# 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 ${neigh_skin} bin neighbor 2 bin # create a supercell with cubic lattice (fcc, bcc, sc, or diamond) # using 10*10*10 conventional (orthogonal) unit cells variable latticeconst_converted equal 4.0469995588064185*${_u_distance} variable latticeconst_converted equal 4.0469995588064185*1 lattice fcc ${latticeconst_converted} lattice fcc 4.04699955880642 Lattice spacing in x,y,z = 4.0469996 4.0469996 4.0469996 region simbox block 0 10 0 10 0 10 units lattice create_box 1 simbox Created orthogonal box = (0.0000000 0.0000000 0.0000000) to (40.469996 40.469996 40.469996) 1 by 1 by 1 MPI processor grid create_atoms 1 box Created 4000 atoms create_atoms CPU = 0.001 seconds variable mass_converted equal 26.981538*${_u_mass} variable mass_converted equal 26.981538*1 kim_interactions Al #=== BEGIN kim_interactions ================================== pair_style kim MEAM_LAMMPS_AlmyrasSangiovanniSarakinos_2019_NAlTi__MO_958395190627_000 pair_coeff * * Al #=== END kim_interactions ==================================== mass 1 ${mass_converted} mass 1 26.981538 # initial volume variable v equal vol # assign formula variable V0 equal ${v} # evaluate initial value variable V0 equal 66282.5901451204 variable V0_metal equal ${V0}/(${_u_distance}*${_u_distance}*${_u_distance}) variable V0_metal equal 66282.5901451204/(${_u_distance}*${_u_distance}*${_u_distance}) variable V0_metal equal 66282.5901451204/(1*${_u_distance}*${_u_distance}) variable V0_metal equal 66282.5901451204/(1*1*${_u_distance}) variable V0_metal equal 66282.5901451204/(1*1*1) variable V0_metal_times1000 equal ${V0_metal}*1000 variable V0_metal_times1000 equal 66282.5901451204*1000 print "Initial system volume: ${V0_metal} Angstroms^3" Initial system volume: 66282.5901451204 Angstroms^3 # set the time step to 0.001 picoseconds variable timestep_converted equal 0.001*${_u_time} variable timestep_converted equal 0.001*1 timestep ${timestep_converted} timestep 0.001 variable temp_converted equal 313.15*${_u_temperature} variable temp_converted equal 313.15*1 variable Tdamp_converted equal 0.1*${_u_time} variable Tdamp_converted equal 0.1*1 variable press_converted equal 0.0*${_u_pressure} variable press_converted equal 0.0*1 variable Pdamp_converted equal 1*${_u_time} variable Pdamp_converted equal 1*1 # create initial velocities consistent with the chosen temperature velocity all create ${temp_converted} 17 mom yes rot yes velocity all create 313.15 17 mom yes rot yes # set NPT ensemble for all atoms fix ensemble all npt temp ${temp_converted} ${temp_converted} ${Tdamp_converted} iso ${press_converted} ${press_converted} ${Pdamp_converted} fix ensemble all npt temp 313.15 ${temp_converted} ${Tdamp_converted} iso ${press_converted} ${press_converted} ${Pdamp_converted} fix ensemble all npt temp 313.15 313.15 ${Tdamp_converted} iso ${press_converted} ${press_converted} ${Pdamp_converted} fix ensemble all npt temp 313.15 313.15 0.1 iso ${press_converted} ${press_converted} ${Pdamp_converted} fix ensemble all npt temp 313.15 313.15 0.1 iso 0 ${press_converted} ${Pdamp_converted} fix ensemble all npt temp 313.15 313.15 0.1 iso 0 0 ${Pdamp_converted} fix ensemble all npt temp 313.15 313.15 0.1 iso 0 0 1 # compute the time averages of pressure, temperature, and volume, respectively # ignore the first 5000 timesteps variable etotal_metal equal etotal/${_u_energy} variable etotal_metal equal etotal/1 variable pe_metal equal pe/${_u_energy} variable pe_metal equal pe/1 variable T_metal equal temp/${_u_temperature} variable T_metal equal temp/1 variable V_metal equal vol/(${_u_distance}*${_u_distance}*${_u_distance}) variable V_metal equal vol/(1*${_u_distance}*${_u_distance}) variable V_metal equal vol/(1*1*${_u_distance}) variable V_metal equal vol/(1*1*1) variable P_metal equal press/${_u_pressure} variable P_metal equal press/1 fix avgmyTemp all ave/time 5 20 100 v_T_metal ave running start 5000 fix avgmyPress all ave/time 5 20 100 v_P_metal ave running start 5000 fix avgmyVol all ave/time 5 20 100 v_V_metal ave running start 5000 # extract fix quantities into variables so they can be used in if-else logic later. variable T equal f_avgmyTemp variable P equal f_avgmyPress variable V equal f_avgmyVol # set error bounds for temperature and pressure in original metal units (K and bar) variable T_low equal "313.15 - 0.2" variable T_up equal "313.15 + 0.2" variable P_low equal "0.0 - 0.2" variable P_up equal "0.0 + 0.2" # print to logfile every 1000 timesteps thermo_style custom step etotal v_etotal_metal pe v_pe_metal temp v_T_metal vol v_V_metal press v_P_metal thermo 1000 # Run a simulation for at most 2000*1000 timesteps. At each 1000th time step, check # whether the temperature and pressure have converged. If yes, break. label top variable a loop 2000 run 1000 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 7.1 ghost atom cutoff = 7.1 binsize = 3.55, bins = 12 12 12 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 7.1 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Per MPI rank memory allocation (min/avg/max) = 4.610 | 4.610 | 4.610 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 0 -13266.129 -13266.129 -13428 -13428 313.15 313.15 66282.59 66282.59 2608.4896 2608.4896 1000 -13087.959 -13087.959 -13245.878 -13245.878 305.50586 305.50586 67765.293 67765.293 343.22234 343.22234 Loop time of 117.433 on 1 procs for 1000 steps with 4000 atoms Performance: 0.736 ns/day, 32.620 hours/ns, 8.515 timesteps/s 48.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 117 | 117 | 117 | 0.0 | 99.63 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.097076 | 0.097076 | 0.097076 | 0.0 | 0.08 Output | 6.26e-05 | 6.26e-05 | 6.26e-05 | 0.0 | 0.00 Modify | 0.29683 | 0.29683 | 0.29683 | 0.0 | 0.25 Other | | 0.03806 | | | 0.03 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 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: 344000.0 ave 344000 max 344000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 344000 Ave neighs/atom = 86.000000 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 0, Press = 0 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.610 | 4.610 | 4.610 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 1000 -13087.959 -13087.959 -13245.878 -13245.878 305.50586 305.50586 67765.293 67765.293 343.22234 343.22234 2000 -13103.279 -13103.279 -13261.627 -13261.627 306.3354 306.3354 67662.461 67662.461 167.30064 167.30064 Loop time of 112.496 on 1 procs for 1000 steps with 4000 atoms Performance: 0.768 ns/day, 31.249 hours/ns, 8.889 timesteps/s 48.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 112.03 | 112.03 | 112.03 | 0.0 | 99.58 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.077352 | 0.077352 | 0.077352 | 0.0 | 0.07 Output | 4.44e-05 | 4.44e-05 | 4.44e-05 | 0.0 | 0.00 Modify | 0.32458 | 0.32458 | 0.32458 | 0.0 | 0.29 Other | | 0.06799 | | | 0.06 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 330878.0 ave 330878 max 330878 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 330878 Ave neighs/atom = 82.719500 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 0, Press = 0 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.610 | 4.610 | 4.610 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 2000 -13103.279 -13103.279 -13261.627 -13261.627 306.3354 306.3354 67662.461 67662.461 167.30064 167.30064 3000 -13096.848 -13096.848 -13260.162 -13260.162 315.94374 315.94374 67695.921 67695.921 19.599855 19.599855 Loop time of 114.68 on 1 procs for 1000 steps with 4000 atoms Performance: 0.753 ns/day, 31.855 hours/ns, 8.720 timesteps/s 48.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 114.26 | 114.26 | 114.26 | 0.0 | 99.63 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.057246 | 0.057246 | 0.057246 | 0.0 | 0.05 Output | 4.42e-05 | 4.42e-05 | 4.42e-05 | 0.0 | 0.00 Modify | 0.32551 | 0.32551 | 0.32551 | 0.0 | 0.28 Other | | 0.03808 | | | 0.03 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 331352.0 ave 331352 max 331352 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 331352 Ave neighs/atom = 82.838000 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 0, Press = 0 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.610 | 4.610 | 4.610 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 3000 -13096.848 -13096.848 -13260.162 -13260.162 315.94374 315.94374 67695.921 67695.921 19.599855 19.599855 4000 -13096.71 -13096.71 -13258.431 -13258.431 312.86193 312.86193 67712.541 67712.541 -60.136282 -60.136282 Loop time of 117.024 on 1 procs for 1000 steps with 4000 atoms Performance: 0.738 ns/day, 32.507 hours/ns, 8.545 timesteps/s 47.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 116.71 | 116.71 | 116.71 | 0.0 | 99.73 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.057155 | 0.057155 | 0.057155 | 0.0 | 0.05 Output | 5.05e-05 | 5.05e-05 | 5.05e-05 | 0.0 | 0.00 Modify | 0.24219 | 0.24219 | 0.24219 | 0.0 | 0.21 Other | | 0.01794 | | | 0.02 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 331260.0 ave 331260 max 331260 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 331260 Ave neighs/atom = 82.815000 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 0, Press = 0 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.610 | 4.610 | 4.610 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 4000 -13096.71 -13096.71 -13258.431 -13258.431 312.86193 312.86193 67712.541 67712.541 -60.136282 -60.136282 5000 -13100.728 -13100.728 -13262.064 -13262.064 312.11648 312.11648 67632.318 67632.318 557.8753 557.8753 Loop time of 113.889 on 1 procs for 1000 steps with 4000 atoms Performance: 0.759 ns/day, 31.636 hours/ns, 8.780 timesteps/s 48.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 113.45 | 113.45 | 113.45 | 0.0 | 99.61 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.077414 | 0.077414 | 0.077414 | 0.0 | 0.07 Output | 3.39e-05 | 3.39e-05 | 3.39e-05 | 0.0 | 0.00 Modify | 0.34703 | 0.34703 | 0.34703 | 0.0 | 0.30 Other | | 0.01851 | | | 0.02 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 331168.0 ave 331168 max 331168 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 331168 Ave neighs/atom = 82.792000 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 312.457649911779, Press = -39.1557586642754 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.610 | 4.610 | 4.610 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 5000 -13100.728 -13100.728 -13262.064 -13262.064 312.11648 312.11648 67632.318 67632.318 557.8753 557.8753 6000 -13096.134 -13096.134 -13258.362 -13258.362 313.84116 313.84116 67809.06 67809.06 -1105.7131 -1105.7131 Loop time of 114.449 on 1 procs for 1000 steps with 4000 atoms Performance: 0.755 ns/day, 31.791 hours/ns, 8.738 timesteps/s 48.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 113.96 | 113.96 | 113.96 | 0.0 | 99.57 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.036753 | 0.036753 | 0.036753 | 0.0 | 0.03 Output | 2.78e-05 | 2.78e-05 | 2.78e-05 | 0.0 | 0.00 Modify | 0.43687 | 0.43687 | 0.43687 | 0.0 | 0.38 Other | | 0.01833 | | | 0.02 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 331626.0 ave 331626 max 331626 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 331626 Ave neighs/atom = 82.906500 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 312.531778633486, Press = 3.39031992988297 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.610 | 4.610 | 4.610 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 6000 -13096.134 -13096.134 -13258.362 -13258.362 313.84116 313.84116 67809.06 67809.06 -1105.7131 -1105.7131 7000 -13100.458 -13100.458 -13262.8 -13262.8 314.06178 314.06178 67584.236 67584.236 1009.9421 1009.9421 Loop time of 115.435 on 1 procs for 1000 steps with 4000 atoms Performance: 0.748 ns/day, 32.065 hours/ns, 8.663 timesteps/s 47.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 114.94 | 114.94 | 114.94 | 0.0 | 99.57 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.069693 | 0.069693 | 0.069693 | 0.0 | 0.06 Output | 3.54e-05 | 3.54e-05 | 3.54e-05 | 0.0 | 0.00 Modify | 0.40986 | 0.40986 | 0.40986 | 0.0 | 0.36 Other | | 0.01899 | | | 0.02 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 330892.0 ave 330892 max 330892 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 330892 Ave neighs/atom = 82.723000 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 313.147236024638, Press = 22.7851154052663 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.610 | 4.610 | 4.610 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 7000 -13100.458 -13100.458 -13262.8 -13262.8 314.06178 314.06178 67584.236 67584.236 1009.9421 1009.9421 8000 -13097.029 -13097.029 -13260.309 -13260.309 315.87557 315.87557 67702.868 67702.868 -100.58287 -100.58287 Loop time of 114.74 on 1 procs for 1000 steps with 4000 atoms Performance: 0.753 ns/day, 31.872 hours/ns, 8.715 timesteps/s 48.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 114.34 | 114.34 | 114.34 | 0.0 | 99.65 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.036665 | 0.036665 | 0.036665 | 0.0 | 0.03 Output | 2.7e-05 | 2.7e-05 | 2.7e-05 | 0.0 | 0.00 Modify | 0.34605 | 0.34605 | 0.34605 | 0.0 | 0.30 Other | | 0.01784 | | | 0.02 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 331536.0 ave 331536 max 331536 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 331536 Ave neighs/atom = 82.884000 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 312.936098045029, Press = -9.60272104998086 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.610 | 4.610 | 4.610 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 8000 -13097.029 -13097.029 -13260.309 -13260.309 315.87557 315.87557 67702.868 67702.868 -100.58287 -100.58287 9000 -13102.025 -13102.025 -13262.112 -13262.112 309.69858 309.69858 67732.171 67732.171 -616.52257 -616.52257 Loop time of 115.632 on 1 procs for 1000 steps with 4000 atoms Performance: 0.747 ns/day, 32.120 hours/ns, 8.648 timesteps/s 47.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 115.21 | 115.21 | 115.21 | 0.0 | 99.63 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.056815 | 0.056815 | 0.056815 | 0.0 | 0.05 Output | 3.46e-05 | 3.46e-05 | 3.46e-05 | 0.0 | 0.00 Modify | 0.32875 | 0.32875 | 0.32875 | 0.0 | 0.28 Other | | 0.03832 | | | 0.03 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 331240.0 ave 331240 max 331240 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 331240 Ave neighs/atom = 82.810000 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 312.612433587994, Press = 2.56762864884717 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.610 | 4.610 | 4.610 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 9000 -13102.025 -13102.025 -13262.112 -13262.112 309.69858 309.69858 67732.171 67732.171 -616.52257 -616.52257 10000 -13097.366 -13097.366 -13261.546 -13261.546 317.61836 317.61836 67640.359 67640.359 499.40266 499.40266 Loop time of 113.402 on 1 procs for 1000 steps with 4000 atoms Performance: 0.762 ns/day, 31.501 hours/ns, 8.818 timesteps/s 48.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 112.94 | 112.94 | 112.94 | 0.0 | 99.59 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.057042 | 0.057042 | 0.057042 | 0.0 | 0.05 Output | 3.51e-05 | 3.51e-05 | 3.51e-05 | 0.0 | 0.00 Modify | 0.37008 | 0.37008 | 0.37008 | 0.0 | 0.33 Other | | 0.03807 | | | 0.03 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 331158.0 ave 331158 max 331158 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 331158 Ave neighs/atom = 82.789500 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 312.49264339544, Press = 1.15648504023045 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.610 | 4.610 | 4.610 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 10000 -13097.366 -13097.366 -13261.546 -13261.546 317.61836 317.61836 67640.359 67640.359 499.40266 499.40266 11000 -13101.947 -13101.947 -13259.95 -13259.95 305.66781 305.66781 67723.145 67723.145 -367.40923 -367.40923 Loop time of 112.648 on 1 procs for 1000 steps with 4000 atoms Performance: 0.767 ns/day, 31.291 hours/ns, 8.877 timesteps/s 48.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 112.19 | 112.19 | 112.19 | 0.0 | 99.60 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.057873 | 0.057873 | 0.057873 | 0.0 | 0.05 Output | 4.79e-05 | 4.79e-05 | 4.79e-05 | 0.0 | 0.00 Modify | 0.32885 | 0.32885 | 0.32885 | 0.0 | 0.29 Other | | 0.06847 | | | 0.06 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 331522.0 ave 331522 max 331522 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 331522 Ave neighs/atom = 82.880500 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 312.409627392335, Press = -1.74015965048056 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.610 | 4.610 | 4.610 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 11000 -13101.947 -13101.947 -13259.95 -13259.95 305.66781 305.66781 67723.145 67723.145 -367.40923 -367.40923 12000 -13098.037 -13098.037 -13262.365 -13262.365 317.90466 317.90466 67709.537 67709.537 -296.96647 -296.96647 Loop time of 105.123 on 1 procs for 1000 steps with 4000 atoms Performance: 0.822 ns/day, 29.201 hours/ns, 9.513 timesteps/s 52.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 104.72 | 104.72 | 104.72 | 0.0 | 99.61 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.052279 | 0.052279 | 0.052279 | 0.0 | 0.05 Output | 2.74e-05 | 2.74e-05 | 2.74e-05 | 0.0 | 0.00 Modify | 0.30101 | 0.30101 | 0.30101 | 0.0 | 0.29 Other | | 0.05426 | | | 0.05 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 331160.0 ave 331160 max 331160 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 331160 Ave neighs/atom = 82.790000 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 312.475274987625, Press = 2.73738828909948 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.610 | 4.610 | 4.610 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 12000 -13098.037 -13098.037 -13262.365 -13262.365 317.90466 317.90466 67709.537 67709.537 -296.96647 -296.96647 13000 -13107.782 -13107.782 -13269.734 -13269.734 313.30811 313.30811 67600.785 67600.785 278.85288 278.85288 Loop time of 93.287 on 1 procs for 1000 steps with 4000 atoms Performance: 0.926 ns/day, 25.913 hours/ns, 10.720 timesteps/s 59.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 92.809 | 92.809 | 92.809 | 0.0 | 99.49 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.077013 | 0.077013 | 0.077013 | 0.0 | 0.08 Output | 3.47e-05 | 3.47e-05 | 3.47e-05 | 0.0 | 0.00 Modify | 0.35286 | 0.35286 | 0.35286 | 0.0 | 0.38 Other | | 0.04808 | | | 0.05 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 331274.0 ave 331274 max 331274 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 331274 Ave neighs/atom = 82.818500 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 312.286870201053, Press = -3.00264568477118 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.610 | 4.610 | 4.610 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 13000 -13107.782 -13107.782 -13269.734 -13269.734 313.30811 313.30811 67600.785 67600.785 278.85288 278.85288 14000 -13094.958 -13094.958 -13257.624 -13257.624 314.68862 314.68862 67830.404 67830.404 -1279.9669 -1279.9669 Loop time of 103.349 on 1 procs for 1000 steps with 4000 atoms Performance: 0.836 ns/day, 28.708 hours/ns, 9.676 timesteps/s 53.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 103.01 | 103.01 | 103.01 | 0.0 | 99.68 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.066706 | 0.066706 | 0.066706 | 0.0 | 0.06 Output | 3.43e-05 | 3.43e-05 | 3.43e-05 | 0.0 | 0.00 Modify | 0.25003 | 0.25003 | 0.25003 | 0.0 | 0.24 Other | | 0.01809 | | | 0.02 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 331656.0 ave 331656 max 331656 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 331656 Ave neighs/atom = 82.914000 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 312.209601741567, Press = 0.643560581801626 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.610 | 4.610 | 4.610 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 14000 -13094.958 -13094.958 -13257.624 -13257.624 314.68862 314.68862 67830.404 67830.404 -1279.9669 -1279.9669 15000 -13100.09 -13100.09 -13262.266 -13262.266 313.74183 313.74183 67600.454 67600.454 868.02194 868.02194 Loop time of 106.142 on 1 procs for 1000 steps with 4000 atoms Performance: 0.814 ns/day, 29.484 hours/ns, 9.421 timesteps/s 51.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 105.78 | 105.78 | 105.78 | 0.0 | 99.66 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.056907 | 0.056907 | 0.056907 | 0.0 | 0.05 Output | 3.11e-05 | 3.11e-05 | 3.11e-05 | 0.0 | 0.00 Modify | 0.26913 | 0.26913 | 0.26913 | 0.0 | 0.25 Other | | 0.038 | | | 0.04 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 330892.0 ave 330892 max 330892 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 330892 Ave neighs/atom = 82.723000 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 312.321241469406, Press = 3.97836290549822 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.610 | 4.610 | 4.610 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 15000 -13100.09 -13100.09 -13262.266 -13262.266 313.74183 313.74183 67600.454 67600.454 868.02194 868.02194 16000 -13101.538 -13101.538 -13263.024 -13263.024 312.40616 312.40616 67669.064 67669.064 -3.9308832 -3.9308832 Loop time of 100.923 on 1 procs for 1000 steps with 4000 atoms Performance: 0.856 ns/day, 28.034 hours/ns, 9.909 timesteps/s 54.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 100.5 | 100.5 | 100.5 | 0.0 | 99.58 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.057042 | 0.057042 | 0.057042 | 0.0 | 0.06 Output | 3.41e-05 | 3.41e-05 | 3.41e-05 | 0.0 | 0.00 Modify | 0.30973 | 0.30973 | 0.30973 | 0.0 | 0.31 Other | | 0.05809 | | | 0.06 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 331314.0 ave 331314 max 331314 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 331314 Ave neighs/atom = 82.828500 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 312.316513641285, Press = -3.22478012085838 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.610 | 4.610 | 4.610 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 16000 -13101.538 -13101.538 -13263.024 -13263.024 312.40616 312.40616 67669.064 67669.064 -3.9308832 -3.9308832 17000 -13098.263 -13098.263 -13258.042 -13258.042 309.1026 309.1026 67756.154 67756.154 -557.82246 -557.82246 Loop time of 109.639 on 1 procs for 1000 steps with 4000 atoms Performance: 0.788 ns/day, 30.455 hours/ns, 9.121 timesteps/s 50.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 109.26 | 109.26 | 109.26 | 0.0 | 99.65 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.076988 | 0.076988 | 0.076988 | 0.0 | 0.07 Output | 3.51e-05 | 3.51e-05 | 3.51e-05 | 0.0 | 0.00 Modify | 0.28476 | 0.28476 | 0.28476 | 0.0 | 0.26 Other | | 0.01828 | | | 0.02 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 331204.0 ave 331204 max 331204 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 331204 Ave neighs/atom = 82.801000 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 312.192628883434, Press = 1.1227467700465 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.610 | 4.610 | 4.610 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 17000 -13098.263 -13098.263 -13258.042 -13258.042 309.1026 309.1026 67756.154 67756.154 -557.82246 -557.82246 18000 -13100.658 -13100.658 -13262.362 -13262.362 312.82812 312.82812 67580.218 67580.218 1050.0752 1050.0752 Loop time of 103.026 on 1 procs for 1000 steps with 4000 atoms Performance: 0.839 ns/day, 28.618 hours/ns, 9.706 timesteps/s 53.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 102.59 | 102.59 | 102.59 | 0.0 | 99.58 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.076524 | 0.076524 | 0.076524 | 0.0 | 0.07 Output | 3.52e-05 | 3.52e-05 | 3.52e-05 | 0.0 | 0.00 Modify | 0.33937 | 0.33937 | 0.33937 | 0.0 | 0.33 Other | | 0.01772 | | | 0.02 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 331088.0 ave 331088 max 331088 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 331088 Ave neighs/atom = 82.772000 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 312.256972085105, Press = 1.45065459481602 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.610 | 4.610 | 4.610 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 18000 -13100.658 -13100.658 -13262.362 -13262.362 312.82812 312.82812 67580.218 67580.218 1050.0752 1050.0752 19000 -13091.511 -13091.511 -13254.989 -13254.989 316.25926 316.25926 67751.091 67751.091 -213.00588 -213.00588 Loop time of 104.621 on 1 procs for 1000 steps with 4000 atoms Performance: 0.826 ns/day, 29.061 hours/ns, 9.558 timesteps/s 52.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 104.19 | 104.19 | 104.19 | 0.0 | 99.59 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.057085 | 0.057085 | 0.057085 | 0.0 | 0.05 Output | 3.36e-05 | 3.36e-05 | 3.36e-05 | 0.0 | 0.00 Modify | 0.2933 | 0.2933 | 0.2933 | 0.0 | 0.28 Other | | 0.07815 | | | 0.07 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 331532.0 ave 331532 max 331532 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 331532 Ave neighs/atom = 82.883000 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 312.437710988841, Press = -1.93169602352909 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.610 | 4.610 | 4.610 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 19000 -13091.511 -13091.511 -13254.989 -13254.989 316.25926 316.25926 67751.091 67751.091 -213.00588 -213.00588 20000 -13102.556 -13102.556 -13263.255 -13263.255 310.88407 310.88407 67687.351 67687.351 -206.11476 -206.11476 Loop time of 105.093 on 1 procs for 1000 steps with 4000 atoms Performance: 0.822 ns/day, 29.192 hours/ns, 9.515 timesteps/s 52.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 104.71 | 104.71 | 104.71 | 0.0 | 99.63 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.036846 | 0.036846 | 0.036846 | 0.0 | 0.04 Output | 3.48e-05 | 3.48e-05 | 3.48e-05 | 0.0 | 0.00 Modify | 0.32914 | 0.32914 | 0.32914 | 0.0 | 0.31 Other | | 0.01792 | | | 0.02 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 331016.0 ave 331016 max 331016 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 331016 Ave neighs/atom = 82.754000 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 312.509626848471, Press = 0.926219879423283 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.610 | 4.610 | 4.610 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 20000 -13102.556 -13102.556 -13263.255 -13263.255 310.88407 310.88407 67687.351 67687.351 -206.11476 -206.11476 21000 -13099.477 -13099.477 -13262.019 -13262.019 314.44736 314.44736 67640.526 67640.526 436.07351 436.07351 Loop time of 103.715 on 1 procs for 1000 steps with 4000 atoms Performance: 0.833 ns/day, 28.810 hours/ns, 9.642 timesteps/s 53.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 103.27 | 103.27 | 103.27 | 0.0 | 99.57 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.076843 | 0.076843 | 0.076843 | 0.0 | 0.07 Output | 4.32e-05 | 4.32e-05 | 4.32e-05 | 0.0 | 0.00 Modify | 0.3489 | 0.3489 | 0.3489 | 0.0 | 0.34 Other | | 0.018 | | | 0.02 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 331362.0 ave 331362 max 331362 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 331362 Ave neighs/atom = 82.840500 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 312.572197500976, Press = 0.476903882519052 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.610 | 4.610 | 4.610 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 21000 -13099.477 -13099.477 -13262.019 -13262.019 314.44736 314.44736 67640.526 67640.526 436.07351 436.07351 22000 -13097.896 -13097.896 -13260.309 -13260.309 314.19821 314.19821 67715.972 67715.972 -254.09653 -254.09653 Loop time of 105.519 on 1 procs for 1000 steps with 4000 atoms Performance: 0.819 ns/day, 29.311 hours/ns, 9.477 timesteps/s 52.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 105.13 | 105.13 | 105.13 | 0.0 | 99.63 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.037281 | 0.037281 | 0.037281 | 0.0 | 0.04 Output | 2.78e-05 | 2.78e-05 | 2.78e-05 | 0.0 | 0.00 Modify | 0.29425 | 0.29425 | 0.29425 | 0.0 | 0.28 Other | | 0.05826 | | | 0.06 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 331422.0 ave 331422 max 331422 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 331422 Ave neighs/atom = 82.855500 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 312.496819254992, Press = -1.41714003004246 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.610 | 4.610 | 4.610 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 22000 -13097.896 -13097.896 -13260.309 -13260.309 314.19821 314.19821 67715.972 67715.972 -254.09653 -254.09653 23000 -13100.054 -13100.054 -13260.238 -13260.238 309.88674 309.88674 67698.624 67698.624 -101.16031 -101.16031 Loop time of 94.7493 on 1 procs for 1000 steps with 4000 atoms Performance: 0.912 ns/day, 26.319 hours/ns, 10.554 timesteps/s 58.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 94.42 | 94.42 | 94.42 | 0.0 | 99.65 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.056992 | 0.056992 | 0.056992 | 0.0 | 0.06 Output | 3.39e-05 | 3.39e-05 | 3.39e-05 | 0.0 | 0.00 Modify | 0.2538 | 0.2538 | 0.2538 | 0.0 | 0.27 Other | | 0.01798 | | | 0.02 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 331158.0 ave 331158 max 331158 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 331158 Ave neighs/atom = 82.789500 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 312.475087570257, Press = 2.38141784800315 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.610 | 4.610 | 4.610 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 23000 -13100.054 -13100.054 -13260.238 -13260.238 309.88674 309.88674 67698.624 67698.624 -101.16031 -101.16031 24000 -13094.642 -13094.642 -13258.294 -13258.294 316.59548 316.59548 67620.136 67620.136 1007.485 1007.485 Loop time of 99.708 on 1 procs for 1000 steps with 4000 atoms Performance: 0.867 ns/day, 27.697 hours/ns, 10.029 timesteps/s 55.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 99.306 | 99.306 | 99.306 | 0.0 | 99.60 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.056955 | 0.056955 | 0.056955 | 0.0 | 0.06 Output | 2.67e-05 | 2.67e-05 | 2.67e-05 | 0.0 | 0.00 Modify | 0.32691 | 0.32691 | 0.32691 | 0.0 | 0.33 Other | | 0.01811 | | | 0.02 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 331282.0 ave 331282 max 331282 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 331282 Ave neighs/atom = 82.820500 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 312.511911374864, Press = -1.24495683682702 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.610 | 4.610 | 4.610 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 24000 -13094.642 -13094.642 -13258.294 -13258.294 316.59548 316.59548 67620.136 67620.136 1007.485 1007.485 25000 -13099.225 -13099.225 -13259.98 -13259.98 310.99175 310.99175 67768.027 67768.027 -810.48656 -810.48656 Loop time of 94.0081 on 1 procs for 1000 steps with 4000 atoms Performance: 0.919 ns/day, 26.113 hours/ns, 10.637 timesteps/s 58.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 93.582 | 93.582 | 93.582 | 0.0 | 99.55 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.076742 | 0.076742 | 0.076742 | 0.0 | 0.08 Output | 3.5e-05 | 3.5e-05 | 3.5e-05 | 0.0 | 0.00 Modify | 0.31085 | 0.31085 | 0.31085 | 0.0 | 0.33 Other | | 0.03832 | | | 0.04 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 331504.0 ave 331504 max 331504 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 331504 Ave neighs/atom = 82.876000 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 312.571625899442, Press = -0.247181945233262 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.610 | 4.610 | 4.610 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 25000 -13099.225 -13099.225 -13259.98 -13259.98 310.99175 310.99175 67768.027 67768.027 -810.48656 -810.48656 26000 -13098.749 -13098.749 -13260.847 -13260.847 313.59005 313.59005 67680.876 67680.876 68.721628 68.721628 Loop time of 98.0734 on 1 procs for 1000 steps with 4000 atoms Performance: 0.881 ns/day, 27.243 hours/ns, 10.196 timesteps/s 56.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 97.679 | 97.679 | 97.679 | 0.0 | 99.60 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.076958 | 0.076958 | 0.076958 | 0.0 | 0.08 Output | 2.55e-05 | 2.55e-05 | 2.55e-05 | 0.0 | 0.00 Modify | 0.27955 | 0.27955 | 0.27955 | 0.0 | 0.29 Other | | 0.0383 | | | 0.04 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 331170.0 ave 331170 max 331170 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 331170 Ave neighs/atom = 82.792500 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 312.70866542534, Press = 0.0531150631162841 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.610 | 4.610 | 4.610 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 26000 -13098.749 -13098.749 -13260.847 -13260.847 313.59005 313.59005 67680.876 67680.876 68.721628 68.721628 27000 -13096.005 -13096.005 -13259.828 -13259.828 316.92681 316.92681 67719.895 67719.895 -220.12604 -220.12604 Loop time of 103.174 on 1 procs for 1000 steps with 4000 atoms Performance: 0.837 ns/day, 28.659 hours/ns, 9.692 timesteps/s 53.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 102.68 | 102.68 | 102.68 | 0.0 | 99.52 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.1168 | 0.1168 | 0.1168 | 0.0 | 0.11 Output | 3.56e-05 | 3.56e-05 | 3.56e-05 | 0.0 | 0.00 Modify | 0.35969 | 0.35969 | 0.35969 | 0.0 | 0.35 Other | | 0.01795 | | | 0.02 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 331254.0 ave 331254 max 331254 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 331254 Ave neighs/atom = 82.813500 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 312.756892390009, Press = -0.435056127598315 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.610 | 4.610 | 4.610 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 27000 -13096.005 -13096.005 -13259.828 -13259.828 316.92681 316.92681 67719.895 67719.895 -220.12604 -220.12604 28000 -13102.051 -13102.051 -13261.965 -13261.965 309.36347 309.36347 67651.362 67651.362 276.18349 276.18349 Loop time of 98.7195 on 1 procs for 1000 steps with 4000 atoms Performance: 0.875 ns/day, 27.422 hours/ns, 10.130 timesteps/s 55.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 98.345 | 98.345 | 98.345 | 0.0 | 99.62 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.036838 | 0.036838 | 0.036838 | 0.0 | 0.04 Output | 2.79e-05 | 2.79e-05 | 2.79e-05 | 0.0 | 0.00 Modify | 0.28005 | 0.28005 | 0.28005 | 0.0 | 0.28 Other | | 0.05805 | | | 0.06 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 331118.0 ave 331118 max 331118 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 331118 Ave neighs/atom = 82.779500 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 312.767733805804, Press = 0.574650673647874 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.610 | 4.610 | 4.610 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 28000 -13102.051 -13102.051 -13261.965 -13261.965 309.36347 309.36347 67651.362 67651.362 276.18349 276.18349 29000 -13099.204 -13099.204 -13259.81 -13259.81 310.70429 310.70429 67718.654 67718.654 -292.10435 -292.10435 Loop time of 93.5865 on 1 procs for 1000 steps with 4000 atoms Performance: 0.923 ns/day, 25.996 hours/ns, 10.685 timesteps/s 59.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 93.185 | 93.185 | 93.185 | 0.0 | 99.57 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.097104 | 0.097104 | 0.097104 | 0.0 | 0.10 Output | 3.42e-05 | 3.42e-05 | 3.42e-05 | 0.0 | 0.00 Modify | 0.2869 | 0.2869 | 0.2869 | 0.0 | 0.31 Other | | 0.01789 | | | 0.02 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 331276.0 ave 331276 max 331276 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 331276 Ave neighs/atom = 82.819000 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 312.68561972629, Press = -0.369183435080164 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.610 | 4.610 | 4.610 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 29000 -13099.204 -13099.204 -13259.81 -13259.81 310.70429 310.70429 67718.654 67718.654 -292.10435 -292.10435 30000 -13097.028 -13097.028 -13261.251 -13261.251 317.70089 317.70089 67741.601 67741.601 -595.1739 -595.1739 Loop time of 95.9153 on 1 procs for 1000 steps with 4000 atoms Performance: 0.901 ns/day, 26.643 hours/ns, 10.426 timesteps/s 57.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 95.489 | 95.489 | 95.489 | 0.0 | 99.56 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.13699 | 0.13699 | 0.13699 | 0.0 | 0.14 Output | 3.76e-05 | 3.76e-05 | 3.76e-05 | 0.0 | 0.00 Modify | 0.25884 | 0.25884 | 0.25884 | 0.0 | 0.27 Other | | 0.03069 | | | 0.03 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 331154.0 ave 331154 max 331154 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 331154 Ave neighs/atom = 82.788500 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 312.678604293484, Press = 0.516464963798509 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.610 | 4.610 | 4.610 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 30000 -13097.028 -13097.028 -13261.251 -13261.251 317.70089 317.70089 67741.601 67741.601 -595.1739 -595.1739 31000 -13099.015 -13099.015 -13260.696 -13260.696 312.78256 312.78256 67602.43 67602.43 949.8101 949.8101 Loop time of 93.7192 on 1 procs for 1000 steps with 4000 atoms Performance: 0.922 ns/day, 26.033 hours/ns, 10.670 timesteps/s 59.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 93.363 | 93.363 | 93.363 | 0.0 | 99.62 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.056826 | 0.056826 | 0.056826 | 0.0 | 0.06 Output | 3.41e-05 | 3.41e-05 | 3.41e-05 | 0.0 | 0.00 Modify | 0.28159 | 0.28159 | 0.28159 | 0.0 | 0.30 Other | | 0.0179 | | | 0.02 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 330974.0 ave 330974 max 330974 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 330974 Ave neighs/atom = 82.743500 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 312.687336493252, Press = 0.308604153720405 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.610 | 4.610 | 4.610 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 31000 -13099.015 -13099.015 -13260.696 -13260.696 312.78256 312.78256 67602.43 67602.43 949.8101 949.8101 32000 -13091.773 -13091.773 -13254.555 -13254.555 314.91238 314.91238 67768.796 67768.796 -327.81805 -327.81805 Loop time of 96.2533 on 1 procs for 1000 steps with 4000 atoms Performance: 0.898 ns/day, 26.737 hours/ns, 10.389 timesteps/s 57.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 95.875 | 95.875 | 95.875 | 0.0 | 99.61 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.057463 | 0.057463 | 0.057463 | 0.0 | 0.06 Output | 3.49e-05 | 3.49e-05 | 3.49e-05 | 0.0 | 0.00 Modify | 0.30277 | 0.30277 | 0.30277 | 0.0 | 0.31 Other | | 0.01796 | | | 0.02 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 331490.0 ave 331490 max 331490 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 331490 Ave neighs/atom = 82.872500 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 312.756039419344, Press = -1.04640962018708 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.610 | 4.610 | 4.610 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 32000 -13091.773 -13091.773 -13254.555 -13254.555 314.91238 314.91238 67768.796 67768.796 -327.81805 -327.81805 33000 -13096.572 -13096.572 -13258.732 -13258.732 313.70945 313.70945 67746.634 67746.634 -479.50463 -479.50463 Loop time of 90.4931 on 1 procs for 1000 steps with 4000 atoms Performance: 0.955 ns/day, 25.137 hours/ns, 11.051 timesteps/s 60.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 90.082 | 90.082 | 90.082 | 0.0 | 99.55 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.076322 | 0.076322 | 0.076322 | 0.0 | 0.08 Output | 3.47e-05 | 3.47e-05 | 3.47e-05 | 0.0 | 0.00 Modify | 0.31744 | 0.31744 | 0.31744 | 0.0 | 0.35 Other | | 0.01776 | | | 0.02 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 331050.0 ave 331050 max 331050 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 331050 Ave neighs/atom = 82.762500 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 312.816624928396, Press = 1.04788690407361 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.610 | 4.610 | 4.610 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 33000 -13096.572 -13096.572 -13258.732 -13258.732 313.70945 313.70945 67746.634 67746.634 -479.50463 -479.50463 34000 -13096.27 -13096.27 -13260.684 -13260.684 318.06998 318.06998 67572.146 67572.146 1327.5067 1327.5067 Loop time of 94.3655 on 1 procs for 1000 steps with 4000 atoms Performance: 0.916 ns/day, 26.213 hours/ns, 10.597 timesteps/s 58.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 94.025 | 94.025 | 94.025 | 0.0 | 99.64 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.077622 | 0.077622 | 0.077622 | 0.0 | 0.08 Output | 3.45e-05 | 3.45e-05 | 3.45e-05 | 0.0 | 0.00 Modify | 0.22164 | 0.22164 | 0.22164 | 0.0 | 0.23 Other | | 0.04081 | | | 0.04 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 331166.0 ave 331166 max 331166 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 331166 Ave neighs/atom = 82.791500 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 312.80384289744, Press = -0.0287329767963066 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.610 | 4.610 | 4.610 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 34000 -13096.27 -13096.27 -13260.684 -13260.684 318.06998 318.06998 67572.146 67572.146 1327.5067 1327.5067 35000 -13103.936 -13103.936 -13262.279 -13262.279 306.32674 306.32674 67783.392 67783.392 -1178.3452 -1178.3452 Loop time of 90.6942 on 1 procs for 1000 steps with 4000 atoms Performance: 0.953 ns/day, 25.193 hours/ns, 11.026 timesteps/s 60.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 90.295 | 90.295 | 90.295 | 0.0 | 99.56 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.036769 | 0.036769 | 0.036769 | 0.0 | 0.04 Output | 3.42e-05 | 3.42e-05 | 3.42e-05 | 0.0 | 0.00 Modify | 0.32378 | 0.32378 | 0.32378 | 0.0 | 0.36 Other | | 0.03814 | | | 0.04 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 331568.0 ave 331568 max 331568 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 331568 Ave neighs/atom = 82.892000 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 312.769226127933, Press = -1.30867500134998 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.610 | 4.610 | 4.610 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 35000 -13103.936 -13103.936 -13262.279 -13262.279 306.32674 306.32674 67783.392 67783.392 -1178.3452 -1178.3452 36000 -13094.99 -13094.99 -13260.371 -13260.371 319.93954 319.93954 67666.736 67666.736 317.97589 317.97589 Loop time of 88.5193 on 1 procs for 1000 steps with 4000 atoms Performance: 0.976 ns/day, 24.589 hours/ns, 11.297 timesteps/s 62.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 88.215 | 88.215 | 88.215 | 0.0 | 99.66 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.037012 | 0.037012 | 0.037012 | 0.0 | 0.04 Output | 3.44e-05 | 3.44e-05 | 3.44e-05 | 0.0 | 0.00 Modify | 0.22928 | 0.22928 | 0.22928 | 0.0 | 0.26 Other | | 0.03798 | | | 0.04 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 331076.0 ave 331076 max 331076 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 331076 Ave neighs/atom = 82.769000 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 312.792201029841, Press = 0.845950042235317 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.610 | 4.610 | 4.610 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 36000 -13094.99 -13094.99 -13260.371 -13260.371 319.93954 319.93954 67666.736 67666.736 317.97589 317.97589 37000 -13101.394 -13101.394 -13262.215 -13262.215 311.11802 311.11802 67680.074 67680.074 -95.479194 -95.479194 Loop time of 80.7265 on 1 procs for 1000 steps with 4000 atoms Performance: 1.070 ns/day, 22.424 hours/ns, 12.388 timesteps/s 68.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 80.346 | 80.346 | 80.346 | 0.0 | 99.53 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.056662 | 0.056662 | 0.056662 | 0.0 | 0.07 Output | 2.79e-05 | 2.79e-05 | 2.79e-05 | 0.0 | 0.00 Modify | 0.30013 | 0.30013 | 0.30013 | 0.0 | 0.37 Other | | 0.02337 | | | 0.03 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 331348.0 ave 331348 max 331348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 331348 Ave neighs/atom = 82.837000 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 312.829167065578, Press = -0.788420739134179 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.610 | 4.610 | 4.610 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 37000 -13101.394 -13101.394 -13262.215 -13262.215 311.11802 311.11802 67680.074 67680.074 -95.479194 -95.479194 38000 -13093.242 -13093.242 -13257.893 -13257.893 318.52826 318.52826 67758.628 67758.628 -458.05997 -458.05997 Loop time of 82.2282 on 1 procs for 1000 steps with 4000 atoms Performance: 1.051 ns/day, 22.841 hours/ns, 12.161 timesteps/s 67.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 81.895 | 81.895 | 81.895 | 0.0 | 99.59 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.076659 | 0.076659 | 0.076659 | 0.0 | 0.09 Output | 3.39e-05 | 3.39e-05 | 3.39e-05 | 0.0 | 0.00 Modify | 0.21897 | 0.21897 | 0.21897 | 0.0 | 0.27 Other | | 0.038 | | | 0.05 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 331318.0 ave 331318 max 331318 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 331318 Ave neighs/atom = 82.829500 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 312.901267545027, Press = 0.666331682966607 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.610 | 4.610 | 4.610 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 38000 -13093.242 -13093.242 -13257.893 -13257.893 318.52826 318.52826 67758.628 67758.628 -458.05997 -458.05997 39000 -13101.792 -13101.792 -13264.281 -13264.281 314.34591 314.34591 67581.546 67581.546 915.35029 915.35029 Loop time of 87.6076 on 1 procs for 1000 steps with 4000 atoms Performance: 0.986 ns/day, 24.335 hours/ns, 11.415 timesteps/s 63.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 87.235 | 87.235 | 87.235 | 0.0 | 99.58 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.036795 | 0.036795 | 0.036795 | 0.0 | 0.04 Output | 3.5e-05 | 3.5e-05 | 3.5e-05 | 0.0 | 0.00 Modify | 0.31746 | 0.31746 | 0.31746 | 0.0 | 0.36 Other | | 0.01783 | | | 0.02 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 330882.0 ave 330882 max 330882 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 330882 Ave neighs/atom = 82.720500 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 312.919990234429, Press = 0.12765004592901 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.610 | 4.610 | 4.610 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 39000 -13101.792 -13101.792 -13264.281 -13264.281 314.34591 314.34591 67581.546 67581.546 915.35029 915.35029 40000 -13104.455 -13104.455 -13263.529 -13263.529 307.73976 307.73976 67697.934 67697.934 -390.44666 -390.44666 Loop time of 88.1282 on 1 procs for 1000 steps with 4000 atoms Performance: 0.980 ns/day, 24.480 hours/ns, 11.347 timesteps/s 62.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 87.764 | 87.764 | 87.764 | 0.0 | 99.59 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.07674 | 0.07674 | 0.07674 | 0.0 | 0.09 Output | 3.47e-05 | 3.47e-05 | 3.47e-05 | 0.0 | 0.00 Modify | 0.26896 | 0.26896 | 0.26896 | 0.0 | 0.31 Other | | 0.01808 | | | 0.02 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 331708.0 ave 331708 max 331708 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 331708 Ave neighs/atom = 82.927000 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 312.89669643267, Press = -0.224738176517588 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.610 | 4.610 | 4.610 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 40000 -13104.455 -13104.455 -13263.529 -13263.529 307.73976 307.73976 67697.934 67697.934 -390.44666 -390.44666 41000 -13097.096 -13097.096 -13256.384 -13256.384 308.15243 308.15243 67723.306 67723.306 -72.8749 -72.8749 Loop time of 82.5338 on 1 procs for 1000 steps with 4000 atoms Performance: 1.047 ns/day, 22.926 hours/ns, 12.116 timesteps/s 67.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 82.255 | 82.255 | 82.255 | 0.0 | 99.66 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.056674 | 0.056674 | 0.056674 | 0.0 | 0.07 Output | 2.72e-05 | 2.72e-05 | 2.72e-05 | 0.0 | 0.00 Modify | 0.20374 | 0.20374 | 0.20374 | 0.0 | 0.25 Other | | 0.01807 | | | 0.02 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 331348.0 ave 331348 max 331348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 331348 Ave neighs/atom = 82.837000 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 312.862463314136, Press = 0.292901318136978 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.610 | 4.610 | 4.610 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 41000 -13097.096 -13097.096 -13256.384 -13256.384 308.15243 308.15243 67723.306 67723.306 -72.8749 -72.8749 42000 -13100.142 -13100.142 -13262.289 -13262.289 313.68484 313.68484 67666.493 67666.493 150.15024 150.15024 Loop time of 83.2603 on 1 procs for 1000 steps with 4000 atoms Performance: 1.038 ns/day, 23.128 hours/ns, 12.011 timesteps/s 65.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 82.869 | 82.869 | 82.869 | 0.0 | 99.53 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.056754 | 0.056754 | 0.056754 | 0.0 | 0.07 Output | 2.76e-05 | 2.76e-05 | 2.76e-05 | 0.0 | 0.00 Modify | 0.27656 | 0.27656 | 0.27656 | 0.0 | 0.33 Other | | 0.0579 | | | 0.07 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 331126.0 ave 331126 max 331126 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 331126 Ave neighs/atom = 82.781500 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 312.859559902697, Press = 0.465400663615172 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.610 | 4.610 | 4.610 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 42000 -13100.142 -13100.142 -13262.289 -13262.289 313.68484 313.68484 67666.493 67666.493 150.15024 150.15024 43000 -13097.089 -13097.089 -13260.196 -13260.196 315.54092 315.54092 67666.362 67666.362 306.98921 306.98921 Loop time of 81.7523 on 1 procs for 1000 steps with 4000 atoms Performance: 1.057 ns/day, 22.709 hours/ns, 12.232 timesteps/s 67.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 81.479 | 81.479 | 81.479 | 0.0 | 99.67 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.076479 | 0.076479 | 0.076479 | 0.0 | 0.09 Output | 3.49e-05 | 3.49e-05 | 3.49e-05 | 0.0 | 0.00 Modify | 0.17912 | 0.17912 | 0.17912 | 0.0 | 0.22 Other | | 0.01796 | | | 0.02 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 331396.0 ave 331396 max 331396 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 331396 Ave neighs/atom = 82.849000 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 312.86159778446, Press = -1.43107374170196 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.610 | 4.610 | 4.610 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 43000 -13097.089 -13097.089 -13260.196 -13260.196 315.54092 315.54092 67666.362 67666.362 306.98921 306.98921 44000 -13100.96 -13100.96 -13263.245 -13263.245 313.95189 313.95189 67836.33 67836.33 -1859.9607 -1859.9607 Loop time of 86.6109 on 1 procs for 1000 steps with 4000 atoms Performance: 0.998 ns/day, 24.059 hours/ns, 11.546 timesteps/s 63.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 86.297 | 86.297 | 86.297 | 0.0 | 99.64 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.036429 | 0.036429 | 0.036429 | 0.0 | 0.04 Output | 5.36e-05 | 5.36e-05 | 5.36e-05 | 0.0 | 0.00 Modify | 0.2196 | 0.2196 | 0.2196 | 0.0 | 0.25 Other | | 0.05778 | | | 0.07 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 331290.0 ave 331290 max 331290 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 331290 Ave neighs/atom = 82.822500 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 312.849534817908, Press = 0.998524426769154 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.610 | 4.610 | 4.610 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 44000 -13100.96 -13100.96 -13263.245 -13263.245 313.95189 313.95189 67836.33 67836.33 -1859.9607 -1859.9607 45000 -13097.613 -13097.613 -13257.111 -13257.111 308.56108 308.56108 67629.516 67629.516 904.60151 904.60151 Loop time of 82.5566 on 1 procs for 1000 steps with 4000 atoms Performance: 1.047 ns/day, 22.932 hours/ns, 12.113 timesteps/s 66.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 82.283 | 82.283 | 82.283 | 0.0 | 99.67 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.056721 | 0.056721 | 0.056721 | 0.0 | 0.07 Output | 3.48e-05 | 3.48e-05 | 3.48e-05 | 0.0 | 0.00 Modify | 0.17894 | 0.17894 | 0.17894 | 0.0 | 0.22 Other | | 0.03785 | | | 0.05 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 330816.0 ave 330816 max 330816 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 330816 Ave neighs/atom = 82.704000 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 312.860659376302, Press = 0.229669361032534 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.610 | 4.610 | 4.610 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 45000 -13097.613 -13097.613 -13257.111 -13257.111 308.56108 308.56108 67629.516 67629.516 904.60151 904.60151 46000 -13100.215 -13100.215 -13261.706 -13261.706 312.4157 312.4157 67691.813 67691.813 -118.02971 -118.02971 Loop time of 85.1905 on 1 procs for 1000 steps with 4000 atoms Performance: 1.014 ns/day, 23.664 hours/ns, 11.738 timesteps/s 64.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 84.717 | 84.717 | 84.717 | 0.0 | 99.44 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.056318 | 0.056318 | 0.056318 | 0.0 | 0.07 Output | 3.51e-05 | 3.51e-05 | 3.51e-05 | 0.0 | 0.00 Modify | 0.39892 | 0.39892 | 0.39892 | 0.0 | 0.47 Other | | 0.01777 | | | 0.02 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 331404.0 ave 331404 max 331404 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 331404 Ave neighs/atom = 82.851000 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 312.893141408063, Press = -0.592563799881311 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.610 | 4.610 | 4.610 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 46000 -13100.215 -13100.215 -13261.706 -13261.706 312.4157 312.4157 67691.813 67691.813 -118.02971 -118.02971 47000 -13099.777 -13099.777 -13260.268 -13260.268 310.48077 310.48077 67716.574 67716.574 -285.07146 -285.07146 Loop time of 88.4025 on 1 procs for 1000 steps with 4000 atoms Performance: 0.977 ns/day, 24.556 hours/ns, 11.312 timesteps/s 62.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 88.065 | 88.065 | 88.065 | 0.0 | 99.62 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.078922 | 0.078922 | 0.078922 | 0.0 | 0.09 Output | 2.76e-05 | 2.76e-05 | 2.76e-05 | 0.0 | 0.00 Modify | 0.23958 | 0.23958 | 0.23958 | 0.0 | 0.27 Other | | 0.01919 | | | 0.02 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 331246.0 ave 331246 max 331246 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 331246 Ave neighs/atom = 82.811500 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 312.918564697552, Press = 0.641889136461963 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.610 | 4.610 | 4.610 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 47000 -13099.777 -13099.777 -13260.268 -13260.268 310.48077 310.48077 67716.574 67716.574 -285.07146 -285.07146 48000 -13097.673 -13097.673 -13258.131 -13258.131 310.4176 310.4176 67585.17 67585.17 1327.9362 1327.9362 Loop time of 87.2888 on 1 procs for 1000 steps with 4000 atoms Performance: 0.990 ns/day, 24.247 hours/ns, 11.456 timesteps/s 62.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 86.973 | 86.973 | 86.973 | 0.0 | 99.64 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.036482 | 0.036482 | 0.036482 | 0.0 | 0.04 Output | 3.56e-05 | 3.56e-05 | 3.56e-05 | 0.0 | 0.00 Modify | 0.26167 | 0.26167 | 0.26167 | 0.0 | 0.30 Other | | 0.01775 | | | 0.02 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 331186.0 ave 331186 max 331186 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 331186 Ave neighs/atom = 82.796500 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 312.871378327516, Press = 0.060378118655318 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.610 | 4.610 | 4.610 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 48000 -13097.673 -13097.673 -13258.131 -13258.131 310.4176 310.4176 67585.17 67585.17 1327.9362 1327.9362 49000 -13102.5 -13102.5 -13262.167 -13262.167 308.88548 308.88548 67789.65 67789.65 -1243.0829 -1243.0829 Loop time of 84.4344 on 1 procs for 1000 steps with 4000 atoms Performance: 1.023 ns/day, 23.454 hours/ns, 11.844 timesteps/s 65.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 84.171 | 84.171 | 84.171 | 0.0 | 99.69 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.036613 | 0.036613 | 0.036613 | 0.0 | 0.04 Output | 3.5e-05 | 3.5e-05 | 3.5e-05 | 0.0 | 0.00 Modify | 0.20896 | 0.20896 | 0.20896 | 0.0 | 0.25 Other | | 0.01787 | | | 0.02 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 331644.0 ave 331644 max 331644 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 331644 Ave neighs/atom = 82.911000 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 312.868102536644, Press = -0.867832897818999 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.610 | 4.610 | 4.610 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 49000 -13102.5 -13102.5 -13262.167 -13262.167 308.88548 308.88548 67789.65 67789.65 -1243.0829 -1243.0829 50000 -13100.713 -13100.713 -13262.437 -13262.437 312.8662 312.8662 67690.906 67690.906 -190.16517 -190.16517 Loop time of 84.7286 on 1 procs for 1000 steps with 4000 atoms Performance: 1.020 ns/day, 23.536 hours/ns, 11.802 timesteps/s 65.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 84.355 | 84.355 | 84.355 | 0.0 | 99.56 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.036586 | 0.036586 | 0.036586 | 0.0 | 0.04 Output | 3.49e-05 | 3.49e-05 | 3.49e-05 | 0.0 | 0.00 Modify | 0.27883 | 0.27883 | 0.27883 | 0.0 | 0.33 Other | | 0.0578 | | | 0.07 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 331232.0 ave 331232 max 331232 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 331232 Ave neighs/atom = 82.808000 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 312.877972966181, Press = 0.720053345566607 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.610 | 4.610 | 4.610 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 50000 -13100.713 -13100.713 -13262.437 -13262.437 312.8662 312.8662 67690.906 67690.906 -190.16517 -190.16517 51000 -13100.002 -13100.002 -13261.353 -13261.353 312.14362 312.14362 67647.822 67647.822 419.22594 419.22594 Loop time of 82.6765 on 1 procs for 1000 steps with 4000 atoms Performance: 1.045 ns/day, 22.966 hours/ns, 12.095 timesteps/s 66.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 82.369 | 82.369 | 82.369 | 0.0 | 99.63 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.037925 | 0.037925 | 0.037925 | 0.0 | 0.05 Output | 3.51e-05 | 3.51e-05 | 3.51e-05 | 0.0 | 0.00 Modify | 0.23183 | 0.23183 | 0.23183 | 0.0 | 0.28 Other | | 0.03787 | | | 0.05 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 331148.0 ave 331148 max 331148 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 331148 Ave neighs/atom = 82.787000 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 312.866139707732, Press = -0.00657613364243407 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.610 | 4.610 | 4.610 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 51000 -13100.002 -13100.002 -13261.353 -13261.353 312.14362 312.14362 67647.822 67647.822 419.22594 419.22594 52000 -13096.235 -13096.235 -13262.956 -13262.956 322.53387 322.53387 67737.135 67737.135 -594.58023 -594.58023 Loop time of 79.8467 on 1 procs for 1000 steps with 4000 atoms Performance: 1.082 ns/day, 22.180 hours/ns, 12.524 timesteps/s 68.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 79.553 | 79.553 | 79.553 | 0.0 | 99.63 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.036491 | 0.036491 | 0.036491 | 0.0 | 0.05 Output | 4.62e-05 | 4.62e-05 | 4.62e-05 | 0.0 | 0.00 Modify | 0.23942 | 0.23942 | 0.23942 | 0.0 | 0.30 Other | | 0.01797 | | | 0.02 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 331344.0 ave 331344 max 331344 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 331344 Ave neighs/atom = 82.836000 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 312.881602668723, Press = -0.0508512969316096 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.610 | 4.610 | 4.610 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 52000 -13096.235 -13096.235 -13262.956 -13262.956 322.53387 322.53387 67737.135 67737.135 -594.58023 -594.58023 53000 -13098.791 -13098.791 -13259.061 -13259.061 310.05385 310.05385 67692.221 67692.221 66.930251 66.930251 Loop time of 80.5953 on 1 procs for 1000 steps with 4000 atoms Performance: 1.072 ns/day, 22.388 hours/ns, 12.408 timesteps/s 68.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 80.296 | 80.296 | 80.296 | 0.0 | 99.63 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.057065 | 0.057065 | 0.057065 | 0.0 | 0.07 Output | 4.24e-05 | 4.24e-05 | 4.24e-05 | 0.0 | 0.00 Modify | 0.2246 | 0.2246 | 0.2246 | 0.0 | 0.28 Other | | 0.01782 | | | 0.02 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 331170.0 ave 331170 max 331170 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 331170 Ave neighs/atom = 82.792500 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 312.856614151052, Press = -0.0537079952746222 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.610 | 4.610 | 4.610 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 53000 -13098.791 -13098.791 -13259.061 -13259.061 310.05385 310.05385 67692.221 67692.221 66.930251 66.930251 54000 -13098.071 -13098.071 -13260.179 -13260.179 313.60818 313.60818 67692.616 67692.616 -2.8784555 -2.8784555 Loop time of 84.1412 on 1 procs for 1000 steps with 4000 atoms Performance: 1.027 ns/day, 23.373 hours/ns, 11.885 timesteps/s 65.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 83.827 | 83.827 | 83.827 | 0.0 | 99.63 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.036646 | 0.036646 | 0.036646 | 0.0 | 0.04 Output | 3.25e-05 | 3.25e-05 | 3.25e-05 | 0.0 | 0.00 Modify | 0.23983 | 0.23983 | 0.23983 | 0.0 | 0.29 Other | | 0.03796 | | | 0.05 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 331174.0 ave 331174 max 331174 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 331174 Ave neighs/atom = 82.793500 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 312.877650625681, Press = 0.572387773379891 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.610 | 4.610 | 4.610 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 54000 -13098.071 -13098.071 -13260.179 -13260.179 313.60818 313.60818 67692.616 67692.616 -2.8784555 -2.8784555 55000 -13096.461 -13096.461 -13260.636 -13260.636 317.6078 317.6078 67700.818 67700.818 -51.786923 -51.786923 Loop time of 82.1586 on 1 procs for 1000 steps with 4000 atoms Performance: 1.052 ns/day, 22.822 hours/ns, 12.172 timesteps/s 67.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 81.752 | 81.752 | 81.752 | 0.0 | 99.51 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.037223 | 0.037223 | 0.037223 | 0.0 | 0.05 Output | 3.35e-05 | 3.35e-05 | 3.35e-05 | 0.0 | 0.00 Modify | 0.35017 | 0.35017 | 0.35017 | 0.0 | 0.43 Other | | 0.01873 | | | 0.02 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 331288.0 ave 331288 max 331288 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 331288 Ave neighs/atom = 82.822000 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 312.863970971512, Press = -0.345915041831196 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.610 | 4.610 | 4.610 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 55000 -13096.461 -13096.461 -13260.636 -13260.636 317.6078 317.6078 67700.818 67700.818 -51.786923 -51.786923 56000 -13102.588 -13102.588 -13264.603 -13264.603 313.42989 313.42989 67680.732 67680.732 -248.92457 -248.92457 Loop time of 78.0625 on 1 procs for 1000 steps with 4000 atoms Performance: 1.107 ns/day, 21.684 hours/ns, 12.810 timesteps/s 69.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 77.727 | 77.727 | 77.727 | 0.0 | 99.57 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.056503 | 0.056503 | 0.056503 | 0.0 | 0.07 Output | 3.51e-05 | 3.51e-05 | 3.51e-05 | 0.0 | 0.00 Modify | 0.24105 | 0.24105 | 0.24105 | 0.0 | 0.31 Other | | 0.03779 | | | 0.05 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 331246.0 ave 331246 max 331246 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 331246 Ave neighs/atom = 82.811500 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 312.871782277792, Press = 0.356955047259528 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.610 | 4.610 | 4.610 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 56000 -13102.588 -13102.588 -13264.603 -13264.603 313.42989 313.42989 67680.732 67680.732 -248.92457 -248.92457 57000 -13097.176 -13097.176 -13260.454 -13260.454 315.87306 315.87306 67656.256 67656.256 403.10814 403.10814 Loop time of 80.0787 on 1 procs for 1000 steps with 4000 atoms Performance: 1.079 ns/day, 22.244 hours/ns, 12.488 timesteps/s 68.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 79.844 | 79.844 | 79.844 | 0.0 | 99.71 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.037004 | 0.037004 | 0.037004 | 0.0 | 0.05 Output | 3.47e-05 | 3.47e-05 | 3.47e-05 | 0.0 | 0.00 Modify | 0.17935 | 0.17935 | 0.17935 | 0.0 | 0.22 Other | | 0.0181 | | | 0.02 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 331260.0 ave 331260 max 331260 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 331260 Ave neighs/atom = 82.815000 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 312.862977069077, Press = -0.225660707891158 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.610 | 4.610 | 4.610 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 57000 -13097.176 -13097.176 -13260.454 -13260.454 315.87306 315.87306 67656.256 67656.256 403.10814 403.10814 58000 -13101.004 -13101.004 -13259.369 -13259.369 306.36887 306.36887 67750.899 67750.899 -601.52936 -601.52936 Loop time of 80.3202 on 1 procs for 1000 steps with 4000 atoms Performance: 1.076 ns/day, 22.311 hours/ns, 12.450 timesteps/s 68.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 79.97 | 79.97 | 79.97 | 0.0 | 99.56 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.056774 | 0.056774 | 0.056774 | 0.0 | 0.07 Output | 3.47e-05 | 3.47e-05 | 3.47e-05 | 0.0 | 0.00 Modify | 0.27526 | 0.27526 | 0.27526 | 0.0 | 0.34 Other | | 0.0179 | | | 0.02 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 331310.0 ave 331310 max 331310 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 331310 Ave neighs/atom = 82.827500 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 312.836352964534, Press = 0.301363133151944 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.610 | 4.610 | 4.610 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 58000 -13101.004 -13101.004 -13259.369 -13259.369 306.36887 306.36887 67750.899 67750.899 -601.52936 -601.52936 59000 -13100.106 -13100.106 -13262.926 -13262.926 314.98813 314.98813 67576.858 67576.858 1031.6168 1031.6168 Loop time of 80.2779 on 1 procs for 1000 steps with 4000 atoms Performance: 1.076 ns/day, 22.299 hours/ns, 12.457 timesteps/s 68.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 79.876 | 79.876 | 79.876 | 0.0 | 99.50 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.07696 | 0.07696 | 0.07696 | 0.0 | 0.10 Output | 3.47e-05 | 3.47e-05 | 3.47e-05 | 0.0 | 0.00 Modify | 0.30731 | 0.30731 | 0.30731 | 0.0 | 0.38 Other | | 0.01791 | | | 0.02 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 331202.0 ave 331202 max 331202 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 331202 Ave neighs/atom = 82.800500 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 312.840757913, Press = -0.0589308913240133 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.610 | 4.610 | 4.610 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 59000 -13100.106 -13100.106 -13262.926 -13262.926 314.98813 314.98813 67576.858 67576.858 1031.6168 1031.6168 60000 -13100.883 -13100.883 -13261.775 -13261.775 311.25632 311.25632 67803.591 67803.591 -1380.3195 -1380.3195 Loop time of 77.9033 on 1 procs for 1000 steps with 4000 atoms Performance: 1.109 ns/day, 21.640 hours/ns, 12.836 timesteps/s 70.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 77.619 | 77.619 | 77.619 | 0.0 | 99.64 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.036632 | 0.036632 | 0.036632 | 0.0 | 0.05 Output | 3.35e-05 | 3.35e-05 | 3.35e-05 | 0.0 | 0.00 Modify | 0.22983 | 0.22983 | 0.22983 | 0.0 | 0.30 Other | | 0.01774 | | | 0.02 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 331580.0 ave 331580 max 331580 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 331580 Ave neighs/atom = 82.895000 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 312.808698157189, Press = -0.337892416378016 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.610 | 4.610 | 4.610 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 60000 -13100.883 -13100.883 -13261.775 -13261.775 311.25632 311.25632 67803.591 67803.591 -1380.3195 -1380.3195 61000 -13095.151 -13095.151 -13259.368 -13259.368 317.68762 317.68762 67692.92 67692.92 78.19722 78.19722 Loop time of 81.0159 on 1 procs for 1000 steps with 4000 atoms Performance: 1.066 ns/day, 22.504 hours/ns, 12.343 timesteps/s 67.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 80.702 | 80.702 | 80.702 | 0.0 | 99.61 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.056536 | 0.056536 | 0.056536 | 0.0 | 0.07 Output | 2.76e-05 | 2.76e-05 | 2.76e-05 | 0.0 | 0.00 Modify | 0.23964 | 0.23964 | 0.23964 | 0.0 | 0.30 Other | | 0.01791 | | | 0.02 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 330894.0 ave 330894 max 330894 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 330894 Ave neighs/atom = 82.723500 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 312.819427335486, Press = 0.350189000821109 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.610 | 4.610 | 4.610 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 61000 -13095.151 -13095.151 -13259.368 -13259.368 317.68762 317.68762 67692.92 67692.92 78.19722 78.19722 62000 -13099.904 -13099.904 -13261.624 -13261.624 312.85792 312.85792 67653.7 67653.7 267.2542 267.2542 Loop time of 79.9792 on 1 procs for 1000 steps with 4000 atoms Performance: 1.080 ns/day, 22.216 hours/ns, 12.503 timesteps/s 68.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 79.705 | 79.705 | 79.705 | 0.0 | 99.66 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.03669 | 0.03669 | 0.03669 | 0.0 | 0.05 Output | 3.41e-05 | 3.41e-05 | 3.41e-05 | 0.0 | 0.00 Modify | 0.21881 | 0.21881 | 0.21881 | 0.0 | 0.27 Other | | 0.01822 | | | 0.02 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 331318.0 ave 331318 max 331318 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 331318 Ave neighs/atom = 82.829500 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 312.826824794634, Press = -0.0806736294037207 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.610 | 4.610 | 4.610 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 62000 -13099.904 -13099.904 -13261.624 -13261.624 312.85792 312.85792 67653.7 67653.7 267.2542 267.2542 63000 -13097.004 -13097.004 -13259.829 -13259.829 314.99502 314.99502 67760.868 67760.868 -706.15984 -706.15984 Loop time of 81.9868 on 1 procs for 1000 steps with 4000 atoms Performance: 1.054 ns/day, 22.774 hours/ns, 12.197 timesteps/s 67.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 81.669 | 81.669 | 81.669 | 0.0 | 99.61 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.076566 | 0.076566 | 0.076566 | 0.0 | 0.09 Output | 3.07e-05 | 3.07e-05 | 3.07e-05 | 0.0 | 0.00 Modify | 0.22278 | 0.22278 | 0.22278 | 0.0 | 0.27 Other | | 0.01807 | | | 0.02 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 331314.0 ave 331314 max 331314 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 331314 Ave neighs/atom = 82.828500 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 312.832656472967, Press = 0.107666788649627 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.610 | 4.610 | 4.610 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 63000 -13097.004 -13097.004 -13259.829 -13259.829 314.99502 314.99502 67760.868 67760.868 -706.15984 -706.15984 64000 -13096.101 -13096.101 -13260.777 -13260.777 318.57728 318.57728 67679.593 67679.593 125.62682 125.62682 Loop time of 78.9333 on 1 procs for 1000 steps with 4000 atoms Performance: 1.095 ns/day, 21.926 hours/ns, 12.669 timesteps/s 69.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 78.588 | 78.588 | 78.588 | 0.0 | 99.56 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.056688 | 0.056688 | 0.056688 | 0.0 | 0.07 Output | 3.55e-05 | 3.55e-05 | 3.55e-05 | 0.0 | 0.00 Modify | 0.25028 | 0.25028 | 0.25028 | 0.0 | 0.32 Other | | 0.03787 | | | 0.05 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 330984.0 ave 330984 max 330984 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 330984 Ave neighs/atom = 82.746000 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 312.852968168735, Press = 0.156144014074611 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.610 | 4.610 | 4.610 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 64000 -13096.101 -13096.101 -13260.777 -13260.777 318.57728 318.57728 67679.593 67679.593 125.62682 125.62682 65000 -13094.167 -13094.167 -13259.599 -13259.599 320.03892 320.03892 67684.912 67684.912 218.10329 218.10329 Loop time of 74.4982 on 1 procs for 1000 steps with 4000 atoms Performance: 1.160 ns/day, 20.694 hours/ns, 13.423 timesteps/s 73.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 74.187 | 74.187 | 74.187 | 0.0 | 99.58 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.073507 | 0.073507 | 0.073507 | 0.0 | 0.10 Output | 2.78e-05 | 2.78e-05 | 2.78e-05 | 0.0 | 0.00 Modify | 0.21996 | 0.21996 | 0.21996 | 0.0 | 0.30 Other | | 0.01804 | | | 0.02 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 331230.0 ave 331230 max 331230 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 331230 Ave neighs/atom = 82.807500 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 312.853566267633, Press = -0.679356640916007 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.610 | 4.610 | 4.610 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 65000 -13094.167 -13094.167 -13259.599 -13259.599 320.03892 320.03892 67684.912 67684.912 218.10329 218.10329 66000 -13102.073 -13102.073 -13261.125 -13261.125 307.69663 307.69663 67791.74 67791.74 -1206.0535 -1206.0535 Loop time of 78.7604 on 1 procs for 1000 steps with 4000 atoms Performance: 1.097 ns/day, 21.878 hours/ns, 12.697 timesteps/s 69.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 78.445 | 78.445 | 78.445 | 0.0 | 99.60 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.036569 | 0.036569 | 0.036569 | 0.0 | 0.05 Output | 3.35e-05 | 3.35e-05 | 3.35e-05 | 0.0 | 0.00 Modify | 0.26049 | 0.26049 | 0.26049 | 0.0 | 0.33 Other | | 0.01791 | | | 0.02 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 331300.0 ave 331300 max 331300 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 331300 Ave neighs/atom = 82.825000 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 312.866674963543, Press = 0.414790732707595 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.610 | 4.610 | 4.610 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 66000 -13102.073 -13102.073 -13261.125 -13261.125 307.69663 307.69663 67791.74 67791.74 -1206.0535 -1206.0535 67000 -13098.823 -13098.823 -13261.143 -13261.143 314.01968 314.01968 67613.261 67613.261 827.44301 827.44301 Loop time of 81.7627 on 1 procs for 1000 steps with 4000 atoms Performance: 1.057 ns/day, 22.712 hours/ns, 12.231 timesteps/s 67.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 81.489 | 81.489 | 81.489 | 0.0 | 99.66 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.056351 | 0.056351 | 0.056351 | 0.0 | 0.07 Output | 3.44e-05 | 3.44e-05 | 3.44e-05 | 0.0 | 0.00 Modify | 0.17938 | 0.17938 | 0.17938 | 0.0 | 0.22 Other | | 0.03828 | | | 0.05 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 331092.0 ave 331092 max 331092 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 331092 Ave neighs/atom = 82.773000 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 312.873883023478, Press = 0.2030919973383 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.610 | 4.610 | 4.610 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 67000 -13098.823 -13098.823 -13261.143 -13261.143 314.01968 314.01968 67613.261 67613.261 827.44301 827.44301 68000 -13098.175 -13098.175 -13259.92 -13259.92 312.9063 312.9063 67714.344 67714.344 -187.78731 -187.78731 Loop time of 77.4233 on 1 procs for 1000 steps with 4000 atoms Performance: 1.116 ns/day, 21.506 hours/ns, 12.916 timesteps/s 71.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 77.135 | 77.135 | 77.135 | 0.0 | 99.63 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.036733 | 0.036733 | 0.036733 | 0.0 | 0.05 Output | 3.47e-05 | 3.47e-05 | 3.47e-05 | 0.0 | 0.00 Modify | 0.23341 | 0.23341 | 0.23341 | 0.0 | 0.30 Other | | 0.01784 | | | 0.02 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 331524.0 ave 331524 max 331524 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 331524 Ave neighs/atom = 82.881000 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 312.845746153113, Press = -0.323793419362166 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.610 | 4.610 | 4.610 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 68000 -13098.175 -13098.175 -13259.92 -13259.92 312.9063 312.9063 67714.344 67714.344 -187.78731 -187.78731 69000 -13101.164 -13101.164 -13261.446 -13261.446 310.07583 310.07583 67684.823 67684.823 -28.839397 -28.839397 Loop time of 78.5774 on 1 procs for 1000 steps with 4000 atoms Performance: 1.100 ns/day, 21.827 hours/ns, 12.726 timesteps/s 70.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 78.228 | 78.228 | 78.228 | 0.0 | 99.56 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.07746 | 0.07746 | 0.07746 | 0.0 | 0.10 Output | 3.44e-05 | 3.44e-05 | 3.44e-05 | 0.0 | 0.00 Modify | 0.21289 | 0.21289 | 0.21289 | 0.0 | 0.27 Other | | 0.05849 | | | 0.07 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 331278.0 ave 331278 max 331278 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 331278 Ave neighs/atom = 82.819500 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 312.841823662646, Press = 0.0352944766035955 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.610 | 4.610 | 4.610 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 69000 -13101.164 -13101.164 -13261.446 -13261.446 310.07583 310.07583 67684.823 67684.823 -28.839397 -28.839397 70000 -13095.344 -13095.344 -13259.216 -13259.216 317.02092 317.02092 67718.69 67718.69 -171.02253 -171.02253 Loop time of 78.7175 on 1 procs for 1000 steps with 4000 atoms Performance: 1.098 ns/day, 21.866 hours/ns, 12.704 timesteps/s 70.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 78.341 | 78.341 | 78.341 | 0.0 | 99.52 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.097279 | 0.097279 | 0.097279 | 0.0 | 0.12 Output | 3.41e-05 | 3.41e-05 | 3.41e-05 | 0.0 | 0.00 Modify | 0.24086 | 0.24086 | 0.24086 | 0.0 | 0.31 Other | | 0.03823 | | | 0.05 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 331228.0 ave 331228 max 331228 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 331228 Ave neighs/atom = 82.807000 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 312.852032573126, Press = -0.070070544038794 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.610 | 4.610 | 4.610 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 70000 -13095.344 -13095.344 -13259.216 -13259.216 317.02092 317.02092 67718.69 67718.69 -171.02253 -171.02253 71000 -13100.44 -13100.44 -13262.936 -13262.936 314.35829 314.35829 67688.334 67688.334 -163.01305 -163.01305 Loop time of 80.6219 on 1 procs for 1000 steps with 4000 atoms Performance: 1.072 ns/day, 22.395 hours/ns, 12.404 timesteps/s 68.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 80.312 | 80.312 | 80.312 | 0.0 | 99.62 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.03663 | 0.03663 | 0.03663 | 0.0 | 0.05 Output | 3.37e-05 | 3.37e-05 | 3.37e-05 | 0.0 | 0.00 Modify | 0.23534 | 0.23534 | 0.23534 | 0.0 | 0.29 Other | | 0.03774 | | | 0.05 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 331062.0 ave 331062 max 331062 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 331062 Ave neighs/atom = 82.765500 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 312.842762014479, Press = 0.0912970246995295 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.610 | 4.610 | 4.610 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 71000 -13100.44 -13100.44 -13262.936 -13262.936 314.35829 314.35829 67688.334 67688.334 -163.01305 -163.01305 72000 -13094.267 -13094.267 -13258.1 -13258.1 316.94443 316.94443 67710.39 67710.39 -7.7708094 -7.7708094 Loop time of 79.7171 on 1 procs for 1000 steps with 4000 atoms Performance: 1.084 ns/day, 22.144 hours/ns, 12.544 timesteps/s 68.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 79.444 | 79.444 | 79.444 | 0.0 | 99.66 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.036607 | 0.036607 | 0.036607 | 0.0 | 0.05 Output | 3.41e-05 | 3.41e-05 | 3.41e-05 | 0.0 | 0.00 Modify | 0.21909 | 0.21909 | 0.21909 | 0.0 | 0.27 Other | | 0.01768 | | | 0.02 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 331376.0 ave 331376 max 331376 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 331376 Ave neighs/atom = 82.844000 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 312.834316392051, Press = -0.461152674025729 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.610 | 4.610 | 4.610 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 72000 -13094.267 -13094.267 -13258.1 -13258.1 316.94443 316.94443 67710.39 67710.39 -7.7708094 -7.7708094 73000 -13104.851 -13104.851 -13262.739 -13262.739 305.44437 305.44437 67756.692 67756.692 -941.04557 -941.04557 Loop time of 80.5587 on 1 procs for 1000 steps with 4000 atoms Performance: 1.073 ns/day, 22.377 hours/ns, 12.413 timesteps/s 68.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 80.278 | 80.278 | 80.278 | 0.0 | 99.65 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.058621 | 0.058621 | 0.058621 | 0.0 | 0.07 Output | 2.75e-05 | 2.75e-05 | 2.75e-05 | 0.0 | 0.00 Modify | 0.20409 | 0.20409 | 0.20409 | 0.0 | 0.25 Other | | 0.01815 | | | 0.02 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 331166.0 ave 331166 max 331166 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 331166 Ave neighs/atom = 82.791500 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 312.825368142284, Press = 0.152348257200269 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.610 | 4.610 | 4.610 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 73000 -13104.851 -13104.851 -13262.739 -13262.739 305.44437 305.44437 67756.692 67756.692 -941.04557 -941.04557 74000 -13095.573 -13095.573 -13261.558 -13261.558 321.11062 321.11062 67621.019 67621.019 730.89707 730.89707 Loop time of 78.8796 on 1 procs for 1000 steps with 4000 atoms Performance: 1.095 ns/day, 21.911 hours/ns, 12.678 timesteps/s 69.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 78.544 | 78.544 | 78.544 | 0.0 | 99.57 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.056544 | 0.056544 | 0.056544 | 0.0 | 0.07 Output | 2.74e-05 | 2.74e-05 | 2.74e-05 | 0.0 | 0.00 Modify | 0.22066 | 0.22066 | 0.22066 | 0.0 | 0.28 Other | | 0.05817 | | | 0.07 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 331064.0 ave 331064 max 331064 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 331064 Ave neighs/atom = 82.766000 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 312.815670507486, Press = 0.425747617950505 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.610 | 4.610 | 4.610 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 74000 -13095.573 -13095.573 -13261.558 -13261.558 321.11062 321.11062 67621.019 67621.019 730.89707 730.89707 75000 -13093.957 -13093.957 -13257.988 -13257.988 317.33016 317.33016 67700.293 67700.293 194.14852 194.14852 Loop time of 80.1043 on 1 procs for 1000 steps with 4000 atoms Performance: 1.079 ns/day, 22.251 hours/ns, 12.484 timesteps/s 68.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 79.786 | 79.786 | 79.786 | 0.0 | 99.60 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.060721 | 0.060721 | 0.060721 | 0.0 | 0.08 Output | 4.19e-05 | 4.19e-05 | 4.19e-05 | 0.0 | 0.00 Modify | 0.2396 | 0.2396 | 0.2396 | 0.0 | 0.30 Other | | 0.01792 | | | 0.02 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 331456.0 ave 331456 max 331456 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 331456 Ave neighs/atom = 82.864000 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 312.81685678718, Press = -0.507222068542021 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.610 | 4.610 | 4.610 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 75000 -13093.957 -13093.957 -13257.988 -13257.988 317.33016 317.33016 67700.293 67700.293 194.14852 194.14852 76000 -13098.959 -13098.959 -13261.691 -13261.691 314.81486 314.81486 67716.403 67716.403 -373.25166 -373.25166 Loop time of 81.7933 on 1 procs for 1000 steps with 4000 atoms Performance: 1.056 ns/day, 22.720 hours/ns, 12.226 timesteps/s 66.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 81.478 | 81.478 | 81.478 | 0.0 | 99.61 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.067069 | 0.067069 | 0.067069 | 0.0 | 0.08 Output | 3.48e-05 | 3.48e-05 | 3.48e-05 | 0.0 | 0.00 Modify | 0.23 | 0.23 | 0.23 | 0.0 | 0.28 Other | | 0.01796 | | | 0.02 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 331120.0 ave 331120 max 331120 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 331120 Ave neighs/atom = 82.780000 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 312.853404158604, Press = 0.091053214418965 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.610 | 4.610 | 4.610 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 76000 -13098.959 -13098.959 -13261.691 -13261.691 314.81486 314.81486 67716.403 67716.403 -373.25166 -373.25166 77000 -13093.795 -13093.795 -13258.383 -13258.383 318.40556 318.40556 67695.873 67695.873 156.68062 156.68062 Loop time of 80.5638 on 1 procs for 1000 steps with 4000 atoms Performance: 1.072 ns/day, 22.379 hours/ns, 12.413 timesteps/s 68.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 80.169 | 80.169 | 80.169 | 0.0 | 99.51 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.096562 | 0.096562 | 0.096562 | 0.0 | 0.12 Output | 3.45e-05 | 3.45e-05 | 3.45e-05 | 0.0 | 0.00 Modify | 0.26022 | 0.26022 | 0.26022 | 0.0 | 0.32 Other | | 0.0379 | | | 0.05 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 331152.0 ave 331152 max 331152 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 331152 Ave neighs/atom = 82.788000 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 312.866984772334, Press = 0.313296679263107 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.610 | 4.610 | 4.610 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 77000 -13093.795 -13093.795 -13258.383 -13258.383 318.40556 318.40556 67695.873 67695.873 156.68062 156.68062 78000 -13101.105 -13101.105 -13260.861 -13260.861 309.05826 309.05826 67592.06 67592.06 1058.2796 1058.2796 Loop time of 80.6863 on 1 procs for 1000 steps with 4000 atoms Performance: 1.071 ns/day, 22.413 hours/ns, 12.394 timesteps/s 67.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 80.471 | 80.471 | 80.471 | 0.0 | 99.73 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.036895 | 0.036895 | 0.036895 | 0.0 | 0.05 Output | 3.52e-05 | 3.52e-05 | 3.52e-05 | 0.0 | 0.00 Modify | 0.16055 | 0.16055 | 0.16055 | 0.0 | 0.20 Other | | 0.0179 | | | 0.02 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 331072.0 ave 331072 max 331072 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 331072 Ave neighs/atom = 82.768000 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 312.896739416935, Press = 0.0387658016387942 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.610 | 4.610 | 4.610 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 78000 -13101.105 -13101.105 -13260.861 -13260.861 309.05826 309.05826 67592.06 67592.06 1058.2796 1058.2796 79000 -13097.828 -13097.828 -13259.698 -13259.698 313.14891 313.14891 67781.253 67781.253 -934.50271 -934.50271 Loop time of 78.7887 on 1 procs for 1000 steps with 4000 atoms Performance: 1.097 ns/day, 21.886 hours/ns, 12.692 timesteps/s 69.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 78.576 | 78.576 | 78.576 | 0.0 | 99.73 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.036408 | 0.036408 | 0.036408 | 0.0 | 0.05 Output | 3.48e-05 | 3.48e-05 | 3.48e-05 | 0.0 | 0.00 Modify | 0.15893 | 0.15893 | 0.15893 | 0.0 | 0.20 Other | | 0.01768 | | | 0.02 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 331572.0 ave 331572 max 331572 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 331572 Ave neighs/atom = 82.893000 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 312.896860533571, Press = -0.622854182962518 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.610 | 4.610 | 4.610 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 79000 -13097.828 -13097.828 -13259.698 -13259.698 313.14891 313.14891 67781.253 67781.253 -934.50271 -934.50271 80000 -13098.714 -13098.714 -13259.846 -13259.846 311.72132 311.72132 67727.887 67727.887 -374.06919 -374.06919 Loop time of 81.5598 on 1 procs for 1000 steps with 4000 atoms Performance: 1.059 ns/day, 22.656 hours/ns, 12.261 timesteps/s 67.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 81.285 | 81.285 | 81.285 | 0.0 | 99.66 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.036634 | 0.036634 | 0.036634 | 0.0 | 0.04 Output | 3.38e-05 | 3.38e-05 | 3.38e-05 | 0.0 | 0.00 Modify | 0.19971 | 0.19971 | 0.19971 | 0.0 | 0.24 Other | | 0.03808 | | | 0.05 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 331000.0 ave 331000 max 331000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 331000 Ave neighs/atom = 82.750000 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 312.91569581714, Press = 0.730083454227343 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.610 | 4.610 | 4.610 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 80000 -13098.714 -13098.714 -13259.846 -13259.846 311.72132 311.72132 67727.887 67727.887 -374.06919 -374.06919 81000 -13101.471 -13101.471 -13261.799 -13261.799 310.16552 310.16552 67597.292 67597.292 862.6301 862.6301 Loop time of 78.2468 on 1 procs for 1000 steps with 4000 atoms Performance: 1.104 ns/day, 21.735 hours/ns, 12.780 timesteps/s 70.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 78.014 | 78.014 | 78.014 | 0.0 | 99.70 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.036426 | 0.036426 | 0.036426 | 0.0 | 0.05 Output | 3.37e-05 | 3.37e-05 | 3.37e-05 | 0.0 | 0.00 Modify | 0.17868 | 0.17868 | 0.17868 | 0.0 | 0.23 Other | | 0.0178 | | | 0.02 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 331052.0 ave 331052 max 331052 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 331052 Ave neighs/atom = 82.763000 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 312.936824030872, Press = -0.101972870657889 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.610 | 4.610 | 4.610 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 81000 -13101.471 -13101.471 -13261.799 -13261.799 310.16552 310.16552 67597.292 67597.292 862.6301 862.6301 82000 -13096.488 -13096.488 -13256.048 -13256.048 308.68025 308.68025 67716.835 67716.835 49.92249 49.92249 Loop time of 79.1266 on 1 procs for 1000 steps with 4000 atoms Performance: 1.092 ns/day, 21.980 hours/ns, 12.638 timesteps/s 69.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 78.853 | 78.853 | 78.853 | 0.0 | 99.65 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.037257 | 0.037257 | 0.037257 | 0.0 | 0.05 Output | 3.48e-05 | 3.48e-05 | 3.48e-05 | 0.0 | 0.00 Modify | 0.21831 | 0.21831 | 0.21831 | 0.0 | 0.28 Other | | 0.0184 | | | 0.02 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 331544.0 ave 331544 max 331544 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 331544 Ave neighs/atom = 82.886000 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 312.937800456612, Press = -0.263182404040174 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.610 | 4.610 | 4.610 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 82000 -13096.488 -13096.488 -13256.048 -13256.048 308.68025 308.68025 67716.835 67716.835 49.92249 49.92249 83000 -13094.842 -13094.842 -13258.934 -13258.934 317.44752 317.44752 67679.548 67679.548 307.4652 307.4652 Loop time of 80.3322 on 1 procs for 1000 steps with 4000 atoms Performance: 1.076 ns/day, 22.314 hours/ns, 12.448 timesteps/s 68.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 79.977 | 79.977 | 79.977 | 0.0 | 99.56 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.037331 | 0.037331 | 0.037331 | 0.0 | 0.05 Output | 5.44e-05 | 5.44e-05 | 5.44e-05 | 0.0 | 0.00 Modify | 0.27934 | 0.27934 | 0.27934 | 0.0 | 0.35 Other | | 0.03814 | | | 0.05 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 331078.0 ave 331078 max 331078 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 331078 Ave neighs/atom = 82.769500 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 312.943270439785, Press = 0.326187596517638 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.610 | 4.610 | 4.610 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 83000 -13094.842 -13094.842 -13258.934 -13258.934 317.44752 317.44752 67679.548 67679.548 307.4652 307.4652 84000 -13098.584 -13098.584 -13261.771 -13261.771 315.69572 315.69572 67674.858 67674.858 102.62505 102.62505 Loop time of 78.2906 on 1 procs for 1000 steps with 4000 atoms Performance: 1.104 ns/day, 21.747 hours/ns, 12.773 timesteps/s 70.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 78.026 | 78.026 | 78.026 | 0.0 | 99.66 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.036907 | 0.036907 | 0.036907 | 0.0 | 0.05 Output | 3.24e-05 | 3.24e-05 | 3.24e-05 | 0.0 | 0.00 Modify | 0.20956 | 0.20956 | 0.20956 | 0.0 | 0.27 Other | | 0.01804 | | | 0.02 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 331328.0 ave 331328 max 331328 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 331328 Ave neighs/atom = 82.832000 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 312.973930386381, Press = -0.228120390726279 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.610 | 4.610 | 4.610 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 84000 -13098.584 -13098.584 -13261.771 -13261.771 315.69572 315.69572 67674.858 67674.858 102.62505 102.62505 85000 -13098.547 -13098.547 -13258.67 -13258.67 309.76972 309.76972 67771.066 67771.066 -738.91647 -738.91647 Loop time of 80.6382 on 1 procs for 1000 steps with 4000 atoms Performance: 1.071 ns/day, 22.399 hours/ns, 12.401 timesteps/s 68.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 80.339 | 80.339 | 80.339 | 0.0 | 99.63 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.081221 | 0.081221 | 0.081221 | 0.0 | 0.10 Output | 3.25e-05 | 3.25e-05 | 3.25e-05 | 0.0 | 0.00 Modify | 0.18011 | 0.18011 | 0.18011 | 0.0 | 0.22 Other | | 0.03796 | | | 0.05 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 331194.0 ave 331194 max 331194 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 331194 Ave neighs/atom = 82.798500 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" jump SELF break # Write final averaged volume to file if temperature and volume have converged; otherwise wirte a # flag to indicate non-convergence. variable myStep equal step if "${myStep} < 2000000" then "print '${V}' file output/vol_T313.15.out" else "print 'not_converged' file output/vol_T313.15.out" print '${V}' file output/vol_T313.15.out 67689.8332317775 print "LAMMPS calculation completed" LAMMPS calculation completed quit 0