# Variables that can be adjusted by kim-lammps-preprocessor to switch unit sets for # Simulator Models variable _u_distance equal 1.0 variable _u_energy equal 1.0 variable _u_mass equal 1.0 variable _u_time equal 1.0 variable _u_pressure equal 1.0 variable _u_temperature equal 1.0 # This line may be swapped out by kim-lammps-preprocessor if running against a Simulator # Model whose atom_style is not 'atomic' atom_style atomic # periodic boundary conditions along all three dimensions boundary p p p # Set neighbor skin variable neigh_skin equal 2.0*${_u_distance} variable neigh_skin equal 2.0*1 neighbor ${neigh_skin} bin neighbor 2 bin # create a supercell with cubic lattice (fcc, bcc, sc, or diamond) # using 10*10*10 conventional (orthogonal) unit cells variable latticeconst_converted equal 4.0469995588064185*${_u_distance} variable latticeconst_converted equal 4.0469995588064185*1 lattice fcc ${latticeconst_converted} lattice fcc 4.04699955880642 Lattice spacing in x,y,z = 4.047 4.047 4.047 region simbox block 0 10 0 10 0 10 units lattice create_box 1 simbox Created orthogonal box = (0 0 0) to (40.47 40.47 40.47) 1 by 1 by 1 MPI processor grid create_atoms 1 box Created 4000 atoms create_atoms CPU = 0.000503063 secs variable mass_converted equal 26.981538*${_u_mass} variable mass_converted equal 26.981538*1 # specify which KIM Model to use pair_style meam/c pair_coeff * * ./SM_871795249052_000-files/b'library.NAlTi' N Al Ti ./SM_871795249052_000-files/b'meam.NAlTi' Al 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 2 neighbor lists, perpetual/occasional/extra = 2 0 0 (1) pair meam/c, perpetual attributes: full, newton on pair build: full/bin/atomonly stencil: full/bin/3d bin: standard (2) pair meam/c, perpetual, half/full from (1) attributes: half, newton on pair build: halffull/newton stencil: none bin: none Per MPI rank memory allocation (min/avg/max) = 15.38 | 15.38 | 15.38 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 122.142 on 1 procs for 1000 steps with 4000 atoms Performance: 0.707 ns/day, 33.928 hours/ns, 8.187 timesteps/s 42.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 121.7 | 121.7 | 121.7 | 0.0 | 99.64 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.097414 | 0.097414 | 0.097414 | 0.0 | 0.08 Output | 3.5048e-05 | 3.5048e-05 | 3.5048e-05 | 0.0 | 0.00 Modify | 0.32609 | 0.32609 | 0.32609 | 0.0 | 0.27 Other | | 0.01986 | | | 0.02 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 172000 ave 172000 max 172000 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 344000 ave 344000 max 344000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 344000 Ave neighs/atom = 86 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 0, Press = 0 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 15.38 | 15.38 | 15.38 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 1000 -13087.959 -13087.959 -13245.878 -13245.878 305.50586 305.50586 67765.293 67765.293 343.22234 343.22234 2000 -13103.279 -13103.279 -13261.627 -13261.627 306.3354 306.3354 67662.461 67662.461 167.30064 167.30064 Loop time of 115.29 on 1 procs for 1000 steps with 4000 atoms Performance: 0.749 ns/day, 32.025 hours/ns, 8.674 timesteps/s 43.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 114.76 | 114.76 | 114.76 | 0.0 | 99.54 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.077978 | 0.077978 | 0.077978 | 0.0 | 0.07 Output | 4.4823e-05 | 4.4823e-05 | 4.4823e-05 | 0.0 | 0.00 Modify | 0.40944 | 0.40944 | 0.40944 | 0.0 | 0.36 Other | | 0.03961 | | | 0.03 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 165439 ave 165439 max 165439 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 330878 ave 330878 max 330878 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 330878 Ave neighs/atom = 82.7195 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 0, Press = 0 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 15.38 | 15.38 | 15.38 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 2000 -13103.279 -13103.279 -13261.627 -13261.627 306.3354 306.3354 67662.461 67662.461 167.30064 167.30064 3000 -13096.848 -13096.848 -13260.162 -13260.162 315.94374 315.94374 67695.921 67695.921 19.599855 19.599855 Loop time of 116.187 on 1 procs for 1000 steps with 4000 atoms Performance: 0.744 ns/day, 32.274 hours/ns, 8.607 timesteps/s 43.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 115.56 | 115.56 | 115.56 | 0.0 | 99.46 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.15782 | 0.15782 | 0.15782 | 0.0 | 0.14 Output | 5.8889e-05 | 5.8889e-05 | 5.8889e-05 | 0.0 | 0.00 Modify | 0.4062 | 0.4062 | 0.4062 | 0.0 | 0.35 Other | | 0.05979 | | | 0.05 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 165676 ave 165676 max 165676 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 331352 ave 331352 max 331352 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 331352 Ave neighs/atom = 82.838 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 0, Press = 0 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 15.38 | 15.38 | 15.38 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 3000 -13096.848 -13096.848 -13260.162 -13260.162 315.94374 315.94374 67695.921 67695.921 19.599855 19.599855 4000 -13096.71 -13096.71 -13258.431 -13258.431 312.86193 312.86193 67712.541 67712.541 -60.136282 -60.136282 Loop time of 113.679 on 1 procs for 1000 steps with 4000 atoms Performance: 0.760 ns/day, 31.578 hours/ns, 8.797 timesteps/s 44.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 113.29 | 113.29 | 113.29 | 0.0 | 99.66 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.057819 | 0.057819 | 0.057819 | 0.0 | 0.05 Output | 3.9101e-05 | 3.9101e-05 | 3.9101e-05 | 0.0 | 0.00 Modify | 0.29373 | 0.29373 | 0.29373 | 0.0 | 0.26 Other | | 0.03948 | | | 0.03 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 165630 ave 165630 max 165630 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 331260 ave 331260 max 331260 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 331260 Ave neighs/atom = 82.815 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 0, Press = 0 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 15.38 | 15.38 | 15.38 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 4000 -13096.71 -13096.71 -13258.431 -13258.431 312.86193 312.86193 67712.541 67712.541 -60.136282 -60.136282 5000 -13100.728 -13100.728 -13262.064 -13262.064 312.11648 312.11648 67632.318 67632.318 557.8753 557.8753 Loop time of 111.979 on 1 procs for 1000 steps with 4000 atoms Performance: 0.772 ns/day, 31.105 hours/ns, 8.930 timesteps/s 44.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 111.34 | 111.34 | 111.34 | 0.0 | 99.43 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.079369 | 0.079369 | 0.079369 | 0.0 | 0.07 Output | 2.5988e-05 | 2.5988e-05 | 2.5988e-05 | 0.0 | 0.00 Modify | 0.51629 | 0.51629 | 0.51629 | 0.0 | 0.46 Other | | 0.03993 | | | 0.04 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 165584 ave 165584 max 165584 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 331168 ave 331168 max 331168 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 331168 Ave neighs/atom = 82.792 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 312.457649912242, Press = -39.1557586386749 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 15.38 | 15.38 | 15.38 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 5000 -13100.728 -13100.728 -13262.064 -13262.064 312.11648 312.11648 67632.318 67632.318 557.8753 557.8753 6000 -13096.134 -13096.134 -13258.362 -13258.362 313.84116 313.84116 67809.06 67809.06 -1105.7131 -1105.7131 Loop time of 104.506 on 1 procs for 1000 steps with 4000 atoms Performance: 0.827 ns/day, 29.030 hours/ns, 9.569 timesteps/s 48.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 103.96 | 103.96 | 103.96 | 0.0 | 99.48 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.12807 | 0.12807 | 0.12807 | 0.0 | 0.12 Output | 2.6941e-05 | 2.6941e-05 | 2.6941e-05 | 0.0 | 0.00 Modify | 0.36036 | 0.36036 | 0.36036 | 0.0 | 0.34 Other | | 0.05976 | | | 0.06 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 165813 ave 165813 max 165813 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 331626 ave 331626 max 331626 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 331626 Ave neighs/atom = 82.9065 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 312.531778633456, Press = 3.3903199340255 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 15.38 | 15.38 | 15.38 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 6000 -13096.134 -13096.134 -13258.362 -13258.362 313.84116 313.84116 67809.06 67809.06 -1105.7131 -1105.7131 7000 -13100.458 -13100.458 -13262.8 -13262.8 314.06178 314.06178 67584.236 67584.236 1009.9421 1009.9421 Loop time of 128.581 on 1 procs for 1000 steps with 4000 atoms Performance: 0.672 ns/day, 35.717 hours/ns, 7.777 timesteps/s 39.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 128.12 | 128.12 | 128.12 | 0.0 | 99.64 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.11824 | 0.11824 | 0.11824 | 0.0 | 0.09 Output | 2.6941e-05 | 2.6941e-05 | 2.6941e-05 | 0.0 | 0.00 Modify | 0.30119 | 0.30119 | 0.30119 | 0.0 | 0.23 Other | | 0.03974 | | | 0.03 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 165446 ave 165446 max 165446 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 330892 ave 330892 max 330892 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 330892 Ave neighs/atom = 82.723 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 313.147236024721, Press = 22.7851154024463 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 15.38 | 15.38 | 15.38 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 7000 -13100.458 -13100.458 -13262.8 -13262.8 314.06178 314.06178 67584.236 67584.236 1009.9421 1009.9421 8000 -13097.029 -13097.029 -13260.309 -13260.309 315.87557 315.87557 67702.868 67702.868 -100.58287 -100.58287 Loop time of 137.124 on 1 procs for 1000 steps with 4000 atoms Performance: 0.630 ns/day, 38.090 hours/ns, 7.293 timesteps/s 36.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 136.44 | 136.44 | 136.44 | 0.0 | 99.50 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.11817 | 0.11817 | 0.11817 | 0.0 | 0.09 Output | 2.6226e-05 | 2.6226e-05 | 2.6226e-05 | 0.0 | 0.00 Modify | 0.50304 | 0.50304 | 0.50304 | 0.0 | 0.37 Other | | 0.05978 | | | 0.04 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 165768 ave 165768 max 165768 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 331536 ave 331536 max 331536 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 331536 Ave neighs/atom = 82.884 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 312.936098045036, Press = -9.60272104425909 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 15.38 | 15.38 | 15.38 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 8000 -13097.029 -13097.029 -13260.309 -13260.309 315.87557 315.87557 67702.868 67702.868 -100.58287 -100.58287 9000 -13102.025 -13102.025 -13262.112 -13262.112 309.69858 309.69858 67732.171 67732.171 -616.52257 -616.52257 Loop time of 138.66 on 1 procs for 1000 steps with 4000 atoms Performance: 0.623 ns/day, 38.517 hours/ns, 7.212 timesteps/s 36.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 138.08 | 138.08 | 138.08 | 0.0 | 99.58 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.098508 | 0.098508 | 0.098508 | 0.0 | 0.07 Output | 2.5988e-05 | 2.5988e-05 | 2.5988e-05 | 0.0 | 0.00 Modify | 0.3611 | 0.3611 | 0.3611 | 0.0 | 0.26 Other | | 0.1199 | | | 0.09 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 165620 ave 165620 max 165620 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 331240 ave 331240 max 331240 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 331240 Ave neighs/atom = 82.81 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 312.612433589824, Press = 2.56762865147597 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 15.38 | 15.38 | 15.38 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 9000 -13102.025 -13102.025 -13262.112 -13262.112 309.69858 309.69858 67732.171 67732.171 -616.52257 -616.52257 10000 -13097.366 -13097.366 -13261.546 -13261.546 317.61836 317.61836 67640.359 67640.359 499.40266 499.40266 Loop time of 135.933 on 1 procs for 1000 steps with 4000 atoms Performance: 0.636 ns/day, 37.759 hours/ns, 7.357 timesteps/s 37.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 135.4 | 135.4 | 135.4 | 0.0 | 99.61 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.098165 | 0.098165 | 0.098165 | 0.0 | 0.07 Output | 3.4094e-05 | 3.4094e-05 | 3.4094e-05 | 0.0 | 0.00 Modify | 0.37042 | 0.37042 | 0.37042 | 0.0 | 0.27 Other | | 0.06004 | | | 0.04 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 165579 ave 165579 max 165579 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 331158 ave 331158 max 331158 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 331158 Ave neighs/atom = 82.7895 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 312.492643392136, Press = 1.15648503394603 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 15.38 | 15.38 | 15.38 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 10000 -13097.366 -13097.366 -13261.546 -13261.546 317.61836 317.61836 67640.359 67640.359 499.40266 499.40266 11000 -13101.947 -13101.947 -13259.95 -13259.95 305.66781 305.66781 67723.145 67723.145 -367.40928 -367.40928 Loop time of 134.785 on 1 procs for 1000 steps with 4000 atoms Performance: 0.641 ns/day, 37.440 hours/ns, 7.419 timesteps/s 37.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 134.19 | 134.19 | 134.19 | 0.0 | 99.56 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.098031 | 0.098031 | 0.098031 | 0.0 | 0.07 Output | 2.5988e-05 | 2.5988e-05 | 2.5988e-05 | 0.0 | 0.00 Modify | 0.4404 | 0.4404 | 0.4404 | 0.0 | 0.33 Other | | 0.05976 | | | 0.04 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 165761 ave 165761 max 165761 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 331522 ave 331522 max 331522 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 331522 Ave neighs/atom = 82.8805 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 312.409627401765, Press = -1.7401596918092 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 15.38 | 15.38 | 15.38 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 11000 -13101.947 -13101.947 -13259.95 -13259.95 305.66781 305.66781 67723.145 67723.145 -367.40928 -367.40928 12000 -13098.037 -13098.037 -13262.365 -13262.365 317.90466 317.90466 67709.537 67709.537 -296.96606 -296.96606 Loop time of 143.887 on 1 procs for 1000 steps with 4000 atoms Performance: 0.600 ns/day, 39.969 hours/ns, 6.950 timesteps/s 35.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 143.15 | 143.15 | 143.15 | 0.0 | 99.49 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.1389 | 0.1389 | 0.1389 | 0.0 | 0.10 Output | 3.314e-05 | 3.314e-05 | 3.314e-05 | 0.0 | 0.00 Modify | 0.47271 | 0.47271 | 0.47271 | 0.0 | 0.33 Other | | 0.1204 | | | 0.08 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 165580 ave 165580 max 165580 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 331160 ave 331160 max 331160 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 331160 Ave neighs/atom = 82.79 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 312.4752750761, Press = 2.73738839177221 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 15.38 | 15.38 | 15.38 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 12000 -13098.037 -13098.037 -13262.365 -13262.365 317.90466 317.90466 67709.537 67709.537 -296.96606 -296.96606 13000 -13107.782 -13107.782 -13269.734 -13269.734 313.30811 313.30811 67600.785 67600.785 278.85242 278.85242 Loop time of 149.434 on 1 procs for 1000 steps with 4000 atoms Performance: 0.578 ns/day, 41.509 hours/ns, 6.692 timesteps/s 33.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 148.83 | 148.83 | 148.83 | 0.0 | 99.60 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.078502 | 0.078502 | 0.078502 | 0.0 | 0.05 Output | 2.5988e-05 | 2.5988e-05 | 2.5988e-05 | 0.0 | 0.00 Modify | 0.46133 | 0.46133 | 0.46133 | 0.0 | 0.31 Other | | 0.05979 | | | 0.04 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 165637 ave 165637 max 165637 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 331274 ave 331274 max 331274 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 331274 Ave neighs/atom = 82.8185 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 312.286870227328, Press = -3.00264484531776 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 15.38 | 15.38 | 15.38 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 13000 -13107.782 -13107.782 -13269.734 -13269.734 313.30811 313.30811 67600.785 67600.785 278.85242 278.85242 14000 -13094.958 -13094.958 -13257.624 -13257.624 314.68862 314.68862 67830.404 67830.404 -1279.9666 -1279.9666 Loop time of 141.657 on 1 procs for 1000 steps with 4000 atoms Performance: 0.610 ns/day, 39.349 hours/ns, 7.059 timesteps/s 35.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 141.07 | 141.07 | 141.07 | 0.0 | 99.58 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.17863 | 0.17863 | 0.17863 | 0.0 | 0.13 Output | 3.314e-05 | 3.314e-05 | 3.314e-05 | 0.0 | 0.00 Modify | 0.39159 | 0.39159 | 0.39159 | 0.0 | 0.28 Other | | 0.01995 | | | 0.01 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 165828 ave 165828 max 165828 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 331656 ave 331656 max 331656 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 331656 Ave neighs/atom = 82.914 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 312.209602445991, Press = 0.643545973647446 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 15.38 | 15.38 | 15.38 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 14000 -13094.958 -13094.958 -13257.624 -13257.624 314.68862 314.68862 67830.404 67830.404 -1279.9666 -1279.9666 15000 -13100.09 -13100.09 -13262.266 -13262.266 313.7419 313.7419 67600.455 67600.455 868.01745 868.01745 Loop time of 142.73 on 1 procs for 1000 steps with 4000 atoms Performance: 0.605 ns/day, 39.647 hours/ns, 7.006 timesteps/s 35.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 142.16 | 142.16 | 142.16 | 0.0 | 99.60 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.1297 | 0.1297 | 0.1297 | 0.0 | 0.09 Output | 2.5988e-05 | 2.5988e-05 | 2.5988e-05 | 0.0 | 0.00 Modify | 0.36178 | 0.36178 | 0.36178 | 0.0 | 0.25 Other | | 0.08008 | | | 0.06 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 165446 ave 165446 max 165446 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 330892 ave 330892 max 330892 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 330892 Ave neighs/atom = 82.723 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 312.321244557761, Press = 3.97837572023158 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 15.38 | 15.38 | 15.38 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 15000 -13100.09 -13100.09 -13262.266 -13262.266 313.7419 313.7419 67600.455 67600.455 868.01745 868.01745 16000 -13101.538 -13101.538 -13263.024 -13263.024 312.40646 312.40646 67669.065 67669.065 -3.9215512 -3.9215512 Loop time of 141.991 on 1 procs for 1000 steps with 4000 atoms Performance: 0.608 ns/day, 39.442 hours/ns, 7.043 timesteps/s 35.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 141.15 | 141.15 | 141.15 | 0.0 | 99.41 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.079063 | 0.079063 | 0.079063 | 0.0 | 0.06 Output | 3.4094e-05 | 3.4094e-05 | 3.4094e-05 | 0.0 | 0.00 Modify | 0.64328 | 0.64328 | 0.64328 | 0.0 | 0.45 Other | | 0.1204 | | | 0.08 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 165657 ave 165657 max 165657 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 331314 ave 331314 max 331314 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 331314 Ave neighs/atom = 82.8285 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 312.316514141209, Press = -3.22474134397679 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 15.38 | 15.38 | 15.38 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 16000 -13101.538 -13101.538 -13263.024 -13263.024 312.40646 312.40646 67669.065 67669.065 -3.9215512 -3.9215512 17000 -13098.264 -13098.264 -13258.043 -13258.043 309.10201 309.10201 67756.153 67756.153 -557.86294 -557.86294 Loop time of 140.814 on 1 procs for 1000 steps with 4000 atoms Performance: 0.614 ns/day, 39.115 hours/ns, 7.102 timesteps/s 35.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 140.16 | 140.16 | 140.16 | 0.0 | 99.53 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.078434 | 0.078434 | 0.078434 | 0.0 | 0.06 Output | 3.3855e-05 | 3.3855e-05 | 3.3855e-05 | 0.0 | 0.00 Modify | 0.49696 | 0.49696 | 0.49696 | 0.0 | 0.35 Other | | 0.07992 | | | 0.06 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 165602 ave 165602 max 165602 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 331204 ave 331204 max 331204 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 331204 Ave neighs/atom = 82.801 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 312.192619108397, Press = 1.12270267782565 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 15.38 | 15.38 | 15.38 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 17000 -13098.264 -13098.264 -13258.043 -13258.043 309.10201 309.10201 67756.153 67756.153 -557.86294 -557.86294 18000 -13100.657 -13100.657 -13262.362 -13262.362 312.82895 312.82895 67580.225 67580.225 1050.0224 1050.0224 Loop time of 135.308 on 1 procs for 1000 steps with 4000 atoms Performance: 0.639 ns/day, 37.586 hours/ns, 7.391 timesteps/s 37.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 134.69 | 134.69 | 134.69 | 0.0 | 99.54 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.1387 | 0.1387 | 0.1387 | 0.0 | 0.10 Output | 3.2902e-05 | 3.2902e-05 | 3.2902e-05 | 0.0 | 0.00 Modify | 0.44127 | 0.44127 | 0.44127 | 0.0 | 0.33 Other | | 0.04028 | | | 0.03 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 165543 ave 165543 max 165543 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 331086 ave 331086 max 331086 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 331086 Ave neighs/atom = 82.7715 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 312.256997079931, Press = 1.45006622850758 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 15.38 | 15.38 | 15.38 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 18000 -13100.657 -13100.657 -13262.362 -13262.362 312.82895 312.82895 67580.225 67580.225 1050.0224 1050.0224 19000 -13091.508 -13091.508 -13254.987 -13254.987 316.26185 316.26185 67751.126 67751.126 -213.17943 -213.17943 Loop time of 137.448 on 1 procs for 1000 steps with 4000 atoms Performance: 0.629 ns/day, 38.180 hours/ns, 7.275 timesteps/s 36.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 136.89 | 136.89 | 136.89 | 0.0 | 99.59 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.14868 | 0.14868 | 0.14868 | 0.0 | 0.11 Output | 3.314e-05 | 3.314e-05 | 3.314e-05 | 0.0 | 0.00 Modify | 0.36161 | 0.36161 | 0.36161 | 0.0 | 0.26 Other | | 0.04989 | | | 0.04 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 165766 ave 165766 max 165766 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 331532 ave 331532 max 331532 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 331532 Ave neighs/atom = 82.883 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 312.437702582182, Press = -1.93099357932034 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 15.38 | 15.38 | 15.38 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 19000 -13091.508 -13091.508 -13254.987 -13254.987 316.26185 316.26185 67751.126 67751.126 -213.17943 -213.17943 20000 -13102.523 -13102.523 -13263.239 -13263.239 310.91497 310.91497 67687.649 67687.649 -207.74791 -207.74791 Loop time of 136.948 on 1 procs for 1000 steps with 4000 atoms Performance: 0.631 ns/day, 38.041 hours/ns, 7.302 timesteps/s 36.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 136.33 | 136.33 | 136.33 | 0.0 | 99.55 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.10885 | 0.10885 | 0.10885 | 0.0 | 0.08 Output | 3.3855e-05 | 3.3855e-05 | 3.3855e-05 | 0.0 | 0.00 Modify | 0.43442 | 0.43442 | 0.43442 | 0.0 | 0.32 Other | | 0.07918 | | | 0.06 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 165509 ave 165509 max 165509 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 331018 ave 331018 max 331018 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 331018 Ave neighs/atom = 82.7545 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 312.50888095982, Press = 0.928750293561727 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 15.38 | 15.38 | 15.38 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 20000 -13102.523 -13102.523 -13263.239 -13263.239 310.91497 310.91497 67687.649 67687.649 -207.74791 -207.74791 21000 -13099.268 -13099.268 -13261.923 -13261.923 314.66678 314.66678 67641.389 67641.389 435.83065 435.83065 Loop time of 135.941 on 1 procs for 1000 steps with 4000 atoms Performance: 0.636 ns/day, 37.761 hours/ns, 7.356 timesteps/s 37.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 135.4 | 135.4 | 135.4 | 0.0 | 99.61 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.058632 | 0.058632 | 0.058632 | 0.0 | 0.04 Output | 3.2902e-05 | 3.2902e-05 | 3.2902e-05 | 0.0 | 0.00 Modify | 0.4378 | 0.4378 | 0.4378 | 0.0 | 0.32 Other | | 0.03992 | | | 0.03 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 165683 ave 165683 max 165683 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 331366 ave 331366 max 331366 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 331366 Ave neighs/atom = 82.8415 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 312.572241493255, Press = 0.507989225338191 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 15.38 | 15.38 | 15.38 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 21000 -13099.268 -13099.268 -13261.923 -13261.923 314.66678 314.66678 67641.389 67641.389 435.83065 435.83065 22000 -13098.086 -13098.086 -13260.45 -13260.45 314.10424 314.10424 67710.681 67710.681 -207.78295 -207.78295 Loop time of 130.231 on 1 procs for 1000 steps with 4000 atoms Performance: 0.663 ns/day, 36.175 hours/ns, 7.679 timesteps/s 38.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 129.73 | 129.73 | 129.73 | 0.0 | 99.61 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.078727 | 0.078727 | 0.078727 | 0.0 | 0.06 Output | 3.1948e-05 | 3.1948e-05 | 3.1948e-05 | 0.0 | 0.00 Modify | 0.36442 | 0.36442 | 0.36442 | 0.0 | 0.28 Other | | 0.06015 | | | 0.05 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 165702 ave 165702 max 165702 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 331404 ave 331404 max 331404 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 331404 Ave neighs/atom = 82.851 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 312.492299836162, Press = -1.53808308413979 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 15.38 | 15.38 | 15.38 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 22000 -13098.086 -13098.086 -13260.45 -13260.45 314.10424 314.10424 67710.681 67710.681 -207.78295 -207.78295 23000 -13103.563 -13103.563 -13262.109 -13262.109 306.71889 306.71889 67695.937 67695.937 -246.71003 -246.71003 Loop time of 128.539 on 1 procs for 1000 steps with 4000 atoms Performance: 0.672 ns/day, 35.705 hours/ns, 7.780 timesteps/s 39.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 127.99 | 127.99 | 127.99 | 0.0 | 99.57 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.11836 | 0.11836 | 0.11836 | 0.0 | 0.09 Output | 3.4094e-05 | 3.4094e-05 | 3.4094e-05 | 0.0 | 0.00 Modify | 0.38954 | 0.38954 | 0.38954 | 0.0 | 0.30 Other | | 0.03982 | | | 0.03 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 165583 ave 165583 max 165583 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 331166 ave 331166 max 331166 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 331166 Ave neighs/atom = 82.7915 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 312.477265379146, Press = 2.34162166575344 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 15.38 | 15.38 | 15.38 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 23000 -13103.563 -13103.563 -13262.109 -13262.109 306.71889 306.71889 67695.937 67695.937 -246.71003 -246.71003 24000 -13096.596 -13096.596 -13259.544 -13259.544 315.23375 315.23375 67595.233 67595.233 1167.2092 1167.2092 Loop time of 126.949 on 1 procs for 1000 steps with 4000 atoms Performance: 0.681 ns/day, 35.264 hours/ns, 7.877 timesteps/s 39.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 126.51 | 126.51 | 126.51 | 0.0 | 99.65 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.078581 | 0.078581 | 0.078581 | 0.0 | 0.06 Output | 2.6941e-05 | 2.6941e-05 | 2.6941e-05 | 0.0 | 0.00 Modify | 0.32174 | 0.32174 | 0.32174 | 0.0 | 0.25 Other | | 0.0399 | | | 0.03 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 165660 ave 165660 max 165660 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 331320 ave 331320 max 331320 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 331320 Ave neighs/atom = 82.83 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 312.412591984953, Press = -0.86661506924006 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 15.38 | 15.38 | 15.38 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 24000 -13096.596 -13096.596 -13259.544 -13259.544 315.23375 315.23375 67595.233 67595.233 1167.2092 1167.2092 25000 -13097.514 -13097.514 -13259.618 -13259.618 313.60132 313.60132 67762.488 67762.488 -679.56013 -679.56013 Loop time of 124.339 on 1 procs for 1000 steps with 4000 atoms Performance: 0.695 ns/day, 34.539 hours/ns, 8.043 timesteps/s 40.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 123.71 | 123.71 | 123.71 | 0.0 | 99.49 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.10868 | 0.10868 | 0.10868 | 0.0 | 0.09 Output | 3.1948e-05 | 3.1948e-05 | 3.1948e-05 | 0.0 | 0.00 Modify | 0.463 | 0.463 | 0.463 | 0.0 | 0.37 Other | | 0.05994 | | | 0.05 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 165761 ave 165761 max 165761 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 331522 ave 331522 max 331522 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 331522 Ave neighs/atom = 82.8805 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 312.483430777233, Press = -0.40933512381202 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 15.38 | 15.38 | 15.38 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 25000 -13097.514 -13097.514 -13259.618 -13259.618 313.60132 313.60132 67762.488 67762.488 -679.56013 -679.56013 26000 -13093.833 -13093.833 -13258.998 -13258.998 319.5226 319.5226 67718.162 67718.162 -123.56133 -123.56133 Loop time of 127.813 on 1 procs for 1000 steps with 4000 atoms Performance: 0.676 ns/day, 35.504 hours/ns, 7.824 timesteps/s 39.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 127.23 | 127.23 | 127.23 | 0.0 | 99.55 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.11876 | 0.11876 | 0.11876 | 0.0 | 0.09 Output | 3.4809e-05 | 3.4809e-05 | 3.4809e-05 | 0.0 | 0.00 Modify | 0.42249 | 0.42249 | 0.42249 | 0.0 | 0.33 Other | | 0.04014 | | | 0.03 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 165523 ave 165523 max 165523 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 331046 ave 331046 max 331046 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 331046 Ave neighs/atom = 82.7615 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 312.491491982802, Press = 0.158885009772994 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 15.38 | 15.38 | 15.38 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 26000 -13093.833 -13093.833 -13258.998 -13258.998 319.5226 319.5226 67718.162 67718.162 -123.56133 -123.56133 27000 -13101.038 -13101.038 -13264.299 -13264.299 315.83931 315.83931 67665.766 67665.766 -21.520449 -21.520449 Loop time of 124.845 on 1 procs for 1000 steps with 4000 atoms Performance: 0.692 ns/day, 34.679 hours/ns, 8.010 timesteps/s 40.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 124.18 | 124.18 | 124.18 | 0.0 | 99.47 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.15374 | 0.15374 | 0.15374 | 0.0 | 0.12 Output | 3.5048e-05 | 3.5048e-05 | 3.5048e-05 | 0.0 | 0.00 Modify | 0.4892 | 0.4892 | 0.4892 | 0.0 | 0.39 Other | | 0.02012 | | | 0.02 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 165657 ave 165657 max 165657 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 331314 ave 331314 max 331314 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 331314 Ave neighs/atom = 82.8285 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 312.600467396993, Press = -0.497936756582598 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 15.38 | 15.38 | 15.38 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 27000 -13101.038 -13101.038 -13264.299 -13264.299 315.83931 315.83931 67665.766 67665.766 -21.520449 -21.520449 28000 -13098.287 -13098.287 -13259.798 -13259.798 312.45403 312.45403 67704.599 67704.599 -84.259867 -84.259867 Loop time of 126.44 on 1 procs for 1000 steps with 4000 atoms Performance: 0.683 ns/day, 35.122 hours/ns, 7.909 timesteps/s 40.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 125.82 | 125.82 | 125.82 | 0.0 | 99.51 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.078786 | 0.078786 | 0.078786 | 0.0 | 0.06 Output | 3.4094e-05 | 3.4094e-05 | 3.4094e-05 | 0.0 | 0.00 Modify | 0.50459 | 0.50459 | 0.50459 | 0.0 | 0.40 Other | | 0.03998 | | | 0.03 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 165738 ave 165738 max 165738 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 331476 ave 331476 max 331476 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 331476 Ave neighs/atom = 82.869 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 312.639129657823, Press = -0.294154915442426 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 15.38 | 15.38 | 15.38 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 28000 -13098.287 -13098.287 -13259.798 -13259.798 312.45403 312.45403 67704.599 67704.599 -84.259867 -84.259867 29000 -13097.757 -13097.757 -13259.548 -13259.548 312.99689 312.99689 67662.396 67662.396 413.90763 413.90763 Loop time of 122.855 on 1 procs for 1000 steps with 4000 atoms Performance: 0.703 ns/day, 34.126 hours/ns, 8.140 timesteps/s 40.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 122.38 | 122.38 | 122.38 | 0.0 | 99.61 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.058031 | 0.058031 | 0.058031 | 0.0 | 0.05 Output | 3.1948e-05 | 3.1948e-05 | 3.1948e-05 | 0.0 | 0.00 Modify | 0.3807 | 0.3807 | 0.3807 | 0.0 | 0.31 Other | | 0.03969 | | | 0.03 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 165596 ave 165596 max 165596 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 331192 ave 331192 max 331192 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 331192 Ave neighs/atom = 82.798 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 312.635131857279, Press = 0.649899941331257 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 15.38 | 15.38 | 15.38 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 29000 -13097.757 -13097.757 -13259.548 -13259.548 312.99689 312.99689 67662.396 67662.396 413.90763 413.90763 30000 -13098.585 -13098.585 -13260.459 -13260.459 313.15649 313.15649 67674.408 67674.408 133.93866 133.93866 Loop time of 115.144 on 1 procs for 1000 steps with 4000 atoms Performance: 0.750 ns/day, 31.985 hours/ns, 8.685 timesteps/s 43.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 114.67 | 114.67 | 114.67 | 0.0 | 99.58 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.058349 | 0.058349 | 0.058349 | 0.0 | 0.05 Output | 3.314e-05 | 3.314e-05 | 3.314e-05 | 0.0 | 0.00 Modify | 0.40106 | 0.40106 | 0.40106 | 0.0 | 0.35 Other | | 0.01984 | | | 0.02 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 165700 ave 165700 max 165700 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 331400 ave 331400 max 331400 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 331400 Ave neighs/atom = 82.85 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 312.624937978105, Press = -1.08083194802819 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 15.38 | 15.38 | 15.38 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 30000 -13098.585 -13098.585 -13260.459 -13260.459 313.15649 313.15649 67674.408 67674.408 133.93866 133.93866 31000 -13098.133 -13098.133 -13258.961 -13258.961 311.13242 311.13242 67812.027 67812.027 -1225.1267 -1225.1267 Loop time of 107.136 on 1 procs for 1000 steps with 4000 atoms Performance: 0.806 ns/day, 29.760 hours/ns, 9.334 timesteps/s 47.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 106.67 | 106.67 | 106.67 | 0.0 | 99.57 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.098554 | 0.098554 | 0.098554 | 0.0 | 0.09 Output | 3.314e-05 | 3.314e-05 | 3.314e-05 | 0.0 | 0.00 Modify | 0.3014 | 0.3014 | 0.3014 | 0.0 | 0.28 Other | | 0.06262 | | | 0.06 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 165642 ave 165642 max 165642 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 331284 ave 331284 max 331284 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 331284 Ave neighs/atom = 82.821 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 312.611168107518, Press = 1.01367373510266 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 15.38 | 15.38 | 15.38 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 31000 -13098.133 -13098.133 -13258.961 -13258.961 311.13242 311.13242 67812.027 67812.027 -1225.1267 -1225.1267 32000 -13102.855 -13102.855 -13262.071 -13262.071 308.01448 308.01448 67550.788 67550.788 1390.5545 1390.5545 Loop time of 112.742 on 1 procs for 1000 steps with 4000 atoms Performance: 0.766 ns/day, 31.317 hours/ns, 8.870 timesteps/s 44.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 112.23 | 112.23 | 112.23 | 0.0 | 99.54 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.11947 | 0.11947 | 0.11947 | 0.0 | 0.11 Output | 2.5034e-05 | 2.5034e-05 | 2.5034e-05 | 0.0 | 0.00 Modify | 0.37489 | 0.37489 | 0.37489 | 0.0 | 0.33 Other | | 0.01969 | | | 0.02 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 165426 ave 165426 max 165426 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 330852 ave 330852 max 330852 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 330852 Ave neighs/atom = 82.713 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 312.569431186922, Press = 0.502137398177023 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 15.38 | 15.38 | 15.38 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 32000 -13102.855 -13102.855 -13262.071 -13262.071 308.01448 308.01448 67550.788 67550.788 1390.5545 1390.5545 33000 -13096.562 -13096.562 -13261.064 -13261.064 318.24084 318.24084 67715.733 67715.733 -310.9607 -310.9607 Loop time of 110.931 on 1 procs for 1000 steps with 4000 atoms Performance: 0.779 ns/day, 30.814 hours/ns, 9.015 timesteps/s 45.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 110.41 | 110.41 | 110.41 | 0.0 | 99.53 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.11842 | 0.11842 | 0.11842 | 0.0 | 0.11 Output | 3.5048e-05 | 3.5048e-05 | 3.5048e-05 | 0.0 | 0.00 Modify | 0.35924 | 0.35924 | 0.35924 | 0.0 | 0.32 Other | | 0.03981 | | | 0.04 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 165861 ave 165861 max 165861 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 331722 ave 331722 max 331722 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 331722 Ave neighs/atom = 82.9305 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 312.534685813956, Press = -0.595232063482329 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 15.38 | 15.38 | 15.38 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 33000 -13096.562 -13096.562 -13261.064 -13261.064 318.24084 318.24084 67715.733 67715.733 -310.9607 -310.9607 34000 -13099.86 -13099.86 -13261.205 -13261.205 312.13393 312.13393 67713.666 67713.666 -357.69914 -357.69914 Loop time of 106.635 on 1 procs for 1000 steps with 4000 atoms Performance: 0.810 ns/day, 29.621 hours/ns, 9.378 timesteps/s 47.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 106.21 | 106.21 | 106.21 | 0.0 | 99.60 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.11851 | 0.11851 | 0.11851 | 0.0 | 0.11 Output | 2.5988e-05 | 2.5988e-05 | 2.5988e-05 | 0.0 | 0.00 Modify | 0.27068 | 0.27068 | 0.27068 | 0.0 | 0.25 Other | | 0.0398 | | | 0.04 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 165680 ave 165680 max 165680 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 331360 ave 331360 max 331360 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 331360 Ave neighs/atom = 82.84 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 312.571651757362, Press = 0.188673686929901 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 15.38 | 15.38 | 15.38 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 34000 -13099.86 -13099.86 -13261.205 -13261.205 312.13393 312.13393 67713.666 67713.666 -357.69914 -357.69914 35000 -13096.993 -13096.993 -13259.358 -13259.358 314.10599 314.10599 67623.776 67623.776 810.30579 810.30579 Loop time of 107.17 on 1 procs for 1000 steps with 4000 atoms Performance: 0.806 ns/day, 29.769 hours/ns, 9.331 timesteps/s 47.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 106.85 | 106.85 | 106.85 | 0.0 | 99.70 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.058773 | 0.058773 | 0.058773 | 0.0 | 0.05 Output | 2.6226e-05 | 2.6226e-05 | 2.6226e-05 | 0.0 | 0.00 Modify | 0.24195 | 0.24195 | 0.24195 | 0.0 | 0.23 Other | | 0.01995 | | | 0.02 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 165585 ave 165585 max 165585 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 331170 ave 331170 max 331170 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 331170 Ave neighs/atom = 82.7925 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 312.649551071654, Press = 0.409717698807842 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 15.38 | 15.38 | 15.38 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 35000 -13096.993 -13096.993 -13259.358 -13259.358 314.10599 314.10599 67623.776 67623.776 810.30579 810.30579 36000 -13095.496 -13095.496 -13257.43 -13257.43 313.27214 313.27214 67764.91 67764.91 -599.63112 -599.63112 Loop time of 102.517 on 1 procs for 1000 steps with 4000 atoms Performance: 0.843 ns/day, 28.477 hours/ns, 9.754 timesteps/s 49.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 102.06 | 102.06 | 102.06 | 0.0 | 99.55 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.098361 | 0.098361 | 0.098361 | 0.0 | 0.10 Output | 3.3855e-05 | 3.3855e-05 | 3.3855e-05 | 0.0 | 0.00 Modify | 0.34071 | 0.34071 | 0.34071 | 0.0 | 0.33 Other | | 0.01985 | | | 0.02 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 165748 ave 165748 max 165748 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 331496 ave 331496 max 331496 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 331496 Ave neighs/atom = 82.874 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 312.672487269857, Press = -0.90845077651853 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 15.38 | 15.38 | 15.38 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 36000 -13095.496 -13095.496 -13257.43 -13257.43 313.27214 313.27214 67764.91 67764.91 -599.63112 -599.63112 37000 -13105.543 -13105.543 -13265.594 -13265.594 309.62896 309.62896 67709.4 67709.4 -634.41168 -634.41168 Loop time of 100.842 on 1 procs for 1000 steps with 4000 atoms Performance: 0.857 ns/day, 28.012 hours/ns, 9.917 timesteps/s 50.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 100.4 | 100.4 | 100.4 | 0.0 | 99.56 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.098863 | 0.098863 | 0.098863 | 0.0 | 0.10 Output | 3.3855e-05 | 3.3855e-05 | 3.3855e-05 | 0.0 | 0.00 Modify | 0.30091 | 0.30091 | 0.30091 | 0.0 | 0.30 Other | | 0.0397 | | | 0.04 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 165551 ave 165551 max 165551 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 331102 ave 331102 max 331102 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 331102 Ave neighs/atom = 82.7755 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 312.668583377215, Press = 0.905077238840069 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 15.38 | 15.38 | 15.38 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 37000 -13105.543 -13105.543 -13265.594 -13265.594 309.62896 309.62896 67709.4 67709.4 -634.41168 -634.41168 38000 -13095.591 -13095.591 -13256.927 -13256.927 312.11519 312.11519 67535.302 67535.302 1986.7804 1986.7804 Loop time of 101.152 on 1 procs for 1000 steps with 4000 atoms Performance: 0.854 ns/day, 28.098 hours/ns, 9.886 timesteps/s 50.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 100.75 | 100.75 | 100.75 | 0.0 | 99.61 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.038245 | 0.038245 | 0.038245 | 0.0 | 0.04 Output | 3.4094e-05 | 3.4094e-05 | 3.4094e-05 | 0.0 | 0.00 Modify | 0.28063 | 0.28063 | 0.28063 | 0.0 | 0.28 Other | | 0.07983 | | | 0.08 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 165679 ave 165679 max 165679 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 331358 ave 331358 max 331358 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 331358 Ave neighs/atom = 82.8395 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 312.623409308354, Press = 0.135730214633833 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 15.38 | 15.38 | 15.38 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 38000 -13095.591 -13095.591 -13256.927 -13256.927 312.11519 312.11519 67535.302 67535.302 1986.7804 1986.7804 39000 -13093.805 -13093.805 -13255.161 -13255.161 312.15485 312.15485 67814.152 67814.152 -921.52266 -921.52266 Loop time of 100.528 on 1 procs for 1000 steps with 4000 atoms Performance: 0.859 ns/day, 27.925 hours/ns, 9.947 timesteps/s 50.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 100.15 | 100.15 | 100.15 | 0.0 | 99.62 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.099051 | 0.099051 | 0.099051 | 0.0 | 0.10 Output | 3.2902e-05 | 3.2902e-05 | 3.2902e-05 | 0.0 | 0.00 Modify | 0.24012 | 0.24012 | 0.24012 | 0.0 | 0.24 Other | | 0.03969 | | | 0.04 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 165859 ave 165859 max 165859 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 331718 ave 331718 max 331718 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 331718 Ave neighs/atom = 82.9295 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 312.658583226331, Press = -0.746175190666506 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 15.38 | 15.38 | 15.38 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 39000 -13093.805 -13093.805 -13255.161 -13255.161 312.15485 312.15485 67814.152 67814.152 -921.52266 -921.52266 40000 -13096.478 -13096.478 -13258.746 -13258.746 313.91773 313.91773 67663.629 67663.629 416.92757 416.92757 Loop time of 113.14 on 1 procs for 1000 steps with 4000 atoms Performance: 0.764 ns/day, 31.428 hours/ns, 8.839 timesteps/s 44.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 112.6 | 112.6 | 112.6 | 0.0 | 99.52 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.098796 | 0.098796 | 0.098796 | 0.0 | 0.09 Output | 3.3855e-05 | 3.3855e-05 | 3.3855e-05 | 0.0 | 0.00 Modify | 0.40547 | 0.40547 | 0.40547 | 0.0 | 0.36 Other | | 0.03986 | | | 0.04 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 165500 ave 165500 max 165500 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 331000 ave 331000 max 331000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 331000 Ave neighs/atom = 82.75 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 312.675221179966, Press = 0.616663644582177 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 15.38 | 15.38 | 15.38 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 40000 -13096.478 -13096.478 -13258.746 -13258.746 313.91773 313.91773 67663.629 67663.629 416.92757 416.92757 41000 -13104.982 -13104.982 -13260.855 -13260.855 301.5457 301.5457 67625.584 67625.584 581.68154 581.68154 Loop time of 123.528 on 1 procs for 1000 steps with 4000 atoms Performance: 0.699 ns/day, 34.313 hours/ns, 8.095 timesteps/s 40.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 123.03 | 123.03 | 123.03 | 0.0 | 99.60 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.057575 | 0.057575 | 0.057575 | 0.0 | 0.05 Output | 3.4809e-05 | 3.4809e-05 | 3.4809e-05 | 0.0 | 0.00 Modify | 0.41821 | 0.41821 | 0.41821 | 0.0 | 0.34 Other | | 0.01938 | | | 0.02 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 165664 ave 165664 max 165664 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 331328 ave 331328 max 331328 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 331328 Ave neighs/atom = 82.832 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 312.664967155272, Press = -0.088620487599392 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 15.38 | 15.38 | 15.38 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 41000 -13104.982 -13104.982 -13260.855 -13260.855 301.5457 301.5457 67625.584 67625.584 581.68154 581.68154 42000 -13097.521 -13097.521 -13256.923 -13256.923 308.37423 308.37423 67739.14 67739.14 -328.08169 -328.08169 Loop time of 136.984 on 1 procs for 1000 steps with 4000 atoms Performance: 0.631 ns/day, 38.051 hours/ns, 7.300 timesteps/s 36.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 136.4 | 136.4 | 136.4 | 0.0 | 99.57 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.098053 | 0.098053 | 0.098053 | 0.0 | 0.07 Output | 3.2187e-05 | 3.2187e-05 | 3.2187e-05 | 0.0 | 0.00 Modify | 0.44996 | 0.44996 | 0.44996 | 0.0 | 0.33 Other | | 0.03942 | | | 0.03 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 165729 ave 165729 max 165729 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 331458 ave 331458 max 331458 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 331458 Ave neighs/atom = 82.8645 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 312.648772268687, Press = -0.396479535896665 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 15.38 | 15.38 | 15.38 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 42000 -13097.521 -13097.521 -13256.923 -13256.923 308.37423 308.37423 67739.14 67739.14 -328.08169 -328.08169 43000 -13100.317 -13100.317 -13260.194 -13260.194 309.29301 309.29301 67673.294 67673.294 176.2445 176.2445 Loop time of 131.748 on 1 procs for 1000 steps with 4000 atoms Performance: 0.656 ns/day, 36.597 hours/ns, 7.590 timesteps/s 38.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 131.24 | 131.24 | 131.24 | 0.0 | 99.61 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.09842 | 0.09842 | 0.09842 | 0.0 | 0.07 Output | 2.6226e-05 | 2.6226e-05 | 2.6226e-05 | 0.0 | 0.00 Modify | 0.38441 | 0.38441 | 0.38441 | 0.0 | 0.29 Other | | 0.02954 | | | 0.02 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 165539 ave 165539 max 165539 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 331078 ave 331078 max 331078 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 331078 Ave neighs/atom = 82.7695 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 312.624875145315, Press = 1.70692094563128 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 15.38 | 15.38 | 15.38 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 43000 -13100.317 -13100.317 -13260.194 -13260.194 309.29301 309.29301 67673.294 67673.294 176.2445 176.2445 44000 -13100.69 -13100.69 -13262.994 -13262.994 313.98956 313.98956 67585.522 67585.522 940.38593 940.38593 Loop time of 132.916 on 1 procs for 1000 steps with 4000 atoms Performance: 0.650 ns/day, 36.921 hours/ns, 7.524 timesteps/s 37.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 132.43 | 132.43 | 132.43 | 0.0 | 99.64 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.14803 | 0.14803 | 0.14803 | 0.0 | 0.11 Output | 3.4094e-05 | 3.4094e-05 | 3.4094e-05 | 0.0 | 0.00 Modify | 0.29913 | 0.29913 | 0.29913 | 0.0 | 0.23 Other | | 0.03716 | | | 0.03 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 165621 ave 165621 max 165621 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 331242 ave 331242 max 331242 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 331242 Ave neighs/atom = 82.8105 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 312.655201673583, Press = -0.92193783374776 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 15.38 | 15.38 | 15.38 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 44000 -13100.69 -13100.69 -13262.994 -13262.994 313.98956 313.98956 67585.522 67585.522 940.38593 940.38593 45000 -13096.608 -13096.608 -13262.489 -13262.489 320.9083 320.9083 67800.031 67800.031 -1277.0855 -1277.0855 Loop time of 127.709 on 1 procs for 1000 steps with 4000 atoms Performance: 0.677 ns/day, 35.475 hours/ns, 7.830 timesteps/s 38.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 127.12 | 127.12 | 127.12 | 0.0 | 99.54 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.098302 | 0.098302 | 0.098302 | 0.0 | 0.08 Output | 3.4094e-05 | 3.4094e-05 | 3.4094e-05 | 0.0 | 0.00 Modify | 0.4498 | 0.4498 | 0.4498 | 0.0 | 0.35 Other | | 0.03963 | | | 0.03 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 165777 ave 165777 max 165777 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 331554 ave 331554 max 331554 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 331554 Ave neighs/atom = 82.8885 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 312.666726750225, Press = 0.0523883622264951 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 15.38 | 15.38 | 15.38 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 45000 -13096.608 -13096.608 -13262.489 -13262.489 320.9083 320.9083 67800.031 67800.031 -1277.0855 -1277.0855 46000 -13102.29 -13102.29 -13261.928 -13261.928 308.83065 308.83065 67628.41 67628.41 539.76006 539.76006 Loop time of 119.314 on 1 procs for 1000 steps with 4000 atoms Performance: 0.724 ns/day, 33.143 hours/ns, 8.381 timesteps/s 41.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 118.78 | 118.78 | 118.78 | 0.0 | 99.55 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.1172 | 0.1172 | 0.1172 | 0.0 | 0.10 Output | 3.1948e-05 | 3.1948e-05 | 3.1948e-05 | 0.0 | 0.00 Modify | 0.37815 | 0.37815 | 0.37815 | 0.0 | 0.32 Other | | 0.03922 | | | 0.03 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 165465 ave 165465 max 165465 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 330930 ave 330930 max 330930 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 330930 Ave neighs/atom = 82.7325 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 312.67776209567, Press = 0.582265283546293 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 15.38 | 15.38 | 15.38 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 46000 -13102.29 -13102.29 -13261.928 -13261.928 308.83065 308.83065 67628.41 67628.41 539.76006 539.76006 47000 -13099.468 -13099.468 -13260.357 -13260.357 311.25103 311.25103 67679.235 67679.235 122.01404 122.01404 Loop time of 114.388 on 1 procs for 1000 steps with 4000 atoms Performance: 0.755 ns/day, 31.774 hours/ns, 8.742 timesteps/s 43.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 113.85 | 113.85 | 113.85 | 0.0 | 99.53 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.11824 | 0.11824 | 0.11824 | 0.0 | 0.10 Output | 3.3855e-05 | 3.3855e-05 | 3.3855e-05 | 0.0 | 0.00 Modify | 0.3992 | 0.3992 | 0.3992 | 0.0 | 0.35 Other | | 0.01939 | | | 0.02 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 165702 ave 165702 max 165702 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 331404 ave 331404 max 331404 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 331404 Ave neighs/atom = 82.851 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 312.679194013928, Press = -0.471027792405293 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 15.38 | 15.38 | 15.38 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 47000 -13099.468 -13099.468 -13260.357 -13260.357 311.25103 311.25103 67679.235 67679.235 122.01404 122.01404 48000 -13099.063 -13099.063 -13259.521 -13259.521 310.4165 310.4165 67785.282 67785.282 -997.84133 -997.84133 Loop time of 115.441 on 1 procs for 1000 steps with 4000 atoms Performance: 0.748 ns/day, 32.067 hours/ns, 8.662 timesteps/s 43.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 114.94 | 114.94 | 114.94 | 0.0 | 99.56 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.077658 | 0.077658 | 0.077658 | 0.0 | 0.07 Output | 3.2187e-05 | 3.2187e-05 | 3.2187e-05 | 0.0 | 0.00 Modify | 0.36884 | 0.36884 | 0.36884 | 0.0 | 0.32 Other | | 0.05935 | | | 0.05 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 165635 ave 165635 max 165635 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 331270 ave 331270 max 331270 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 331270 Ave neighs/atom = 82.8175 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 312.661764520972, Press = 0.142732034011152 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 15.38 | 15.38 | 15.38 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 48000 -13099.063 -13099.063 -13259.521 -13259.521 310.4165 310.4165 67785.282 67785.282 -997.84133 -997.84133 49000 -13098.486 -13098.486 -13261.317 -13261.317 315.0087 315.0087 67539.124 67539.124 1624.8723 1624.8723 Loop time of 112.718 on 1 procs for 1000 steps with 4000 atoms Performance: 0.767 ns/day, 31.311 hours/ns, 8.872 timesteps/s 43.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 112.12 | 112.12 | 112.12 | 0.0 | 99.47 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.077723 | 0.077723 | 0.077723 | 0.0 | 0.07 Output | 3.5048e-05 | 3.5048e-05 | 3.5048e-05 | 0.0 | 0.00 Modify | 0.47566 | 0.47566 | 0.47566 | 0.0 | 0.42 Other | | 0.03949 | | | 0.04 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 165495 ave 165495 max 165495 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 330990 ave 330990 max 330990 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 330990 Ave neighs/atom = 82.7475 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 312.660209856336, Press = 0.92945947089781 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 15.38 | 15.38 | 15.38 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 49000 -13098.486 -13098.486 -13261.317 -13261.317 315.0087 315.0087 67539.124 67539.124 1624.8723 1624.8723 50000 -13102.557 -13102.557 -13264.035 -13264.035 312.38979 312.38979 67711.839 67711.839 -521.00231 -521.00231 Loop time of 112.482 on 1 procs for 1000 steps with 4000 atoms Performance: 0.768 ns/day, 31.245 hours/ns, 8.890 timesteps/s 44.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 111.98 | 111.98 | 111.98 | 0.0 | 99.55 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.087867 | 0.087867 | 0.087867 | 0.0 | 0.08 Output | 3.1948e-05 | 3.1948e-05 | 3.1948e-05 | 0.0 | 0.00 Modify | 0.37995 | 0.37995 | 0.37995 | 0.0 | 0.34 Other | | 0.0393 | | | 0.03 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 165830 ave 165830 max 165830 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 331660 ave 331660 max 331660 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 331660 Ave neighs/atom = 82.915 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 312.63572246568, Press = -0.618442939849251 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 15.38 | 15.38 | 15.38 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 50000 -13102.557 -13102.557 -13264.035 -13264.035 312.38979 312.38979 67711.839 67711.839 -521.00231 -521.00231 51000 -13095.969 -13095.969 -13260.595 -13260.595 318.4811 318.4811 67718.965 67718.965 -244.16161 -244.16161 Loop time of 106.317 on 1 procs for 1000 steps with 4000 atoms Performance: 0.813 ns/day, 29.533 hours/ns, 9.406 timesteps/s 46.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 105.9 | 105.9 | 105.9 | 0.0 | 99.61 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.057543 | 0.057543 | 0.057543 | 0.0 | 0.05 Output | 3.3855e-05 | 3.3855e-05 | 3.3855e-05 | 0.0 | 0.00 Modify | 0.34096 | 0.34096 | 0.34096 | 0.0 | 0.32 Other | | 0.01926 | | | 0.02 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 165516 ave 165516 max 165516 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 331032 ave 331032 max 331032 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 331032 Ave neighs/atom = 82.758 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 312.675419959518, Press = 0.66686776136252 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 15.38 | 15.38 | 15.38 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 51000 -13095.969 -13095.969 -13260.595 -13260.595 318.4811 318.4811 67718.965 67718.965 -244.16161 -244.16161 52000 -13098.214 -13098.214 -13261.161 -13261.161 315.23237 315.23237 67599.109 67599.109 1005.8517 1005.8517 Loop time of 89.2942 on 1 procs for 1000 steps with 4000 atoms Performance: 0.968 ns/day, 24.804 hours/ns, 11.199 timesteps/s 55.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 88.847 | 88.847 | 88.847 | 0.0 | 99.50 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.13013 | 0.13013 | 0.13013 | 0.0 | 0.15 Output | 3.4094e-05 | 3.4094e-05 | 3.4094e-05 | 0.0 | 0.00 Modify | 0.29803 | 0.29803 | 0.29803 | 0.0 | 0.33 Other | | 0.01916 | | | 0.02 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 165530 ave 165530 max 165530 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 331060 ave 331060 max 331060 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 331060 Ave neighs/atom = 82.765 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 312.697341173305, Press = -0.202115727949502 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 15.38 | 15.38 | 15.38 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 52000 -13098.214 -13098.214 -13261.161 -13261.161 315.23237 315.23237 67599.109 67599.109 1005.8517 1005.8517 53000 -13104.729 -13104.729 -13262.968 -13262.968 306.12457 306.12457 67707.509 67707.509 -458.59712 -458.59712 Loop time of 101.553 on 1 procs for 1000 steps with 4000 atoms Performance: 0.851 ns/day, 28.209 hours/ns, 9.847 timesteps/s 49.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 101.06 | 101.06 | 101.06 | 0.0 | 99.51 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.078086 | 0.078086 | 0.078086 | 0.0 | 0.08 Output | 3.2902e-05 | 3.2902e-05 | 3.2902e-05 | 0.0 | 0.00 Modify | 0.35827 | 0.35827 | 0.35827 | 0.0 | 0.35 Other | | 0.05948 | | | 0.06 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 165776 ave 165776 max 165776 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 331552 ave 331552 max 331552 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 331552 Ave neighs/atom = 82.888 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 312.718323495972, Press = -0.151441058749463 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 15.38 | 15.38 | 15.38 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 53000 -13104.729 -13104.729 -13262.968 -13262.968 306.12457 306.12457 67707.509 67707.509 -458.59712 -458.59712 54000 -13096.937 -13096.937 -13259.514 -13259.514 314.5148 314.5148 67701.457 67701.457 19.931963 19.931963 Loop time of 96.3211 on 1 procs for 1000 steps with 4000 atoms Performance: 0.897 ns/day, 26.756 hours/ns, 10.382 timesteps/s 52.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 95.912 | 95.912 | 95.912 | 0.0 | 99.58 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.058038 | 0.058038 | 0.058038 | 0.0 | 0.06 Output | 2.718e-05 | 2.718e-05 | 2.718e-05 | 0.0 | 0.00 Modify | 0.29139 | 0.29139 | 0.29139 | 0.0 | 0.30 Other | | 0.05937 | | | 0.06 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 165619 ave 165619 max 165619 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 331238 ave 331238 max 331238 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 331238 Ave neighs/atom = 82.8095 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 312.704904766824, Press = 0.360987875180995 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 15.38 | 15.38 | 15.38 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 54000 -13096.937 -13096.937 -13259.514 -13259.514 314.5148 314.5148 67701.457 67701.457 19.931963 19.931963 55000 -13100.308 -13100.308 -13262.064 -13262.064 312.92833 312.92833 67650.213 67650.213 317.26468 317.26468 Loop time of 96.1586 on 1 procs for 1000 steps with 4000 atoms Performance: 0.899 ns/day, 26.711 hours/ns, 10.399 timesteps/s 52.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 95.841 | 95.841 | 95.841 | 0.0 | 99.67 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.078595 | 0.078595 | 0.078595 | 0.0 | 0.08 Output | 3.314e-05 | 3.314e-05 | 3.314e-05 | 0.0 | 0.00 Modify | 0.19994 | 0.19994 | 0.19994 | 0.0 | 0.21 Other | | 0.03952 | | | 0.04 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 165586 ave 165586 max 165586 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 331172 ave 331172 max 331172 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 331172 Ave neighs/atom = 82.793 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 312.726855513283, Press = 0.0606633735519044 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 15.38 | 15.38 | 15.38 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 55000 -13100.308 -13100.308 -13262.064 -13262.064 312.92833 312.92833 67650.213 67650.213 317.26468 317.26468 56000 -13093.773 -13093.773 -13258.906 -13258.906 319.46147 319.46147 67758.881 67758.881 -606.90057 -606.90057 Loop time of 100.832 on 1 procs for 1000 steps with 4000 atoms Performance: 0.857 ns/day, 28.009 hours/ns, 9.917 timesteps/s 50.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 100.39 | 100.39 | 100.39 | 0.0 | 99.56 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.099852 | 0.099852 | 0.099852 | 0.0 | 0.10 Output | 3.2902e-05 | 3.2902e-05 | 3.2902e-05 | 0.0 | 0.00 Modify | 0.30376 | 0.30376 | 0.30376 | 0.0 | 0.30 Other | | 0.03994 | | | 0.04 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 165710 ave 165710 max 165710 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 331420 ave 331420 max 331420 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 331420 Ave neighs/atom = 82.855 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 312.757276539805, Press = -0.0654918609931101 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 15.38 | 15.38 | 15.38 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 56000 -13093.773 -13093.773 -13258.906 -13258.906 319.46147 319.46147 67758.881 67758.881 -606.90057 -606.90057 57000 -13101.289 -13101.289 -13263.981 -13263.981 314.7401 314.7401 67666.459 67666.459 -26.486505 -26.486505 Loop time of 88.1159 on 1 procs for 1000 steps with 4000 atoms Performance: 0.981 ns/day, 24.477 hours/ns, 11.349 timesteps/s 58.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 87.633 | 87.633 | 87.633 | 0.0 | 99.45 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.059872 | 0.059872 | 0.059872 | 0.0 | 0.07 Output | 3.7909e-05 | 3.7909e-05 | 3.7909e-05 | 0.0 | 0.00 Modify | 0.36285 | 0.36285 | 0.36285 | 0.0 | 0.41 Other | | 0.06004 | | | 0.07 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 165464 ave 165464 max 165464 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 330928 ave 330928 max 330928 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 330928 Ave neighs/atom = 82.732 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 312.769908015134, Press = 0.159693405032297 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 15.38 | 15.38 | 15.38 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 57000 -13101.289 -13101.289 -13263.981 -13263.981 314.7401 314.7401 67666.459 67666.459 -26.486505 -26.486505 58000 -13095.382 -13095.382 -13255.071 -13255.071 308.92935 308.92935 67757.967 67757.967 -357.28086 -357.28086 Loop time of 88.4933 on 1 procs for 1000 steps with 4000 atoms Performance: 0.976 ns/day, 24.581 hours/ns, 11.300 timesteps/s 57.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 88.073 | 88.073 | 88.073 | 0.0 | 99.53 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.080872 | 0.080872 | 0.080872 | 0.0 | 0.09 Output | 2.718e-05 | 2.718e-05 | 2.718e-05 | 0.0 | 0.00 Modify | 0.31951 | 0.31951 | 0.31951 | 0.0 | 0.36 Other | | 0.01978 | | | 0.02 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 165740 ave 165740 max 165740 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 331480 ave 331480 max 331480 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 331480 Ave neighs/atom = 82.87 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 312.780910879931, Press = 0.181294988629313 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 15.38 | 15.38 | 15.38 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 58000 -13095.382 -13095.382 -13255.071 -13255.071 308.92935 308.92935 67757.967 67757.967 -357.28086 -357.28086 59000 -13104.395 -13104.395 -13264.52 -13264.52 309.77387 309.77387 67579.699 67579.699 825.74063 825.74063 Loop time of 79.7093 on 1 procs for 1000 steps with 4000 atoms Performance: 1.084 ns/day, 22.141 hours/ns, 12.546 timesteps/s 64.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 79.391 | 79.391 | 79.391 | 0.0 | 99.60 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.059366 | 0.059366 | 0.059366 | 0.0 | 0.07 Output | 3.2902e-05 | 3.2902e-05 | 3.2902e-05 | 0.0 | 0.00 Modify | 0.23906 | 0.23906 | 0.23906 | 0.0 | 0.30 Other | | 0.01989 | | | 0.02 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 165489 ave 165489 max 165489 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 330978 ave 330978 max 330978 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 330978 Ave neighs/atom = 82.7445 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 312.77129124655, Press = 0.446942572437456 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 15.38 | 15.38 | 15.38 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 59000 -13104.395 -13104.395 -13264.52 -13264.52 309.77387 309.77387 67579.699 67579.699 825.74063 825.74063 60000 -13096.818 -13096.818 -13257.849 -13257.849 311.52472 311.52472 67698.329 67698.329 115.42746 115.42746 Loop time of 74.998 on 1 procs for 1000 steps with 4000 atoms Performance: 1.152 ns/day, 20.833 hours/ns, 13.334 timesteps/s 67.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 74.659 | 74.659 | 74.659 | 0.0 | 99.55 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.058642 | 0.058642 | 0.058642 | 0.0 | 0.08 Output | 3.314e-05 | 3.314e-05 | 3.314e-05 | 0.0 | 0.00 Modify | 0.24087 | 0.24087 | 0.24087 | 0.0 | 0.32 Other | | 0.03981 | | | 0.05 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 165829 ave 165829 max 165829 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 331658 ave 331658 max 331658 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 331658 Ave neighs/atom = 82.9145 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 312.754429206729, Press = -0.432873017546399 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 15.38 | 15.38 | 15.38 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 60000 -13096.818 -13096.818 -13257.849 -13257.849 311.52472 311.52472 67698.329 67698.329 115.42746 115.42746 61000 -13099.508 -13099.508 -13259.221 -13259.221 308.97501 308.97501 67747.905 67747.905 -557.23958 -557.23958 Loop time of 88.7464 on 1 procs for 1000 steps with 4000 atoms Performance: 0.974 ns/day, 24.652 hours/ns, 11.268 timesteps/s 57.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 88.386 | 88.386 | 88.386 | 0.0 | 99.59 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.078883 | 0.078883 | 0.078883 | 0.0 | 0.09 Output | 3.2902e-05 | 3.2902e-05 | 3.2902e-05 | 0.0 | 0.00 Modify | 0.26134 | 0.26134 | 0.26134 | 0.0 | 0.29 Other | | 0.01969 | | | 0.02 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 165562 ave 165562 max 165562 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 331124 ave 331124 max 331124 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 331124 Ave neighs/atom = 82.781 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 312.739600139319, Press = 0.469500579057039 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 15.38 | 15.38 | 15.38 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 61000 -13099.508 -13099.508 -13259.221 -13259.221 308.97501 308.97501 67747.905 67747.905 -557.23958 -557.23958 62000 -13101.584 -13101.584 -13262.968 -13262.968 312.20984 312.20984 67559.404 67559.404 1204.5862 1204.5862 Loop time of 84.8242 on 1 procs for 1000 steps with 4000 atoms Performance: 1.019 ns/day, 23.562 hours/ns, 11.789 timesteps/s 60.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 84.396 | 84.396 | 84.396 | 0.0 | 99.49 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.078501 | 0.078501 | 0.078501 | 0.0 | 0.09 Output | 3.4094e-05 | 3.4094e-05 | 3.4094e-05 | 0.0 | 0.00 Modify | 0.33038 | 0.33038 | 0.33038 | 0.0 | 0.39 Other | | 0.01949 | | | 0.02 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 165544 ave 165544 max 165544 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 331088 ave 331088 max 331088 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 331088 Ave neighs/atom = 82.772 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 312.744218410624, Press = 0.169705756599101 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 15.38 | 15.38 | 15.38 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 62000 -13101.584 -13101.584 -13262.968 -13262.968 312.20984 312.20984 67559.404 67559.404 1204.5862 1204.5862 63000 -13099.903 -13099.903 -13263.372 -13263.372 316.2412 316.2412 67725.304 67725.304 -588.68764 -588.68764 Loop time of 79.1555 on 1 procs for 1000 steps with 4000 atoms Performance: 1.092 ns/day, 21.988 hours/ns, 12.633 timesteps/s 64.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 78.916 | 78.916 | 78.916 | 0.0 | 99.70 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.038696 | 0.038696 | 0.038696 | 0.0 | 0.05 Output | 3.2187e-05 | 3.2187e-05 | 3.2187e-05 | 0.0 | 0.00 Modify | 0.16088 | 0.16088 | 0.16088 | 0.0 | 0.20 Other | | 0.03971 | | | 0.05 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 165820 ave 165820 max 165820 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 331640 ave 331640 max 331640 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 331640 Ave neighs/atom = 82.91 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 312.752350509456, Press = -0.630341134829264 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 15.38 | 15.38 | 15.38 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 63000 -13099.903 -13099.903 -13263.372 -13263.372 316.2412 316.2412 67725.304 67725.304 -588.68764 -588.68764 64000 -13091.514 -13091.514 -13258.603 -13258.603 323.24467 323.24467 67770.882 67770.882 -639.84683 -639.84683 Loop time of 79.9523 on 1 procs for 1000 steps with 4000 atoms Performance: 1.081 ns/day, 22.209 hours/ns, 12.507 timesteps/s 63.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 79.581 | 79.581 | 79.581 | 0.0 | 99.54 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.058798 | 0.058798 | 0.058798 | 0.0 | 0.07 Output | 4.5061e-05 | 4.5061e-05 | 4.5061e-05 | 0.0 | 0.00 Modify | 0.29224 | 0.29224 | 0.29224 | 0.0 | 0.37 Other | | 0.01984 | | | 0.02 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 165554 ave 165554 max 165554 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 331108 ave 331108 max 331108 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 331108 Ave neighs/atom = 82.777 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 312.788999844313, Press = 0.287442115696602 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 15.38 | 15.38 | 15.38 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 64000 -13091.514 -13091.514 -13258.603 -13258.603 323.24467 323.24467 67770.882 67770.882 -639.84683 -639.84683 65000 -13099.222 -13099.222 -13259.471 -13259.471 310.01231 310.01231 67632.436 67632.436 725.91224 725.91224 Loop time of 76.8211 on 1 procs for 1000 steps with 4000 atoms Performance: 1.125 ns/day, 21.339 hours/ns, 13.017 timesteps/s 65.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 76.487 | 76.487 | 76.487 | 0.0 | 99.57 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.038852 | 0.038852 | 0.038852 | 0.0 | 0.05 Output | 3.314e-05 | 3.314e-05 | 3.314e-05 | 0.0 | 0.00 Modify | 0.27524 | 0.27524 | 0.27524 | 0.0 | 0.36 Other | | 0.01961 | | | 0.03 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 165470 ave 165470 max 165470 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 330940 ave 330940 max 330940 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 330940 Ave neighs/atom = 82.735 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 312.808414998105, Press = 0.0981125227540369 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 15.38 | 15.38 | 15.38 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 65000 -13099.222 -13099.222 -13259.471 -13259.471 310.01231 310.01231 67632.436 67632.436 725.91224 725.91224 66000 -13100.45 -13100.45 -13261.456 -13261.456 311.47814 311.47814 67734.431 67734.431 -550.78579 -550.78579 Loop time of 62.824 on 1 procs for 1000 steps with 4000 atoms Performance: 1.375 ns/day, 17.451 hours/ns, 15.917 timesteps/s 80.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 62.524 | 62.524 | 62.524 | 0.0 | 99.52 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.078735 | 0.078735 | 0.078735 | 0.0 | 0.13 Output | 2.5988e-05 | 2.5988e-05 | 2.5988e-05 | 0.0 | 0.00 Modify | 0.20099 | 0.20099 | 0.20099 | 0.0 | 0.32 Other | | 0.01983 | | | 0.03 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 165655 ave 165655 max 165655 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 331310 ave 331310 max 331310 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 331310 Ave neighs/atom = 82.8275 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 312.836791880997, Press = -0.202830284418892 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 15.38 | 15.38 | 15.38 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 66000 -13100.45 -13100.45 -13261.456 -13261.456 311.47814 311.47814 67734.431 67734.431 -550.78579 -550.78579 67000 -13093.96 -13093.96 -13258.022 -13258.022 317.39029 317.39029 67721.73 67721.73 -122.52822 -122.52822 Loop time of 80.6387 on 1 procs for 1000 steps with 4000 atoms Performance: 1.071 ns/day, 22.400 hours/ns, 12.401 timesteps/s 63.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 80.229 | 80.229 | 80.229 | 0.0 | 99.49 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.09829 | 0.09829 | 0.09829 | 0.0 | 0.12 Output | 3.2902e-05 | 3.2902e-05 | 3.2902e-05 | 0.0 | 0.00 Modify | 0.27156 | 0.27156 | 0.27156 | 0.0 | 0.34 Other | | 0.03959 | | | 0.05 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 165559 ave 165559 max 165559 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 331118 ave 331118 max 331118 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 331118 Ave neighs/atom = 82.7795 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 312.850258515916, Press = 0.901634656619807 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 15.38 | 15.38 | 15.38 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 67000 -13093.96 -13093.96 -13258.022 -13258.022 317.39029 317.39029 67721.73 67721.73 -122.52822 -122.52822 68000 -13100.596 -13100.596 -13261.458 -13261.458 311.197 311.197 67545.988 67545.988 1463.8992 1463.8992 Loop time of 83.3281 on 1 procs for 1000 steps with 4000 atoms Performance: 1.037 ns/day, 23.147 hours/ns, 12.001 timesteps/s 61.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 83.008 | 83.008 | 83.008 | 0.0 | 99.62 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.03868 | 0.03868 | 0.03868 | 0.0 | 0.05 Output | 3.314e-05 | 3.314e-05 | 3.314e-05 | 0.0 | 0.00 Modify | 0.26168 | 0.26168 | 0.26168 | 0.0 | 0.31 Other | | 0.01968 | | | 0.02 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 165525 ave 165525 max 165525 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 331050 ave 331050 max 331050 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 331050 Ave neighs/atom = 82.7625 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 312.874917180959, Press = -0.464282913553592 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 15.38 | 15.38 | 15.38 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 68000 -13100.596 -13100.596 -13261.458 -13261.458 311.197 311.197 67545.988 67545.988 1463.8992 1463.8992 69000 -13099.314 -13099.314 -13259.191 -13259.191 309.29393 309.29393 67756.065 67756.065 -673.94868 -673.94868 Loop time of 98.7244 on 1 procs for 1000 steps with 4000 atoms Performance: 0.875 ns/day, 27.423 hours/ns, 10.129 timesteps/s 52.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 98.37 | 98.37 | 98.37 | 0.0 | 99.64 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.059007 | 0.059007 | 0.059007 | 0.0 | 0.06 Output | 3.314e-05 | 3.314e-05 | 3.314e-05 | 0.0 | 0.00 Modify | 0.27601 | 0.27601 | 0.27601 | 0.0 | 0.28 Other | | 0.01988 | | | 0.02 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 165807 ave 165807 max 165807 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 331614 ave 331614 max 331614 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 331614 Ave neighs/atom = 82.9035 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 312.89005327519, Press = 0.0848453095167908 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 15.38 | 15.38 | 15.38 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 69000 -13099.314 -13099.314 -13259.191 -13259.191 309.29393 309.29393 67756.065 67756.065 -673.94868 -673.94868 70000 -13100.418 -13100.418 -13264.496 -13264.496 317.42043 317.42043 67672.722 67672.722 -75.29868 -75.29868 Loop time of 116.694 on 1 procs for 1000 steps with 4000 atoms Performance: 0.740 ns/day, 32.415 hours/ns, 8.569 timesteps/s 43.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 116.12 | 116.12 | 116.12 | 0.0 | 99.51 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.07991 | 0.07991 | 0.07991 | 0.0 | 0.07 Output | 3.2902e-05 | 3.2902e-05 | 3.2902e-05 | 0.0 | 0.00 Modify | 0.42403 | 0.42403 | 0.42403 | 0.0 | 0.36 Other | | 0.07004 | | | 0.06 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 165515 ave 165515 max 165515 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 331030 ave 331030 max 331030 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 331030 Ave neighs/atom = 82.7575 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 312.897838196127, Press = 0.276299438968052 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 15.38 | 15.38 | 15.38 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 70000 -13100.418 -13100.418 -13264.496 -13264.496 317.42043 317.42043 67672.722 67672.722 -75.29868 -75.29868 71000 -13099.32 -13099.32 -13258.559 -13258.559 308.05986 308.05986 67633.357 67633.357 729.72398 729.72398 Loop time of 110.646 on 1 procs for 1000 steps with 4000 atoms Performance: 0.781 ns/day, 30.735 hours/ns, 9.038 timesteps/s 46.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 110.18 | 110.18 | 110.18 | 0.0 | 99.58 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.079521 | 0.079521 | 0.079521 | 0.0 | 0.07 Output | 3.314e-05 | 3.314e-05 | 3.314e-05 | 0.0 | 0.00 Modify | 0.34357 | 0.34357 | 0.34357 | 0.0 | 0.31 Other | | 0.03967 | | | 0.04 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 165628 ave 165628 max 165628 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 331256 ave 331256 max 331256 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 331256 Ave neighs/atom = 82.814 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 312.880152338084, Press = -0.146870511904951 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 15.38 | 15.38 | 15.38 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 71000 -13099.32 -13099.32 -13258.559 -13258.559 308.05986 308.05986 67633.357 67633.357 729.72398 729.72398 72000 -13094.792 -13094.792 -13257.479 -13257.479 314.72953 314.72953 67810.703 67810.703 -1050.4127 -1050.4127 Loop time of 90.5722 on 1 procs for 1000 steps with 4000 atoms Performance: 0.954 ns/day, 25.159 hours/ns, 11.041 timesteps/s 56.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 90.13 | 90.13 | 90.13 | 0.0 | 99.51 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.038821 | 0.038821 | 0.038821 | 0.0 | 0.04 Output | 2.5988e-05 | 2.5988e-05 | 2.5988e-05 | 0.0 | 0.00 Modify | 0.34319 | 0.34319 | 0.34319 | 0.0 | 0.38 Other | | 0.06025 | | | 0.07 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 165762 ave 165762 max 165762 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 331524 ave 331524 max 331524 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 331524 Ave neighs/atom = 82.881 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 312.89011768139, Press = -0.0474907660747453 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 15.38 | 15.38 | 15.38 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 72000 -13094.792 -13094.792 -13257.479 -13257.479 314.72953 314.72953 67810.703 67810.703 -1050.4127 -1050.4127 73000 -13099.042 -13099.042 -13262.26 -13262.26 315.75604 315.75604 67559.724 67559.724 1297.4764 1297.4764 Loop time of 77.921 on 1 procs for 1000 steps with 4000 atoms Performance: 1.109 ns/day, 21.645 hours/ns, 12.834 timesteps/s 65.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 77.599 | 77.599 | 77.599 | 0.0 | 99.59 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.039035 | 0.039035 | 0.039035 | 0.0 | 0.05 Output | 3.2902e-05 | 3.2902e-05 | 3.2902e-05 | 0.0 | 0.00 Modify | 0.24282 | 0.24282 | 0.24282 | 0.0 | 0.31 Other | | 0.03976 | | | 0.05 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 165414 ave 165414 max 165414 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 330828 ave 330828 max 330828 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 330828 Ave neighs/atom = 82.707 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 312.887170384125, Press = 0.79350192419476 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 15.38 | 15.38 | 15.38 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 73000 -13099.042 -13099.042 -13262.26 -13262.26 315.75604 315.75604 67559.724 67559.724 1297.4764 1297.4764 74000 -13100.697 -13100.697 -13260.555 -13260.555 309.25647 309.25647 67712.329 67712.329 -310.4041 -310.4041 Loop time of 75.9171 on 1 procs for 1000 steps with 4000 atoms Performance: 1.138 ns/day, 21.088 hours/ns, 13.172 timesteps/s 67.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 75.555 | 75.555 | 75.555 | 0.0 | 99.52 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.039127 | 0.039127 | 0.039127 | 0.0 | 0.05 Output | 6.6996e-05 | 6.6996e-05 | 6.6996e-05 | 0.0 | 0.00 Modify | 0.28296 | 0.28296 | 0.28296 | 0.0 | 0.37 Other | | 0.04008 | | | 0.05 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 165848 ave 165848 max 165848 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 331696 ave 331696 max 331696 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 331696 Ave neighs/atom = 82.924 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 312.888733599361, Press = -0.538045612352508 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 15.38 | 15.38 | 15.38 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 74000 -13100.697 -13100.697 -13260.555 -13260.555 309.25647 309.25647 67712.329 67712.329 -310.4041 -310.4041 75000 -13098.363 -13098.363 -13264.354 -13264.354 321.11956 321.11956 67755.371 67755.371 -986.28973 -986.28973 Loop time of 93.6499 on 1 procs for 1000 steps with 4000 atoms Performance: 0.923 ns/day, 26.014 hours/ns, 10.678 timesteps/s 54.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 93.267 | 93.267 | 93.267 | 0.0 | 99.59 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.079841 | 0.079841 | 0.079841 | 0.0 | 0.09 Output | 3.4094e-05 | 3.4094e-05 | 3.4094e-05 | 0.0 | 0.00 Modify | 0.24337 | 0.24337 | 0.24337 | 0.0 | 0.26 Other | | 0.06 | | | 0.06 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 165613 ave 165613 max 165613 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 331226 ave 331226 max 331226 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 331226 Ave neighs/atom = 82.8065 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 312.870032375948, Press = 0.476488445716805 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 15.38 | 15.38 | 15.38 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 75000 -13098.363 -13098.363 -13264.354 -13264.354 321.11956 321.11956 67755.371 67755.371 -986.28973 -986.28973 76000 -13101.71 -13101.71 -13262.525 -13262.525 311.10777 311.10777 67580.289 67580.289 1043.7789 1043.7789 Loop time of 84.6461 on 1 procs for 1000 steps with 4000 atoms Performance: 1.021 ns/day, 23.513 hours/ns, 11.814 timesteps/s 60.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 84.32 | 84.32 | 84.32 | 0.0 | 99.61 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.039621 | 0.039621 | 0.039621 | 0.0 | 0.05 Output | 5.1975e-05 | 5.1975e-05 | 5.1975e-05 | 0.0 | 0.00 Modify | 0.26596 | 0.26596 | 0.26596 | 0.0 | 0.31 Other | | 0.0204 | | | 0.02 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 165549 ave 165549 max 165549 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 331098 ave 331098 max 331098 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 331098 Ave neighs/atom = 82.7745 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 312.867578170917, Press = 0.302354701291427 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 15.38 | 15.38 | 15.38 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 76000 -13101.71 -13101.71 -13262.525 -13262.525 311.10777 311.10777 67580.289 67580.289 1043.7789 1043.7789 77000 -13098.57 -13098.57 -13261.095 -13261.095 314.41533 314.41533 67725.162 67725.162 -391.64686 -391.64686 Loop time of 89.2019 on 1 procs for 1000 steps with 4000 atoms Performance: 0.969 ns/day, 24.778 hours/ns, 11.211 timesteps/s 57.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 88.9 | 88.9 | 88.9 | 0.0 | 99.66 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.059059 | 0.059059 | 0.059059 | 0.0 | 0.07 Output | 2.6941e-05 | 2.6941e-05 | 2.6941e-05 | 0.0 | 0.00 Modify | 0.22254 | 0.22254 | 0.22254 | 0.0 | 0.25 Other | | 0.02006 | | | 0.02 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 165848 ave 165848 max 165848 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 331696 ave 331696 max 331696 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 331696 Ave neighs/atom = 82.924 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 312.871797965773, Press = -0.348909338724424 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 15.38 | 15.38 | 15.38 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 77000 -13098.57 -13098.57 -13261.095 -13261.095 314.41533 314.41533 67725.162 67725.162 -391.64686 -391.64686 78000 -13099.85 -13099.85 -13262.953 -13262.953 315.53535 315.53535 67737.604 67737.604 -680.19263 -680.19263 Loop time of 101.07 on 1 procs for 1000 steps with 4000 atoms Performance: 0.855 ns/day, 28.075 hours/ns, 9.894 timesteps/s 51.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 100.59 | 100.59 | 100.59 | 0.0 | 99.53 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.11997 | 0.11997 | 0.11997 | 0.0 | 0.12 Output | 3.4094e-05 | 3.4094e-05 | 3.4094e-05 | 0.0 | 0.00 Modify | 0.31583 | 0.31583 | 0.31583 | 0.0 | 0.31 Other | | 0.04033 | | | 0.04 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 165542 ave 165542 max 165542 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 331084 ave 331084 max 331084 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 331084 Ave neighs/atom = 82.771 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 312.844499198559, Press = 0.399666974428848 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 15.38 | 15.38 | 15.38 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 78000 -13099.85 -13099.85 -13262.953 -13262.953 315.53535 315.53535 67737.604 67737.604 -680.19263 -680.19263 79000 -13101.064 -13101.064 -13262.536 -13262.536 312.37774 312.37774 67636.13 67636.13 462.57566 462.57566 Loop time of 104.994 on 1 procs for 1000 steps with 4000 atoms Performance: 0.823 ns/day, 29.165 hours/ns, 9.524 timesteps/s 49.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 104.44 | 104.44 | 104.44 | 0.0 | 99.47 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.11983 | 0.11983 | 0.11983 | 0.0 | 0.11 Output | 3.5048e-05 | 3.5048e-05 | 3.5048e-05 | 0.0 | 0.00 Modify | 0.37799 | 0.37799 | 0.37799 | 0.0 | 0.36 Other | | 0.06026 | | | 0.06 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 165569 ave 165569 max 165569 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 331138 ave 331138 max 331138 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 331138 Ave neighs/atom = 82.7845 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 312.839594713913, Press = 0.00159654924752429 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 15.38 | 15.38 | 15.38 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 79000 -13101.064 -13101.064 -13262.536 -13262.536 312.37774 312.37774 67636.13 67636.13 462.57566 462.57566 80000 -13095.499 -13095.499 -13258.906 -13258.906 316.1211 316.1211 67763.114 67763.114 -580.8223 -580.8223 Loop time of 104.008 on 1 procs for 1000 steps with 4000 atoms Performance: 0.831 ns/day, 28.891 hours/ns, 9.615 timesteps/s 50.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 103.56 | 103.56 | 103.56 | 0.0 | 99.57 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.060185 | 0.060185 | 0.060185 | 0.0 | 0.06 Output | 3.314e-05 | 3.314e-05 | 3.314e-05 | 0.0 | 0.00 Modify | 0.32442 | 0.32442 | 0.32442 | 0.0 | 0.31 Other | | 0.06038 | | | 0.06 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 165686 ave 165686 max 165686 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 331372 ave 331372 max 331372 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 331372 Ave neighs/atom = 82.843 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 312.843197171952, Press = 0.0773147628305705 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 15.38 | 15.38 | 15.38 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 80000 -13095.499 -13095.499 -13258.906 -13258.906 316.1211 316.1211 67763.114 67763.114 -580.8223 -580.8223 81000 -13098.514 -13098.514 -13261.71 -13261.71 315.71378 315.71378 67660.745 67660.745 259.08998 259.08998 Loop time of 115.23 on 1 procs for 1000 steps with 4000 atoms Performance: 0.750 ns/day, 32.008 hours/ns, 8.678 timesteps/s 45.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 114.75 | 114.75 | 114.75 | 0.0 | 99.58 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.098684 | 0.098684 | 0.098684 | 0.0 | 0.09 Output | 4.5061e-05 | 4.5061e-05 | 4.5061e-05 | 0.0 | 0.00 Modify | 0.3259 | 0.3259 | 0.3259 | 0.0 | 0.28 Other | | 0.06023 | | | 0.05 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 165560 ave 165560 max 165560 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 331120 ave 331120 max 331120 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 331120 Ave neighs/atom = 82.78 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 312.851523503964, Press = 0.0997479770651773 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 15.38 | 15.38 | 15.38 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 81000 -13098.514 -13098.514 -13261.71 -13261.71 315.71378 315.71378 67660.745 67660.745 259.08998 259.08998 82000 -13100.057 -13100.057 -13260.372 -13260.372 310.13974 310.13974 67715.723 67715.723 -284.75462 -284.75462 Loop time of 121.622 on 1 procs for 1000 steps with 4000 atoms Performance: 0.710 ns/day, 33.784 hours/ns, 8.222 timesteps/s 42.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 121.1 | 121.1 | 121.1 | 0.0 | 99.57 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.099663 | 0.099663 | 0.099663 | 0.0 | 0.08 Output | 3.5048e-05 | 3.5048e-05 | 3.5048e-05 | 0.0 | 0.00 Modify | 0.38938 | 0.38938 | 0.38938 | 0.0 | 0.32 Other | | 0.03191 | | | 0.03 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 165654 ave 165654 max 165654 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 331308 ave 331308 max 331308 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 331308 Ave neighs/atom = 82.827 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 312.862099111417, Press = 0.0320785913148158 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 15.38 | 15.38 | 15.38 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 82000 -13100.057 -13100.057 -13260.372 -13260.372 310.13974 310.13974 67715.723 67715.723 -284.75462 -284.75462 83000 -13099.636 -13099.636 -13261.379 -13261.379 312.9029 312.9029 67663.891 67663.891 205.5447 205.5447 Loop time of 115.448 on 1 procs for 1000 steps with 4000 atoms Performance: 0.748 ns/day, 32.069 hours/ns, 8.662 timesteps/s 44.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 115.04 | 115.04 | 115.04 | 0.0 | 99.65 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.059469 | 0.059469 | 0.059469 | 0.0 | 0.05 Output | 3.2902e-05 | 3.2902e-05 | 3.2902e-05 | 0.0 | 0.00 Modify | 0.30484 | 0.30484 | 0.30484 | 0.0 | 0.26 Other | | 0.04043 | | | 0.04 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 165603 ave 165603 max 165603 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 331206 ave 331206 max 331206 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 331206 Ave neighs/atom = 82.8015 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 312.880977404705, Press = -0.0012043261573756 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 15.38 | 15.38 | 15.38 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 83000 -13099.636 -13099.636 -13261.379 -13261.379 312.9029 312.9029 67663.891 67663.891 205.5447 205.5447 84000 -13096.823 -13096.823 -13258.294 -13258.294 312.37676 312.37676 67735.023 67735.023 -291.45365 -291.45365 Loop time of 100.929 on 1 procs for 1000 steps with 4000 atoms Performance: 0.856 ns/day, 28.036 hours/ns, 9.908 timesteps/s 51.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 100.54 | 100.54 | 100.54 | 0.0 | 99.62 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.079189 | 0.079189 | 0.079189 | 0.0 | 0.08 Output | 3.4094e-05 | 3.4094e-05 | 3.4094e-05 | 0.0 | 0.00 Modify | 0.28684 | 0.28684 | 0.28684 | 0.0 | 0.28 Other | | 0.01999 | | | 0.02 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 165705 ave 165705 max 165705 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 331410 ave 331410 max 331410 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 331410 Ave neighs/atom = 82.8525 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 312.897432820503, Press = -0.0393624940900961 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 15.38 | 15.38 | 15.38 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 84000 -13096.823 -13096.823 -13258.294 -13258.294 312.37676 312.37676 67735.023 67735.023 -291.45365 -291.45365 85000 -13095.262 -13095.262 -13261.27 -13261.27 321.15323 321.15323 67618.954 67618.954 848.7873 848.7873 Loop time of 88.6442 on 1 procs for 1000 steps with 4000 atoms Performance: 0.975 ns/day, 24.623 hours/ns, 11.281 timesteps/s 58.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 88.127 | 88.127 | 88.127 | 0.0 | 99.42 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.079398 | 0.079398 | 0.079398 | 0.0 | 0.09 Output | 2.5988e-05 | 2.5988e-05 | 2.5988e-05 | 0.0 | 0.00 Modify | 0.39802 | 0.39802 | 0.39802 | 0.0 | 0.45 Other | | 0.03998 | | | 0.05 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 165525 ave 165525 max 165525 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 331050 ave 331050 max 331050 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 331050 Ave neighs/atom = 82.7625 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 312.902387679021, Press = 0.539232508742188 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 15.38 | 15.38 | 15.38 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 85000 -13095.262 -13095.262 -13261.27 -13261.27 321.15323 321.15323 67618.954 67618.954 848.7873 848.7873 86000 -13097.897 -13097.897 -13258.272 -13258.272 310.25527 310.25527 67687.187 67687.187 212.62292 212.62292 Loop time of 82.6298 on 1 procs for 1000 steps with 4000 atoms Performance: 1.046 ns/day, 22.953 hours/ns, 12.102 timesteps/s 61.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 82.288 | 82.288 | 82.288 | 0.0 | 99.59 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.039013 | 0.039013 | 0.039013 | 0.0 | 0.05 Output | 3.2902e-05 | 3.2902e-05 | 3.2902e-05 | 0.0 | 0.00 Modify | 0.26322 | 0.26322 | 0.26322 | 0.0 | 0.32 Other | | 0.03985 | | | 0.05 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 165673 ave 165673 max 165673 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 331346 ave 331346 max 331346 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 331346 Ave neighs/atom = 82.8365 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 312.930887712834, Press = -0.874445281338331 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 15.38 | 15.38 | 15.38 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 86000 -13097.897 -13097.897 -13258.272 -13258.272 310.25527 310.25527 67687.187 67687.187 212.62292 212.62292 87000 -13097.587 -13097.587 -13260.339 -13260.339 314.85516 314.85516 67786.03 67786.03 -1007.5919 -1007.5919 Loop time of 88.6716 on 1 procs for 1000 steps with 4000 atoms Performance: 0.974 ns/day, 24.631 hours/ns, 11.278 timesteps/s 57.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 88.329 | 88.329 | 88.329 | 0.0 | 99.61 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.059308 | 0.059308 | 0.059308 | 0.0 | 0.07 Output | 2.6941e-05 | 2.6941e-05 | 2.6941e-05 | 0.0 | 0.00 Modify | 0.24353 | 0.24353 | 0.24353 | 0.0 | 0.27 Other | | 0.04023 | | | 0.05 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 165639 ave 165639 max 165639 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 331278 ave 331278 max 331278 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 331278 Ave neighs/atom = 82.8195 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 312.940111167432, Press = 0.273520894704785 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 15.38 | 15.38 | 15.38 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 87000 -13097.587 -13097.587 -13260.339 -13260.339 314.85516 314.85516 67786.03 67786.03 -1007.5919 -1007.5919 88000 -13094.425 -13094.425 -13258.601 -13258.601 317.60998 317.60998 67623.265 67623.265 979.82339 979.82339 Loop time of 95.6513 on 1 procs for 1000 steps with 4000 atoms Performance: 0.903 ns/day, 26.570 hours/ns, 10.455 timesteps/s 53.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 95.196 | 95.196 | 95.196 | 0.0 | 99.52 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.08969 | 0.08969 | 0.08969 | 0.0 | 0.09 Output | 3.4094e-05 | 3.4094e-05 | 3.4094e-05 | 0.0 | 0.00 Modify | 0.34556 | 0.34556 | 0.34556 | 0.0 | 0.36 Other | | 0.02011 | | | 0.02 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 165502 ave 165502 max 165502 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 331004 ave 331004 max 331004 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 331004 Ave neighs/atom = 82.751 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 312.966944367361, Press = 0.276580175206519 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 15.38 | 15.38 | 15.38 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 88000 -13094.425 -13094.425 -13258.601 -13258.601 317.60998 317.60998 67623.265 67623.265 979.82339 979.82339 89000 -13099.08 -13099.08 -13261.412 -13261.412 314.04182 314.04182 67684.765 67684.765 -2.0262783 -2.0262783 Loop time of 84.7424 on 1 procs for 1000 steps with 4000 atoms Performance: 1.020 ns/day, 23.540 hours/ns, 11.800 timesteps/s 60.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 84.318 | 84.318 | 84.318 | 0.0 | 99.50 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.10002 | 0.10002 | 0.10002 | 0.0 | 0.12 Output | 3.2902e-05 | 3.2902e-05 | 3.2902e-05 | 0.0 | 0.00 Modify | 0.2644 | 0.2644 | 0.2644 | 0.0 | 0.31 Other | | 0.06019 | | | 0.07 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 165694 ave 165694 max 165694 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 331388 ave 331388 max 331388 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 331388 Ave neighs/atom = 82.847 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${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 67690.139554255 print "LAMMPS calculation completed" LAMMPS calculation completed quit 0