# 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 ${neigh_skin} bin neighbor 2 bin # create a supercell with cubic lattice (fcc, bcc, sc, or diamond) # using 10*10*10 conventional (orthogonal) unit cells variable latticeconst_converted equal 3.5564776659011836*${_u_distance} variable latticeconst_converted equal 3.5564776659011836*1 lattice diamond ${latticeconst_converted} lattice diamond 3.55647766590118 Lattice spacing in x,y,z = 3.5564777 3.5564777 3.5564777 region simbox block 0 10 0 10 0 10 units lattice create_box 1 simbox Created orthogonal box = (0.0000000 0.0000000 0.0000000) to (35.564777 35.564777 35.564777) 1 by 1 by 1 MPI processor grid create_atoms 1 box Created 8000 atoms create_atoms CPU = 0.001 seconds variable mass_converted equal 12.0107*${_u_mass} variable mass_converted equal 12.0107*1 kim_interactions C #=== BEGIN kim_interactions ================================== pair_style kim MEAM_LAMMPS_Lee_2006_FeC__MO_856956178669_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 44984.2265010191 variable V0_metal equal ${V0}/(${_u_distance}*${_u_distance}*${_u_distance}) variable V0_metal equal 44984.2265010191/(${_u_distance}*${_u_distance}*${_u_distance}) variable V0_metal equal 44984.2265010191/(1*${_u_distance}*${_u_distance}) variable V0_metal equal 44984.2265010191/(1*1*${_u_distance}) variable V0_metal equal 44984.2265010191/(1*1*1) variable V0_metal_times1000 equal ${V0_metal}*1000 variable V0_metal_times1000 equal 44984.2265010191*1000 print "Initial system volume: ${V0_metal} Angstroms^3" Initial system volume: 44984.2265010191 Angstroms^3 # set the time step to 0.001 picoseconds variable timestep_converted equal 0.001*${_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 = 5.6 ghost atom cutoff = 5.6 binsize = 2.8, bins = 13 13 13 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 5.6 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Per MPI rank memory allocation (min/avg/max) = 9.506 | 9.506 | 9.506 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 44984.227 44984.227 6214.8211 6214.8211 1000 -58413.98 -58413.98 -58673.076 -58673.076 250.58857 250.58857 45267.945 45267.945 -1354.3588 -1354.3588 Loop time of 84.7204 on 1 procs for 1000 steps with 8000 atoms Performance: 1.020 ns/day, 23.533 hours/ns, 11.804 timesteps/s 77.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 84.158 | 84.158 | 84.158 | 0.0 | 99.34 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.10521 | 0.10521 | 0.10521 | 0.0 | 0.12 Output | 6.19e-05 | 6.19e-05 | 6.19e-05 | 0.0 | 0.00 Modify | 0.41989 | 0.41989 | 0.41989 | 0.0 | 0.50 Other | | 0.03675 | | | 0.04 Nlocal: 8000.00 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10629.0 ave 10629 max 10629 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: 976000.0 ave 976000 max 976000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 976000 Ave neighs/atom = 122.00000 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 = ${P}" flag: Temp = 0, Press = 0 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 9.887 | 9.887 | 9.887 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 1000 -58413.98 -58413.98 -58673.076 -58673.076 250.58857 250.58857 45267.945 45267.945 -1354.3588 -1354.3588 2000 -58440.74 -58440.74 -58694.815 -58694.815 245.73169 245.73169 45245.981 45245.981 -808.9249 -808.9249 Loop time of 84.9883 on 1 procs for 1000 steps with 8000 atoms Performance: 1.017 ns/day, 23.608 hours/ns, 11.766 timesteps/s 79.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 84.463 | 84.463 | 84.463 | 0.0 | 99.38 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.13456 | 0.13456 | 0.13456 | 0.0 | 0.16 Output | 6.01e-05 | 6.01e-05 | 6.01e-05 | 0.0 | 0.00 Modify | 0.35396 | 0.35396 | 0.35396 | 0.0 | 0.42 Other | | 0.03687 | | | 0.04 Nlocal: 8000.00 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10629.0 ave 10629 max 10629 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 1.01260e+06 ave 1.0126e+06 max 1.0126e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1012600 Ave neighs/atom = 126.57500 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 0, Press = 0 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 9.887 | 9.887 | 9.887 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 2000 -58440.74 -58440.74 -58694.815 -58694.815 245.73169 245.73169 45245.981 45245.981 -808.9249 -808.9249 3000 -58429.814 -58429.814 -58691.632 -58691.632 253.22096 253.22096 45228.841 45228.841 1279.363 1279.363 Loop time of 87.4385 on 1 procs for 1000 steps with 8000 atoms Performance: 0.988 ns/day, 24.288 hours/ns, 11.437 timesteps/s 77.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 86.781 | 86.781 | 86.781 | 0.0 | 99.25 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.15494 | 0.15494 | 0.15494 | 0.0 | 0.18 Output | 5.98e-05 | 5.98e-05 | 5.98e-05 | 0.0 | 0.00 Modify | 0.4652 | 0.4652 | 0.4652 | 0.0 | 0.53 Other | | 0.03762 | | | 0.04 Nlocal: 8000.00 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10629.0 ave 10629 max 10629 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 1.01208e+06 ave 1.01208e+06 max 1.01208e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1012084 Ave neighs/atom = 126.51050 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 0, Press = 0 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 9.891 | 9.891 | 9.891 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 3000 -58429.814 -58429.814 -58691.632 -58691.632 253.22096 253.22096 45228.841 45228.841 1279.363 1279.363 4000 -58431.821 -58431.821 -58697.407 -58697.407 256.8653 256.8653 45244.472 45244.472 -673.74642 -673.74642 Loop time of 82.7587 on 1 procs for 1000 steps with 8000 atoms Performance: 1.044 ns/day, 22.989 hours/ns, 12.083 timesteps/s 81.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 82.294 | 82.294 | 82.294 | 0.0 | 99.44 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.074451 | 0.074451 | 0.074451 | 0.0 | 0.09 Output | 5.47e-05 | 5.47e-05 | 5.47e-05 | 0.0 | 0.00 Modify | 0.35376 | 0.35376 | 0.35376 | 0.0 | 0.43 Other | | 0.03673 | | | 0.04 Nlocal: 8000.00 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10629.0 ave 10629 max 10629 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 1.01266e+06 ave 1.01266e+06 max 1.01266e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1012656 Ave neighs/atom = 126.58200 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 0, Press = 0 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 9.891 | 9.891 | 9.891 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 4000 -58431.821 -58431.821 -58697.407 -58697.407 256.8653 256.8653 45244.472 45244.472 -673.74642 -673.74642 5000 -58436.266 -58436.266 -58695.165 -58695.165 250.39738 250.39738 45254.697 45254.697 -1636.893 -1636.893 Loop time of 86.5133 on 1 procs for 1000 steps with 8000 atoms Performance: 0.999 ns/day, 24.031 hours/ns, 11.559 timesteps/s 77.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 85.978 | 85.978 | 85.978 | 0.0 | 99.38 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.096611 | 0.096611 | 0.096611 | 0.0 | 0.11 Output | 3.85e-05 | 3.85e-05 | 3.85e-05 | 0.0 | 0.00 Modify | 0.40167 | 0.40167 | 0.40167 | 0.0 | 0.46 Other | | 0.03728 | | | 0.04 Nlocal: 8000.00 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10629.0 ave 10629 max 10629 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 1.01185e+06 ave 1.01185e+06 max 1.01185e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1011854 Ave neighs/atom = 126.48175 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 252.761062626003, Press = -54.1723474443005 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 9.891 | 9.891 | 9.891 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 5000 -58436.266 -58436.266 -58695.165 -58695.165 250.39738 250.39738 45254.697 45254.697 -1636.893 -1636.893 6000 -58427.707 -58427.707 -58692.575 -58692.575 256.17032 256.17032 45207.705 45207.705 3331.9832 3331.9832 Loop time of 81.8662 on 1 procs for 1000 steps with 8000 atoms Performance: 1.055 ns/day, 22.741 hours/ns, 12.215 timesteps/s 82.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 81.371 | 81.371 | 81.371 | 0.0 | 99.40 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.075147 | 0.075147 | 0.075147 | 0.0 | 0.09 Output | 4.67e-05 | 4.67e-05 | 4.67e-05 | 0.0 | 0.00 Modify | 0.36324 | 0.36324 | 0.36324 | 0.0 | 0.44 Other | | 0.05682 | | | 0.07 Nlocal: 8000.00 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10629.0 ave 10629 max 10629 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 1.01199e+06 ave 1.01199e+06 max 1.01199e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1011992 Ave neighs/atom = 126.49900 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 252.85475197109, Press = -1.0020504205324 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 9.891 | 9.891 | 9.891 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 6000 -58427.707 -58427.707 -58692.575 -58692.575 256.17032 256.17032 45207.705 45207.705 3331.9832 3331.9832 7000 -58437.373 -58437.373 -58695.545 -58695.545 249.69481 249.69481 45236.382 45236.382 90.620479 90.620479 Loop time of 81.966 on 1 procs for 1000 steps with 8000 atoms Performance: 1.054 ns/day, 22.768 hours/ns, 12.200 timesteps/s 82.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 81.421 | 81.421 | 81.421 | 0.0 | 99.34 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.075313 | 0.075313 | 0.075313 | 0.0 | 0.09 Output | 3.73e-05 | 3.73e-05 | 3.73e-05 | 0.0 | 0.00 Modify | 0.43235 | 0.43235 | 0.43235 | 0.0 | 0.53 Other | | 0.03696 | | | 0.05 Nlocal: 8000.00 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10629.0 ave 10629 max 10629 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 1.01456e+06 ave 1.01456e+06 max 1.01456e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1014556 Ave neighs/atom = 126.81950 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 253.010671325265, Press = 53.6424553279216 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 9.891 | 9.891 | 9.891 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 7000 -58437.373 -58437.373 -58695.545 -58695.545 249.69481 249.69481 45236.382 45236.382 90.620479 90.620479 8000 -58429.487 -58429.487 -58694.631 -58694.631 256.43749 256.43749 45256.048 45256.048 -1592.1902 -1592.1902 Loop time of 83.0371 on 1 procs for 1000 steps with 8000 atoms Performance: 1.040 ns/day, 23.066 hours/ns, 12.043 timesteps/s 81.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 82.453 | 82.453 | 82.453 | 0.0 | 99.30 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.094674 | 0.094674 | 0.094674 | 0.0 | 0.11 Output | 4.65e-05 | 4.65e-05 | 4.65e-05 | 0.0 | 0.00 Modify | 0.45272 | 0.45272 | 0.45272 | 0.0 | 0.55 Other | | 0.03683 | | | 0.04 Nlocal: 8000.00 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10629.0 ave 10629 max 10629 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 1.01262e+06 ave 1.01262e+06 max 1.01262e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1012616 Ave neighs/atom = 126.57700 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 253.117494264522, Press = 1.30424317084192 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 9.891 | 9.891 | 9.891 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 8000 -58429.487 -58429.487 -58694.631 -58694.631 256.43749 256.43749 45256.048 45256.048 -1592.1902 -1592.1902 9000 -58433.67 -58433.67 -58693.077 -58693.077 250.88904 250.88904 45228.884 45228.884 1101.9932 1101.9932 Loop time of 80.9927 on 1 procs for 1000 steps with 8000 atoms Performance: 1.067 ns/day, 22.498 hours/ns, 12.347 timesteps/s 83.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 80.464 | 80.464 | 80.464 | 0.0 | 99.35 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.074541 | 0.074541 | 0.074541 | 0.0 | 0.09 Output | 4.67e-05 | 4.67e-05 | 4.67e-05 | 0.0 | 0.00 Modify | 0.39689 | 0.39689 | 0.39689 | 0.0 | 0.49 Other | | 0.05686 | | | 0.07 Nlocal: 8000.00 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10629.0 ave 10629 max 10629 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 1.01140e+06 ave 1.0114e+06 max 1.0114e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1011402 Ave neighs/atom = 126.42525 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 253.040544829968, Press = 4.96554676537417 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 9.891 | 9.891 | 9.891 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 9000 -58433.67 -58433.67 -58693.077 -58693.077 250.88904 250.88904 45228.884 45228.884 1101.9932 1101.9932 10000 -58435.559 -58435.559 -58697.41 -58697.41 253.25236 253.25236 45239.164 45239.164 -187.19685 -187.19685 Loop time of 80.2127 on 1 procs for 1000 steps with 8000 atoms Performance: 1.077 ns/day, 22.281 hours/ns, 12.467 timesteps/s 83.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 79.673 | 79.673 | 79.673 | 0.0 | 99.33 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.075763 | 0.075763 | 0.075763 | 0.0 | 0.09 Output | 4.56e-05 | 4.56e-05 | 4.56e-05 | 0.0 | 0.00 Modify | 0.36652 | 0.36652 | 0.36652 | 0.0 | 0.46 Other | | 0.09712 | | | 0.12 Nlocal: 8000.00 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10629.0 ave 10629 max 10629 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 1.01304e+06 ave 1.01304e+06 max 1.01304e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1013044 Ave neighs/atom = 126.63050 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 253.125933297144, Press = 9.62371725639966 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 9.891 | 9.891 | 9.891 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 10000 -58435.559 -58435.559 -58697.41 -58697.41 253.25236 253.25236 45239.164 45239.164 -187.19685 -187.19685 11000 -58427.913 -58427.913 -58691.773 -58691.773 255.19523 255.19523 45253.905 45253.905 -1158.3167 -1158.3167 Loop time of 83.6875 on 1 procs for 1000 steps with 8000 atoms Performance: 1.032 ns/day, 23.247 hours/ns, 11.949 timesteps/s 79.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 83.187 | 83.187 | 83.187 | 0.0 | 99.40 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.089388 | 0.089388 | 0.089388 | 0.0 | 0.11 Output | 4.7e-05 | 4.7e-05 | 4.7e-05 | 0.0 | 0.00 Modify | 0.36896 | 0.36896 | 0.36896 | 0.0 | 0.44 Other | | 0.04179 | | | 0.05 Nlocal: 8000.00 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10629.0 ave 10629 max 10629 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 1.01202e+06 ave 1.01202e+06 max 1.01202e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1012022 Ave neighs/atom = 126.50275 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 253.108410304357, Press = 0.497101077321144 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 9.891 | 9.891 | 9.891 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 11000 -58427.913 -58427.913 -58691.773 -58691.773 255.19523 255.19523 45253.905 45253.905 -1158.3167 -1158.3167 12000 -58434.498 -58434.498 -58695.487 -58695.487 252.41862 252.41862 45212.881 45212.881 2451.4377 2451.4377 Loop time of 82.1701 on 1 procs for 1000 steps with 8000 atoms Performance: 1.051 ns/day, 22.825 hours/ns, 12.170 timesteps/s 81.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 81.609 | 81.609 | 81.609 | 0.0 | 99.32 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.096316 | 0.096316 | 0.096316 | 0.0 | 0.12 Output | 4.65e-05 | 4.65e-05 | 4.65e-05 | 0.0 | 0.00 Modify | 0.42765 | 0.42765 | 0.42765 | 0.0 | 0.52 Other | | 0.03707 | | | 0.05 Nlocal: 8000.00 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10629.0 ave 10629 max 10629 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 1.01176e+06 ave 1.01176e+06 max 1.01176e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1011762 Ave neighs/atom = 126.47025 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 253.225233568538, Press = 2.34344226595873 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 9.891 | 9.891 | 9.891 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 12000 -58434.498 -58434.498 -58695.487 -58695.487 252.41862 252.41862 45212.881 45212.881 2451.4377 2451.4377 13000 -58434.281 -58434.281 -58695.642 -58695.642 252.77927 252.77927 45244.052 45244.052 -605.09579 -605.09579 Loop time of 84.0937 on 1 procs for 1000 steps with 8000 atoms Performance: 1.027 ns/day, 23.359 hours/ns, 11.891 timesteps/s 80.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 83.649 | 83.649 | 83.649 | 0.0 | 99.47 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.075751 | 0.075751 | 0.075751 | 0.0 | 0.09 Output | 4.56e-05 | 4.56e-05 | 4.56e-05 | 0.0 | 0.00 Modify | 0.33204 | 0.33204 | 0.33204 | 0.0 | 0.39 Other | | 0.03721 | | | 0.04 Nlocal: 8000.00 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10629.0 ave 10629 max 10629 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 1.01378e+06 ave 1.01378e+06 max 1.01378e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1013780 Ave neighs/atom = 126.72250 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 253.299138534831, Press = 11.3912830094318 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 9.891 | 9.891 | 9.891 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 13000 -58434.281 -58434.281 -58695.642 -58695.642 252.77927 252.77927 45244.052 45244.052 -605.09579 -605.09579 14000 -58431.342 -58431.342 -58694.179 -58694.179 254.20546 254.20546 45265.648 45265.648 -2513.0956 -2513.0956 Loop time of 80.8899 on 1 procs for 1000 steps with 8000 atoms Performance: 1.068 ns/day, 22.469 hours/ns, 12.362 timesteps/s 83.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 80.385 | 80.385 | 80.385 | 0.0 | 99.38 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.075235 | 0.075235 | 0.075235 | 0.0 | 0.09 Output | 4.52e-05 | 4.52e-05 | 4.52e-05 | 0.0 | 0.00 Modify | 0.39292 | 0.39292 | 0.39292 | 0.0 | 0.49 Other | | 0.03672 | | | 0.05 Nlocal: 8000.00 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10629.0 ave 10629 max 10629 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 1.01185e+06 ave 1.01185e+06 max 1.01185e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1011848 Ave neighs/atom = 126.48100 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 253.273805242787, Press = -2.03728346836912 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 9.891 | 9.891 | 9.891 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 14000 -58431.342 -58431.342 -58694.179 -58694.179 254.20546 254.20546 45265.648 45265.648 -2513.0956 -2513.0956 15000 -58435.027 -58435.027 -58696.842 -58696.842 253.21817 253.21817 45212.583 45212.583 2432.9798 2432.9798 Loop time of 81.8332 on 1 procs for 1000 steps with 8000 atoms Performance: 1.056 ns/day, 22.731 hours/ns, 12.220 timesteps/s 82.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 81.259 | 81.259 | 81.259 | 0.0 | 99.30 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.075215 | 0.075215 | 0.075215 | 0.0 | 0.09 Output | 4.59e-05 | 4.59e-05 | 4.59e-05 | 0.0 | 0.00 Modify | 0.4627 | 0.4627 | 0.4627 | 0.0 | 0.57 Other | | 0.03675 | | | 0.04 Nlocal: 8000.00 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10629.0 ave 10629 max 10629 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 1.01099e+06 ave 1.01099e+06 max 1.01099e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1010994 Ave neighs/atom = 126.37425 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 253.258188884812, Press = 0.67895608246584 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 9.891 | 9.891 | 9.891 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 15000 -58435.027 -58435.027 -58696.842 -58696.842 253.21817 253.21817 45212.583 45212.583 2432.9798 2432.9798 16000 -58432.338 -58432.338 -58691.828 -58691.828 250.96863 250.96863 45241.419 45241.419 -115.4123 -115.4123 Loop time of 80.6638 on 1 procs for 1000 steps with 8000 atoms Performance: 1.071 ns/day, 22.407 hours/ns, 12.397 timesteps/s 83.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 80.166 | 80.166 | 80.166 | 0.0 | 99.38 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.074885 | 0.074885 | 0.074885 | 0.0 | 0.09 Output | 3.67e-05 | 3.67e-05 | 3.67e-05 | 0.0 | 0.00 Modify | 0.38579 | 0.38579 | 0.38579 | 0.0 | 0.48 Other | | 0.03666 | | | 0.05 Nlocal: 8000.00 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10629.0 ave 10629 max 10629 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 1.01357e+06 ave 1.01357e+06 max 1.01357e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1013566 Ave neighs/atom = 126.69575 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 253.355130455789, Press = 7.16619228779981 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 9.891 | 9.891 | 9.891 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 16000 -58432.338 -58432.338 -58691.828 -58691.828 250.96863 250.96863 45241.419 45241.419 -115.4123 -115.4123 17000 -58429.05 -58429.05 -58697.42 -58697.42 259.55741 259.55741 45260.63 45260.63 -2155.604 -2155.604 Loop time of 83.3487 on 1 procs for 1000 steps with 8000 atoms Performance: 1.037 ns/day, 23.152 hours/ns, 11.998 timesteps/s 80.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 82.836 | 82.836 | 82.836 | 0.0 | 99.38 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.12619 | 0.12619 | 0.12619 | 0.0 | 0.15 Output | 4.9e-05 | 4.9e-05 | 4.9e-05 | 0.0 | 0.00 Modify | 0.34915 | 0.34915 | 0.34915 | 0.0 | 0.42 Other | | 0.03742 | | | 0.04 Nlocal: 8000.00 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10629.0 ave 10629 max 10629 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 1.01260e+06 ave 1.0126e+06 max 1.0126e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1012602 Ave neighs/atom = 126.57525 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 253.358051625773, Press = -0.760478171858158 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 9.891 | 9.891 | 9.891 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 17000 -58429.05 -58429.05 -58697.42 -58697.42 259.55741 259.55741 45260.63 45260.63 -2155.604 -2155.604 18000 -58431.903 -58431.903 -58695.615 -58695.615 255.05262 255.05262 45210.817 45210.817 2724.8837 2724.8837 Loop time of 84.1242 on 1 procs for 1000 steps with 8000 atoms Performance: 1.027 ns/day, 23.368 hours/ns, 11.887 timesteps/s 79.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 83.607 | 83.607 | 83.607 | 0.0 | 99.38 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.095511 | 0.095511 | 0.095511 | 0.0 | 0.11 Output | 4.15e-05 | 4.15e-05 | 4.15e-05 | 0.0 | 0.00 Modify | 0.38511 | 0.38511 | 0.38511 | 0.0 | 0.46 Other | | 0.03683 | | | 0.04 Nlocal: 8000.00 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10629.0 ave 10629 max 10629 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 1.01120e+06 ave 1.0112e+06 max 1.0112e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1011200 Ave neighs/atom = 126.40000 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 253.450027188254, Press = 0.736794364058464 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 9.891 | 9.891 | 9.891 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 18000 -58431.903 -58431.903 -58695.615 -58695.615 255.05262 255.05262 45210.817 45210.817 2724.8837 2724.8837 19000 -58430.703 -58430.703 -58693.849 -58693.849 254.50469 254.50469 45246.646 45246.646 -673.86275 -673.86275 Loop time of 83.2325 on 1 procs for 1000 steps with 8000 atoms Performance: 1.038 ns/day, 23.120 hours/ns, 12.015 timesteps/s 80.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 82.68 | 82.68 | 82.68 | 0.0 | 99.34 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.11556 | 0.11556 | 0.11556 | 0.0 | 0.14 Output | 5.44e-05 | 5.44e-05 | 5.44e-05 | 0.0 | 0.00 Modify | 0.39982 | 0.39982 | 0.39982 | 0.0 | 0.48 Other | | 0.03658 | | | 0.04 Nlocal: 8000.00 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10629.0 ave 10629 max 10629 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 1.01400e+06 ave 1.014e+06 max 1.014e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1014004 Ave neighs/atom = 126.75050 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 253.462289572027, Press = 8.50577976164748 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 9.891 | 9.891 | 9.891 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 19000 -58430.703 -58430.703 -58693.849 -58693.849 254.50469 254.50469 45246.646 45246.646 -673.86275 -673.86275 20000 -58435.998 -58435.998 -58695.552 -58695.552 251.03042 251.03042 45260.204 45260.204 -2166.0073 -2166.0073 Loop time of 80.2427 on 1 procs for 1000 steps with 8000 atoms Performance: 1.077 ns/day, 22.290 hours/ns, 12.462 timesteps/s 83.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 79.765 | 79.765 | 79.765 | 0.0 | 99.41 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.074946 | 0.074946 | 0.074946 | 0.0 | 0.09 Output | 4.67e-05 | 4.67e-05 | 4.67e-05 | 0.0 | 0.00 Modify | 0.36542 | 0.36542 | 0.36542 | 0.0 | 0.46 Other | | 0.03684 | | | 0.05 Nlocal: 8000.00 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10629.0 ave 10629 max 10629 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 1.01206e+06 ave 1.01206e+06 max 1.01206e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1012064 Ave neighs/atom = 126.50800 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 253.468937333408, Press = -1.05921772902135 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 9.891 | 9.891 | 9.891 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 20000 -58435.998 -58435.998 -58695.552 -58695.552 251.03042 251.03042 45260.204 45260.204 -2166.0073 -2166.0073 21000 -58430.304 -58430.304 -58692.22 -58692.22 253.31527 253.31527 45224.355 45224.355 1633.486 1633.486 Loop time of 79.4398 on 1 procs for 1000 steps with 8000 atoms Performance: 1.088 ns/day, 22.067 hours/ns, 12.588 timesteps/s 84.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 78.941 | 78.941 | 78.941 | 0.0 | 99.37 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0744 | 0.0744 | 0.0744 | 0.0 | 0.09 Output | 7.37e-05 | 7.37e-05 | 7.37e-05 | 0.0 | 0.00 Modify | 0.38849 | 0.38849 | 0.38849 | 0.0 | 0.49 Other | | 0.03627 | | | 0.05 Nlocal: 8000.00 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10629.0 ave 10629 max 10629 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 1.01121e+06 ave 1.01121e+06 max 1.01121e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1011210 Ave neighs/atom = 126.40125 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 253.474500048752, Press = 1.42693154357045 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 9.891 | 9.891 | 9.891 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 21000 -58430.304 -58430.304 -58692.22 -58692.22 253.31527 253.31527 45224.355 45224.355 1633.486 1633.486 22000 -58425.355 -58425.355 -58691.737 -58691.737 257.63518 257.63518 45247.248 45247.248 -488.13042 -488.13042 Loop time of 74.5263 on 1 procs for 1000 steps with 8000 atoms Performance: 1.159 ns/day, 20.702 hours/ns, 13.418 timesteps/s 90.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 74.041 | 74.041 | 74.041 | 0.0 | 99.35 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.10389 | 0.10389 | 0.10389 | 0.0 | 0.14 Output | 4.58e-05 | 4.58e-05 | 4.58e-05 | 0.0 | 0.00 Modify | 0.3433 | 0.3433 | 0.3433 | 0.0 | 0.46 Other | | 0.03827 | | | 0.05 Nlocal: 8000.00 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10629.0 ave 10629 max 10629 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 1.01378e+06 ave 1.01378e+06 max 1.01378e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1013778 Ave neighs/atom = 126.72225 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 253.45591212253, Press = 2.9127214688046 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 9.891 | 9.891 | 9.891 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 22000 -58425.355 -58425.355 -58691.737 -58691.737 257.63518 257.63518 45247.248 45247.248 -488.13042 -488.13042 23000 -58433.724 -58433.724 -58695.375 -58695.375 253.05895 253.05895 45248.144 45248.144 -971.71452 -971.71452 Loop time of 74.5952 on 1 procs for 1000 steps with 8000 atoms Performance: 1.158 ns/day, 20.721 hours/ns, 13.406 timesteps/s 89.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 74.124 | 74.124 | 74.124 | 0.0 | 99.37 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.075951 | 0.075951 | 0.075951 | 0.0 | 0.10 Output | 4.33e-05 | 4.33e-05 | 4.33e-05 | 0.0 | 0.00 Modify | 0.35842 | 0.35842 | 0.35842 | 0.0 | 0.48 Other | | 0.03678 | | | 0.05 Nlocal: 8000.00 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10629.0 ave 10629 max 10629 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 1.01209e+06 ave 1.01209e+06 max 1.01209e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1012086 Ave neighs/atom = 126.51075 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 253.488478078788, Press = 0.104238737135131 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 9.891 | 9.891 | 9.891 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 23000 -58433.724 -58433.724 -58695.375 -58695.375 253.05895 253.05895 45248.144 45248.144 -971.71452 -971.71452 24000 -58431.675 -58431.675 -58693.226 -58693.226 252.96237 252.96237 45200.01 45200.01 3916.1369 3916.1369 Loop time of 75.3393 on 1 procs for 1000 steps with 8000 atoms Performance: 1.147 ns/day, 20.928 hours/ns, 13.273 timesteps/s 89.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 74.893 | 74.893 | 74.893 | 0.0 | 99.41 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.074551 | 0.074551 | 0.074551 | 0.0 | 0.10 Output | 4.14e-05 | 4.14e-05 | 4.14e-05 | 0.0 | 0.00 Modify | 0.3242 | 0.3242 | 0.3242 | 0.0 | 0.43 Other | | 0.04751 | | | 0.06 Nlocal: 8000.00 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10629.0 ave 10629 max 10629 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 1.01200e+06 ave 1.012e+06 max 1.012e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1012004 Ave neighs/atom = 126.50050 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 253.477816145947, Press = 0.89487862451172 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 9.891 | 9.891 | 9.891 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 24000 -58431.675 -58431.675 -58693.226 -58693.226 252.96237 252.96237 45200.01 45200.01 3916.1369 3916.1369 25000 -58439.935 -58439.935 -58697.684 -58697.684 249.2851 249.2851 45246.598 45246.598 -961.20937 -961.20937 Loop time of 73.6933 on 1 procs for 1000 steps with 8000 atoms Performance: 1.172 ns/day, 20.470 hours/ns, 13.570 timesteps/s 91.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 73.199 | 73.199 | 73.199 | 0.0 | 99.33 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.076059 | 0.076059 | 0.076059 | 0.0 | 0.10 Output | 4.6e-05 | 4.6e-05 | 4.6e-05 | 0.0 | 0.00 Modify | 0.38134 | 0.38134 | 0.38134 | 0.0 | 0.52 Other | | 0.03733 | | | 0.05 Nlocal: 8000.00 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10629.0 ave 10629 max 10629 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 1.01506e+06 ave 1.01506e+06 max 1.01506e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1015056 Ave neighs/atom = 126.88200 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 253.419404453805, Press = 5.12642983659405 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 9.891 | 9.891 | 9.891 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 25000 -58439.935 -58439.935 -58697.684 -58697.684 249.2851 249.2851 45246.598 45246.598 -961.20937 -961.20937 26000 -58434.246 -58434.246 -58697.742 -58697.742 254.84375 254.84375 45254.138 45254.138 -1689.4176 -1689.4176 Loop time of 74.0051 on 1 procs for 1000 steps with 8000 atoms Performance: 1.167 ns/day, 20.557 hours/ns, 13.513 timesteps/s 91.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 73.531 | 73.531 | 73.531 | 0.0 | 99.36 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.074643 | 0.074643 | 0.074643 | 0.0 | 0.10 Output | 4.51e-05 | 4.51e-05 | 4.51e-05 | 0.0 | 0.00 Modify | 0.36275 | 0.36275 | 0.36275 | 0.0 | 0.49 Other | | 0.03668 | | | 0.05 Nlocal: 8000.00 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10629.0 ave 10629 max 10629 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 1.01194e+06 ave 1.01194e+06 max 1.01194e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1011940 Ave neighs/atom = 126.49250 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 253.410440486151, Press = -0.575167866503731 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 9.891 | 9.891 | 9.891 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 26000 -58434.246 -58434.246 -58697.742 -58697.742 254.84375 254.84375 45254.138 45254.138 -1689.4176 -1689.4176 27000 -58432.42 -58432.42 -58695.609 -58695.609 254.54702 254.54702 45222.207 45222.207 1589.5768 1589.5768 Loop time of 74.4445 on 1 procs for 1000 steps with 8000 atoms Performance: 1.161 ns/day, 20.679 hours/ns, 13.433 timesteps/s 90.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 73.965 | 73.965 | 73.965 | 0.0 | 99.36 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.075046 | 0.075046 | 0.075046 | 0.0 | 0.10 Output | 3.86e-05 | 3.86e-05 | 3.86e-05 | 0.0 | 0.00 Modify | 0.36793 | 0.36793 | 0.36793 | 0.0 | 0.49 Other | | 0.03685 | | | 0.05 Nlocal: 8000.00 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10629.0 ave 10629 max 10629 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 1.01147e+06 ave 1.01147e+06 max 1.01147e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1011474 Ave neighs/atom = 126.43425 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 253.410398590332, Press = 1.060138919972 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 9.891 | 9.891 | 9.891 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 27000 -58432.42 -58432.42 -58695.609 -58695.609 254.54702 254.54702 45222.207 45222.207 1589.5768 1589.5768 28000 -58432.781 -58432.781 -58692.451 -58692.451 251.14342 251.14342 45242.552 45242.552 -209.52149 -209.52149 Loop time of 73.2337 on 1 procs for 1000 steps with 8000 atoms Performance: 1.180 ns/day, 20.343 hours/ns, 13.655 timesteps/s 91.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 72.794 | 72.794 | 72.794 | 0.0 | 99.40 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.074797 | 0.074797 | 0.074797 | 0.0 | 0.10 Output | 4.63e-05 | 4.63e-05 | 4.63e-05 | 0.0 | 0.00 Modify | 0.32863 | 0.32863 | 0.32863 | 0.0 | 0.45 Other | | 0.03633 | | | 0.05 Nlocal: 8000.00 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10629.0 ave 10629 max 10629 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 1.01292e+06 ave 1.01292e+06 max 1.01292e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1012920 Ave neighs/atom = 126.61500 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 253.447034646364, Press = 2.58055306106983 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 9.891 | 9.891 | 9.891 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 28000 -58432.781 -58432.781 -58692.451 -58692.451 251.14342 251.14342 45242.552 45242.552 -209.52149 -209.52149 29000 -58434.889 -58434.889 -58693.445 -58693.445 250.06563 250.06563 45252.96 45252.96 -1315.2986 -1315.2986 Loop time of 67.4762 on 1 procs for 1000 steps with 8000 atoms Performance: 1.280 ns/day, 18.743 hours/ns, 14.820 timesteps/s 98.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 67.045 | 67.045 | 67.045 | 0.0 | 99.36 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.074101 | 0.074101 | 0.074101 | 0.0 | 0.11 Output | 3.74e-05 | 3.74e-05 | 3.74e-05 | 0.0 | 0.00 Modify | 0.32045 | 0.32045 | 0.32045 | 0.0 | 0.47 Other | | 0.03621 | | | 0.05 Nlocal: 8000.00 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10629.0 ave 10629 max 10629 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 1.01195e+06 ave 1.01195e+06 max 1.01195e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1011946 Ave neighs/atom = 126.49325 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 253.463369177243, Press = -0.31740880378952 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 9.891 | 9.891 | 9.891 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 29000 -58434.889 -58434.889 -58693.445 -58693.445 250.06563 250.06563 45252.96 45252.96 -1315.2986 -1315.2986 30000 -58429.495 -58429.495 -58692.976 -58692.976 254.82905 254.82905 45197.638 45197.638 4212.1586 4212.1586 Loop time of 68.8528 on 1 procs for 1000 steps with 8000 atoms Performance: 1.255 ns/day, 19.126 hours/ns, 14.524 timesteps/s 96.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 68.401 | 68.401 | 68.401 | 0.0 | 99.34 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.094357 | 0.094357 | 0.094357 | 0.0 | 0.14 Output | 4.56e-05 | 4.56e-05 | 4.56e-05 | 0.0 | 0.00 Modify | 0.32052 | 0.32052 | 0.32052 | 0.0 | 0.47 Other | | 0.03692 | | | 0.05 Nlocal: 8000.00 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10629.0 ave 10629 max 10629 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 1.01201e+06 ave 1.01201e+06 max 1.01201e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1012012 Ave neighs/atom = 126.50150 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 253.480788857147, Press = 0.697316949134228 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 9.891 | 9.891 | 9.891 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 30000 -58429.495 -58429.495 -58692.976 -58692.976 254.82905 254.82905 45197.638 45197.638 4212.1586 4212.1586 31000 -58434.1 -58434.1 -58694.296 -58694.296 251.65172 251.65172 45250.867 45250.867 -1065.0531 -1065.0531 Loop time of 68.254 on 1 procs for 1000 steps with 8000 atoms Performance: 1.266 ns/day, 18.959 hours/ns, 14.651 timesteps/s 97.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 67.824 | 67.824 | 67.824 | 0.0 | 99.37 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.074693 | 0.074693 | 0.074693 | 0.0 | 0.11 Output | 4.1e-05 | 4.1e-05 | 4.1e-05 | 0.0 | 0.00 Modify | 0.31889 | 0.31889 | 0.31889 | 0.0 | 0.47 Other | | 0.03661 | | | 0.05 Nlocal: 8000.00 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10629.0 ave 10629 max 10629 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 1.01479e+06 ave 1.01479e+06 max 1.01479e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1014786 Ave neighs/atom = 126.84825 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 253.47379603653, Press = 4.111106622417 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 9.891 | 9.891 | 9.891 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 31000 -58434.1 -58434.1 -58694.296 -58694.296 251.65172 251.65172 45250.867 45250.867 -1065.0531 -1065.0531 32000 -58433.163 -58433.163 -58696.808 -58696.808 254.98754 254.98754 45252.869 45252.869 -1413.4431 -1413.4431 Loop time of 65.3512 on 1 procs for 1000 steps with 8000 atoms Performance: 1.322 ns/day, 18.153 hours/ns, 15.302 timesteps/s 99.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 64.923 | 64.923 | 64.923 | 0.0 | 99.34 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.075272 | 0.075272 | 0.075272 | 0.0 | 0.12 Output | 4.61e-05 | 4.61e-05 | 4.61e-05 | 0.0 | 0.00 Modify | 0.31717 | 0.31717 | 0.31717 | 0.0 | 0.49 Other | | 0.03578 | | | 0.05 Nlocal: 8000.00 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10629.0 ave 10629 max 10629 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 1.01169e+06 ave 1.01169e+06 max 1.01169e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1011686 Ave neighs/atom = 126.46075 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 253.458602734453, Press = -0.156788593973052 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 9.891 | 9.891 | 9.891 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 32000 -58433.163 -58433.163 -58696.808 -58696.808 254.98754 254.98754 45252.869 45252.869 -1413.4431 -1413.4431 33000 -58435.775 -58435.775 -58695.719 -58695.719 251.40857 251.40857 45224.669 45224.669 1255.0881 1255.0881 Loop time of 65.4712 on 1 procs for 1000 steps with 8000 atoms Performance: 1.320 ns/day, 18.186 hours/ns, 15.274 timesteps/s 99.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 65.045 | 65.045 | 65.045 | 0.0 | 99.35 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.072899 | 0.072899 | 0.072899 | 0.0 | 0.11 Output | 4.26e-05 | 4.26e-05 | 4.26e-05 | 0.0 | 0.00 Modify | 0.31733 | 0.31733 | 0.31733 | 0.0 | 0.48 Other | | 0.03596 | | | 0.05 Nlocal: 8000.00 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10629.0 ave 10629 max 10629 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 1.01154e+06 ave 1.01154e+06 max 1.01154e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1011544 Ave neighs/atom = 126.44300 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 253.396613346785, Press = 1.01957318748882 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 9.891 | 9.891 | 9.891 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 33000 -58435.775 -58435.775 -58695.719 -58695.719 251.40857 251.40857 45224.669 45224.669 1255.0881 1255.0881 34000 -58435.737 -58435.737 -58696.141 -58696.141 251.85303 251.85303 45244.987 45244.987 -637.41794 -637.41794 Loop time of 65.9472 on 1 procs for 1000 steps with 8000 atoms Performance: 1.310 ns/day, 18.319 hours/ns, 15.164 timesteps/s 99.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 65.522 | 65.522 | 65.522 | 0.0 | 99.36 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.072495 | 0.072495 | 0.072495 | 0.0 | 0.11 Output | 4.59e-05 | 4.59e-05 | 4.59e-05 | 0.0 | 0.00 Modify | 0.31673 | 0.31673 | 0.31673 | 0.0 | 0.48 Other | | 0.03589 | | | 0.05 Nlocal: 8000.00 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10629.0 ave 10629 max 10629 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 1.01308e+06 ave 1.01308e+06 max 1.01308e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1013076 Ave neighs/atom = 126.63450 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 253.392633119523, Press = 1.96407319653224 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 9.891 | 9.891 | 9.891 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 34000 -58435.737 -58435.737 -58696.141 -58696.141 251.85303 251.85303 45244.987 45244.987 -637.41794 -637.41794 35000 -58426.463 -58426.463 -58688.614 -58688.614 253.54212 253.54212 45254.418 45254.418 -1003.8663 -1003.8663 Loop time of 65.2596 on 1 procs for 1000 steps with 8000 atoms Performance: 1.324 ns/day, 18.128 hours/ns, 15.323 timesteps/s 99.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 64.835 | 64.835 | 64.835 | 0.0 | 99.35 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0727 | 0.0727 | 0.0727 | 0.0 | 0.11 Output | 4.59e-05 | 4.59e-05 | 4.59e-05 | 0.0 | 0.00 Modify | 0.31612 | 0.31612 | 0.31612 | 0.0 | 0.48 Other | | 0.03587 | | | 0.05 Nlocal: 8000.00 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10629.0 ave 10629 max 10629 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 1.01156e+06 ave 1.01156e+06 max 1.01156e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1011558 Ave neighs/atom = 126.44475 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 253.416598900612, Press = -0.163092635015106 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 9.891 | 9.891 | 9.891 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 35000 -58426.463 -58426.463 -58688.614 -58688.614 253.54212 253.54212 45254.418 45254.418 -1003.8663 -1003.8663 36000 -58433.529 -58433.529 -58695.839 -58695.839 253.69673 253.69673 45215.929 45215.929 2198.1837 2198.1837 Loop time of 66.0773 on 1 procs for 1000 steps with 8000 atoms Performance: 1.308 ns/day, 18.355 hours/ns, 15.134 timesteps/s 99.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 65.648 | 65.648 | 65.648 | 0.0 | 99.35 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.072833 | 0.072833 | 0.072833 | 0.0 | 0.11 Output | 5.42e-05 | 5.42e-05 | 5.42e-05 | 0.0 | 0.00 Modify | 0.31785 | 0.31785 | 0.31785 | 0.0 | 0.48 Other | | 0.03818 | | | 0.06 Nlocal: 8000.00 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10629.0 ave 10629 max 10629 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 1.01235e+06 ave 1.01235e+06 max 1.01235e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1012350 Ave neighs/atom = 126.54375 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 253.416874189115, Press = 0.847342308724854 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 9.891 | 9.891 | 9.891 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 36000 -58433.529 -58433.529 -58695.839 -58695.839 253.69673 253.69673 45215.929 45215.929 2198.1837 2198.1837 37000 -58427.023 -58427.023 -58692.116 -58692.116 256.38851 256.38851 45251.576 45251.576 -908.60573 -908.60573 Loop time of 66.0437 on 1 procs for 1000 steps with 8000 atoms Performance: 1.308 ns/day, 18.345 hours/ns, 15.141 timesteps/s 99.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 65.614 | 65.614 | 65.614 | 0.0 | 99.35 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.073773 | 0.073773 | 0.073773 | 0.0 | 0.11 Output | 5.11e-05 | 5.11e-05 | 5.11e-05 | 0.0 | 0.00 Modify | 0.31934 | 0.31934 | 0.31934 | 0.0 | 0.48 Other | | 0.0366 | | | 0.06 Nlocal: 8000.00 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10629.0 ave 10629 max 10629 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 1.01395e+06 ave 1.01395e+06 max 1.01395e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1013950 Ave neighs/atom = 126.74375 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 253.449184521557, Press = 2.55848315458195 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 9.891 | 9.891 | 9.891 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 37000 -58427.023 -58427.023 -58692.116 -58692.116 256.38851 256.38851 45251.576 45251.576 -908.60573 -908.60573 38000 -58430.565 -58430.565 -58694.88 -58694.88 255.63532 255.63532 45260.296 45260.296 -1962.4813 -1962.4813 Loop time of 63.1872 on 1 procs for 1000 steps with 8000 atoms Performance: 1.367 ns/day, 17.552 hours/ns, 15.826 timesteps/s 99.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 62.772 | 62.772 | 62.772 | 0.0 | 99.34 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.070412 | 0.070412 | 0.070412 | 0.0 | 0.11 Output | 3.52e-05 | 3.52e-05 | 3.52e-05 | 0.0 | 0.00 Modify | 0.3103 | 0.3103 | 0.3103 | 0.0 | 0.49 Other | | 0.03483 | | | 0.06 Nlocal: 8000.00 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10629.0 ave 10629 max 10629 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 1.01232e+06 ave 1.01232e+06 max 1.01232e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1012322 Ave neighs/atom = 126.54025 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 253.438978105629, Press = -0.556277699948886 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 9.891 | 9.891 | 9.891 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 38000 -58430.565 -58430.565 -58694.88 -58694.88 255.63532 255.63532 45260.296 45260.296 -1962.4813 -1962.4813 39000 -58436.191 -58436.191 -58695.923 -58695.923 251.20277 251.20277 45212.754 45212.754 2458.9025 2458.9025 Loop time of 63.1922 on 1 procs for 1000 steps with 8000 atoms Performance: 1.367 ns/day, 17.553 hours/ns, 15.825 timesteps/s 99.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 62.774 | 62.774 | 62.774 | 0.0 | 99.34 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.071283 | 0.071283 | 0.071283 | 0.0 | 0.11 Output | 4.63e-05 | 4.63e-05 | 4.63e-05 | 0.0 | 0.00 Modify | 0.31154 | 0.31154 | 0.31154 | 0.0 | 0.49 Other | | 0.03483 | | | 0.06 Nlocal: 8000.00 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10629.0 ave 10629 max 10629 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 1.01154e+06 ave 1.01154e+06 max 1.01154e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1011542 Ave neighs/atom = 126.44275 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 253.44665755132, Press = 0.538961269210744 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 9.891 | 9.891 | 9.891 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 39000 -58436.191 -58436.191 -58695.923 -58695.923 251.20277 251.20277 45212.754 45212.754 2458.9025 2458.9025 40000 -58428.986 -58428.986 -58690.01 -58690.01 252.45342 252.45342 45247.256 45247.256 -426.81658 -426.81658 Loop time of 63.3504 on 1 procs for 1000 steps with 8000 atoms Performance: 1.364 ns/day, 17.597 hours/ns, 15.785 timesteps/s 99.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 62.934 | 62.934 | 62.934 | 0.0 | 99.34 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.072433 | 0.072433 | 0.072433 | 0.0 | 0.11 Output | 3.75e-05 | 3.75e-05 | 3.75e-05 | 0.0 | 0.00 Modify | 0.30901 | 0.30901 | 0.30901 | 0.0 | 0.49 Other | | 0.03472 | | | 0.05 Nlocal: 8000.00 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10629.0 ave 10629 max 10629 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 1.01364e+06 ave 1.01364e+06 max 1.01364e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1013642 Ave neighs/atom = 126.70525 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 253.453040228619, Press = 2.23811620297425 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 9.891 | 9.891 | 9.891 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 40000 -58428.986 -58428.986 -58690.01 -58690.01 252.45342 252.45342 45247.256 45247.256 -426.81658 -426.81658 41000 -58433.865 -58433.865 -58698.257 -58698.257 255.71001 255.71001 45257.17 45257.17 -1952.7706 -1952.7706 Loop time of 63.1317 on 1 procs for 1000 steps with 8000 atoms Performance: 1.369 ns/day, 17.537 hours/ns, 15.840 timesteps/s 99.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 62.718 | 62.718 | 62.718 | 0.0 | 99.35 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.069829 | 0.069829 | 0.069829 | 0.0 | 0.11 Output | 4.61e-05 | 4.61e-05 | 4.61e-05 | 0.0 | 0.00 Modify | 0.30872 | 0.30872 | 0.30872 | 0.0 | 0.49 Other | | 0.03477 | | | 0.06 Nlocal: 8000.00 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10629.0 ave 10629 max 10629 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 1.01223e+06 ave 1.01223e+06 max 1.01223e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1012228 Ave neighs/atom = 126.52850 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 253.415442780273, Press = -0.347175885725239 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 9.891 | 9.891 | 9.891 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 41000 -58433.865 -58433.865 -58698.257 -58698.257 255.71001 255.71001 45257.17 45257.17 -1952.7706 -1952.7706 42000 -58437.002 -58437.002 -58697.064 -58697.064 251.523 251.523 45213.558 45213.558 2259.4747 2259.4747 Loop time of 62.9733 on 1 procs for 1000 steps with 8000 atoms Performance: 1.372 ns/day, 17.493 hours/ns, 15.880 timesteps/s 99.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 62.553 | 62.553 | 62.553 | 0.0 | 99.33 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.073394 | 0.073394 | 0.073394 | 0.0 | 0.12 Output | 5.6e-05 | 5.6e-05 | 5.6e-05 | 0.0 | 0.00 Modify | 0.31204 | 0.31204 | 0.31204 | 0.0 | 0.50 Other | | 0.03509 | | | 0.06 Nlocal: 8000.00 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10629.0 ave 10629 max 10629 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 1.01097e+06 ave 1.01097e+06 max 1.01097e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1010966 Ave neighs/atom = 126.37075 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 253.396130090632, Press = 0.64514656897557 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 9.891 | 9.891 | 9.891 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 42000 -58437.002 -58437.002 -58697.064 -58697.064 251.523 251.523 45213.558 45213.558 2259.4747 2259.4747 43000 -58429.61 -58429.61 -58691.809 -58691.809 253.58871 253.58871 45251.484 45251.484 -964.92541 -964.92541 Loop time of 62.7457 on 1 procs for 1000 steps with 8000 atoms Performance: 1.377 ns/day, 17.429 hours/ns, 15.937 timesteps/s 99.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 62.333 | 62.333 | 62.333 | 0.0 | 99.34 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.070058 | 0.070058 | 0.070058 | 0.0 | 0.11 Output | 6.52e-05 | 6.52e-05 | 6.52e-05 | 0.0 | 0.00 Modify | 0.3082 | 0.3082 | 0.3082 | 0.0 | 0.49 Other | | 0.03447 | | | 0.05 Nlocal: 8000.00 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10629.0 ave 10629 max 10629 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 1.01360e+06 ave 1.0136e+06 max 1.0136e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1013598 Ave neighs/atom = 126.69975 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 253.367871961955, Press = 1.92972040209337 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 9.891 | 9.891 | 9.891 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 43000 -58429.61 -58429.61 -58691.809 -58691.809 253.58871 253.58871 45251.484 45251.484 -964.92541 -964.92541 44000 -58426.274 -58426.274 -58690.872 -58690.872 255.9099 255.9099 45259.859 45259.859 -1541.034 -1541.034 Loop time of 63.169 on 1 procs for 1000 steps with 8000 atoms Performance: 1.368 ns/day, 17.547 hours/ns, 15.831 timesteps/s 99.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 62.752 | 62.752 | 62.752 | 0.0 | 99.34 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.07067 | 0.07067 | 0.07067 | 0.0 | 0.11 Output | 9.56e-05 | 9.56e-05 | 9.56e-05 | 0.0 | 0.00 Modify | 0.31104 | 0.31104 | 0.31104 | 0.0 | 0.49 Other | | 0.0348 | | | 0.06 Nlocal: 8000.00 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10629.0 ave 10629 max 10629 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 1.01201e+06 ave 1.01201e+06 max 1.01201e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1012010 Ave neighs/atom = 126.50125 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 253.365129604964, Press = -0.560078986819735 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 9.891 | 9.891 | 9.891 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 44000 -58426.274 -58426.274 -58690.872 -58690.872 255.9099 255.9099 45259.859 45259.859 -1541.034 -1541.034 45000 -58433.894 -58433.894 -58693.968 -58693.968 251.53376 251.53376 45209.715 45209.715 2897.64 2897.64 Loop time of 62.7908 on 1 procs for 1000 steps with 8000 atoms Performance: 1.376 ns/day, 17.442 hours/ns, 15.926 timesteps/s 99.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 62.378 | 62.378 | 62.378 | 0.0 | 99.34 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.070014 | 0.070014 | 0.070014 | 0.0 | 0.11 Output | 5.24e-05 | 5.24e-05 | 5.24e-05 | 0.0 | 0.00 Modify | 0.30831 | 0.30831 | 0.30831 | 0.0 | 0.49 Other | | 0.03472 | | | 0.06 Nlocal: 8000.00 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10629.0 ave 10629 max 10629 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 1.01156e+06 ave 1.01156e+06 max 1.01156e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1011558 Ave neighs/atom = 126.44475 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 253.384105993679, Press = 0.724418734435369 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 9.891 | 9.891 | 9.891 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 45000 -58433.894 -58433.894 -58693.968 -58693.968 251.53376 251.53376 45209.715 45209.715 2897.64 2897.64 46000 -58427.714 -58427.714 -58693.488 -58693.488 257.04719 257.04719 45253.354 45253.354 -1146.0031 -1146.0031 Loop time of 72.9356 on 1 procs for 1000 steps with 8000 atoms Performance: 1.185 ns/day, 20.260 hours/ns, 13.711 timesteps/s 89.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 72.471 | 72.471 | 72.471 | 0.0 | 99.36 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.094768 | 0.094768 | 0.094768 | 0.0 | 0.13 Output | 3.72e-05 | 3.72e-05 | 3.72e-05 | 0.0 | 0.00 Modify | 0.33479 | 0.33479 | 0.33479 | 0.0 | 0.46 Other | | 0.03535 | | | 0.05 Nlocal: 8000.00 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10629.0 ave 10629 max 10629 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 1.01423e+06 ave 1.01423e+06 max 1.01423e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1014226 Ave neighs/atom = 126.77825 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 253.406063455407, Press = 1.73668125272962 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 9.891 | 9.891 | 9.891 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 46000 -58427.714 -58427.714 -58693.488 -58693.488 257.04719 257.04719 45253.354 45253.354 -1146.0031 -1146.0031 47000 -58429.142 -58429.142 -58695.53 -58695.53 257.64104 257.64104 45254.278 45254.278 -1413.7008 -1413.7008 Loop time of 83.5423 on 1 procs for 1000 steps with 8000 atoms Performance: 1.034 ns/day, 23.206 hours/ns, 11.970 timesteps/s 80.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 82.978 | 82.978 | 82.978 | 0.0 | 99.33 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.093914 | 0.093914 | 0.093914 | 0.0 | 0.11 Output | 4.62e-05 | 4.62e-05 | 4.62e-05 | 0.0 | 0.00 Modify | 0.39335 | 0.39335 | 0.39335 | 0.0 | 0.47 Other | | 0.07658 | | | 0.09 Nlocal: 8000.00 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10629.0 ave 10629 max 10629 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 1.01167e+06 ave 1.01167e+06 max 1.01167e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1011672 Ave neighs/atom = 126.45900 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 253.402881002289, Press = -0.343064488282006 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 9.891 | 9.891 | 9.891 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 47000 -58429.142 -58429.142 -58695.53 -58695.53 257.64104 257.64104 45254.278 45254.278 -1413.7008 -1413.7008 48000 -58434.761 -58434.761 -58698.452 -58698.452 255.03287 255.03287 45219.835 45219.835 1649.2427 1649.2427 Loop time of 83.6503 on 1 procs for 1000 steps with 8000 atoms Performance: 1.033 ns/day, 23.236 hours/ns, 11.955 timesteps/s 80.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 83.064 | 83.064 | 83.064 | 0.0 | 99.30 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.09685 | 0.09685 | 0.09685 | 0.0 | 0.12 Output | 4.56e-05 | 4.56e-05 | 4.56e-05 | 0.0 | 0.00 Modify | 0.45291 | 0.45291 | 0.45291 | 0.0 | 0.54 Other | | 0.03684 | | | 0.04 Nlocal: 8000.00 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10629.0 ave 10629 max 10629 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 1.01141e+06 ave 1.01141e+06 max 1.01141e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1011412 Ave neighs/atom = 126.42650 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 253.374856445573, Press = 0.67770647072453 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 9.891 | 9.891 | 9.891 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 48000 -58434.761 -58434.761 -58698.452 -58698.452 255.03287 255.03287 45219.835 45219.835 1649.2427 1649.2427 49000 -58435.924 -58435.924 -58696.955 -58696.955 252.45978 252.45978 45244.751 45244.751 -771.40874 -771.40874 Loop time of 80.8403 on 1 procs for 1000 steps with 8000 atoms Performance: 1.069 ns/day, 22.456 hours/ns, 12.370 timesteps/s 82.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 80.363 | 80.363 | 80.363 | 0.0 | 99.41 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.073413 | 0.073413 | 0.073413 | 0.0 | 0.09 Output | 4.92e-05 | 4.92e-05 | 4.92e-05 | 0.0 | 0.00 Modify | 0.36748 | 0.36748 | 0.36748 | 0.0 | 0.45 Other | | 0.03589 | | | 0.04 Nlocal: 8000.00 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10629.0 ave 10629 max 10629 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 1.01345e+06 ave 1.01345e+06 max 1.01345e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1013448 Ave neighs/atom = 126.68100 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 253.360074917827, Press = 1.30633303444564 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 9.891 | 9.891 | 9.891 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 49000 -58435.924 -58435.924 -58696.955 -58696.955 252.45978 252.45978 45244.751 45244.751 -771.40874 -771.40874 50000 -58429.002 -58429.002 -58691.985 -58691.985 254.3473 254.3473 45255.083 45255.083 -1323.9805 -1323.9805 Loop time of 77.2363 on 1 procs for 1000 steps with 8000 atoms Performance: 1.119 ns/day, 21.455 hours/ns, 12.947 timesteps/s 86.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 76.716 | 76.716 | 76.716 | 0.0 | 99.33 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.1004 | 0.1004 | 0.1004 | 0.0 | 0.13 Output | 5.46e-05 | 5.46e-05 | 5.46e-05 | 0.0 | 0.00 Modify | 0.36276 | 0.36276 | 0.36276 | 0.0 | 0.47 Other | | 0.05725 | | | 0.07 Nlocal: 8000.00 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10629.0 ave 10629 max 10629 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 1.01269e+06 ave 1.01269e+06 max 1.01269e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1012688 Ave neighs/atom = 126.58600 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 253.336014990749, Press = -0.273940162013476 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 9.891 | 9.891 | 9.891 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 50000 -58429.002 -58429.002 -58691.985 -58691.985 254.3473 254.3473 45255.083 45255.083 -1323.9805 -1323.9805 51000 -58429.237 -58429.237 -58692.653 -58692.653 254.76616 254.76616 45202.694 45202.694 3777.7798 3777.7798 Loop time of 76.1657 on 1 procs for 1000 steps with 8000 atoms Performance: 1.134 ns/day, 21.157 hours/ns, 13.129 timesteps/s 88.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 75.69 | 75.69 | 75.69 | 0.0 | 99.38 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.077977 | 0.077977 | 0.077977 | 0.0 | 0.10 Output | 5.64e-05 | 5.64e-05 | 5.64e-05 | 0.0 | 0.00 Modify | 0.36102 | 0.36102 | 0.36102 | 0.0 | 0.47 Other | | 0.03619 | | | 0.05 Nlocal: 8000.00 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10629.0 ave 10629 max 10629 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 1.01198e+06 ave 1.01198e+06 max 1.01198e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1011978 Ave neighs/atom = 126.49725 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 253.335732403104, Press = 0.663519870723575 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 9.891 | 9.891 | 9.891 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 51000 -58429.237 -58429.237 -58692.653 -58692.653 254.76616 254.76616 45202.694 45202.694 3777.7798 3777.7798 52000 -58435.278 -58435.278 -58697.007 -58697.007 253.13474 253.13474 45257.63 45257.63 -1937.687 -1937.687 Loop time of 71.6143 on 1 procs for 1000 steps with 8000 atoms Performance: 1.206 ns/day, 19.893 hours/ns, 13.964 timesteps/s 93.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 71.185 | 71.185 | 71.185 | 0.0 | 99.40 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.073434 | 0.073434 | 0.073434 | 0.0 | 0.10 Output | 4.67e-05 | 4.67e-05 | 4.67e-05 | 0.0 | 0.00 Modify | 0.31933 | 0.31933 | 0.31933 | 0.0 | 0.45 Other | | 0.03604 | | | 0.05 Nlocal: 8000.00 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10629.0 ave 10629 max 10629 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 1.01510e+06 ave 1.0151e+06 max 1.0151e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1015096 Ave neighs/atom = 126.88700 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 253.352244124384, Press = 2.339473969293 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 9.891 | 9.891 | 9.891 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 52000 -58435.278 -58435.278 -58697.007 -58697.007 253.13474 253.13474 45257.63 45257.63 -1937.687 -1937.687 53000 -58432.896 -58432.896 -58697.225 -58697.225 255.64942 255.64942 45248.92 45248.92 -1081.3619 -1081.3619 Loop time of 69.4623 on 1 procs for 1000 steps with 8000 atoms Performance: 1.244 ns/day, 19.295 hours/ns, 14.396 timesteps/s 96.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 69.023 | 69.023 | 69.023 | 0.0 | 99.37 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.080962 | 0.080962 | 0.080962 | 0.0 | 0.12 Output | 4.65e-05 | 4.65e-05 | 4.65e-05 | 0.0 | 0.00 Modify | 0.32204 | 0.32204 | 0.32204 | 0.0 | 0.46 Other | | 0.03613 | | | 0.05 Nlocal: 8000.00 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10629.0 ave 10629 max 10629 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 1.01125e+06 ave 1.01125e+06 max 1.01125e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1011254 Ave neighs/atom = 126.40675 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 253.36619982158, Press = -0.136329695648915 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 9.891 | 9.891 | 9.891 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 53000 -58432.896 -58432.896 -58697.225 -58697.225 255.64942 255.64942 45248.92 45248.92 -1081.3619 -1081.3619 54000 -58433.343 -58433.343 -58693.866 -58693.866 251.9687 251.9687 45224.982 45224.982 1424.4544 1424.4544 Loop time of 69.279 on 1 procs for 1000 steps with 8000 atoms Performance: 1.247 ns/day, 19.244 hours/ns, 14.434 timesteps/s 96.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 68.848 | 68.848 | 68.848 | 0.0 | 99.38 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.074582 | 0.074582 | 0.074582 | 0.0 | 0.11 Output | 4.62e-05 | 4.62e-05 | 4.62e-05 | 0.0 | 0.00 Modify | 0.3206 | 0.3206 | 0.3206 | 0.0 | 0.46 Other | | 0.03596 | | | 0.05 Nlocal: 8000.00 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10629.0 ave 10629 max 10629 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 1.01174e+06 ave 1.01174e+06 max 1.01174e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1011738 Ave neighs/atom = 126.46725 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 253.384026294589, Press = 0.684842444912737 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 9.891 | 9.891 | 9.891 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 54000 -58433.343 -58433.343 -58693.866 -58693.866 251.9687 251.9687 45224.982 45224.982 1424.4544 1424.4544 55000 -58428.649 -58428.649 -58692.388 -58692.388 255.07839 255.07839 45250.912 45250.912 -907.93768 -907.93768 Loop time of 67.4798 on 1 procs for 1000 steps with 8000 atoms Performance: 1.280 ns/day, 18.744 hours/ns, 14.819 timesteps/s 98.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 67.053 | 67.053 | 67.053 | 0.0 | 99.37 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.072996 | 0.072996 | 0.072996 | 0.0 | 0.11 Output | 5.16e-05 | 5.16e-05 | 5.16e-05 | 0.0 | 0.00 Modify | 0.3182 | 0.3182 | 0.3182 | 0.0 | 0.47 Other | | 0.03563 | | | 0.05 Nlocal: 8000.00 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10629.0 ave 10629 max 10629 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 1.01339e+06 ave 1.01339e+06 max 1.01339e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1013392 Ave neighs/atom = 126.67400 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 253.391818905573, Press = 1.14479621977852 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 9.891 | 9.891 | 9.891 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 55000 -58428.649 -58428.649 -58692.388 -58692.388 255.07839 255.07839 45250.912 45250.912 -907.93768 -907.93768 56000 -58437.624 -58437.624 -58698.137 -58698.137 251.95848 251.95848 45250.076 45250.076 -1342.4263 -1342.4263 Loop time of 66.2198 on 1 procs for 1000 steps with 8000 atoms Performance: 1.305 ns/day, 18.394 hours/ns, 15.101 timesteps/s 99.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 65.791 | 65.791 | 65.791 | 0.0 | 99.35 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.072636 | 0.072636 | 0.072636 | 0.0 | 0.11 Output | 4.63e-05 | 4.63e-05 | 4.63e-05 | 0.0 | 0.00 Modify | 0.32062 | 0.32062 | 0.32062 | 0.0 | 0.48 Other | | 0.03572 | | | 0.05 Nlocal: 8000.00 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10629.0 ave 10629 max 10629 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 1.01220e+06 ave 1.0122e+06 max 1.0122e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1012196 Ave neighs/atom = 126.52450 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 253.386241087263, Press = -0.65580954669739 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 9.891 | 9.891 | 9.891 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 56000 -58437.624 -58437.624 -58698.137 -58698.137 251.95848 251.95848 45250.076 45250.076 -1342.4263 -1342.4263 57000 -58430.774 -58430.774 -58691.921 -58691.921 252.57128 252.57128 45197.681 45197.681 4225.4206 4225.4206 Loop time of 66.6315 on 1 procs for 1000 steps with 8000 atoms Performance: 1.297 ns/day, 18.509 hours/ns, 15.008 timesteps/s 99.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 66.203 | 66.203 | 66.203 | 0.0 | 99.36 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.07257 | 0.07257 | 0.07257 | 0.0 | 0.11 Output | 3.72e-05 | 3.72e-05 | 3.72e-05 | 0.0 | 0.00 Modify | 0.31999 | 0.31999 | 0.31999 | 0.0 | 0.48 Other | | 0.03577 | | | 0.05 Nlocal: 8000.00 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10629.0 ave 10629 max 10629 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 1.01187e+06 ave 1.01187e+06 max 1.01187e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1011868 Ave neighs/atom = 126.48350 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 253.363752604062, Press = 0.888814620455742 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 9.891 | 9.891 | 9.891 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 57000 -58430.774 -58430.774 -58691.921 -58691.921 252.57128 252.57128 45197.681 45197.681 4225.4206 4225.4206 58000 -58435.142 -58435.142 -58696.308 -58696.308 252.59023 252.59023 45260.299 45260.299 -2144.5407 -2144.5407 Loop time of 64.8595 on 1 procs for 1000 steps with 8000 atoms Performance: 1.332 ns/day, 18.017 hours/ns, 15.418 timesteps/s 99.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 64.438 | 64.438 | 64.438 | 0.0 | 99.35 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.072431 | 0.072431 | 0.072431 | 0.0 | 0.11 Output | 3.76e-05 | 3.76e-05 | 3.76e-05 | 0.0 | 0.00 Modify | 0.31356 | 0.31356 | 0.31356 | 0.0 | 0.48 Other | | 0.03537 | | | 0.05 Nlocal: 8000.00 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10629.0 ave 10629 max 10629 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 1.01462e+06 ave 1.01462e+06 max 1.01462e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1014616 Ave neighs/atom = 126.82700 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 253.36120471722, Press = 1.73085036764263 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 9.891 | 9.891 | 9.891 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 58000 -58435.142 -58435.142 -58696.308 -58696.308 252.59023 252.59023 45260.299 45260.299 -2144.5407 -2144.5407 59000 -58432.384 -58432.384 -58694.864 -58694.864 253.86086 253.86086 45246.618 45246.618 -695.40245 -695.40245 Loop time of 63.3395 on 1 procs for 1000 steps with 8000 atoms Performance: 1.364 ns/day, 17.594 hours/ns, 15.788 timesteps/s 99.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 62.926 | 62.926 | 62.926 | 0.0 | 99.35 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.070657 | 0.070657 | 0.070657 | 0.0 | 0.11 Output | 4.62e-05 | 4.62e-05 | 4.62e-05 | 0.0 | 0.00 Modify | 0.30834 | 0.30834 | 0.30834 | 0.0 | 0.49 Other | | 0.03467 | | | 0.05 Nlocal: 8000.00 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10629.0 ave 10629 max 10629 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 1.01106e+06 ave 1.01106e+06 max 1.01106e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1011058 Ave neighs/atom = 126.38225 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 253.352808183974, Press = -0.0387401069986364 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 9.891 | 9.891 | 9.891 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 59000 -58432.384 -58432.384 -58694.864 -58694.864 253.86086 253.86086 45246.618 45246.618 -695.40245 -695.40245 60000 -58434.846 -58434.846 -58695.017 -58695.017 251.6278 251.6278 45229.528 45229.528 854.85664 854.85664 Loop time of 65.8449 on 1 procs for 1000 steps with 8000 atoms Performance: 1.312 ns/day, 18.290 hours/ns, 15.187 timesteps/s 99.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 65.416 | 65.416 | 65.416 | 0.0 | 99.35 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.073959 | 0.073959 | 0.073959 | 0.0 | 0.11 Output | 3.75e-05 | 3.75e-05 | 3.75e-05 | 0.0 | 0.00 Modify | 0.31804 | 0.31804 | 0.31804 | 0.0 | 0.48 Other | | 0.03642 | | | 0.06 Nlocal: 8000.00 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10629.0 ave 10629 max 10629 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 1.01223e+06 ave 1.01223e+06 max 1.01223e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1012226 Ave neighs/atom = 126.52825 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 253.342565606209, Press = 0.58442088746904 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 9.891 | 9.891 | 9.891 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 60000 -58434.846 -58434.846 -58695.017 -58695.017 251.6278 251.6278 45229.528 45229.528 854.85664 854.85664 61000 -58433.565 -58433.565 -58697.458 -58697.458 255.2277 255.2277 45248.442 45248.442 -1050.0532 -1050.0532 Loop time of 63.6706 on 1 procs for 1000 steps with 8000 atoms Performance: 1.357 ns/day, 17.686 hours/ns, 15.706 timesteps/s 99.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 63.254 | 63.254 | 63.254 | 0.0 | 99.35 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.070415 | 0.070415 | 0.070415 | 0.0 | 0.11 Output | 4.59e-05 | 4.59e-05 | 4.59e-05 | 0.0 | 0.00 Modify | 0.31079 | 0.31079 | 0.31079 | 0.0 | 0.49 Other | | 0.03485 | | | 0.05 Nlocal: 8000.00 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10629.0 ave 10629 max 10629 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 1.01306e+06 ave 1.01306e+06 max 1.01306e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1013062 Ave neighs/atom = 126.63275 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 253.338201475816, Press = 0.741130192882305 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 9.891 | 9.891 | 9.891 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 61000 -58433.565 -58433.565 -58697.458 -58697.458 255.2277 255.2277 45248.442 45248.442 -1050.0532 -1050.0532 62000 -58431.944 -58431.944 -58694.012 -58694.012 253.46204 253.46204 45244.457 45244.457 -465.75813 -465.75813 Loop time of 63.1022 on 1 procs for 1000 steps with 8000 atoms Performance: 1.369 ns/day, 17.528 hours/ns, 15.847 timesteps/s 99.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 62.687 | 62.687 | 62.687 | 0.0 | 99.34 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.070459 | 0.070459 | 0.070459 | 0.0 | 0.11 Output | 4.39e-05 | 4.39e-05 | 4.39e-05 | 0.0 | 0.00 Modify | 0.31027 | 0.31027 | 0.31027 | 0.0 | 0.49 Other | | 0.03483 | | | 0.06 Nlocal: 8000.00 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10629.0 ave 10629 max 10629 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 1.01127e+06 ave 1.01127e+06 max 1.01127e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1011266 Ave neighs/atom = 126.40825 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 253.311625167228, Press = -0.499197125238982 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 9.891 | 9.891 | 9.891 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 62000 -58431.944 -58431.944 -58694.012 -58694.012 253.46204 253.46204 45244.457 45244.457 -465.75813 -465.75813 63000 -58436.75 -58436.75 -58697.093 -58697.093 251.79414 251.79414 45201.405 45201.405 3460.2854 3460.2854 Loop time of 63.2772 on 1 procs for 1000 steps with 8000 atoms Performance: 1.365 ns/day, 17.577 hours/ns, 15.803 timesteps/s 99.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 62.863 | 62.863 | 62.863 | 0.0 | 99.34 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.070386 | 0.070386 | 0.070386 | 0.0 | 0.11 Output | 3.74e-05 | 3.74e-05 | 3.74e-05 | 0.0 | 0.00 Modify | 0.30942 | 0.30942 | 0.30942 | 0.0 | 0.49 Other | | 0.03475 | | | 0.05 Nlocal: 8000.00 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10629.0 ave 10629 max 10629 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 1.01279e+06 ave 1.01279e+06 max 1.01279e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1012790 Ave neighs/atom = 126.59875 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 253.301217787013, Press = 1.25022295185356 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 9.891 | 9.891 | 9.891 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 63000 -58436.75 -58436.75 -58697.093 -58697.093 251.79414 251.79414 45201.405 45201.405 3460.2854 3460.2854 64000 -58431.142 -58431.142 -58694.065 -58694.065 254.28885 254.28885 45266.042 45266.042 -2491.7593 -2491.7593 Loop time of 63.6082 on 1 procs for 1000 steps with 8000 atoms Performance: 1.358 ns/day, 17.669 hours/ns, 15.721 timesteps/s 99.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 63.188 | 63.188 | 63.188 | 0.0 | 99.34 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.070859 | 0.070859 | 0.070859 | 0.0 | 0.11 Output | 3.75e-05 | 3.75e-05 | 3.75e-05 | 0.0 | 0.00 Modify | 0.31358 | 0.31358 | 0.31358 | 0.0 | 0.49 Other | | 0.03562 | | | 0.06 Nlocal: 8000.00 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10629.0 ave 10629 max 10629 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 1.01435e+06 ave 1.01435e+06 max 1.01435e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1014348 Ave neighs/atom = 126.79350 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 253.299040717626, Press = 1.00759339762882 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 9.891 | 9.891 | 9.891 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 64000 -58431.142 -58431.142 -58694.065 -58694.065 254.28885 254.28885 45266.042 45266.042 -2491.7593 -2491.7593 65000 -58434.339 -58434.339 -58694.751 -58694.751 251.86099 251.86099 45240.555 45240.555 -158.23181 -158.23181 Loop time of 63.3646 on 1 procs for 1000 steps with 8000 atoms Performance: 1.364 ns/day, 17.601 hours/ns, 15.782 timesteps/s 99.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 62.948 | 62.948 | 62.948 | 0.0 | 99.34 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.070523 | 0.070523 | 0.070523 | 0.0 | 0.11 Output | 4.64e-05 | 4.64e-05 | 4.64e-05 | 0.0 | 0.00 Modify | 0.31067 | 0.31067 | 0.31067 | 0.0 | 0.49 Other | | 0.03493 | | | 0.06 Nlocal: 8000.00 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10629.0 ave 10629 max 10629 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 1.01125e+06 ave 1.01125e+06 max 1.01125e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1011250 Ave neighs/atom = 126.40625 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 253.304563271828, Press = -0.24851314484941 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 9.891 | 9.891 | 9.891 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 65000 -58434.339 -58434.339 -58694.751 -58694.751 251.86099 251.86099 45240.555 45240.555 -158.23181 -158.23181 66000 -58427.756 -58427.756 -58692.047 -58692.047 255.61255 255.61255 45230.249 45230.249 1101.1227 1101.1227 Loop time of 63.3421 on 1 procs for 1000 steps with 8000 atoms Performance: 1.364 ns/day, 17.595 hours/ns, 15.787 timesteps/s 99.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 62.924 | 62.924 | 62.924 | 0.0 | 99.34 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.07043 | 0.07043 | 0.07043 | 0.0 | 0.11 Output | 4.55e-05 | 4.55e-05 | 4.55e-05 | 0.0 | 0.00 Modify | 0.31285 | 0.31285 | 0.31285 | 0.0 | 0.49 Other | | 0.03495 | | | 0.06 Nlocal: 8000.00 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10629.0 ave 10629 max 10629 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 1.01264e+06 ave 1.01264e+06 max 1.01264e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1012644 Ave neighs/atom = 126.58050 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 253.314797997478, Press = 0.837720266490558 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 9.891 | 9.891 | 9.891 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 66000 -58427.756 -58427.756 -58692.047 -58692.047 255.61255 255.61255 45230.249 45230.249 1101.1227 1101.1227 67000 -58431.177 -58431.177 -58695.825 -58695.825 255.95727 255.95727 45246.553 45246.553 -743.45417 -743.45417 Loop time of 63.2311 on 1 procs for 1000 steps with 8000 atoms Performance: 1.366 ns/day, 17.564 hours/ns, 15.815 timesteps/s 99.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 62.816 | 62.816 | 62.816 | 0.0 | 99.34 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.070659 | 0.070659 | 0.070659 | 0.0 | 0.11 Output | 4.37e-05 | 4.37e-05 | 4.37e-05 | 0.0 | 0.00 Modify | 0.30989 | 0.30989 | 0.30989 | 0.0 | 0.49 Other | | 0.03477 | | | 0.05 Nlocal: 8000.00 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10629.0 ave 10629 max 10629 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 1.01320e+06 ave 1.0132e+06 max 1.0132e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1013198 Ave neighs/atom = 126.64975 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 253.305374038158, Press = 0.439280688420312 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 9.891 | 9.891 | 9.891 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 67000 -58431.177 -58431.177 -58695.825 -58695.825 255.95727 255.95727 45246.553 45246.553 -743.45417 -743.45417 68000 -58434.828 -58434.828 -58696.276 -58696.276 252.86278 252.86278 45236.382 45236.382 125.56183 125.56183 Loop time of 63.4456 on 1 procs for 1000 steps with 8000 atoms Performance: 1.362 ns/day, 17.624 hours/ns, 15.762 timesteps/s 99.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 63.031 | 63.031 | 63.031 | 0.0 | 99.35 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.07024 | 0.07024 | 0.07024 | 0.0 | 0.11 Output | 4.2e-05 | 4.2e-05 | 4.2e-05 | 0.0 | 0.00 Modify | 0.30912 | 0.30912 | 0.30912 | 0.0 | 0.49 Other | | 0.03485 | | | 0.05 Nlocal: 8000.00 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10629.0 ave 10629 max 10629 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 1.01155e+06 ave 1.01155e+06 max 1.01155e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1011552 Ave neighs/atom = 126.44400 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 253.296858969506, Press = 0.385339011879697 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 9.891 | 9.891 | 9.891 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 68000 -58434.828 -58434.828 -58696.276 -58696.276 252.86278 252.86278 45236.382 45236.382 125.56183 125.56183 69000 -58432.283 -58432.283 -58694.083 -58694.083 253.20349 253.20349 45238.186 45238.186 166.25815 166.25815 Loop time of 62.4598 on 1 procs for 1000 steps with 8000 atoms Performance: 1.383 ns/day, 17.350 hours/ns, 16.010 timesteps/s 99.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 62.048 | 62.048 | 62.048 | 0.0 | 99.34 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.069898 | 0.069898 | 0.069898 | 0.0 | 0.11 Output | 4.58e-05 | 4.58e-05 | 4.58e-05 | 0.0 | 0.00 Modify | 0.30737 | 0.30737 | 0.30737 | 0.0 | 0.49 Other | | 0.03439 | | | 0.06 Nlocal: 8000.00 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10629.0 ave 10629 max 10629 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 1.01192e+06 ave 1.01192e+06 max 1.01192e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1011920 Ave neighs/atom = 126.49000 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 253.292532949047, Press = 0.51240606733435 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 9.891 | 9.891 | 9.891 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 69000 -58432.283 -58432.283 -58694.083 -58694.083 253.20349 253.20349 45238.186 45238.186 166.25815 166.25815 70000 -58434.309 -58434.309 -58695.191 -58695.191 252.31507 252.31507 45242.191 45242.191 -320.33562 -320.33562 Loop time of 62.8568 on 1 procs for 1000 steps with 8000 atoms Performance: 1.375 ns/day, 17.460 hours/ns, 15.909 timesteps/s 99.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 62.442 | 62.442 | 62.442 | 0.0 | 99.34 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.070988 | 0.070988 | 0.070988 | 0.0 | 0.11 Output | 4.27e-05 | 4.27e-05 | 4.27e-05 | 0.0 | 0.00 Modify | 0.30923 | 0.30923 | 0.30923 | 0.0 | 0.49 Other | | 0.03464 | | | 0.06 Nlocal: 8000.00 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10629.0 ave 10629 max 10629 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 1.01251e+06 ave 1.01251e+06 max 1.01251e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1012506 Ave neighs/atom = 126.56325 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 253.297913746241, Press = 0.395949737727618 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 9.891 | 9.891 | 9.891 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 70000 -58434.309 -58434.309 -58695.191 -58695.191 252.31507 252.31507 45242.191 45242.191 -320.33562 -320.33562 71000 -58426.514 -58426.514 -58692.136 -58692.136 256.89936 256.89936 45239.561 45239.561 173.25806 173.25806 Loop time of 63.3755 on 1 procs for 1000 steps with 8000 atoms Performance: 1.363 ns/day, 17.604 hours/ns, 15.779 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 62.961 | 62.961 | 62.961 | 0.0 | 99.35 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.070536 | 0.070536 | 0.070536 | 0.0 | 0.11 Output | 4.6e-05 | 4.6e-05 | 4.6e-05 | 0.0 | 0.00 Modify | 0.30887 | 0.30887 | 0.30887 | 0.0 | 0.49 Other | | 0.03484 | | | 0.05 Nlocal: 8000.00 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10629.0 ave 10629 max 10629 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 1.01217e+06 ave 1.01217e+06 max 1.01217e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1012174 Ave neighs/atom = 126.52175 Neighbor list builds = 0 Dangerous builds = 0 if "${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 45239.6564145097 print "LAMMPS calculation completed" LAMMPS calculation completed quit 0