# 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 ${neigh_skin} bin neighbor 2 bin # create a supercell with cubic lattice (fcc, bcc, sc, or diamond) # using 10*10*10 conventional (orthogonal) unit cells variable latticeconst_converted equal 3.556477583944798*${_u_distance} variable latticeconst_converted equal 3.556477583944798*1 lattice diamond ${latticeconst_converted} lattice diamond 3.5564775839448 Lattice spacing in x,y,z = 3.5564776 3.5564776 3.5564776 region simbox block 0 10 0 10 0 10 units lattice create_box 1 simbox Created orthogonal box = (0.0000000 0.0000000 0.0000000) to (35.564776 35.564776 35.564776) 1 by 1 by 1 MPI processor grid create_atoms 1 box Created 8000 atoms create_atoms CPU = 0.001 seconds variable mass_converted equal 12.0107*${_u_mass} variable mass_converted equal 12.0107*1 kim_interactions C #=== BEGIN kim_interactions ================================== pair_style kim MEAM_LAMMPS_KimJungLee_2009_FeTiC__MO_110119204723_000 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 44984.2233911352 variable V0_metal equal ${V0}/(${_u_distance}*${_u_distance}*${_u_distance}) variable V0_metal equal 44984.2233911352/(${_u_distance}*${_u_distance}*${_u_distance}) variable V0_metal equal 44984.2233911352/(1*${_u_distance}*${_u_distance}) variable V0_metal equal 44984.2233911352/(1*1*${_u_distance}) variable V0_metal equal 44984.2233911352/(1*1*1) variable V0_metal_times1000 equal ${V0_metal}*1000 variable V0_metal_times1000 equal 44984.2233911352*1000 print "Initial system volume: ${V0_metal} Angstroms^3" Initial system volume: 44984.2233911352 Angstroms^3 # set the time step to 0.001 picoseconds variable timestep_converted equal 0.001*${_u_time} variable timestep_converted equal 0.001*1 timestep ${timestep_converted} timestep 0.001 variable temp_converted equal 253.15*${_u_temperature} variable temp_converted equal 253.15*1 variable Tdamp_converted equal 0.1*${_u_time} variable Tdamp_converted equal 0.1*1 variable press_converted equal 0.0*${_u_pressure} variable press_converted equal 0.0*1 variable Pdamp_converted equal 1*${_u_time} variable Pdamp_converted equal 1*1 # create initial velocities consistent with the chosen temperature velocity all create ${temp_converted} 17 mom yes rot yes velocity all create 253.15 17 mom yes rot yes # set NPT ensemble for all atoms fix ensemble all npt temp ${temp_converted} ${temp_converted} ${Tdamp_converted} iso ${press_converted} ${press_converted} ${Pdamp_converted} fix ensemble all npt temp 253.15 ${temp_converted} ${Tdamp_converted} iso ${press_converted} ${press_converted} ${Pdamp_converted} fix ensemble all npt temp 253.15 253.15 ${Tdamp_converted} iso ${press_converted} ${press_converted} ${Pdamp_converted} fix ensemble all npt temp 253.15 253.15 0.1 iso ${press_converted} ${press_converted} ${Pdamp_converted} fix ensemble all npt temp 253.15 253.15 0.1 iso 0 ${press_converted} ${Pdamp_converted} fix ensemble all npt temp 253.15 253.15 0.1 iso 0 0 ${Pdamp_converted} fix ensemble all npt temp 253.15 253.15 0.1 iso 0 0 1 # compute the time averages of pressure, temperature, and volume, respectively # ignore the first 5000 timesteps variable etotal_metal equal etotal/${_u_energy} variable etotal_metal equal etotal/1 variable pe_metal equal pe/${_u_energy} variable pe_metal equal pe/1 variable T_metal equal temp/${_u_temperature} variable T_metal equal temp/1 variable V_metal equal vol/(${_u_distance}*${_u_distance}*${_u_distance}) variable V_metal equal vol/(1*${_u_distance}*${_u_distance}) variable V_metal equal vol/(1*1*${_u_distance}) variable V_metal equal vol/(1*1*1) variable P_metal equal press/${_u_pressure} variable P_metal equal press/1 fix avgmyTemp all ave/time 5 20 100 v_T_metal ave running start 5000 fix avgmyPress all ave/time 5 20 100 v_P_metal ave running start 5000 fix avgmyVol all ave/time 5 20 100 v_V_metal ave running start 5000 # extract fix quantities into variables so they can be used in if-else logic later. variable T equal f_avgmyTemp variable P equal f_avgmyPress variable V equal f_avgmyVol # set error bounds for temperature and pressure in original metal units (K and bar) variable T_low equal "253.15 - 0.2" variable T_up equal "253.15 + 0.2" variable P_low equal "0.0 - 0.2" variable P_up equal "0.0 + 0.2" # print to logfile every 1000 timesteps thermo_style custom step etotal v_etotal_metal pe v_pe_metal temp v_T_metal vol v_V_metal press v_P_metal thermo 1000 # Run a simulation for at most 2000*1000 timesteps. At each 1000th time step, check # whether the temperature and pressure have converged. If yes, break. label top variable a loop 2000 run 1000 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6.8 ghost atom cutoff = 6.8 binsize = 3.4, bins = 11 11 11 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6.8 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Per MPI rank memory allocation (min/avg/max) = 13.41 | 13.41 | 13.41 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 0 -58698.255 -58698.255 -58960 -58960 253.15 253.15 44984.223 44984.223 6215.0274 6215.0274 1000 -58413.98 -58413.98 -58673.076 -58673.076 250.58857 250.58857 45267.945 45267.945 -1354.3651 -1354.3651 Loop time of 298.013 on 1 procs for 1000 steps with 8000 atoms Performance: 0.290 ns/day, 82.781 hours/ns, 3.356 timesteps/s 68.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 297.28 | 297.28 | 297.28 | 0.0 | 99.75 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.12289 | 0.12289 | 0.12289 | 0.0 | 0.04 Output | 5.94e-05 | 5.94e-05 | 5.94e-05 | 0.0 | 0.00 Modify | 0.52936 | 0.52936 | 0.52936 | 0.0 | 0.18 Other | | 0.08218 | | | 0.03 Nlocal: 8000.00 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 12817.0 ave 12817 max 12817 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: 1.90400e+06 ave 1.904e+06 max 1.904e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1904000 Ave neighs/atom = 238.00000 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 = ${P}" flag: Temp = 0, Press = 0 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 13.41 | 13.41 | 13.41 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 1000 -58413.98 -58413.98 -58673.076 -58673.076 250.58857 250.58857 45267.945 45267.945 -1354.3651 -1354.3651 2000 -58440.74 -58440.74 -58694.815 -58694.815 245.73169 245.73169 45245.981 45245.981 -808.91198 -808.91198 Loop time of 309.998 on 1 procs for 1000 steps with 8000 atoms Performance: 0.279 ns/day, 86.110 hours/ns, 3.226 timesteps/s 66.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 309.46 | 309.46 | 309.46 | 0.0 | 99.83 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.082825 | 0.082825 | 0.082825 | 0.0 | 0.03 Output | 5.52e-05 | 5.52e-05 | 5.52e-05 | 0.0 | 0.00 Modify | 0.3984 | 0.3984 | 0.3984 | 0.0 | 0.13 Other | | 0.05569 | | | 0.02 Nlocal: 8000.00 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 12817.0 ave 12817 max 12817 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 1.94418e+06 ave 1.94418e+06 max 1.94418e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1944178 Ave neighs/atom = 243.02225 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 0, Press = 0 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 13.41 | 13.41 | 13.41 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 2000 -58440.74 -58440.74 -58694.815 -58694.815 245.73169 245.73169 45245.981 45245.981 -808.91198 -808.91198 3000 -58429.814 -58429.814 -58691.632 -58691.632 253.221 253.221 45228.841 45228.841 1279.3314 1279.3314 Loop time of 295.052 on 1 procs for 1000 steps with 8000 atoms Performance: 0.293 ns/day, 81.959 hours/ns, 3.389 timesteps/s 69.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 294.38 | 294.38 | 294.38 | 0.0 | 99.77 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.15267 | 0.15267 | 0.15267 | 0.0 | 0.05 Output | 5.92e-05 | 5.92e-05 | 5.92e-05 | 0.0 | 0.00 Modify | 0.4817 | 0.4817 | 0.4817 | 0.0 | 0.16 Other | | 0.03543 | | | 0.01 Nlocal: 8000.00 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 12817.0 ave 12817 max 12817 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 1.94322e+06 ave 1.94322e+06 max 1.94322e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1943220 Ave neighs/atom = 242.90250 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 0, Press = 0 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 13.41 | 13.41 | 13.41 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 3000 -58429.814 -58429.814 -58691.632 -58691.632 253.221 253.221 45228.841 45228.841 1279.3314 1279.3314 4000 -58431.821 -58431.821 -58697.407 -58697.407 256.86533 256.86533 45244.472 45244.472 -673.72718 -673.72718 Loop time of 275.772 on 1 procs for 1000 steps with 8000 atoms Performance: 0.313 ns/day, 76.603 hours/ns, 3.626 timesteps/s 74.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 275.28 | 275.28 | 275.28 | 0.0 | 99.82 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.082105 | 0.082105 | 0.082105 | 0.0 | 0.03 Output | 4.97e-05 | 4.97e-05 | 4.97e-05 | 0.0 | 0.00 Modify | 0.35865 | 0.35865 | 0.35865 | 0.0 | 0.13 Other | | 0.05512 | | | 0.02 Nlocal: 8000.00 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 12817.0 ave 12817 max 12817 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 1.94459e+06 ave 1.94459e+06 max 1.94459e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1944588 Ave neighs/atom = 243.07350 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 0, Press = 0 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 13.41 | 13.41 | 13.41 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 4000 -58431.821 -58431.821 -58697.407 -58697.407 256.86533 256.86533 45244.472 45244.472 -673.72718 -673.72718 5000 -58436.266 -58436.266 -58695.165 -58695.165 250.3974 250.3974 45254.697 45254.697 -1636.8761 -1636.8761 Loop time of 264.687 on 1 procs for 1000 steps with 8000 atoms Performance: 0.326 ns/day, 73.524 hours/ns, 3.778 timesteps/s 77.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 264.12 | 264.12 | 264.12 | 0.0 | 99.79 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.12415 | 0.12415 | 0.12415 | 0.0 | 0.05 Output | 7.16e-05 | 7.16e-05 | 7.16e-05 | 0.0 | 0.00 Modify | 0.38416 | 0.38416 | 0.38416 | 0.0 | 0.15 Other | | 0.05542 | | | 0.02 Nlocal: 8000.00 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 12817.0 ave 12817 max 12817 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 1.94301e+06 ave 1.94301e+06 max 1.94301e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1943008 Ave neighs/atom = 242.87600 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 252.761061244887, Press = -54.1623018101284 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 13.41 | 13.41 | 13.41 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 5000 -58436.266 -58436.266 -58695.165 -58695.165 250.3974 250.3974 45254.697 45254.697 -1636.8761 -1636.8761 6000 -58427.707 -58427.707 -58692.575 -58692.575 256.17023 256.17023 45207.706 45207.706 3331.915 3331.915 Loop time of 270.367 on 1 procs for 1000 steps with 8000 atoms Performance: 0.320 ns/day, 75.102 hours/ns, 3.699 timesteps/s 75.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 269.81 | 269.81 | 269.81 | 0.0 | 99.79 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.12335 | 0.12335 | 0.12335 | 0.0 | 0.05 Output | 3.77e-05 | 3.77e-05 | 3.77e-05 | 0.0 | 0.00 Modify | 0.40102 | 0.40102 | 0.40102 | 0.0 | 0.15 Other | | 0.03557 | | | 0.01 Nlocal: 8000.00 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 12817.0 ave 12817 max 12817 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 1.94265e+06 ave 1.94265e+06 max 1.94265e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1942650 Ave neighs/atom = 242.83125 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 252.854751023951, Press = -1.00272061894961 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 13.41 | 13.41 | 13.41 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 6000 -58427.707 -58427.707 -58692.575 -58692.575 256.17023 256.17023 45207.706 45207.706 3331.915 3331.915 7000 -58437.373 -58437.373 -58695.545 -58695.545 249.69471 249.69471 45236.381 45236.381 90.679802 90.679802 Loop time of 269.939 on 1 procs for 1000 steps with 8000 atoms Performance: 0.320 ns/day, 74.983 hours/ns, 3.705 timesteps/s 76.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 269.38 | 269.38 | 269.38 | 0.0 | 99.79 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.083118 | 0.083118 | 0.083118 | 0.0 | 0.03 Output | 3.77e-05 | 3.77e-05 | 3.77e-05 | 0.0 | 0.00 Modify | 0.4157 | 0.4157 | 0.4157 | 0.0 | 0.15 Other | | 0.05574 | | | 0.02 Nlocal: 8000.00 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 12817.0 ave 12817 max 12817 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 1.94679e+06 ave 1.94679e+06 max 1.94679e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1946794 Ave neighs/atom = 243.34925 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 253.010671402923, Press = 53.6429187593545 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 13.41 | 13.41 | 13.41 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 7000 -58437.373 -58437.373 -58695.545 -58695.545 249.69471 249.69471 45236.381 45236.381 90.679802 90.679802 8000 -58429.487 -58429.487 -58694.631 -58694.631 256.43741 256.43741 45256.049 45256.049 -1592.2759 -1592.2759 Loop time of 277.496 on 1 procs for 1000 steps with 8000 atoms Performance: 0.311 ns/day, 77.082 hours/ns, 3.604 timesteps/s 74.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 276.96 | 276.96 | 276.96 | 0.0 | 99.81 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.12292 | 0.12292 | 0.12292 | 0.0 | 0.04 Output | 4.61e-05 | 4.61e-05 | 4.61e-05 | 0.0 | 0.00 Modify | 0.35984 | 0.35984 | 0.35984 | 0.0 | 0.13 Other | | 0.05673 | | | 0.02 Nlocal: 8000.00 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 12817.0 ave 12817 max 12817 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 1.94402e+06 ave 1.94402e+06 max 1.94402e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1944016 Ave neighs/atom = 243.00200 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 253.117494184717, Press = 1.30387101955417 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 13.41 | 13.41 | 13.41 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 8000 -58429.487 -58429.487 -58694.631 -58694.631 256.43741 256.43741 45256.049 45256.049 -1592.2759 -1592.2759 9000 -58433.67 -58433.67 -58693.077 -58693.077 250.88891 250.88891 45228.884 45228.884 1102.0405 1102.0405 Loop time of 261.75 on 1 procs for 1000 steps with 8000 atoms Performance: 0.330 ns/day, 72.708 hours/ns, 3.820 timesteps/s 78.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 261.2 | 261.2 | 261.2 | 0.0 | 99.79 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.082455 | 0.082455 | 0.082455 | 0.0 | 0.03 Output | 4.55e-05 | 4.55e-05 | 4.55e-05 | 0.0 | 0.00 Modify | 0.41217 | 0.41217 | 0.41217 | 0.0 | 0.16 Other | | 0.05545 | | | 0.02 Nlocal: 8000.00 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 12817.0 ave 12817 max 12817 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 1.94215e+06 ave 1.94215e+06 max 1.94215e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1942150 Ave neighs/atom = 242.76875 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 253.040544748544, Press = 4.96521565260657 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 13.41 | 13.41 | 13.41 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 9000 -58433.67 -58433.67 -58693.077 -58693.077 250.88891 250.88891 45228.884 45228.884 1102.0405 1102.0405 10000 -58435.559 -58435.559 -58697.41 -58697.41 253.25205 253.25205 45239.163 45239.163 -187.06901 -187.06901 Loop time of 246.833 on 1 procs for 1000 steps with 8000 atoms Performance: 0.350 ns/day, 68.565 hours/ns, 4.051 timesteps/s 83.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 246.29 | 246.29 | 246.29 | 0.0 | 99.78 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.082822 | 0.082822 | 0.082822 | 0.0 | 0.03 Output | 3.76e-05 | 3.76e-05 | 3.76e-05 | 0.0 | 0.00 Modify | 0.40772 | 0.40772 | 0.40772 | 0.0 | 0.17 Other | | 0.05597 | | | 0.02 Nlocal: 8000.00 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 12817.0 ave 12817 max 12817 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 1.94446e+06 ave 1.94446e+06 max 1.94446e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1944458 Ave neighs/atom = 243.05725 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 253.125933397922, Press = 9.6239330274898 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 13.41 | 13.41 | 13.41 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 10000 -58435.559 -58435.559 -58697.41 -58697.41 253.25205 253.25205 45239.163 45239.163 -187.06901 -187.06901 11000 -58427.913 -58427.913 -58691.773 -58691.773 255.19557 255.19557 45253.907 45253.907 -1158.4733 -1158.4733 Loop time of 249.967 on 1 procs for 1000 steps with 8000 atoms Performance: 0.346 ns/day, 69.435 hours/ns, 4.001 timesteps/s 82.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 249.46 | 249.46 | 249.46 | 0.0 | 99.80 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.1035 | 0.1035 | 0.1035 | 0.0 | 0.04 Output | 4.64e-05 | 4.64e-05 | 4.64e-05 | 0.0 | 0.00 Modify | 0.36686 | 0.36686 | 0.36686 | 0.0 | 0.15 Other | | 0.0358 | | | 0.01 Nlocal: 8000.00 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 12817.0 ave 12817 max 12817 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 1.94354e+06 ave 1.94354e+06 max 1.94354e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1943536 Ave neighs/atom = 242.94200 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 253.108412701678, Press = 0.49733998490863 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 13.41 | 13.41 | 13.41 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 11000 -58427.913 -58427.913 -58691.773 -58691.773 255.19557 255.19557 45253.907 45253.907 -1158.4733 -1158.4733 12000 -58434.498 -58434.498 -58695.487 -58695.487 252.41823 252.41823 45212.882 45212.882 2451.3754 2451.3754 Loop time of 239.949 on 1 procs for 1000 steps with 8000 atoms Performance: 0.360 ns/day, 66.652 hours/ns, 4.168 timesteps/s 85.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 239.4 | 239.4 | 239.4 | 0.0 | 99.77 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.13799 | 0.13799 | 0.13799 | 0.0 | 0.06 Output | 5.52e-05 | 5.52e-05 | 5.52e-05 | 0.0 | 0.00 Modify | 0.3803 | 0.3803 | 0.3803 | 0.0 | 0.16 Other | | 0.03533 | | | 0.01 Nlocal: 8000.00 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 12817.0 ave 12817 max 12817 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 1.94288e+06 ave 1.94288e+06 max 1.94288e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1942876 Ave neighs/atom = 242.85950 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 253.225237891348, Press = 2.34279493370534 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 13.41 | 13.41 | 13.41 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 12000 -58434.498 -58434.498 -58695.487 -58695.487 252.41823 252.41823 45212.882 45212.882 2451.3754 2451.3754 13000 -58434.281 -58434.281 -58695.645 -58695.645 252.78128 252.78128 45244.049 45244.049 -604.99578 -604.99578 Loop time of 245.857 on 1 procs for 1000 steps with 8000 atoms Performance: 0.351 ns/day, 68.294 hours/ns, 4.067 timesteps/s 83.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 245.36 | 245.36 | 245.36 | 0.0 | 99.80 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0828 | 0.0828 | 0.0828 | 0.0 | 0.03 Output | 3.83e-05 | 3.83e-05 | 3.83e-05 | 0.0 | 0.00 Modify | 0.37518 | 0.37518 | 0.37518 | 0.0 | 0.15 Other | | 0.03521 | | | 0.01 Nlocal: 8000.00 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 12817.0 ave 12817 max 12817 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 1.94580e+06 ave 1.9458e+06 max 1.9458e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1945800 Ave neighs/atom = 243.22500 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 253.299140953076, Press = 11.3913755104827 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 13.41 | 13.41 | 13.41 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 13000 -58434.281 -58434.281 -58695.645 -58695.645 252.78128 252.78128 45244.049 45244.049 -604.99578 -604.99578 14000 -58431.343 -58431.343 -58694.178 -58694.178 254.20467 254.20467 45265.649 45265.649 -2513.205 -2513.205 Loop time of 249.84 on 1 procs for 1000 steps with 8000 atoms Performance: 0.346 ns/day, 69.400 hours/ns, 4.003 timesteps/s 82.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 249.29 | 249.29 | 249.29 | 0.0 | 99.78 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.11066 | 0.11066 | 0.11066 | 0.0 | 0.04 Output | 4.58e-05 | 4.58e-05 | 4.58e-05 | 0.0 | 0.00 Modify | 0.4022 | 0.4022 | 0.4022 | 0.0 | 0.16 Other | | 0.03543 | | | 0.01 Nlocal: 8000.00 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 12817.0 ave 12817 max 12817 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 1.94289e+06 ave 1.94289e+06 max 1.94289e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1942886 Ave neighs/atom = 242.86075 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 253.273808204807, Press = -2.03702213218959 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 13.41 | 13.41 | 13.41 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 14000 -58431.343 -58431.343 -58694.178 -58694.178 254.20467 254.20467 45265.649 45265.649 -2513.205 -2513.205 15000 -58435.027 -58435.027 -58696.849 -58696.849 253.22399 253.22399 45212.584 45212.584 2432.5635 2432.5635 Loop time of 243.472 on 1 procs for 1000 steps with 8000 atoms Performance: 0.355 ns/day, 67.631 hours/ns, 4.107 timesteps/s 84.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 242.95 | 242.95 | 242.95 | 0.0 | 99.78 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.082815 | 0.082815 | 0.082815 | 0.0 | 0.03 Output | 4.66e-05 | 4.66e-05 | 4.66e-05 | 0.0 | 0.00 Modify | 0.40868 | 0.40868 | 0.40868 | 0.0 | 0.17 Other | | 0.03518 | | | 0.01 Nlocal: 8000.00 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 12817.0 ave 12817 max 12817 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 1.94175e+06 ave 1.94175e+06 max 1.94175e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1941752 Ave neighs/atom = 242.71900 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 253.258193082197, Press = 0.678788775743847 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 13.41 | 13.41 | 13.41 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 15000 -58435.027 -58435.027 -58696.849 -58696.849 253.22399 253.22399 45212.584 45212.584 2432.5635 2432.5635 16000 -58432.338 -58432.338 -58691.829 -58691.829 250.97035 250.97035 45241.418 45241.418 -115.59284 -115.59284 Loop time of 254.513 on 1 procs for 1000 steps with 8000 atoms Performance: 0.339 ns/day, 70.698 hours/ns, 3.929 timesteps/s 80.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 254.01 | 254.01 | 254.01 | 0.0 | 99.80 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.082544 | 0.082544 | 0.082544 | 0.0 | 0.03 Output | 4.73e-05 | 4.73e-05 | 4.73e-05 | 0.0 | 0.00 Modify | 0.36867 | 0.36867 | 0.36867 | 0.0 | 0.14 Other | | 0.05527 | | | 0.02 Nlocal: 8000.00 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 12817.0 ave 12817 max 12817 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 1.94557e+06 ave 1.94557e+06 max 1.94557e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1945572 Ave neighs/atom = 243.19650 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 253.355132478483, Press = 7.16665962799985 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 13.41 | 13.41 | 13.41 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 16000 -58432.338 -58432.338 -58691.829 -58691.829 250.97035 250.97035 45241.418 45241.418 -115.59284 -115.59284 17000 -58429.053 -58429.053 -58697.425 -58697.425 259.55982 259.55982 45260.621 45260.621 -2155.0082 -2155.0082 Loop time of 256.979 on 1 procs for 1000 steps with 8000 atoms Performance: 0.336 ns/day, 71.383 hours/ns, 3.891 timesteps/s 79.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 256.53 | 256.53 | 256.53 | 0.0 | 99.82 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.088044 | 0.088044 | 0.088044 | 0.0 | 0.03 Output | 4.44e-05 | 4.44e-05 | 4.44e-05 | 0.0 | 0.00 Modify | 0.32961 | 0.32961 | 0.32961 | 0.0 | 0.13 Other | | 0.03527 | | | 0.01 Nlocal: 8000.00 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 12817.0 ave 12817 max 12817 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 1.94401e+06 ave 1.94401e+06 max 1.94401e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1944008 Ave neighs/atom = 243.00100 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 253.358043428471, Press = -0.759963635574372 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 13.41 | 13.41 | 13.41 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 17000 -58429.053 -58429.053 -58697.425 -58697.425 259.55982 259.55982 45260.621 45260.621 -2155.0082 -2155.0082 18000 -58431.902 -58431.902 -58695.625 -58695.625 255.06313 255.06313 45210.81 45210.81 2725.1807 2725.1807 Loop time of 250.116 on 1 procs for 1000 steps with 8000 atoms Performance: 0.345 ns/day, 69.477 hours/ns, 3.998 timesteps/s 81.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 249.58 | 249.58 | 249.58 | 0.0 | 99.79 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.12278 | 0.12278 | 0.12278 | 0.0 | 0.05 Output | 5.61e-05 | 5.61e-05 | 5.61e-05 | 0.0 | 0.00 Modify | 0.37685 | 0.37685 | 0.37685 | 0.0 | 0.15 Other | | 0.03519 | | | 0.01 Nlocal: 8000.00 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 12817.0 ave 12817 max 12817 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 1.94168e+06 ave 1.94168e+06 max 1.94168e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1941682 Ave neighs/atom = 242.71025 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 253.450033726575, Press = 0.738464021995704 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 13.41 | 13.41 | 13.41 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 18000 -58431.902 -58431.902 -58695.625 -58695.625 255.06313 255.06313 45210.81 45210.81 2725.1807 2725.1807 19000 -58430.705 -58430.705 -58693.86 -58693.86 254.51374 254.51374 45246.657 45246.657 -675.29979 -675.29979 Loop time of 253.675 on 1 procs for 1000 steps with 8000 atoms Performance: 0.341 ns/day, 70.465 hours/ns, 3.942 timesteps/s 80.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 253.09 | 253.09 | 253.09 | 0.0 | 99.77 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.14191 | 0.14191 | 0.14191 | 0.0 | 0.06 Output | 4.56e-05 | 4.56e-05 | 4.56e-05 | 0.0 | 0.00 Modify | 0.38572 | 0.38572 | 0.38572 | 0.0 | 0.15 Other | | 0.05591 | | | 0.02 Nlocal: 8000.00 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 12817.0 ave 12817 max 12817 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 1.94608e+06 ave 1.94608e+06 max 1.94608e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1946084 Ave neighs/atom = 243.26050 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 253.462318867316, Press = 8.51338752143024 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 13.41 | 13.41 | 13.41 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 19000 -58430.705 -58430.705 -58693.86 -58693.86 254.51374 254.51374 45246.657 45246.657 -675.29979 -675.29979 20000 -58435.997 -58435.997 -58695.582 -58695.582 251.06036 251.06036 45260.21 45260.21 -2167.4408 -2167.4408 Loop time of 258.989 on 1 procs for 1000 steps with 8000 atoms Performance: 0.334 ns/day, 71.941 hours/ns, 3.861 timesteps/s 79.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 258.48 | 258.48 | 258.48 | 0.0 | 99.80 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.10543 | 0.10543 | 0.10543 | 0.0 | 0.04 Output | 4.58e-05 | 4.58e-05 | 4.58e-05 | 0.0 | 0.00 Modify | 0.34753 | 0.34753 | 0.34753 | 0.0 | 0.13 Other | | 0.05609 | | | 0.02 Nlocal: 8000.00 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 12817.0 ave 12817 max 12817 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 1.94298e+06 ave 1.94298e+06 max 1.94298e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1942982 Ave neighs/atom = 242.87275 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 253.468962370649, Press = -1.05833421581646 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 13.41 | 13.41 | 13.41 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 20000 -58435.997 -58435.997 -58695.582 -58695.582 251.06036 251.06036 45260.21 45260.21 -2167.4408 -2167.4408 21000 -58430.303 -58430.303 -58692.227 -58692.227 253.32299 253.32299 45224.376 45224.376 1631.4662 1631.4662 Loop time of 252.896 on 1 procs for 1000 steps with 8000 atoms Performance: 0.342 ns/day, 70.249 hours/ns, 3.954 timesteps/s 81.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 252.37 | 252.37 | 252.37 | 0.0 | 99.79 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.083217 | 0.083217 | 0.083217 | 0.0 | 0.03 Output | 6.41e-05 | 6.41e-05 | 6.41e-05 | 0.0 | 0.00 Modify | 0.41168 | 0.41168 | 0.41168 | 0.0 | 0.16 Other | | 0.0358 | | | 0.01 Nlocal: 8000.00 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 12817.0 ave 12817 max 12817 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 1.94225e+06 ave 1.94225e+06 max 1.94225e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1942254 Ave neighs/atom = 242.78175 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 253.474534125785, Press = 1.42588711325838 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 13.41 | 13.41 | 13.41 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 21000 -58430.303 -58430.303 -58692.227 -58692.227 253.32299 253.32299 45224.376 45224.376 1631.4662 1631.4662 22000 -58425.359 -58425.359 -58691.71 -58691.71 257.60435 257.60435 45247.266 45247.266 -489.65496 -489.65496 Loop time of 242.276 on 1 procs for 1000 steps with 8000 atoms Performance: 0.357 ns/day, 67.299 hours/ns, 4.128 timesteps/s 84.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 241.73 | 241.73 | 241.73 | 0.0 | 99.77 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.10279 | 0.10279 | 0.10279 | 0.0 | 0.04 Output | 4.71e-05 | 4.71e-05 | 4.71e-05 | 0.0 | 0.00 Modify | 0.39028 | 0.39028 | 0.39028 | 0.0 | 0.16 Other | | 0.05538 | | | 0.02 Nlocal: 8000.00 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 12817.0 ave 12817 max 12817 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 1.94584e+06 ave 1.94584e+06 max 1.94584e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1945836 Ave neighs/atom = 243.22950 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 253.455947611386, Press = 2.91345724543643 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 13.41 | 13.41 | 13.41 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 22000 -58425.359 -58425.359 -58691.71 -58691.71 257.60435 257.60435 45247.266 45247.266 -489.65496 -489.65496 23000 -58433.727 -58433.727 -58695.441 -58695.441 253.12032 253.12032 45248.203 45248.203 -981.76547 -981.76547 Loop time of 234.375 on 1 procs for 1000 steps with 8000 atoms Performance: 0.369 ns/day, 65.104 hours/ns, 4.267 timesteps/s 87.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 233.9 | 233.9 | 233.9 | 0.0 | 99.80 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.10376 | 0.10376 | 0.10376 | 0.0 | 0.04 Output | 4.97e-05 | 4.97e-05 | 4.97e-05 | 0.0 | 0.00 Modify | 0.33128 | 0.33128 | 0.33128 | 0.0 | 0.14 Other | | 0.0355 | | | 0.02 Nlocal: 8000.00 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 12817.0 ave 12817 max 12817 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 1.94308e+06 ave 1.94308e+06 max 1.94308e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1943082 Ave neighs/atom = 242.88525 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 253.488531725994, Press = 0.0877842285863002 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 13.41 | 13.41 | 13.41 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 23000 -58433.727 -58433.727 -58695.441 -58695.441 253.12032 253.12032 45248.203 45248.203 -981.76547 -981.76547 24000 -58431.679 -58431.679 -58693.232 -58693.232 252.96479 252.96479 45199.541 45199.541 3960.4324 3960.4324 Loop time of 233.8 on 1 procs for 1000 steps with 8000 atoms Performance: 0.370 ns/day, 64.945 hours/ns, 4.277 timesteps/s 87.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 233.36 | 233.36 | 233.36 | 0.0 | 99.81 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.082635 | 0.082635 | 0.082635 | 0.0 | 0.04 Output | 4.16e-05 | 4.16e-05 | 4.16e-05 | 0.0 | 0.00 Modify | 0.32299 | 0.32299 | 0.32299 | 0.0 | 0.14 Other | | 0.03708 | | | 0.02 Nlocal: 8000.00 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 12817.0 ave 12817 max 12817 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 1.94294e+06 ave 1.94294e+06 max 1.94294e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1942940 Ave neighs/atom = 242.86750 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 253.477736327307, Press = 0.908096436542299 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 13.41 | 13.41 | 13.41 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 24000 -58431.679 -58431.679 -58693.232 -58693.232 252.96479 252.96479 45199.541 45199.541 3960.4324 3960.4324 25000 -58439.95 -58439.95 -58697.681 -58697.681 249.2674 249.2674 45246.724 45246.724 -977.33657 -977.33657 Loop time of 232.086 on 1 procs for 1000 steps with 8000 atoms Performance: 0.372 ns/day, 64.468 hours/ns, 4.309 timesteps/s 88.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 231.59 | 231.59 | 231.59 | 0.0 | 99.79 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.1226 | 0.1226 | 0.1226 | 0.0 | 0.05 Output | 4.17e-05 | 4.17e-05 | 4.17e-05 | 0.0 | 0.00 Modify | 0.32878 | 0.32878 | 0.32878 | 0.0 | 0.14 Other | | 0.04112 | | | 0.02 Nlocal: 8000.00 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 12817.0 ave 12817 max 12817 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 1.94761e+06 ave 1.94761e+06 max 1.94761e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1947606 Ave neighs/atom = 243.45075 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 253.419144893701, Press = 5.1139422130796 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 13.41 | 13.41 | 13.41 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 25000 -58439.95 -58439.95 -58697.681 -58697.681 249.2674 249.2674 45246.724 45246.724 -977.33657 -977.33657 26000 -58434.267 -58434.267 -58697.684 -58697.684 254.76663 254.76663 45253.98 45253.98 -1679.7326 -1679.7326 Loop time of 231.451 on 1 procs for 1000 steps with 8000 atoms Performance: 0.373 ns/day, 64.292 hours/ns, 4.321 timesteps/s 88.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 230.9 | 230.9 | 230.9 | 0.0 | 99.76 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.10836 | 0.10836 | 0.10836 | 0.0 | 0.05 Output | 4.6e-05 | 4.6e-05 | 4.6e-05 | 0.0 | 0.00 Modify | 0.38952 | 0.38952 | 0.38952 | 0.0 | 0.17 Other | | 0.05537 | | | 0.02 Nlocal: 8000.00 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 12817.0 ave 12817 max 12817 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 1.94275e+06 ave 1.94275e+06 max 1.94275e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1942748 Ave neighs/atom = 242.84350 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 253.40991235816, Press = -0.552359063355497 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 13.41 | 13.41 | 13.41 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 26000 -58434.267 -58434.267 -58697.684 -58697.684 254.76663 254.76663 45253.98 45253.98 -1679.7326 -1679.7326 27000 -58432.415 -58432.415 -58695.79 -58695.79 254.72639 254.72639 45222.194 45222.194 1576.2888 1576.2888 Loop time of 232.432 on 1 procs for 1000 steps with 8000 atoms Performance: 0.372 ns/day, 64.565 hours/ns, 4.302 timesteps/s 88.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 231.92 | 231.92 | 231.92 | 0.0 | 99.78 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.10296 | 0.10296 | 0.10296 | 0.0 | 0.04 Output | 4.56e-05 | 4.56e-05 | 4.56e-05 | 0.0 | 0.00 Modify | 0.3498 | 0.3498 | 0.3498 | 0.0 | 0.15 Other | | 0.05556 | | | 0.02 Nlocal: 8000.00 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 12817.0 ave 12817 max 12817 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 1.94194e+06 ave 1.94194e+06 max 1.94194e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1941944 Ave neighs/atom = 242.74300 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 253.410059734877, Press = 1.05955693985385 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 13.41 | 13.41 | 13.41 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 27000 -58432.415 -58432.415 -58695.79 -58695.79 254.72639 254.72639 45222.194 45222.194 1576.2888 1576.2888 28000 -58432.609 -58432.609 -58692.481 -58692.481 251.33854 251.33854 45242.652 45242.652 -212.37546 -212.37546 Loop time of 214.232 on 1 procs for 1000 steps with 8000 atoms Performance: 0.403 ns/day, 59.509 hours/ns, 4.668 timesteps/s 94.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 213.79 | 213.79 | 213.79 | 0.0 | 99.79 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.081675 | 0.081675 | 0.081675 | 0.0 | 0.04 Output | 3.85e-05 | 3.85e-05 | 3.85e-05 | 0.0 | 0.00 Modify | 0.32436 | 0.32436 | 0.32436 | 0.0 | 0.15 Other | | 0.03475 | | | 0.02 Nlocal: 8000.00 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 12817.0 ave 12817 max 12817 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 1.94496e+06 ave 1.94496e+06 max 1.94496e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1944962 Ave neighs/atom = 243.12025 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 253.446716615301, Press = 2.58387802242392 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 13.41 | 13.41 | 13.41 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 28000 -58432.609 -58432.609 -58692.481 -58692.481 251.33854 251.33854 45242.652 45242.652 -212.37546 -212.37546 29000 -58434.723 -58434.723 -58693.598 -58693.598 250.37418 250.37418 45253.617 45253.617 -1374.433 -1374.433 Loop time of 215.975 on 1 procs for 1000 steps with 8000 atoms Performance: 0.400 ns/day, 59.993 hours/ns, 4.630 timesteps/s 94.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 215.53 | 215.53 | 215.53 | 0.0 | 99.79 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.081728 | 0.081728 | 0.081728 | 0.0 | 0.04 Output | 3.66e-05 | 3.66e-05 | 3.66e-05 | 0.0 | 0.00 Modify | 0.32873 | 0.32873 | 0.32873 | 0.0 | 0.15 Other | | 0.03481 | | | 0.02 Nlocal: 8000.00 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 12817.0 ave 12817 max 12817 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 1.94332e+06 ave 1.94332e+06 max 1.94332e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1943320 Ave neighs/atom = 242.91500 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 253.46281779128, Press = -0.289807857946947 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 13.41 | 13.41 | 13.41 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 29000 -58434.723 -58434.723 -58693.598 -58693.598 250.37418 250.37418 45253.617 45253.617 -1374.433 -1374.433 30000 -58429.14 -58429.14 -58693.157 -58693.157 255.34731 255.34731 45198.005 45198.005 4190.5062 4190.5062 Loop time of 214.006 on 1 procs for 1000 steps with 8000 atoms Performance: 0.404 ns/day, 59.446 hours/ns, 4.673 timesteps/s 94.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 213.56 | 213.56 | 213.56 | 0.0 | 99.79 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.081609 | 0.081609 | 0.081609 | 0.0 | 0.04 Output | 3.76e-05 | 3.76e-05 | 3.76e-05 | 0.0 | 0.00 Modify | 0.33209 | 0.33209 | 0.33209 | 0.0 | 0.16 Other | | 0.03472 | | | 0.02 Nlocal: 8000.00 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 12817.0 ave 12817 max 12817 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 1.94251e+06 ave 1.94251e+06 max 1.94251e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1942506 Ave neighs/atom = 242.81325 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 253.481920191219, Press = 0.646297546120135 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 13.41 | 13.41 | 13.41 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 30000 -58429.14 -58429.14 -58693.157 -58693.157 255.34731 255.34731 45198.005 45198.005 4190.5062 4190.5062 31000 -58434.343 -58434.343 -58695.08 -58695.08 252.1752 252.1752 45250.382 45250.382 -1080.7718 -1080.7718 Loop time of 213.159 on 1 procs for 1000 steps with 8000 atoms Performance: 0.405 ns/day, 59.211 hours/ns, 4.691 timesteps/s 95.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 212.71 | 212.71 | 212.71 | 0.0 | 99.79 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.081899 | 0.081899 | 0.081899 | 0.0 | 0.04 Output | 4.66e-05 | 4.66e-05 | 4.66e-05 | 0.0 | 0.00 Modify | 0.32824 | 0.32824 | 0.32824 | 0.0 | 0.15 Other | | 0.03492 | | | 0.02 Nlocal: 8000.00 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 12817.0 ave 12817 max 12817 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 1.94728e+06 ave 1.94728e+06 max 1.94728e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1947278 Ave neighs/atom = 243.40975 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 253.475857667971, Press = 4.09404265960403 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 13.41 | 13.41 | 13.41 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 31000 -58434.343 -58434.343 -58695.08 -58695.08 252.1752 252.1752 45250.382 45250.382 -1080.7718 -1080.7718 32000 -58432.912 -58432.912 -58694.763 -58694.763 253.25256 253.25256 45252.874 45252.874 -1253.4582 -1253.4582 Loop time of 202.157 on 1 procs for 1000 steps with 8000 atoms Performance: 0.427 ns/day, 56.155 hours/ns, 4.947 timesteps/s 99.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 201.73 | 201.73 | 201.73 | 0.0 | 99.79 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.084504 | 0.084504 | 0.084504 | 0.0 | 0.04 Output | 3.8e-05 | 3.8e-05 | 3.8e-05 | 0.0 | 0.00 Modify | 0.30961 | 0.30961 | 0.30961 | 0.0 | 0.15 Other | | 0.03456 | | | 0.02 Nlocal: 8000.00 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 12817.0 ave 12817 max 12817 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 1.94257e+06 ave 1.94257e+06 max 1.94257e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1942572 Ave neighs/atom = 242.82150 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 253.461328219362, Press = -0.0401516441265106 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 13.41 | 13.41 | 13.41 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 32000 -58432.912 -58432.912 -58694.763 -58694.763 253.25256 253.25256 45252.874 45252.874 -1253.4582 -1253.4582 33000 -58431.298 -58431.298 -58692.492 -58692.492 252.61742 252.61742 45228.8 45228.8 1156.4398 1156.4398 Loop time of 201.942 on 1 procs for 1000 steps with 8000 atoms Performance: 0.428 ns/day, 56.095 hours/ns, 4.952 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 201.52 | 201.52 | 201.52 | 0.0 | 99.79 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.081996 | 0.081996 | 0.081996 | 0.0 | 0.04 Output | 3.79e-05 | 3.79e-05 | 3.79e-05 | 0.0 | 0.00 Modify | 0.30582 | 0.30582 | 0.30582 | 0.0 | 0.15 Other | | 0.03559 | | | 0.02 Nlocal: 8000.00 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 12817.0 ave 12817 max 12817 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 1.94286e+06 ave 1.94286e+06 max 1.94286e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1942860 Ave neighs/atom = 242.85750 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 253.407928184258, Press = 0.824484656763649 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 13.41 | 13.41 | 13.41 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 33000 -58431.298 -58431.298 -58692.492 -58692.492 252.61742 252.61742 45228.8 45228.8 1156.4398 1156.4398 34000 -58434.916 -58434.916 -58697.676 -58697.676 254.13203 254.13203 45241.105 45241.105 -268.30312 -268.30312 Loop time of 201.238 on 1 procs for 1000 steps with 8000 atoms Performance: 0.429 ns/day, 55.899 hours/ns, 4.969 timesteps/s 99.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 200.82 | 200.82 | 200.82 | 0.0 | 99.79 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.080847 | 0.080847 | 0.080847 | 0.0 | 0.04 Output | 4.61e-05 | 4.61e-05 | 4.61e-05 | 0.0 | 0.00 Modify | 0.30641 | 0.30641 | 0.30641 | 0.0 | 0.15 Other | | 0.03441 | | | 0.02 Nlocal: 8000.00 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 12817.0 ave 12817 max 12817 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 1.94477e+06 ave 1.94477e+06 max 1.94477e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1944774 Ave neighs/atom = 243.09675 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 253.400603916191, Press = 2.01391136823687 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 13.41 | 13.41 | 13.41 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 34000 -58434.916 -58434.916 -58697.676 -58697.676 254.13203 254.13203 45241.105 45241.105 -268.30312 -268.30312 35000 -58427.437 -58427.437 -58696.005 -58696.005 259.74892 259.74892 45257.333 45257.333 -1641.1702 -1641.1702 Loop time of 201.935 on 1 procs for 1000 steps with 8000 atoms Performance: 0.428 ns/day, 56.093 hours/ns, 4.952 timesteps/s 99.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 201.51 | 201.51 | 201.51 | 0.0 | 99.79 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.081162 | 0.081162 | 0.081162 | 0.0 | 0.04 Output | 4.54e-05 | 4.54e-05 | 4.54e-05 | 0.0 | 0.00 Modify | 0.3073 | 0.3073 | 0.3073 | 0.0 | 0.15 Other | | 0.03435 | | | 0.02 Nlocal: 8000.00 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 12817.0 ave 12817 max 12817 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 1.94271e+06 ave 1.94271e+06 max 1.94271e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1942712 Ave neighs/atom = 242.83900 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 253.391613456762, Press = -0.0678884304789383 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 13.41 | 13.41 | 13.41 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 35000 -58427.437 -58427.437 -58696.005 -58696.005 259.74892 259.74892 45257.333 45257.333 -1641.1702 -1641.1702 36000 -58430.891 -58430.891 -58695.92 -58695.92 256.32601 256.32601 45216.006 45216.006 2226.7148 2226.7148 Loop time of 202.417 on 1 procs for 1000 steps with 8000 atoms Performance: 0.427 ns/day, 56.227 hours/ns, 4.940 timesteps/s 99.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 201.99 | 201.99 | 201.99 | 0.0 | 99.79 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.081811 | 0.081811 | 0.081811 | 0.0 | 0.04 Output | 3.74e-05 | 3.74e-05 | 3.74e-05 | 0.0 | 0.00 Modify | 0.3071 | 0.3071 | 0.3071 | 0.0 | 0.15 Other | | 0.03449 | | | 0.02 Nlocal: 8000.00 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 12817.0 ave 12817 max 12817 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 1.94243e+06 ave 1.94243e+06 max 1.94243e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1942426 Ave neighs/atom = 242.80325 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 253.376193471956, Press = 0.574981132581241 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 13.41 | 13.41 | 13.41 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 36000 -58430.891 -58430.891 -58695.92 -58695.92 256.32601 256.32601 45216.006 45216.006 2226.7148 2226.7148 37000 -58438.027 -58438.027 -58699.812 -58699.812 253.18858 253.18858 45243.302 45243.302 -787.38982 -787.38982 Loop time of 202.802 on 1 procs for 1000 steps with 8000 atoms Performance: 0.426 ns/day, 56.334 hours/ns, 4.931 timesteps/s 99.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 202.38 | 202.38 | 202.38 | 0.0 | 99.79 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.080909 | 0.080909 | 0.080909 | 0.0 | 0.04 Output | 4.66e-05 | 4.66e-05 | 4.66e-05 | 0.0 | 0.00 Modify | 0.30598 | 0.30598 | 0.30598 | 0.0 | 0.15 Other | | 0.0343 | | | 0.02 Nlocal: 8000.00 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 12817.0 ave 12817 max 12817 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 1.94525e+06 ave 1.94525e+06 max 1.94525e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1945246 Ave neighs/atom = 243.15575 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 253.346677844765, Press = 2.62042267404823 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 13.41 | 13.41 | 13.41 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 37000 -58438.027 -58438.027 -58699.812 -58699.812 253.18858 253.18858 45243.302 45243.302 -787.38982 -787.38982 38000 -58431.509 -58431.509 -58693.964 -58693.964 253.83667 253.83667 45259.87 45259.87 -1941.2474 -1941.2474 Loop time of 202.771 on 1 procs for 1000 steps with 8000 atoms Performance: 0.426 ns/day, 56.325 hours/ns, 4.932 timesteps/s 99.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 202.35 | 202.35 | 202.35 | 0.0 | 99.79 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.081566 | 0.081566 | 0.081566 | 0.0 | 0.04 Output | 4.93e-05 | 4.93e-05 | 4.93e-05 | 0.0 | 0.00 Modify | 0.30811 | 0.30811 | 0.30811 | 0.0 | 0.15 Other | | 0.03461 | | | 0.02 Nlocal: 8000.00 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 12817.0 ave 12817 max 12817 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 1.94251e+06 ave 1.94251e+06 max 1.94251e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1942512 Ave neighs/atom = 242.81400 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 253.307211328893, Press = -0.613988122124766 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 13.41 | 13.41 | 13.41 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 38000 -58431.509 -58431.509 -58693.964 -58693.964 253.83667 253.83667 45259.87 45259.87 -1941.2474 -1941.2474 39000 -58436.223 -58436.223 -58699.502 -58699.502 254.63397 254.63397 45214.54 45214.54 2114.8167 2114.8167 Loop time of 200.197 on 1 procs for 1000 steps with 8000 atoms Performance: 0.432 ns/day, 55.610 hours/ns, 4.995 timesteps/s 99.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 199.77 | 199.77 | 199.77 | 0.0 | 99.79 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.081261 | 0.081261 | 0.081261 | 0.0 | 0.04 Output | 3.72e-05 | 3.72e-05 | 3.72e-05 | 0.0 | 0.00 Modify | 0.30834 | 0.30834 | 0.30834 | 0.0 | 0.15 Other | | 0.03425 | | | 0.02 Nlocal: 8000.00 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 12817.0 ave 12817 max 12817 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 1.94221e+06 ave 1.94221e+06 max 1.94221e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1942210 Ave neighs/atom = 242.77625 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 253.283540938364, Press = 0.650882297898347 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 13.41 | 13.41 | 13.41 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 39000 -58436.223 -58436.223 -58699.502 -58699.502 254.63397 254.63397 45214.54 45214.54 2114.8167 2114.8167 40000 -58434.567 -58434.567 -58694.074 -58694.074 250.98573 250.98573 45241.574 45241.574 -236.96004 -236.96004 Loop time of 199.241 on 1 procs for 1000 steps with 8000 atoms Performance: 0.434 ns/day, 55.345 hours/ns, 5.019 timesteps/s 99.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 198.82 | 198.82 | 198.82 | 0.0 | 99.79 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.080663 | 0.080663 | 0.080663 | 0.0 | 0.04 Output | 3.74e-05 | 3.74e-05 | 3.74e-05 | 0.0 | 0.00 Modify | 0.3045 | 0.3045 | 0.3045 | 0.0 | 0.15 Other | | 0.03405 | | | 0.02 Nlocal: 8000.00 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 12817.0 ave 12817 max 12817 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 1.94468e+06 ave 1.94468e+06 max 1.94468e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1944678 Ave neighs/atom = 243.08475 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 253.298808552839, Press = 1.60315092711532 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 13.41 | 13.41 | 13.41 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 40000 -58434.567 -58434.567 -58694.074 -58694.074 250.98573 250.98573 45241.574 45241.574 -236.96004 -236.96004 41000 -58425.946 -58425.946 -58692.794 -58692.794 258.08528 258.08528 45247.293 45247.293 -471.99074 -471.99074 Loop time of 199.93 on 1 procs for 1000 steps with 8000 atoms Performance: 0.432 ns/day, 55.536 hours/ns, 5.002 timesteps/s 99.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 199.51 | 199.51 | 199.51 | 0.0 | 99.79 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.08143 | 0.08143 | 0.08143 | 0.0 | 0.04 Output | 4.03e-05 | 4.03e-05 | 4.03e-05 | 0.0 | 0.00 Modify | 0.30573 | 0.30573 | 0.30573 | 0.0 | 0.15 Other | | 0.03432 | | | 0.02 Nlocal: 8000.00 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 12817.0 ave 12817 max 12817 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 1.94328e+06 ave 1.94328e+06 max 1.94328e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1943278 Ave neighs/atom = 242.90975 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 253.320430009394, Press = 0.212856890994375 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 13.41 | 13.41 | 13.41 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 41000 -58425.946 -58425.946 -58692.794 -58692.794 258.08528 258.08528 45247.293 45247.293 -471.99074 -471.99074 42000 -58432.35 -58432.35 -58691.717 -58691.717 250.8498 250.8498 45230.833 45230.833 943.63614 943.63614 Loop time of 199.175 on 1 procs for 1000 steps with 8000 atoms Performance: 0.434 ns/day, 55.326 hours/ns, 5.021 timesteps/s 99.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 198.75 | 198.75 | 198.75 | 0.0 | 99.79 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.081334 | 0.081334 | 0.081334 | 0.0 | 0.04 Output | 3.81e-05 | 3.81e-05 | 3.81e-05 | 0.0 | 0.00 Modify | 0.31112 | 0.31112 | 0.31112 | 0.0 | 0.16 Other | | 0.03444 | | | 0.02 Nlocal: 8000.00 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 12817.0 ave 12817 max 12817 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 1.94324e+06 ave 1.94324e+06 max 1.94324e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1943236 Ave neighs/atom = 242.90450 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 253.330520931702, Press = 0.771015165170587 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 13.41 | 13.41 | 13.41 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 42000 -58432.35 -58432.35 -58691.717 -58691.717 250.8498 250.8498 45230.833 45230.833 943.63614 943.63614 43000 -58437.945 -58437.945 -58696.699 -58696.699 250.25652 250.25652 45240.664 45240.664 -376.40862 -376.40862 Loop time of 193.001 on 1 procs for 1000 steps with 8000 atoms Performance: 0.448 ns/day, 53.611 hours/ns, 5.181 timesteps/s 99.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 192.59 | 192.59 | 192.59 | 0.0 | 99.79 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.081308 | 0.081308 | 0.081308 | 0.0 | 0.04 Output | 3.76e-05 | 3.76e-05 | 3.76e-05 | 0.0 | 0.00 Modify | 0.29903 | 0.29903 | 0.29903 | 0.0 | 0.15 Other | | 0.03343 | | | 0.02 Nlocal: 8000.00 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 12817.0 ave 12817 max 12817 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 1.94486e+06 ave 1.94486e+06 max 1.94486e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1944860 Ave neighs/atom = 243.10750 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 253.338833454405, Press = 1.13126303771144 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 13.41 | 13.41 | 13.41 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 43000 -58437.945 -58437.945 -58696.699 -58696.699 250.25652 250.25652 45240.664 45240.664 -376.40862 -376.40862 44000 -58432.091 -58432.091 -58696.649 -58696.649 255.87096 255.87096 45250.448 45250.448 -1162.4844 -1162.4844 Loop time of 191.333 on 1 procs for 1000 steps with 8000 atoms Performance: 0.452 ns/day, 53.148 hours/ns, 5.226 timesteps/s 99.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 190.92 | 190.92 | 190.92 | 0.0 | 99.79 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.079139 | 0.079139 | 0.079139 | 0.0 | 0.04 Output | 5.73e-05 | 5.73e-05 | 5.73e-05 | 0.0 | 0.00 Modify | 0.29728 | 0.29728 | 0.29728 | 0.0 | 0.16 Other | | 0.03336 | | | 0.02 Nlocal: 8000.00 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 12817.0 ave 12817 max 12817 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 1.94343e+06 ave 1.94343e+06 max 1.94343e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1943426 Ave neighs/atom = 242.92825 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 253.323280395013, Press = -0.303958456793706 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 13.41 | 13.41 | 13.41 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 44000 -58432.091 -58432.091 -58696.649 -58696.649 255.87096 255.87096 45250.448 45250.448 -1162.4844 -1162.4844 45000 -58434.233 -58434.233 -58694.995 -58694.995 252.19966 252.19966 45200.603 45200.603 3727.8853 3727.8853 Loop time of 192.876 on 1 procs for 1000 steps with 8000 atoms Performance: 0.448 ns/day, 53.577 hours/ns, 5.185 timesteps/s 99.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 192.46 | 192.46 | 192.46 | 0.0 | 99.79 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.079597 | 0.079597 | 0.079597 | 0.0 | 0.04 Output | 4.65e-05 | 4.65e-05 | 4.65e-05 | 0.0 | 0.00 Modify | 0.29906 | 0.29906 | 0.29906 | 0.0 | 0.16 Other | | 0.03357 | | | 0.02 Nlocal: 8000.00 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 12817.0 ave 12817 max 12817 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 1.94250e+06 ave 1.9425e+06 max 1.9425e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1942504 Ave neighs/atom = 242.81300 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 253.287263046554, Press = 0.674861239172576 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 13.41 | 13.41 | 13.41 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 45000 -58434.233 -58434.233 -58694.995 -58694.995 252.19966 252.19966 45200.603 45200.603 3727.8853 3727.8853 46000 -58435.293 -58435.293 -58697.163 -58697.163 253.27024 253.27024 45253.731 45253.731 -1549.6187 -1549.6187 Loop time of 192.205 on 1 procs for 1000 steps with 8000 atoms Performance: 0.450 ns/day, 53.390 hours/ns, 5.203 timesteps/s 99.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 191.79 | 191.79 | 191.79 | 0.0 | 99.79 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.079115 | 0.079115 | 0.079115 | 0.0 | 0.04 Output | 3.71e-05 | 3.71e-05 | 3.71e-05 | 0.0 | 0.00 Modify | 0.29908 | 0.29908 | 0.29908 | 0.0 | 0.16 Other | | 0.03353 | | | 0.02 Nlocal: 8000.00 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 12817.0 ave 12817 max 12817 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 1.94654e+06 ave 1.94654e+06 max 1.94654e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1946544 Ave neighs/atom = 243.31800 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 253.272597705231, Press = 2.23074138992169 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 13.41 | 13.41 | 13.41 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 46000 -58435.293 -58435.293 -58697.163 -58697.163 253.27024 253.27024 45253.731 45253.731 -1549.6187 -1549.6187 47000 -58431.205 -58431.205 -58692.674 -58692.674 252.88303 252.88303 45252.835 45252.835 -1162.9314 -1162.9314 Loop time of 192.449 on 1 procs for 1000 steps with 8000 atoms Performance: 0.449 ns/day, 53.458 hours/ns, 5.196 timesteps/s 99.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 192.03 | 192.03 | 192.03 | 0.0 | 99.78 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.079651 | 0.079651 | 0.079651 | 0.0 | 0.04 Output | 3.77e-05 | 3.77e-05 | 3.77e-05 | 0.0 | 0.00 Modify | 0.30215 | 0.30215 | 0.30215 | 0.0 | 0.16 Other | | 0.03355 | | | 0.02 Nlocal: 8000.00 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 12817.0 ave 12817 max 12817 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 1.94203e+06 ave 1.94203e+06 max 1.94203e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1942030 Ave neighs/atom = 242.75375 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 253.272411242938, Press = -0.429048543060861 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 13.41 | 13.41 | 13.41 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 47000 -58431.205 -58431.205 -58692.674 -58692.674 252.88303 252.88303 45252.835 45252.835 -1162.9314 -1162.9314 48000 -58433.764 -58433.764 -58694.529 -58694.529 252.20256 252.20256 45227.123 45227.123 1177.6183 1177.6183 Loop time of 192.153 on 1 procs for 1000 steps with 8000 atoms Performance: 0.450 ns/day, 53.376 hours/ns, 5.204 timesteps/s 99.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 191.74 | 191.74 | 191.74 | 0.0 | 99.79 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.079531 | 0.079531 | 0.079531 | 0.0 | 0.04 Output | 3.79e-05 | 3.79e-05 | 3.79e-05 | 0.0 | 0.00 Modify | 0.29825 | 0.29825 | 0.29825 | 0.0 | 0.16 Other | | 0.03337 | | | 0.02 Nlocal: 8000.00 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 12817.0 ave 12817 max 12817 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 1.94252e+06 ave 1.94252e+06 max 1.94252e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1942522 Ave neighs/atom = 242.81525 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 253.284189981937, Press = 0.758417977287689 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 13.41 | 13.41 | 13.41 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 48000 -58433.764 -58433.764 -58694.529 -58694.529 252.20256 252.20256 45227.123 45227.123 1177.6183 1177.6183 49000 -58431.489 -58431.489 -58692.01 -58692.01 251.96576 251.96576 45245.666 45245.666 -475.61441 -475.61441 Loop time of 191.625 on 1 procs for 1000 steps with 8000 atoms Performance: 0.451 ns/day, 53.229 hours/ns, 5.219 timesteps/s 99.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 191.21 | 191.21 | 191.21 | 0.0 | 99.78 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.079523 | 0.079523 | 0.079523 | 0.0 | 0.04 Output | 4.29e-05 | 4.29e-05 | 4.29e-05 | 0.0 | 0.00 Modify | 0.30025 | 0.30025 | 0.30025 | 0.0 | 0.16 Other | | 0.03383 | | | 0.02 Nlocal: 8000.00 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 12817.0 ave 12817 max 12817 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 1.94431e+06 ave 1.94431e+06 max 1.94431e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1944314 Ave neighs/atom = 243.03925 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 253.311387359755, Press = 0.884286740133286 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 13.41 | 13.41 | 13.41 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 49000 -58431.489 -58431.489 -58692.01 -58692.01 251.96576 251.96576 45245.666 45245.666 -475.61441 -475.61441 50000 -58428.921 -58428.921 -58690.622 -58690.622 253.10672 253.10672 45246.616 45246.616 -428.25715 -428.25715 Loop time of 192.314 on 1 procs for 1000 steps with 8000 atoms Performance: 0.449 ns/day, 53.421 hours/ns, 5.200 timesteps/s 99.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 191.9 | 191.9 | 191.9 | 0.0 | 99.79 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.079409 | 0.079409 | 0.079409 | 0.0 | 0.04 Output | 3.78e-05 | 3.78e-05 | 3.78e-05 | 0.0 | 0.00 Modify | 0.29961 | 0.29961 | 0.29961 | 0.0 | 0.16 Other | | 0.03356 | | | 0.02 Nlocal: 8000.00 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 12817.0 ave 12817 max 12817 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 1.94352e+06 ave 1.94352e+06 max 1.94352e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1943516 Ave neighs/atom = 242.93950 Neighbor list builds = 0 Dangerous builds = 0 if "${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_T253.15.out" else "print 'not_converged' file output/vol_T253.15.out" print '${V}' file output/vol_T253.15.out 45239.6512502299 print "LAMMPS calculation completed" LAMMPS calculation completed quit 0