} mass 1 12.0107 # initial volume variable v equal vol # assign formula variable V0 equal ${v} # evaluate initial value variable V0 equal 45335.8209841381 variable V0_metal equal ${V0}/(${_u_distance}*${_u_distance}*${_u_distance}) variable V0_metal equal 45335.8209841381/(${_u_distance}*${_u_distance}*${_u_distance}) variable V0_metal equal 45335.8209841381/(1*${_u_distance}*${_u_distance}) variable V0_metal equal 45335.8209841381/(1*1*${_u_distance}) variable V0_metal equal 45335.8209841381/(1*1*1) variable V0_metal_times1000 equal ${V0_metal}*1000 variable V0_metal_times1000 equal 45335.8209841381*1000 print "Initial system volume: ${V0_metal} Angstroms^3" Initial system volume: 45335.8209841381 Angstroms^3 # set the time step to 0.001 picoseconds variable timestep_converted equal 0.001*${_u_time} variable timestep_converted equal 0.001*1 timestep ${timestep_converted} timestep 0.001 variable temp_converted equal 293.15*${_u_temperature} variable temp_converted equal 293.15*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 293.15 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 293.15 ${temp_converted} ${Tdamp_converted} iso ${press_converted} ${press_converted} ${Pdamp_converted} fix ensemble all npt temp 293.15 293.15 ${Tdamp_converted} iso ${press_converted} ${press_converted} ${Pdamp_converted} fix ensemble all npt temp 293.15 293.15 0.1 iso ${press_converted} ${press_converted} ${Pdamp_converted} fix ensemble all npt temp 293.15 293.15 0.1 iso 0 ${press_converted} ${Pdamp_converted} fix ensemble all npt temp 293.15 293.15 0.1 iso 0 0 ${Pdamp_converted} fix ensemble all npt temp 293.15 293.15 0.1 iso 0 0 1 # compute the time averages of pressure, temperature, and volume, respectively # ignore the first 5000 timesteps variable etotal_metal equal etotal/${_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 "293.15 - 0.2" variable T_up equal "293.15 + 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 = 5.05 ghost atom cutoff = 5.05 binsize = 2.525, bins = 15 15 15 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, ghost, cut 5.05 pair build: full/bin/ghost stencil: full/ghost/bin/3d bin: standard Per MPI rank memory allocation (min/avg/max) = 11.57 | 11.57 | 11.57 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 0 -58682.456 -58682.456 -58985.559 -58985.559 293.15 293.15 45335.821 45335.821 7141.0351 7141.0351 1000 -58351.027 -58351.027 -58663.098 -58663.098 301.82304 301.82304 45540.585 45540.585 2534.6763 2534.6763 Loop time of 61.7764 on 1 procs for 1000 steps with 8000 atoms Performance: 1.399 ns/day, 17.160 hours/ns, 16.187 timesteps/s 81.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 61.335 | 61.335 | 61.335 | 0.0 | 99.29 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.056645 | 0.056645 | 0.056645 | 0.0 | 0.09 Output | 5.64e-05 | 5.64e-05 | 5.64e-05 | 0.0 | 0.00 Modify | 0.33281 | 0.33281 | 0.33281 | 0.0 | 0.54 Other | | 0.05175 | | | 0.08 Nlocal: 8000.00 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8601.00 ave 8601 max 8601 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 784000.0 ave 784000 max 784000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 784000 Ave neighs/atom = 98.000000 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 = ${P}" flag: Temp = 0, Press = 0 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 11.57 | 11.57 | 11.57 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 1000 -58351.027 -58351.027 -58663.098 -58663.098 301.82304 301.82304 45540.585 45540.585 2534.6763 2534.6763 2000 -58382.067 -58382.067 -58669.764 -58669.764 278.25028 278.25028 45557.364 45557.364 -70.464256 -70.464256 Loop time of 63.1012 on 1 procs for 1000 steps with 8000 atoms Performance: 1.369 ns/day, 17.528 hours/ns, 15.848 timesteps/s 82.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 62.6 | 62.6 | 62.6 | 0.0 | 99.21 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.078044 | 0.078044 | 0.078044 | 0.0 | 0.12 Output | 5.36e-05 | 5.36e-05 | 5.36e-05 | 0.0 | 0.00 Modify | 0.38934 | 0.38934 | 0.38934 | 0.0 | 0.62 Other | | 0.03396 | | | 0.05 Nlocal: 8000.00 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8601.00 ave 8601 max 8601 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 735554.0 ave 735554 max 735554 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 735554 Ave neighs/atom = 91.944250 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 0, Press = 0 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 11.57 | 11.57 | 11.57 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 2000 -58382.067 -58382.067 -58669.764 -58669.764 278.25028 278.25028 45557.364 45557.364 -70.464256 -70.464256 3000 -58369.354 -58369.354 -58679.071 -58679.071 299.5459 299.5459 45575.11 45575.11 -1608.798 -1608.798 Loop time of 61.5977 on 1 procs for 1000 steps with 8000 atoms Performance: 1.403 ns/day, 17.110 hours/ns, 16.234 timesteps/s 83.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 61.189 | 61.189 | 61.189 | 0.0 | 99.34 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.077332 | 0.077332 | 0.077332 | 0.0 | 0.13 Output | 4.47e-05 | 4.47e-05 | 4.47e-05 | 0.0 | 0.00 Modify | 0.2986 | 0.2986 | 0.2986 | 0.0 | 0.48 Other | | 0.03252 | | | 0.05 Nlocal: 8000.00 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8601.00 ave 8601 max 8601 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 734742.0 ave 734742 max 734742 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 734742 Ave neighs/atom = 91.842750 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 0, Press = 0 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 11.57 | 11.57 | 11.57 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 3000 -58369.354 -58369.354 -58679.071 -58679.071 299.5459 299.5459 45575.11 45575.11 -1608.798 -1608.798 4000 -58371.903 -58371.903 -58676.565 -58676.565 294.65783 294.65783 45575.521 45575.521 -1830.0209 -1830.0209 Loop time of 62.6182 on 1 procs for 1000 steps with 8000 atoms Performance: 1.380 ns/day, 17.394 hours/ns, 15.970 timesteps/s 82.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 62.139 | 62.139 | 62.139 | 0.0 | 99.23 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.077879 | 0.077879 | 0.077879 | 0.0 | 0.12 Output | 5.02e-05 | 5.02e-05 | 5.02e-05 | 0.0 | 0.00 Modify | 0.34888 | 0.34888 | 0.34888 | 0.0 | 0.56 Other | | 0.05251 | | | 0.08 Nlocal: 8000.00 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8601.00 ave 8601 max 8601 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 733910.0 ave 733910 max 733910 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 733910 Ave neighs/atom = 91.738750 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 0, Press = 0 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 11.57 | 11.57 | 11.57 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 4000 -58371.903 -58371.903 -58676.565 -58676.565 294.65783 294.65783 45575.521 45575.521 -1830.0209 -1830.0209 5000 -58376.786 -58376.786 -58670.731 -58670.731 284.29245 284.29245 45564.736 45564.736 -801.65643 -801.65643 Loop time of 60.9977 on 1 procs for 1000 steps with 8000 atoms Performance: 1.416 ns/day, 16.944 hours/ns, 16.394 timesteps/s 85.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 60.585 | 60.585 | 60.585 | 0.0 | 99.32 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.058024 | 0.058024 | 0.058024 | 0.0 | 0.10 Output | 3.56e-05 | 3.56e-05 | 3.56e-05 | 0.0 | 0.00 Modify | 0.32056 | 0.32056 | 0.32056 | 0.0 | 0.53 Other | | 0.03385 | | | 0.06 Nlocal: 8000.00 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8601.00 ave 8601 max 8601 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 733924.0 ave 733924 max 733924 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 733924 Ave neighs/atom = 91.740500 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 292.017514684986, Press = 952.726745516647 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 11.57 | 11.57 | 11.57 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 5000 -58376.786 -58376.786 -58670.731 -58670.731 284.29245 284.29245 45564.736 45564.736 -801.65643 -801.65643 6000 -58367.109 -58367.109 -58671.744 -58671.744 294.63209 294.63209 45534.314 45534.314 2513.597 2513.597 Loop time of 61.0293 on 1 procs for 1000 steps with 8000 atoms Performance: 1.416 ns/day, 16.953 hours/ns, 16.386 timesteps/s 84.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 60.574 | 60.574 | 60.574 | 0.0 | 99.25 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.057718 | 0.057718 | 0.057718 | 0.0 | 0.09 Output | 4.47e-05 | 4.47e-05 | 4.47e-05 | 0.0 | 0.00 Modify | 0.34541 | 0.34541 | 0.34541 | 0.0 | 0.57 Other | | 0.05245 | | | 0.09 Nlocal: 8000.00 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8601.00 ave 8601 max 8601 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 734334.0 ave 734334 max 734334 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 734334 Ave neighs/atom = 91.791750 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 292.774095655423, Press = 130.587599802232 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 11.57 | 11.57 | 11.57 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 6000 -58367.109 -58367.109 -58671.744 -58671.744 294.63209 294.63209 45534.314 45534.314 2513.597 2513.597 7000 -58378.157 -58378.157 -58678.384 -58678.384 290.36833 290.36833 45513.267 45513.267 4191.0484 4191.0484 Loop time of 60.8739 on 1 procs for 1000 steps with 8000 atoms Performance: 1.419 ns/day, 16.909 hours/ns, 16.427 timesteps/s 85.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 60.478 | 60.478 | 60.478 | 0.0 | 99.35 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.058032 | 0.058032 | 0.058032 | 0.0 | 0.10 Output | 4.35e-05 | 4.35e-05 | 4.35e-05 | 0.0 | 0.00 Modify | 0.30541 | 0.30541 | 0.30541 | 0.0 | 0.50 Other | | 0.03247 | | | 0.05 Nlocal: 8000.00 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8601.00 ave 8601 max 8601 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 735876.0 ave 735876 max 735876 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 735876 Ave neighs/atom = 91.984500 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 292.962367458802, Press = 30.3316425461512 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 11.57 | 11.57 | 11.57 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 7000 -58378.157 -58378.157 -58678.384 -58678.384 290.36833 290.36833 45513.267 45513.267 4191.0484 4191.0484 8000 -58368.773 -58368.773 -58673.771 -58673.771 294.98297 294.98297 45547.006 45547.006 1202.9128 1202.9128 Loop time of 56.325 on 1 procs for 1000 steps with 8000 atoms Performance: 1.534 ns/day, 15.646 hours/ns, 17.754 timesteps/s 92.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 55.887 | 55.887 | 55.887 | 0.0 | 99.22 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.058021 | 0.058021 | 0.058021 | 0.0 | 0.10 Output | 4.39e-05 | 4.39e-05 | 4.39e-05 | 0.0 | 0.00 Modify | 0.34758 | 0.34758 | 0.34758 | 0.0 | 0.62 Other | | 0.03257 | | | 0.06 Nlocal: 8000.00 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8601.00 ave 8601 max 8601 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 736516.0 ave 736516 max 736516 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 736516 Ave neighs/atom = 92.064500 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 293.088015020995, Press = 6.86134942508895 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 11.57 | 11.57 | 11.57 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 8000 -58368.773 -58368.773 -58673.771 -58673.771 294.98297 294.98297 45547.006 45547.006 1202.9128 1202.9128 9000 -58374.391 -58374.391 -58675.538 -58675.538 291.25818 291.25818 45561.745 45561.745 -426.4827 -426.4827 Loop time of 51.0518 on 1 procs for 1000 steps with 8000 atoms Performance: 1.692 ns/day, 14.181 hours/ns, 19.588 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 50.66 | 50.66 | 50.66 | 0.0 | 99.23 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.056863 | 0.056863 | 0.056863 | 0.0 | 0.11 Output | 4.37e-05 | 4.37e-05 | 4.37e-05 | 0.0 | 0.00 Modify | 0.30268 | 0.30268 | 0.30268 | 0.0 | 0.59 Other | | 0.03226 | | | 0.06 Nlocal: 8000.00 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8601.00 ave 8601 max 8601 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 735154.0 ave 735154 max 735154 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 735154 Ave neighs/atom = 91.894250 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 293.014198002773, Press = 3.5819342230809 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 11.57 | 11.57 | 11.57 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 9000 -58374.391 -58374.391 -58675.538 -58675.538 291.25818 291.25818 45561.745 45561.745 -426.4827 -426.4827 10000 -58375.716 -58375.716 -58671.003 -58671.003 285.59067 285.59067 45574.343 45574.343 -1771.8624 -1771.8624 Loop time of 51.7833 on 1 procs for 1000 steps with 8000 atoms Performance: 1.668 ns/day, 14.384 hours/ns, 19.311 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 51.388 | 51.388 | 51.388 | 0.0 | 99.24 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.05756 | 0.05756 | 0.05756 | 0.0 | 0.11 Output | 3.54e-05 | 3.54e-05 | 3.54e-05 | 0.0 | 0.00 Modify | 0.30531 | 0.30531 | 0.30531 | 0.0 | 0.59 Other | | 0.03243 | | | 0.06 Nlocal: 8000.00 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8601.00 ave 8601 max 8601 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 734582.0 ave 734582 max 734582 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 734582 Ave neighs/atom = 91.822750 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 293.108868217482, Press = 4.22652076108819 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 11.57 | 11.57 | 11.57 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 10000 -58375.716 -58375.716 -58671.003 -58671.003 285.59067 285.59067 45574.343 45574.343 -1771.8624 -1771.8624 11000 -58368.861 -58368.861 -58678.915 -58678.915 299.87289 299.87289 45587.669 45587.669 -2909.8744 -2909.8744 Loop time of 51.5589 on 1 procs for 1000 steps with 8000 atoms Performance: 1.676 ns/day, 14.322 hours/ns, 19.395 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 51.161 | 51.161 | 51.161 | 0.0 | 99.23 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.057437 | 0.057437 | 0.057437 | 0.0 | 0.11 Output | 4.36e-05 | 4.36e-05 | 4.36e-05 | 0.0 | 0.00 Modify | 0.30828 | 0.30828 | 0.30828 | 0.0 | 0.60 Other | | 0.0325 | | | 0.06 Nlocal: 8000.00 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8601.00 ave 8601 max 8601 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 733898.0 ave 733898 max 733898 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 733898 Ave neighs/atom = 91.737250 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 292.998684761233, Press = 12.1735048163206 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 11.57 | 11.57 | 11.57 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 11000 -58368.861 -58368.861 -58678.915 -58678.915 299.87289 299.87289 45587.669 45587.669 -2909.8744 -2909.8744 12000 -58377.432 -58377.432 -58677.537 -58677.537 290.25029 290.25029 45562.304 45562.304 -661.41408 -661.41408 Loop time of 49.5961 on 1 procs for 1000 steps with 8000 atoms Performance: 1.742 ns/day, 13.777 hours/ns, 20.163 timesteps/s 99.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 49.207 | 49.207 | 49.207 | 0.0 | 99.22 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.056411 | 0.056411 | 0.056411 | 0.0 | 0.11 Output | 4.43e-05 | 4.43e-05 | 4.43e-05 | 0.0 | 0.00 Modify | 0.3006 | 0.3006 | 0.3006 | 0.0 | 0.61 Other | | 0.03191 | | | 0.06 Nlocal: 8000.00 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8601.00 ave 8601 max 8601 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 733618.0 ave 733618 max 733618 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 733618 Ave neighs/atom = 91.702250 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 292.961685807809, Press = 20.4618033136143 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 11.57 | 11.57 | 11.57 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 12000 -58377.432 -58377.432 -58677.537 -58677.537 290.25029 290.25029 45562.304 45562.304 -661.41408 -661.41408 13000 -58370.161 -58370.161 -58677.138 -58677.138 296.89718 296.89718 45536.862 45536.862 2159.3257 2159.3257 Loop time of 44.2606 on 1 procs for 1000 steps with 8000 atoms Performance: 1.952 ns/day, 12.295 hours/ns, 22.593 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 43.892 | 43.892 | 43.892 | 0.0 | 99.17 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.053011 | 0.053011 | 0.053011 | 0.0 | 0.12 Output | 3.63e-05 | 3.63e-05 | 3.63e-05 | 0.0 | 0.00 Modify | 0.28541 | 0.28541 | 0.28541 | 0.0 | 0.64 Other | | 0.02987 | | | 0.07 Nlocal: 8000.00 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8601.00 ave 8601 max 8601 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 734580.0 ave 734580 max 734580 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 734580 Ave neighs/atom = 91.822500 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 292.849785586103, Press = 13.8867125585454 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 11.57 | 11.57 | 11.57 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 13000 -58370.161 -58370.161 -58677.138 -58677.138 296.89718 296.89718 45536.862 45536.862 2159.3257 2159.3257 14000 -58382.127 -58382.127 -58683.649 -58683.649 291.62039 291.62039 45524.272 45524.272 2943.3537 2943.3537 Loop time of 43.5889 on 1 procs for 1000 steps with 8000 atoms Performance: 1.982 ns/day, 12.108 hours/ns, 22.942 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 43.224 | 43.224 | 43.224 | 0.0 | 99.16 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.052604 | 0.052604 | 0.052604 | 0.0 | 0.12 Output | 4.44e-05 | 4.44e-05 | 4.44e-05 | 0.0 | 0.00 Modify | 0.28277 | 0.28277 | 0.28277 | 0.0 | 0.65 Other | | 0.02952 | | | 0.07 Nlocal: 8000.00 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8601.00 ave 8601 max 8601 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 735378.0 ave 735378 max 735378 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 735378 Ave neighs/atom = 91.922250 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 292.830840443568, Press = 5.32410533790844 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 11.57 | 11.57 | 11.57 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 14000 -58382.127 -58382.127 -58683.649 -58683.649 291.62039 291.62039 45524.272 45524.272 2943.3537 2943.3537 15000 -58370.219 -58370.219 -58670.297 -58670.297 290.22436 290.22436 45543.676 45543.676 1545.1069 1545.1069 Loop time of 42.18 on 1 procs for 1000 steps with 8000 atoms Performance: 2.048 ns/day, 11.717 hours/ns, 23.708 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 41.821 | 41.821 | 41.821 | 0.0 | 99.15 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.051288 | 0.051288 | 0.051288 | 0.0 | 0.12 Output | 3.56e-05 | 3.56e-05 | 3.56e-05 | 0.0 | 0.00 Modify | 0.27878 | 0.27878 | 0.27878 | 0.0 | 0.66 Other | | 0.02888 | | | 0.07 Nlocal: 8000.00 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8601.00 ave 8601 max 8601 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 736086.0 ave 736086 max 736086 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 736086 Ave neighs/atom = 92.010750 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 292.762488348227, Press = 0.283275483050559 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 11.57 | 11.57 | 11.57 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 15000 -58370.219 -58370.219 -58670.297 -58670.297 290.22436 290.22436 45543.676 45543.676 1545.1069 1545.1069 16000 -58374.076 -58374.076 -58677.29 -58677.29 293.25756 293.25756 45564.081 45564.081 -570.88336 -570.88336 Loop time of 42.3549 on 1 procs for 1000 steps with 8000 atoms Performance: 2.040 ns/day, 11.765 hours/ns, 23.610 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 41.995 | 41.995 | 41.995 | 0.0 | 99.15 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.051452 | 0.051452 | 0.051452 | 0.0 | 0.12 Output | 4.39e-05 | 4.39e-05 | 4.39e-05 | 0.0 | 0.00 Modify | 0.2793 | 0.2793 | 0.2793 | 0.0 | 0.66 Other | | 0.02893 | | | 0.07 Nlocal: 8000.00 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8601.00 ave 8601 max 8601 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 735148.0 ave 735148 max 735148 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 735148 Ave neighs/atom = 91.893500 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 292.749887552865, Press = -1.18149880057085 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 11.57 | 11.57 | 11.57 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 16000 -58374.076 -58374.076 -58677.29 -58677.29 293.25756 293.25756 45564.081 45564.081 -570.88336 -570.88336 17000 -58368.582 -58368.582 -58670.591 -58670.591 292.09161 292.09161 45587.818 45587.818 -2639.6584 -2639.6584 Loop time of 42.8865 on 1 procs for 1000 steps with 8000 atoms Performance: 2.015 ns/day, 11.913 hours/ns, 23.317 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 42.524 | 42.524 | 42.524 | 0.0 | 99.15 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.052109 | 0.052109 | 0.052109 | 0.0 | 0.12 Output | 4.4e-05 | 4.4e-05 | 4.4e-05 | 0.0 | 0.00 Modify | 0.28115 | 0.28115 | 0.28115 | 0.0 | 0.66 Other | | 0.02935 | | | 0.07 Nlocal: 8000.00 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8601.00 ave 8601 max 8601 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 734654.0 ave 734654 max 734654 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 734654 Ave neighs/atom = 91.831750 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 292.799664081171, Press = 0.593477511878348 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 11.57 | 11.57 | 11.57 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 17000 -58368.582 -58368.582 -58670.591 -58670.591 292.09161 292.09161 45587.818 45587.818 -2639.6584 -2639.6584 18000 -58374.926 -58374.926 -58674.721 -58674.721 289.95034 289.95034 45593.393 45593.393 -3546.8548 -3546.8548 Loop time of 43.5016 on 1 procs for 1000 steps with 8000 atoms Performance: 1.986 ns/day, 12.084 hours/ns, 22.988 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 43.136 | 43.136 | 43.136 | 0.0 | 99.16 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.052233 | 0.052233 | 0.052233 | 0.0 | 0.12 Output | 3.84e-05 | 3.84e-05 | 3.84e-05 | 0.0 | 0.00 Modify | 0.28362 | 0.28362 | 0.28362 | 0.0 | 0.65 Other | | 0.02958 | | | 0.07 Nlocal: 8000.00 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8601.00 ave 8601 max 8601 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 733732.0 ave 733732 max 733732 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 733732 Ave neighs/atom = 91.716500 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 292.879685699445, Press = 5.770293189796 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 11.57 | 11.57 | 11.57 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 18000 -58374.926 -58374.926 -58674.721 -58674.721 289.95034 289.95034 45593.393 45593.393 -3546.8548 -3546.8548 19000 -58369.939 -58369.939 -58673.114 -58673.114 293.21904 293.21904 45570.387 45570.387 -1169.156 -1169.156 Loop time of 42.3443 on 1 procs for 1000 steps with 8000 atoms Performance: 2.040 ns/day, 11.762 hours/ns, 23.616 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 41.984 | 41.984 | 41.984 | 0.0 | 99.15 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.051748 | 0.051748 | 0.051748 | 0.0 | 0.12 Output | 4.32e-05 | 4.32e-05 | 4.32e-05 | 0.0 | 0.00 Modify | 0.27974 | 0.27974 | 0.27974 | 0.0 | 0.66 Other | | 0.02895 | | | 0.07 Nlocal: 8000.00 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8601.00 ave 8601 max 8601 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 733460.0 ave 733460 max 733460 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 733460 Ave neighs/atom = 91.682500 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 292.969439088628, Press = 9.28381768719215 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 11.57 | 11.57 | 11.57 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 19000 -58369.939 -58369.939 -58673.114 -58673.114 293.21904 293.21904 45570.387 45570.387 -1169.156 -1169.156 20000 -58378.356 -58378.356 -58676.113 -58676.113 287.97983 287.97983 45543.054 45543.054 1310.5004 1310.5004 Loop time of 44.2656 on 1 procs for 1000 steps with 8000 atoms Performance: 1.952 ns/day, 12.296 hours/ns, 22.591 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 43.897 | 43.897 | 43.897 | 0.0 | 99.17 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.053762 | 0.053762 | 0.053762 | 0.0 | 0.12 Output | 3.6e-05 | 3.6e-05 | 3.6e-05 | 0.0 | 0.00 Modify | 0.28454 | 0.28454 | 0.28454 | 0.0 | 0.64 Other | | 0.02975 | | | 0.07 Nlocal: 8000.00 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8601.00 ave 8601 max 8601 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 734318.0 ave 734318 max 734318 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 734318 Ave neighs/atom = 91.789750 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 292.953648713232, Press = 5.86625720181452 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 11.57 | 11.57 | 11.57 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 20000 -58378.356 -58378.356 -58676.113 -58676.113 287.97983 287.97983 45543.054 45543.054 1310.5004 1310.5004 21000 -58372.251 -58372.251 -58676.207 -58676.207 293.97471 293.97471 45545.144 45545.144 1392.8212 1392.8212 Loop time of 41.993 on 1 procs for 1000 steps with 8000 atoms Performance: 2.057 ns/day, 11.665 hours/ns, 23.813 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 41.632 | 41.632 | 41.632 | 0.0 | 99.14 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.051497 | 0.051497 | 0.051497 | 0.0 | 0.12 Output | 5.39e-05 | 5.39e-05 | 5.39e-05 | 0.0 | 0.00 Modify | 0.28014 | 0.28014 | 0.28014 | 0.0 | 0.67 Other | | 0.0289 | | | 0.07 Nlocal: 8000.00 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8601.00 ave 8601 max 8601 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 735280.0 ave 735280 max 735280 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 735280 Ave neighs/atom = 91.910000 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 292.946755885796, Press = 3.42076638593 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 11.57 | 11.57 | 11.57 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 21000 -58372.251 -58372.251 -58676.207 -58676.207 293.97471 293.97471 45545.144 45545.144 1392.8212 1392.8212 22000 -58376.274 -58376.274 -58674.785 -58674.785 288.70863 288.70863 45547.511 45547.511 898.68286 898.68286 Loop time of 41.2007 on 1 procs for 1000 steps with 8000 atoms Performance: 2.097 ns/day, 11.445 hours/ns, 24.271 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 40.845 | 40.845 | 40.845 | 0.0 | 99.14 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.050644 | 0.050644 | 0.050644 | 0.0 | 0.12 Output | 4.47e-05 | 4.47e-05 | 4.47e-05 | 0.0 | 0.00 Modify | 0.2761 | 0.2761 | 0.2761 | 0.0 | 0.67 Other | | 0.02855 | | | 0.07 Nlocal: 8000.00 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8601.00 ave 8601 max 8601 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 735266.0 ave 735266 max 735266 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 735266 Ave neighs/atom = 91.908250 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 292.859941359619, Press = 2.03616167069327 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 11.57 | 11.57 | 11.57 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 22000 -58376.274 -58376.274 -58674.785 -58674.785 288.70863 288.70863 45547.511 45547.511 898.68286 898.68286 23000 -58373.428 -58373.428 -58678.796 -58678.796 295.34086 295.34086 45557.646 45557.646 123.00687 123.00687 Loop time of 39.4292 on 1 procs for 1000 steps with 8000 atoms Performance: 2.191 ns/day, 10.953 hours/ns, 25.362 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 39.081 | 39.081 | 39.081 | 0.0 | 99.12 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.049268 | 0.049268 | 0.049268 | 0.0 | 0.12 Output | 3.59e-05 | 3.59e-05 | 3.59e-05 | 0.0 | 0.00 Modify | 0.27077 | 0.27077 | 0.27077 | 0.0 | 0.69 Other | | 0.02765 | | | 0.07 Nlocal: 8000.00 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8601.00 ave 8601 max 8601 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 734956.0 ave 734956 max 734956 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 734956 Ave neighs/atom = 91.869500 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 292.865547054614, Press = -0.974414353704189 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 11.57 | 11.57 | 11.57 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 23000 -58373.428 -58373.428 -58678.796 -58678.796 295.34086 295.34086 45557.646 45557.646 123.00687 123.00687 24000 -58371.353 -58371.353 -58674.576 -58674.576 293.26671 293.26671 45595.646 45595.646 -3603.1286 -3603.1286 Loop time of 40.0707 on 1 procs for 1000 steps with 8000 atoms Performance: 2.156 ns/day, 11.131 hours/ns, 24.956 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 39.72 | 39.72 | 39.72 | 0.0 | 99.13 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.049658 | 0.049658 | 0.049658 | 0.0 | 0.12 Output | 3.6e-05 | 3.6e-05 | 3.6e-05 | 0.0 | 0.00 Modify | 0.27256 | 0.27256 | 0.27256 | 0.0 | 0.68 Other | | 0.02794 | | | 0.07 Nlocal: 8000.00 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8601.00 ave 8601 max 8601 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 734758.0 ave 734758 max 734758 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 734758 Ave neighs/atom = 91.844750 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 292.800422803097, Press = -1.70429580031355 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 11.57 | 11.57 | 11.57 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 24000 -58371.353 -58371.353 -58674.576 -58674.576 293.26671 293.26671 45595.646 45595.646 -3603.1286 -3603.1286 25000 -58377.753 -58377.753 -58679.773 -58679.773 292.10264 292.10264 45588.277 45588.277 -2987.4795 -2987.4795 Loop time of 41.7869 on 1 procs for 1000 steps with 8000 atoms Performance: 2.068 ns/day, 11.607 hours/ns, 23.931 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 41.43 | 41.43 | 41.43 | 0.0 | 99.15 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.050657 | 0.050657 | 0.050657 | 0.0 | 0.12 Output | 3.59e-05 | 3.59e-05 | 3.59e-05 | 0.0 | 0.00 Modify | 0.27782 | 0.27782 | 0.27782 | 0.0 | 0.66 Other | | 0.02862 | | | 0.07 Nlocal: 8000.00 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8601.00 ave 8601 max 8601 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 733302.0 ave 733302 max 733302 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 733302 Ave neighs/atom = 91.662750 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 292.801173104929, Press = 2.56048803481097 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 11.57 | 11.57 | 11.57 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 25000 -58377.753 -58377.753 -58679.773 -58679.773 292.10264 292.10264 45588.277 45588.277 -2987.4795 -2987.4795 26000 -58367.435 -58367.435 -58676.203 -58676.203 298.629 298.629 45573.569 45573.569 -1417.8663 -1417.8663 Loop time of 39.6037 on 1 procs for 1000 steps with 8000 atoms Performance: 2.182 ns/day, 11.001 hours/ns, 25.250 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 39.255 | 39.255 | 39.255 | 0.0 | 99.12 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.049573 | 0.049573 | 0.049573 | 0.0 | 0.13 Output | 3.59e-05 | 3.59e-05 | 3.59e-05 | 0.0 | 0.00 Modify | 0.27167 | 0.27167 | 0.27167 | 0.0 | 0.69 Other | | 0.02787 | | | 0.07 Nlocal: 8000.00 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8601.00 ave 8601 max 8601 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 733672.0 ave 733672 max 733672 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 733672 Ave neighs/atom = 91.709000 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 292.804624123087, Press = 3.84568701391987 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 11.57 | 11.57 | 11.57 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 26000 -58367.435 -58367.435 -58676.203 -58676.203 298.629 298.629 45573.569 45573.569 -1417.8663 -1417.8663 27000 -58371.906 -58371.906 -58678.4 -58678.4 296.42934 296.42934 45556.595 45556.595 74.75787 74.75787 Loop time of 40.8955 on 1 procs for 1000 steps with 8000 atoms Performance: 2.113 ns/day, 11.360 hours/ns, 24.453 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 40.541 | 40.541 | 40.541 | 0.0 | 99.13 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.049911 | 0.049911 | 0.049911 | 0.0 | 0.12 Output | 4.34e-05 | 4.34e-05 | 4.34e-05 | 0.0 | 0.00 Modify | 0.2762 | 0.2762 | 0.2762 | 0.0 | 0.68 Other | | 0.02844 | | | 0.07 Nlocal: 8000.00 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8601.00 ave 8601 max 8601 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 734274.0 ave 734274 max 734274 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 734274 Ave neighs/atom = 91.784250 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 292.801546577004, Press = 4.0477620040466 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 11.57 | 11.57 | 11.57 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 27000 -58371.906 -58371.906 -58678.4 -58678.4 296.42934 296.42934 45556.595 45556.595 74.75787 74.75787 28000 -58376.314 -58376.314 -58676.224 -58676.224 290.06192 290.06192 45539.058 45539.058 1647.6959 1647.6959 Loop time of 38.7661 on 1 procs for 1000 steps with 8000 atoms Performance: 2.229 ns/day, 10.768 hours/ns, 25.796 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 38.42 | 38.42 | 38.42 | 0.0 | 99.11 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.049213 | 0.049213 | 0.049213 | 0.0 | 0.13 Output | 3.54e-05 | 3.54e-05 | 3.54e-05 | 0.0 | 0.00 Modify | 0.26942 | 0.26942 | 0.26942 | 0.0 | 0.69 Other | | 0.0274 | | | 0.07 Nlocal: 8000.00 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8601.00 ave 8601 max 8601 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 734630.0 ave 734630 max 734630 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 734630 Ave neighs/atom = 91.828750 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 292.792534969984, Press = 3.78734044302813 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 11.57 | 11.57 | 11.57 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 28000 -58376.314 -58376.314 -58676.224 -58676.224 290.06192 290.06192 45539.058 45539.058 1647.6959 1647.6959 29000 -58370.983 -58370.983 -58677.579 -58677.579 296.52848 296.52848 45505.98 45505.98 4853.6834 4853.6834 Loop time of 40.0945 on 1 procs for 1000 steps with 8000 atoms Performance: 2.155 ns/day, 11.137 hours/ns, 24.941 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 39.742 | 39.742 | 39.742 | 0.0 | 99.12 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.049622 | 0.049622 | 0.049622 | 0.0 | 0.12 Output | 3.53e-05 | 3.53e-05 | 3.53e-05 | 0.0 | 0.00 Modify | 0.27468 | 0.27468 | 0.27468 | 0.0 | 0.69 Other | | 0.02803 | | | 0.07 Nlocal: 8000.00 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8601.00 ave 8601 max 8601 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 735778.0 ave 735778 max 735778 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 735778 Ave neighs/atom = 91.972250 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 292.773681928291, Press = 1.92302221357501 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 11.57 | 11.57 | 11.57 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 29000 -58370.983 -58370.983 -58677.579 -58677.579 296.52848 296.52848 45505.98 45505.98 4853.6834 4853.6834 30000 -58378.017 -58378.017 -58680.978 -58680.978 293.01245 293.01245 45533.273 45533.273 2162.2333 2162.2333 Loop time of 40.0219 on 1 procs for 1000 steps with 8000 atoms Performance: 2.159 ns/day, 11.117 hours/ns, 24.986 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 39.672 | 39.672 | 39.672 | 0.0 | 99.13 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.04936 | 0.04936 | 0.04936 | 0.0 | 0.12 Output | 3.55e-05 | 3.55e-05 | 3.55e-05 | 0.0 | 0.00 Modify | 0.27221 | 0.27221 | 0.27221 | 0.0 | 0.68 Other | | 0.02789 | | | 0.07 Nlocal: 8000.00 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8601.00 ave 8601 max 8601 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 736946.0 ave 736946 max 736946 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 736946 Ave neighs/atom = 92.118250 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 292.775862582615, Press = -1.1575172452112 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 11.57 | 11.57 | 11.57 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 30000 -58378.017 -58378.017 -58680.978 -58680.978 293.01245 293.01245 45533.273 45533.273 2162.2333 2162.2333 31000 -58373.233 -58373.233 -58673.47 -58673.47 290.37836 290.37836 45565.829 45565.829 -846.65284 -846.65284 Loop time of 41.0561 on 1 procs for 1000 steps with 8000 atoms Performance: 2.104 ns/day, 11.404 hours/ns, 24.357 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 40.701 | 40.701 | 40.701 | 0.0 | 99.14 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.050175 | 0.050175 | 0.050175 | 0.0 | 0.12 Output | 3.55e-05 | 3.55e-05 | 3.55e-05 | 0.0 | 0.00 Modify | 0.27593 | 0.27593 | 0.27593 | 0.0 | 0.67 Other | | 0.02845 | | | 0.07 Nlocal: 8000.00 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8601.00 ave 8601 max 8601 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 735622.0 ave 735622 max 735622 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 735622 Ave neighs/atom = 91.952750 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 292.72770674858, Press = 0.0329292235402036 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 11.57 | 11.57 | 11.57 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 31000 -58373.233 -58373.233 -58673.47 -58673.47 290.37836 290.37836 45565.829 45565.829 -846.65284 -846.65284 32000 -58377.005 -58377.005 -58676.748 -58676.748 289.90037 289.90037 45577.004 45577.004 -1943.3663 -1943.3663 Loop time of 40.6353 on 1 procs for 1000 steps with 8000 atoms Performance: 2.126 ns/day, 11.288 hours/ns, 24.609 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 40.282 | 40.282 | 40.282 | 0.0 | 99.13 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0502 | 0.0502 | 0.0502 | 0.0 | 0.12 Output | 3.56e-05 | 3.56e-05 | 3.56e-05 | 0.0 | 0.00 Modify | 0.27443 | 0.27443 | 0.27443 | 0.0 | 0.68 Other | | 0.02827 | | | 0.07 Nlocal: 8000.00 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8601.00 ave 8601 max 8601 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 734400.0 ave 734400 max 734400 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 734400 Ave neighs/atom = 91.800000 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 292.732219603595, Press = 1.15683480670731 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 11.57 | 11.57 | 11.57 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 32000 -58377.005 -58377.005 -58676.748 -58676.748 289.90037 289.90037 45577.004 45577.004 -1943.3663 -1943.3663 33000 -58369.608 -58369.608 -58673.402 -58673.402 293.8184 293.8184 45577.673 45577.673 -1854.1938 -1854.1938 Loop time of 40.2369 on 1 procs for 1000 steps with 8000 atoms Performance: 2.147 ns/day, 11.177 hours/ns, 24.853 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 39.885 | 39.885 | 39.885 | 0.0 | 99.12 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.050128 | 0.050128 | 0.050128 | 0.0 | 0.12 Output | 4.5e-05 | 4.5e-05 | 4.5e-05 | 0.0 | 0.00 Modify | 0.27393 | 0.27393 | 0.27393 | 0.0 | 0.68 Other | | 0.0281 | | | 0.07 Nlocal: 8000.00 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8601.00 ave 8601 max 8601 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 733852.0 ave 733852 max 733852 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 733852 Ave neighs/atom = 91.731500 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 292.705730665322, Press = 2.65568890194355 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 11.57 | 11.57 | 11.57 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 33000 -58369.608 -58369.608 -58673.402 -58673.402 293.8184 293.8184 45577.673 45577.673 -1854.1938 -1854.1938 34000 -58371.873 -58371.873 -58675.507 -58675.507 293.66434 293.66434 45558.669 45558.669 82.947008 82.947008 Loop time of 40.8891 on 1 procs for 1000 steps with 8000 atoms Performance: 2.113 ns/day, 11.358 hours/ns, 24.456 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 40.536 | 40.536 | 40.536 | 0.0 | 99.14 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.050015 | 0.050015 | 0.050015 | 0.0 | 0.12 Output | 3.58e-05 | 3.58e-05 | 3.58e-05 | 0.0 | 0.00 Modify | 0.27471 | 0.27471 | 0.27471 | 0.0 | 0.67 Other | | 0.02832 | | | 0.07 Nlocal: 8000.00 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8601.00 ave 8601 max 8601 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 733796.0 ave 733796 max 733796 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 733796 Ave neighs/atom = 91.724500 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 292.711404678521, Press = 5.19349995248449 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 11.57 | 11.57 | 11.57 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 34000 -58371.873 -58371.873 -58675.507 -58675.507 293.66434 293.66434 45558.669 45558.669 82.947008 82.947008 35000 -58376.904 -58376.904 -58681.563 -58681.563 294.65565 294.65565 45504.98 45504.98 4720.5463 4720.5463 Loop time of 40.7299 on 1 procs for 1000 steps with 8000 atoms Performance: 2.121 ns/day, 11.314 hours/ns, 24.552 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 40.376 | 40.376 | 40.376 | 0.0 | 99.13 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.050235 | 0.050235 | 0.050235 | 0.0 | 0.12 Output | 4.52e-05 | 4.52e-05 | 4.52e-05 | 0.0 | 0.00 Modify | 0.27525 | 0.27525 | 0.27525 | 0.0 | 0.68 Other | | 0.0283 | | | 0.07 Nlocal: 8000.00 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8601.00 ave 8601 max 8601 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 734784.0 ave 734784 max 734784 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 734784 Ave neighs/atom = 91.848000 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 292.730845613409, Press = 5.02176207330545 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 11.57 | 11.57 | 11.57 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 35000 -58376.904 -58376.904 -58681.563 -58681.563 294.65565 294.65565 45504.98 45504.98 4720.5463 4720.5463 36000 -58371.735 -58371.735 -58680.087 -58680.087 298.22677 298.22677 45531.348 45531.348 2516.5905 2516.5905 Loop time of 41.6247 on 1 procs for 1000 steps with 8000 atoms Performance: 2.076 ns/day, 11.562 hours/ns, 24.024 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 41.268 | 41.268 | 41.268 | 0.0 | 99.14 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.050605 | 0.050605 | 0.050605 | 0.0 | 0.12 Output | 3.58e-05 | 3.58e-05 | 3.58e-05 | 0.0 | 0.00 Modify | 0.2774 | 0.2774 | 0.2774 | 0.0 | 0.67 Other | | 0.02855 | | | 0.07 Nlocal: 8000.00 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8601.00 ave 8601 max 8601 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 736904.0 ave 736904 max 736904 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 736904 Ave neighs/atom = 92.113000 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 292.747598107642, Press = 1.42938585091761 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 11.57 | 11.57 | 11.57 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 36000 -58371.735 -58371.735 -58680.087 -58680.087 298.22677 298.22677 45531.348 45531.348 2516.5905 2516.5905 37000 -58374.608 -58374.608 -58675.091 -58675.091 290.61591 290.61591 45547.599 45547.599 884.02238 884.02238 Loop time of 40.4541 on 1 procs for 1000 steps with 8000 atoms Performance: 2.136 ns/day, 11.237 hours/ns, 24.719 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 40.103 | 40.103 | 40.103 | 0.0 | 99.13 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.049718 | 0.049718 | 0.049718 | 0.0 | 0.12 Output | 4.34e-05 | 4.34e-05 | 4.34e-05 | 0.0 | 0.00 Modify | 0.27327 | 0.27327 | 0.27327 | 0.0 | 0.68 Other | | 0.02802 | | | 0.07 Nlocal: 8000.00 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8601.00 ave 8601 max 8601 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 735720.0 ave 735720 max 735720 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 735720 Ave neighs/atom = 91.965000 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 292.768294485337, Press = 0.2943047691189 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 11.57 | 11.57 | 11.57 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 37000 -58374.608 -58374.608 -58675.091 -58675.091 290.61591 290.61591 45547.599 45547.599 884.02238 884.02238 38000 -58378.027 -58378.027 -58680.707 -58680.707 292.74097 292.74097 45567.602 45567.602 -1150.1858 -1150.1858 Loop time of 37.5081 on 1 procs for 1000 steps with 8000 atoms Performance: 2.304 ns/day, 10.419 hours/ns, 26.661 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 37.17 | 37.17 | 37.17 | 0.0 | 99.10 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.04754 | 0.04754 | 0.04754 | 0.0 | 0.13 Output | 4.47e-05 | 4.47e-05 | 4.47e-05 | 0.0 | 0.00 Modify | 0.26406 | 0.26406 | 0.26406 | 0.0 | 0.70 Other | | 0.02672 | | | 0.07 Nlocal: 8000.00 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8601.00 ave 8601 max 8601 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 735070.0 ave 735070 max 735070 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 735070 Ave neighs/atom = 91.883750 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 292.806105064688, Press = 0.265413244427495 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 11.57 | 11.57 | 11.57 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 38000 -58378.027 -58378.027 -58680.707 -58680.707 292.74097 292.74097 45567.602 45567.602 -1150.1858 -1150.1858 39000 -58369.924 -58369.924 -58673.863 -58673.863 293.95905 293.95905 45591.709 45591.709 -3097.3883 -3097.3883 Loop time of 39.5768 on 1 procs for 1000 steps with 8000 atoms Performance: 2.183 ns/day, 10.994 hours/ns, 25.267 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 39.228 | 39.228 | 39.228 | 0.0 | 99.12 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.048609 | 0.048609 | 0.048609 | 0.0 | 0.12 Output | 3.56e-05 | 3.56e-05 | 3.56e-05 | 0.0 | 0.00 Modify | 0.27222 | 0.27222 | 0.27222 | 0.0 | 0.69 Other | | 0.02751 | | | 0.07 Nlocal: 8000.00 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8601.00 ave 8601 max 8601 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 734644.0 ave 734644 max 734644 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 734644 Ave neighs/atom = 91.830500 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 292.7876890534, Press = 1.05722821798554 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 11.57 | 11.57 | 11.57 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 39000 -58369.924 -58369.924 -58673.863 -58673.863 293.95905 293.95905 45591.709 45591.709 -3097.3883 -3097.3883 40000 -58375.962 -58375.962 -58677.292 -58677.292 291.43453 291.43453 45598.168 45598.168 -3945.128 -3945.128 Loop time of 37.9632 on 1 procs for 1000 steps with 8000 atoms Performance: 2.276 ns/day, 10.545 hours/ns, 26.341 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 37.623 | 37.623 | 37.623 | 0.0 | 99.10 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.047562 | 0.047562 | 0.047562 | 0.0 | 0.13 Output | 3.58e-05 | 3.58e-05 | 3.58e-05 | 0.0 | 0.00 Modify | 0.26613 | 0.26613 | 0.26613 | 0.0 | 0.70 Other | | 0.0267 | | | 0.07 Nlocal: 8000.00 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8601.00 ave 8601 max 8601 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 733376.0 ave 733376 max 733376 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 733376 Ave neighs/atom = 91.672000 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 292.774947348481, Press = 3.7978045738347 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 11.57 | 11.57 | 11.57 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 40000 -58375.962 -58375.962 -58677.292 -58677.292 291.43453 291.43453 45598.168 45598.168 -3945.128 -3945.128 41000 -58372.639 -58372.639 -58673.307 -58673.307 290.79541 290.79541 45554.837 45554.837 340.24682 340.24682 Loop time of 37.0654 on 1 procs for 1000 steps with 8000 atoms Performance: 2.331 ns/day, 10.296 hours/ns, 26.979 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 36.728 | 36.728 | 36.728 | 0.0 | 99.09 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.047422 | 0.047422 | 0.047422 | 0.0 | 0.13 Output | 4.45e-05 | 4.45e-05 | 4.45e-05 | 0.0 | 0.00 Modify | 0.26372 | 0.26372 | 0.26372 | 0.0 | 0.71 Other | | 0.02645 | | | 0.07 Nlocal: 8000.00 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8601.00 ave 8601 max 8601 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 733188.0 ave 733188 max 733188 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 733188 Ave neighs/atom = 91.648500 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 292.822400747677, Press = 3.53136119152911 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 11.57 | 11.57 | 11.57 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 41000 -58372.639 -58372.639 -58673.307 -58673.307 290.79541 290.79541 45554.837 45554.837 340.24682 340.24682 42000 -58368.636 -58368.636 -58671.748 -58671.748 293.15832 293.15832 45545.411 45545.411 1385.2846 1385.2846 Loop time of 38.7535 on 1 procs for 1000 steps with 8000 atoms Performance: 2.229 ns/day, 10.765 hours/ns, 25.804 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 38.411 | 38.411 | 38.411 | 0.0 | 99.12 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.048004 | 0.048004 | 0.048004 | 0.0 | 0.12 Output | 4.45e-05 | 4.45e-05 | 4.45e-05 | 0.0 | 0.00 Modify | 0.26763 | 0.26763 | 0.26763 | 0.0 | 0.69 Other | | 0.02702 | | | 0.07 Nlocal: 8000.00 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8601.00 ave 8601 max 8601 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 734884.0 ave 734884 max 734884 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 734884 Ave neighs/atom = 91.860500 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 292.84378966605, Press = 2.37329195471047 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 11.57 | 11.57 | 11.57 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 42000 -58368.636 -58368.636 -58671.748 -58671.748 293.15832 293.15832 45545.411 45545.411 1385.2846 1385.2846 43000 -58375.206 -58375.206 -58679.454 -58679.454 294.25772 294.25772 45536.823 45536.823 1846.1341 1846.1341 Loop time of 38.039 on 1 procs for 1000 steps with 8000 atoms Performance: 2.271 ns/day, 10.566 hours/ns, 26.289 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 37.699 | 37.699 | 37.699 | 0.0 | 99.11 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.047476 | 0.047476 | 0.047476 | 0.0 | 0.12 Output | 3.61e-05 | 3.61e-05 | 3.61e-05 | 0.0 | 0.00 Modify | 0.26566 | 0.26566 | 0.26566 | 0.0 | 0.70 Other | | 0.02681 | | | 0.07 Nlocal: 8000.00 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8601.00 ave 8601 max 8601 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 735124.0 ave 735124 max 735124 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 735124 Ave neighs/atom = 91.890500 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 292.891493341746, Press = 1.35148465998372 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 11.57 | 11.57 | 11.57 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 43000 -58375.206 -58375.206 -58679.454 -58679.454 294.25772 294.25772 45536.823 45536.823 1846.1341 1846.1341 44000 -58371.197 -58371.197 -58674.381 -58674.381 293.22788 293.22788 45544.837 45544.837 1364.5769 1364.5769 Loop time of 37.9568 on 1 procs for 1000 steps with 8000 atoms Performance: 2.276 ns/day, 10.544 hours/ns, 26.346 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 37.617 | 37.617 | 37.617 | 0.0 | 99.11 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.047539 | 0.047539 | 0.047539 | 0.0 | 0.13 Output | 4.4e-05 | 4.4e-05 | 4.4e-05 | 0.0 | 0.00 Modify | 0.2653 | 0.2653 | 0.2653 | 0.0 | 0.70 Other | | 0.02672 | | | 0.07 Nlocal: 8000.00 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8601.00 ave 8601 max 8601 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 735600.0 ave 735600 max 735600 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 735600 Ave neighs/atom = 91.950000 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 292.902127425912, Press = 0.0589909051612894 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 11.57 | 11.57 | 11.57 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 44000 -58371.197 -58371.197 -58674.381 -58674.381 293.22788 293.22788 45544.837 45544.837 1364.5769 1364.5769 45000 -58375.263 -58375.263 -58676.676 -58676.676 291.51583 291.51583 45570.625 45570.625 -1295.5487 -1295.5487 Loop time of 35.8254 on 1 procs for 1000 steps with 8000 atoms Performance: 2.412 ns/day, 9.952 hours/ns, 27.913 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 35.495 | 35.495 | 35.495 | 0.0 | 99.08 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.045688 | 0.045688 | 0.045688 | 0.0 | 0.13 Output | 3.52e-05 | 3.52e-05 | 3.52e-05 | 0.0 | 0.00 Modify | 0.25874 | 0.25874 | 0.25874 | 0.0 | 0.72 Other | | 0.02549 | | | 0.07 Nlocal: 8000.00 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8601.00 ave 8601 max 8601 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 735444.0 ave 735444 max 735444 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 735444 Ave neighs/atom = 91.930500 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 292.869053834678, Press = -1.19736517385415 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 11.57 | 11.57 | 11.57 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 45000 -58375.263 -58375.263 -58676.676 -58676.676 291.51583 291.51583 45570.625 45570.625 -1295.5487 -1295.5487 46000 -58375.069 -58375.069 -58677.957 -58677.957 292.94229 292.94229 45599.086 45599.086 -4166.8979 -4166.8979 Loop time of 36.1877 on 1 procs for 1000 steps with 8000 atoms Performance: 2.388 ns/day, 10.052 hours/ns, 27.634 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 35.856 | 35.856 | 35.856 | 0.0 | 99.08 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.046026 | 0.046026 | 0.046026 | 0.0 | 0.13 Output | 4.42e-05 | 4.42e-05 | 4.42e-05 | 0.0 | 0.00 Modify | 0.25994 | 0.25994 | 0.25994 | 0.0 | 0.72 Other | | 0.02568 | | | 0.07 Nlocal: 8000.00 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8601.00 ave 8601 max 8601 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 734258.0 ave 734258 max 734258 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 734258 Ave neighs/atom = 91.782250 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 292.872440419154, Press = 0.36935163521872 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 11.57 | 11.57 | 11.57 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 46000 -58375.069 -58375.069 -58677.957 -58677.957 292.94229 292.94229 45599.086 45599.086 -4166.8979 -4166.8979 47000 -58371.096 -58371.096 -58674.387 -58674.387 293.33139 293.33139 45572.855 45572.855 -1326.6127 -1326.6127 Loop time of 33.8067 on 1 procs for 1000 steps with 8000 atoms Performance: 2.556 ns/day, 9.391 hours/ns, 29.580 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 33.486 | 33.486 | 33.486 | 0.0 | 99.05 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.044125 | 0.044125 | 0.044125 | 0.0 | 0.13 Output | 4.45e-05 | 4.45e-05 | 4.45e-05 | 0.0 | 0.00 Modify | 0.25237 | 0.25237 | 0.25237 | 0.0 | 0.75 Other | | 0.02431 | | | 0.07 Nlocal: 8000.00 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8601.00 ave 8601 max 8601 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 733050.0 ave 733050 max 733050 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 733050 Ave neighs/atom = 91.631250 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 292.840713860084, Press = 1.80970502727953 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 11.57 | 11.57 | 11.57 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 47000 -58371.096 -58371.096 -58674.387 -58674.387 293.33139 293.33139 45572.855 45572.855 -1326.6127 -1326.6127 48000 -58375.297 -58375.297 -58678.775 -58678.775 293.5125 293.5125 45556.996 45556.996 -191.29407 -191.29407 Loop time of 33.0963 on 1 procs for 1000 steps with 8000 atoms Performance: 2.611 ns/day, 9.193 hours/ns, 30.215 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 32.779 | 32.779 | 32.779 | 0.0 | 99.04 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.043754 | 0.043754 | 0.043754 | 0.0 | 0.13 Output | 3.54e-05 | 3.54e-05 | 3.54e-05 | 0.0 | 0.00 Modify | 0.24978 | 0.24978 | 0.24978 | 0.0 | 0.75 Other | | 0.02373 | | | 0.07 Nlocal: 8000.00 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8601.00 ave 8601 max 8601 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 734154.0 ave 734154 max 734154 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 734154 Ave neighs/atom = 91.769250 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 292.851360241267, Press = 2.10168122703159 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 11.57 | 11.57 | 11.57 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 48000 -58375.297 -58375.297 -58678.775 -58678.775 293.5125 293.5125 45556.996 45556.996 -191.29407 -191.29407 49000 -58368.554 -58368.554 -58674.573 -58674.573 295.97082 295.97082 45544.041 45544.041 1353.9133 1353.9133 Loop time of 34.8631 on 1 procs for 1000 steps with 8000 atoms Performance: 2.478 ns/day, 9.684 hours/ns, 28.684 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 34.539 | 34.539 | 34.539 | 0.0 | 99.07 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.044429 | 0.044429 | 0.044429 | 0.0 | 0.13 Output | 3.53e-05 | 3.53e-05 | 3.53e-05 | 0.0 | 0.00 Modify | 0.25517 | 0.25517 | 0.25517 | 0.0 | 0.73 Other | | 0.02467 | | | 0.07 Nlocal: 8000.00 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8601.00 ave 8601 max 8601 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 735104.0 ave 735104 max 735104 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 735104 Ave neighs/atom = 91.888000 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 292.849285376224, Press = 2.11661899399084 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 11.57 | 11.57 | 11.57 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 49000 -58368.554 -58368.554 -58674.573 -58674.573 295.97082 295.97082 45544.041 45544.041 1353.9133 1353.9133 50000 -58375.6 -58375.6 -58684.084 -58684.084 298.35346 298.35346 45514.729 45514.729 3877.1303 3877.1303 Loop time of 34.1964 on 1 procs for 1000 steps with 8000 atoms Performance: 2.527 ns/day, 9.499 hours/ns, 29.243 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 33.875 | 33.875 | 33.875 | 0.0 | 99.06 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.044349 | 0.044349 | 0.044349 | 0.0 | 0.13 Output | 3.56e-05 | 3.56e-05 | 3.56e-05 | 0.0 | 0.00 Modify | 0.25297 | 0.25297 | 0.25297 | 0.0 | 0.74 Other | | 0.02427 | | | 0.07 Nlocal: 8000.00 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8601.00 ave 8601 max 8601 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 735280.0 ave 735280 max 735280 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 735280 Ave neighs/atom = 91.910000 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 292.834701210869, Press = 1.28379496993778 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 11.57 | 11.57 | 11.57 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 50000 -58375.6 -58375.6 -58684.084 -58684.084 298.35346 298.35346 45514.729 45514.729 3877.1303 3877.1303 51000 -58374.429 -58374.429 -58678.03 -58678.03 293.63124 293.63124 45530.824 45530.824 2537.0034 2537.0034 Loop time of 34.7043 on 1 procs for 1000 steps with 8000 atoms Performance: 2.490 ns/day, 9.640 hours/ns, 28.815 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 34.381 | 34.381 | 34.381 | 0.0 | 99.07 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.044444 | 0.044444 | 0.044444 | 0.0 | 0.13 Output | 3.59e-05 | 3.59e-05 | 3.59e-05 | 0.0 | 0.00 Modify | 0.25478 | 0.25478 | 0.25478 | 0.0 | 0.73 Other | | 0.02447 | | | 0.07 Nlocal: 8000.00 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8601.00 ave 8601 max 8601 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 736416.0 ave 736416 max 736416 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 736416 Ave neighs/atom = 92.052000 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 292.827112022161, Press = -0.604777247373257 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 11.57 | 11.57 | 11.57 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 51000 -58374.429 -58374.429 -58678.03 -58678.03 293.63124 293.63124 45530.824 45530.824 2537.0034 2537.0034 52000 -58369.591 -58369.591 -58676.665 -58676.665 296.99009 296.99009 45568.142 45568.142 -849.61377 -849.61377 Loop time of 34.7418 on 1 procs for 1000 steps with 8000 atoms Performance: 2.487 ns/day, 9.651 hours/ns, 28.784 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 34.418 | 34.418 | 34.418 | 0.0 | 99.07 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.044402 | 0.044402 | 0.044402 | 0.0 | 0.13 Output | 3.53e-05 | 3.53e-05 | 3.53e-05 | 0.0 | 0.00 Modify | 0.25483 | 0.25483 | 0.25483 | 0.0 | 0.73 Other | | 0.02446 | | | 0.07 Nlocal: 8000.00 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8601.00 ave 8601 max 8601 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 735878.0 ave 735878 max 735878 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 735878 Ave neighs/atom = 91.984750 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 292.80811072977, Press = -0.180950893510225 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 11.57 | 11.57 | 11.57 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 52000 -58369.591 -58369.591 -58676.665 -58676.665 296.99009 296.99009 45568.142 45568.142 -849.61377 -849.61377 53000 -58374.196 -58374.196 -58670.576 -58670.576 286.64727 286.64727 45582.987 45582.987 -2450.8781 -2450.8781 Loop time of 33.6639 on 1 procs for 1000 steps with 8000 atoms Performance: 2.567 ns/day, 9.351 hours/ns, 29.705 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 33.344 | 33.344 | 33.344 | 0.0 | 99.05 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0438 | 0.0438 | 0.0438 | 0.0 | 0.13 Output | 3.55e-05 | 3.55e-05 | 3.55e-05 | 0.0 | 0.00 Modify | 0.25152 | 0.25152 | 0.25152 | 0.0 | 0.75 Other | | 0.02408 | | | 0.07 Nlocal: 8000.00 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8601.00 ave 8601 max 8601 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 734110.0 ave 734110 max 734110 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 734110 Ave neighs/atom = 91.763750 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 292.813682786075, Press = 0.693697550001055 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 11.57 | 11.57 | 11.57 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 53000 -58374.196 -58374.196 -58670.576 -58670.576 286.64727 286.64727 45582.987 45582.987 -2450.8781 -2450.8781 54000 -58370.449 -58370.449 -58669.462 -58669.462 289.19423 289.19423 45581.351 45581.351 -1944.1034 -1944.1034 Loop time of 34.8122 on 1 procs for 1000 steps with 8000 atoms Performance: 2.482 ns/day, 9.670 hours/ns, 28.726 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 34.488 | 34.488 | 34.488 | 0.0 | 99.07 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.044364 | 0.044364 | 0.044364 | 0.0 | 0.13 Output | 4.42e-05 | 4.42e-05 | 4.42e-05 | 0.0 | 0.00 Modify | 0.25556 | 0.25556 | 0.25556 | 0.0 | 0.73 Other | | 0.02456 | | | 0.07 Nlocal: 8000.00 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8601.00 ave 8601 max 8601 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 733594.0 ave 733594 max 733594 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 733594 Ave neighs/atom = 91.699250 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 292.85097840395, Press = 1.64654391190988 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 11.57 | 11.57 | 11.57 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 54000 -58370.449 -58370.449 -58669.462 -58669.462 289.19423 289.19423 45581.351 45581.351 -1944.1034 -1944.1034 55000 -58369.263 -58369.263 -58675.633 -58675.633 296.30952 296.30952 45563.213 45563.213 -485.512 -485.512 Loop time of 34.2041 on 1 procs for 1000 steps with 8000 atoms Performance: 2.526 ns/day, 9.501 hours/ns, 29.236 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 33.883 | 33.883 | 33.883 | 0.0 | 99.06 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.04428 | 0.04428 | 0.04428 | 0.0 | 0.13 Output | 3.57e-05 | 3.57e-05 | 3.57e-05 | 0.0 | 0.00 Modify | 0.25283 | 0.25283 | 0.25283 | 0.0 | 0.74 Other | | 0.0242 | | | 0.07 Nlocal: 8000.00 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8601.00 ave 8601 max 8601 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 733898.0 ave 733898 max 733898 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 733898 Ave neighs/atom = 91.737250 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 292.864166770742, Press = 2.42498955024001 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 11.57 | 11.57 | 11.57 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 55000 -58369.263 -58369.263 -58675.633 -58675.633 296.30952 296.30952 45563.213 45563.213 -485.512 -485.512 56000 -58376.508 -58376.508 -58677.766 -58677.766 291.36535 291.36535 45534.491 45534.491 2168.1658 2168.1658 Loop time of 35.0184 on 1 procs for 1000 steps with 8000 atoms Performance: 2.467 ns/day, 9.727 hours/ns, 28.556 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 34.693 | 34.693 | 34.693 | 0.0 | 99.07 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.044596 | 0.044596 | 0.044596 | 0.0 | 0.13 Output | 3.53e-05 | 3.53e-05 | 3.53e-05 | 0.0 | 0.00 Modify | 0.25613 | 0.25613 | 0.25613 | 0.0 | 0.73 Other | | 0.02474 | | | 0.07 Nlocal: 8000.00 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8601.00 ave 8601 max 8601 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 734458.0 ave 734458 max 734458 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 734458 Ave neighs/atom = 91.807250 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 292.893113425426, Press = 2.56014946395765 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 11.57 | 11.57 | 11.57 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 56000 -58376.508 -58376.508 -58677.766 -58677.766 291.36535 291.36535 45534.491 45534.491 2168.1658 2168.1658 57000 -58371.962 -58371.962 -58674.945 -58674.945 293.03417 293.03417 45507.254 45507.254 4929.8649 4929.8649 Loop time of 34.2587 on 1 procs for 1000 steps with 8000 atoms Performance: 2.522 ns/day, 9.516 hours/ns, 29.190 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 33.937 | 33.937 | 33.937 | 0.0 | 99.06 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.044213 | 0.044213 | 0.044213 | 0.0 | 0.13 Output | 3.61e-05 | 3.61e-05 | 3.61e-05 | 0.0 | 0.00 Modify | 0.25287 | 0.25287 | 0.25287 | 0.0 | 0.74 Other | | 0.02436 | | | 0.07 Nlocal: 8000.00 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8601.00 ave 8601 max 8601 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 735714.0 ave 735714 max 735714 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 735714 Ave neighs/atom = 91.964250 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 292.897995241806, Press = 1.33591098867584 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 11.57 | 11.57 | 11.57 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 57000 -58371.962 -58371.962 -58674.945 -58674.945 293.03417 293.03417 45507.254 45507.254 4929.8649 4929.8649 58000 -58364.747 -58364.747 -58672.709 -58672.709 297.84885 297.84885 45544.024 45544.024 1677.3731 1677.3731 Loop time of 34.4824 on 1 procs for 1000 steps with 8000 atoms Performance: 2.506 ns/day, 9.578 hours/ns, 29.000 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 34.16 | 34.16 | 34.16 | 0.0 | 99.06 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.044354 | 0.044354 | 0.044354 | 0.0 | 0.13 Output | 3.57e-05 | 3.57e-05 | 3.57e-05 | 0.0 | 0.00 Modify | 0.25411 | 0.25411 | 0.25411 | 0.0 | 0.74 Other | | 0.02436 | | | 0.07 Nlocal: 8000.00 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8601.00 ave 8601 max 8601 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 736832.0 ave 736832 max 736832 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 736832 Ave neighs/atom = 92.104000 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 292.913324835321, Press = 0.352352718743082 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 11.57 | 11.57 | 11.57 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 58000 -58364.747 -58364.747 -58672.709 -58672.709 297.84885 297.84885 45544.024 45544.024 1677.3731 1677.3731 59000 -58375.221 -58375.221 -58677.739 -58677.739 292.58483 292.58483 45560.596 45560.596 -167.01718 -167.01718 Loop time of 34.4542 on 1 procs for 1000 steps with 8000 atoms Performance: 2.508 ns/day, 9.571 hours/ns, 29.024 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 34.131 | 34.131 | 34.131 | 0.0 | 99.06 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.044354 | 0.044354 | 0.044354 | 0.0 | 0.13 Output | 4.42e-05 | 4.42e-05 | 4.42e-05 | 0.0 | 0.00 Modify | 0.2543 | 0.2543 | 0.2543 | 0.0 | 0.74 Other | | 0.02437 | | | 0.07 Nlocal: 8000.00 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8601.00 ave 8601 max 8601 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 735430.0 ave 735430 max 735430 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 735430 Ave neighs/atom = 91.928750 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 292.932990060128, Press = 0.436857200388623 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 11.57 | 11.57 | 11.57 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 59000 -58375.221 -58375.221 -58677.739 -58677.739 292.58483 292.58483 45560.596 45560.596 -167.01718 -167.01718 60000 -58369.011 -58369.011 -58674.788 -58674.788 295.73616 295.73616 45571.66 45571.66 -1095.4375 -1095.4375 Loop time of 34.4116 on 1 procs for 1000 steps with 8000 atoms Performance: 2.511 ns/day, 9.559 hours/ns, 29.060 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 34.089 | 34.089 | 34.089 | 0.0 | 99.06 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.044407 | 0.044407 | 0.044407 | 0.0 | 0.13 Output | 6.07e-05 | 6.07e-05 | 6.07e-05 | 0.0 | 0.00 Modify | 0.25385 | 0.25385 | 0.25385 | 0.0 | 0.74 Other | | 0.02453 | | | 0.07 Nlocal: 8000.00 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8601.00 ave 8601 max 8601 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 734534.0 ave 734534 max 734534 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 734534 Ave neighs/atom = 91.816750 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 292.954721897288, Press = 0.823590627260128 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 11.57 | 11.57 | 11.57 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 60000 -58369.011 -58369.011 -58674.788 -58674.788 295.73616 295.73616 45571.66 45571.66 -1095.4375 -1095.4375 61000 -58374.485 -58374.485 -58679.419 -58679.419 294.92098 294.92098 45576.144 45576.144 -1814.7728 -1814.7728 Loop time of 33.142 on 1 procs for 1000 steps with 8000 atoms Performance: 2.607 ns/day, 9.206 hours/ns, 30.173 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 32.824 | 32.824 | 32.824 | 0.0 | 99.04 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.043772 | 0.043772 | 0.043772 | 0.0 | 0.13 Output | 3.57e-05 | 3.57e-05 | 3.57e-05 | 0.0 | 0.00 Modify | 0.25027 | 0.25027 | 0.25027 | 0.0 | 0.76 Other | | 0.02347 | | | 0.07 Nlocal: 8000.00 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8601.00 ave 8601 max 8601 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 734634.0 ave 734634 max 734634 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 734634 Ave neighs/atom = 91.829250 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 292.980405402535, Press = 1.18921371486106 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 11.57 | 11.57 | 11.57 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 61000 -58374.485 -58374.485 -58679.419 -58679.419 294.92098 294.92098 45576.144 45576.144 -1814.7728 -1814.7728 62000 -58369.816 -58369.816 -58670.687 -58670.687 290.99063 290.99063 45573.303 45573.303 -1244.313 -1244.313 Loop time of 33.1924 on 1 procs for 1000 steps with 8000 atoms Performance: 2.603 ns/day, 9.220 hours/ns, 30.127 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 32.876 | 32.876 | 32.876 | 0.0 | 99.05 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.043148 | 0.043148 | 0.043148 | 0.0 | 0.13 Output | 3.56e-05 | 3.56e-05 | 3.56e-05 | 0.0 | 0.00 Modify | 0.24979 | 0.24979 | 0.24979 | 0.0 | 0.75 Other | | 0.02313 | | | 0.07 Nlocal: 8000.00 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8601.00 ave 8601 max 8601 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 734140.0 ave 734140 max 734140 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 734140 Ave neighs/atom = 91.767500 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 292.993475073668, Press = 2.51420489573566 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 11.57 | 11.57 | 11.57 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 62000 -58369.816 -58369.816 -58670.687 -58670.687 290.99063 290.99063 45573.303 45573.303 -1244.313 -1244.313 63000 -58371.271 -58371.271 -58673.64 -58673.64 292.44101 292.44101 45531.604 45531.604 2538.1928 2538.1928 Loop time of 33.0868 on 1 procs for 1000 steps with 8000 atoms Performance: 2.611 ns/day, 9.191 hours/ns, 30.224 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 32.771 | 32.771 | 32.771 | 0.0 | 99.05 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.043101 | 0.043101 | 0.043101 | 0.0 | 0.13 Output | 3.56e-05 | 3.56e-05 | 3.56e-05 | 0.0 | 0.00 Modify | 0.2495 | 0.2495 | 0.2495 | 0.0 | 0.75 Other | | 0.02327 | | | 0.07 Nlocal: 8000.00 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8601.00 ave 8601 max 8601 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 734104.0 ave 734104 max 734104 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 734104 Ave neighs/atom = 91.763000 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 292.991848189653, Press = 3.07853380881072 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 11.57 | 11.57 | 11.57 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 63000 -58371.271 -58371.271 -58673.64 -58673.64 292.44101 292.44101 45531.604 45531.604 2538.1928 2538.1928 64000 -58375.466 -58375.466 -58674.053 -58674.053 288.78223 288.78223 45539.451 45539.451 1737.2389 1737.2389 Loop time of 32.8267 on 1 procs for 1000 steps with 8000 atoms Performance: 2.632 ns/day, 9.119 hours/ns, 30.463 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 32.513 | 32.513 | 32.513 | 0.0 | 99.04 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.043018 | 0.043018 | 0.043018 | 0.0 | 0.13 Output | 3.55e-05 | 3.55e-05 | 3.55e-05 | 0.0 | 0.00 Modify | 0.24797 | 0.24797 | 0.24797 | 0.0 | 0.76 Other | | 0.02292 | | | 0.07 Nlocal: 8000.00 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8601.00 ave 8601 max 8601 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 735786.0 ave 735786 max 735786 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 735786 Ave neighs/atom = 91.973250 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 292.995964061104, Press = 1.27810792597959 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 11.57 | 11.57 | 11.57 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 64000 -58375.466 -58375.466 -58674.053 -58674.053 288.78223 288.78223 45539.451 45539.451 1737.2389 1737.2389 65000 -58372.04 -58372.04 -58673.11 -58673.11 291.18353 291.18353 45548.1 45548.1 1073.821 1073.821 Loop time of 32.0895 on 1 procs for 1000 steps with 8000 atoms Performance: 2.692 ns/day, 8.914 hours/ns, 31.163 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 31.777 | 31.777 | 31.777 | 0.0 | 99.03 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.042639 | 0.042639 | 0.042639 | 0.0 | 0.13 Output | 3.58e-05 | 3.58e-05 | 3.58e-05 | 0.0 | 0.00 Modify | 0.24741 | 0.24741 | 0.24741 | 0.0 | 0.77 Other | | 0.02263 | | | 0.07 Nlocal: 8000.00 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8601.00 ave 8601 max 8601 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 735456.0 ave 735456 max 735456 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 735456 Ave neighs/atom = 91.932000 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 293.020959334458, Press = 0.867250285888207 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 11.57 | 11.57 | 11.57 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 65000 -58372.04 -58372.04 -58673.11 -58673.11 291.18353 291.18353 45548.1 45548.1 1073.821 1073.821 66000 -58368.479 -58368.479 -58672.906 -58672.906 294.43007 294.43007 45555.075 45555.075 236.53849 236.53849 Loop time of 31.7788 on 1 procs for 1000 steps with 8000 atoms Performance: 2.719 ns/day, 8.827 hours/ns, 31.467 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 31.467 | 31.467 | 31.467 | 0.0 | 99.02 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.042533 | 0.042533 | 0.042533 | 0.0 | 0.13 Output | 3.48e-05 | 3.48e-05 | 3.48e-05 | 0.0 | 0.00 Modify | 0.24663 | 0.24663 | 0.24663 | 0.0 | 0.78 Other | | 0.02247 | | | 0.07 Nlocal: 8000.00 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8601.00 ave 8601 max 8601 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 735114.0 ave 735114 max 735114 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 735114 Ave neighs/atom = 91.889250 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 293.029328210191, Press = 0.586351124708454 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 11.57 | 11.57 | 11.57 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 66000 -58368.479 -58368.479 -58672.906 -58672.906 294.43007 294.43007 45555.075 45555.075 236.53849 236.53849 67000 -58375.738 -58375.738 -58675.975 -58675.975 290.37817 290.37817 45574.646 45574.646 -1760.0966 -1760.0966 Loop time of 31.6979 on 1 procs for 1000 steps with 8000 atoms Performance: 2.726 ns/day, 8.805 hours/ns, 31.548 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 31.387 | 31.387 | 31.387 | 0.0 | 99.02 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.042551 | 0.042551 | 0.042551 | 0.0 | 0.13 Output | 3.56e-05 | 3.56e-05 | 3.56e-05 | 0.0 | 0.00 Modify | 0.24621 | 0.24621 | 0.24621 | 0.0 | 0.78 Other | | 0.0223 | | | 0.07 Nlocal: 8000.00 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8601.00 ave 8601 max 8601 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 734914.0 ave 734914 max 734914 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 734914 Ave neighs/atom = 91.864250 Neighbor list builds = 0 Dangerous builds = 0 if "${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_T293.15.out" else "print 'not_converged' file output/vol_T293.15.out" print '${V}' file output/vol_T293.15.out 45557.7173833317 print "LAMMPS calculation completed" LAMMPS calculation completed quit 0